REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2b9v_1_P DATA FIRST_RESID 50 DATA SEQUENCE HDPLSVQTGS DIPXXXXXXX XXQRDYIKRE VMVPMRDGVK LYTVIVIPKN DATA SEQUENCE ARNAPILLTR TPYNAKGRAN RVPNALTMRE VLPQGDDVFV EGGYIRVFQD DATA SEQUENCE IRGKYGSQGD YVMTRPPHGP LNPTKTDETT DAWDTVDWLV HNVPESNGRV DATA SEQUENCE GMTGSSYEGF TVVMALLDPH PALKVAAPES PMVDGWMGDD WFHYGAFRQG DATA SEQUENCE AFDYFVSQMT ARGGGNDIPR RDADDYTNFL KAGSAGSFAT QAGLDQYPFW DATA SEQUENCE QRMHAHPAYD AFWQGQALDK ILAQRKPTVP MLWEQGLWDQ EDMWGAIHAW DATA SEQUENCE QALKDADVKA PNTLVMGPWR HSGVNYNGST LGPLEFEGDT AHQYRRDVFR DATA SEQUENCE PFFDEYLKPG SASVHLPDAI IYNTGDQKWD YYRSWPSVCE SNCTGGLTPL DATA SEQUENCE YLADGHGLSF THPAADGADS YVSDPAHPVP FISRPFAFAQ SSRWKPWLVQ DATA SEQUENCE DQREAESRPD VVTYETEVLD EPVRVSGVPV ADLFAATSGT DSDWVVKLID DATA SEQUENCE VQPAMTPDDP KMGGYELPVS MDIFRGRYRK DFAKPEALQP DATLHYHFTL DATA SEQUENCE PAVNHVFAKG HRIMVQIQSS WFPLYDRNPQ KFVPNIFDAK PADYTVATQS DATA SEQUENCE IHHGGKEATS ILLPVVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 50 H HA 0.000 nan 4.556 nan 0.000 0.296 50 H C 0.000 175.328 175.328 0.001 0.000 0.993 50 H CA 0.000 56.048 56.048 0.001 0.000 1.023 50 H CB 0.000 29.762 29.762 0.001 0.000 1.292 51 D N 4.563 124.975 120.400 0.019 0.000 2.371 51 D HA 0.142 4.782 4.640 0.000 0.000 0.256 51 D C -1.198 175.089 176.300 -0.023 0.000 1.193 51 D CA -1.944 52.041 54.000 -0.026 0.000 0.881 51 D CB 1.360 42.162 40.800 0.002 0.000 1.143 51 D HN 0.285 nan 8.370 nan 0.000 0.473 52 P HA -0.065 nan 4.420 nan 0.000 0.225 52 P C 1.216 178.513 177.300 -0.005 0.000 1.156 52 P CA 0.616 63.696 63.100 -0.034 0.000 0.787 52 P CB 0.257 31.921 31.700 -0.061 0.000 0.802 53 L N -1.364 119.855 121.223 -0.008 0.000 2.627 53 L HA 0.124 4.464 4.340 0.000 0.000 0.233 53 L C 1.681 178.555 176.870 0.007 0.000 1.144 53 L CA 0.513 55.352 54.840 -0.001 0.000 0.892 53 L CB -0.316 41.740 42.059 -0.005 0.000 1.039 53 L HN -0.037 nan 8.230 nan 0.000 0.442 54 S N -2.015 113.694 115.700 0.015 0.000 2.918 54 S HA 0.183 4.653 4.470 0.000 0.000 0.264 54 S C 0.321 174.939 174.600 0.030 0.000 1.078 54 S CA -0.206 58.005 58.200 0.020 0.000 0.918 54 S CB 1.123 64.335 63.200 0.019 0.000 0.882 54 S HN -0.053 nan 8.310 nan 0.000 0.466 55 V N 3.232 123.175 119.914 0.048 0.000 2.357 55 V HA 0.584 4.704 4.120 0.000 0.000 0.284 55 V C -0.659 175.485 176.094 0.084 0.000 1.018 55 V CA -0.480 61.859 62.300 0.066 0.000 0.841 55 V CB 1.362 33.243 31.823 0.097 0.000 0.991 55 V HN 0.245 nan 8.190 nan 0.000 0.437 56 Q N 3.263 123.097 119.800 0.056 0.000 2.347 56 Q HA 0.425 4.765 4.340 0.000 0.000 0.262 56 Q C 0.636 176.662 176.000 0.044 0.000 0.980 56 Q CA -0.008 55.827 55.803 0.054 0.000 0.867 56 Q CB 1.726 30.484 28.738 0.033 0.000 1.242 56 Q HN 0.877 nan 8.270 nan 0.000 0.453 57 T N -0.145 114.442 114.554 0.055 0.000 3.001 57 T HA 0.398 4.748 4.350 0.000 0.000 0.251 57 T C 0.811 175.524 174.700 0.021 0.000 1.040 57 T CA 0.276 62.387 62.100 0.019 0.000 0.985 57 T CB 0.470 69.326 68.868 -0.020 0.000 1.011 57 T HN 0.457 nan 8.240 nan 0.000 0.509 58 G N 1.041 109.863 108.800 0.035 0.000 2.849 58 G HA2 0.541 4.501 3.960 0.000 0.000 0.174 58 G HA3 0.541 4.501 3.960 0.000 0.000 0.174 58 G C -0.781 174.131 174.900 0.019 0.000 1.370 58 G CA -0.535 44.582 45.100 0.027 0.000 1.040 58 G HN 0.344 nan 8.290 nan 0.000 0.582 59 S N -1.118 114.593 115.700 0.017 0.000 2.549 59 S HA 0.400 4.870 4.470 0.000 0.000 0.297 59 S C -0.142 174.466 174.600 0.013 0.000 1.115 59 S CA -0.596 57.612 58.200 0.013 0.000 1.059 59 S CB 1.543 64.750 63.200 0.011 0.000 1.046 59 S HN 0.344 nan 8.310 nan 0.000 0.506 60 D N 2.410 122.816 120.400 0.011 0.000 2.340 60 D HA 0.229 4.869 4.640 0.000 0.000 0.220 60 D C -0.076 176.230 176.300 0.009 0.000 1.039 60 D CA 0.450 54.456 54.000 0.010 0.000 0.866 60 D CB 0.068 40.874 40.800 0.009 0.000 0.913 60 D HN 0.485 nan 8.370 nan 0.000 0.523 61 I N 2.756 123.331 120.570 0.008 0.000 2.297 61 I HA 0.174 4.344 4.170 0.000 0.000 0.291 61 I C -1.549 174.573 176.117 0.008 0.000 1.033 61 I CA -1.700 59.605 61.300 0.008 0.000 1.253 61 I CB 1.009 39.014 38.000 0.007 0.000 1.396 61 I HN -0.228 nan 8.210 nan 0.000 0.476 73 R N 1.980 122.407 120.500 -0.121 0.000 2.679 73 R HA 0.049 4.389 4.340 0.000 0.000 0.269 73 R C 0.262 176.485 176.300 -0.128 0.000 1.076 73 R CA 0.706 56.688 56.100 -0.196 0.000 1.160 73 R CB 0.269 30.254 30.300 -0.526 0.000 1.054 73 R HN 0.114 nan 8.270 nan 0.000 0.507 74 D N 0.524 120.912 120.400 -0.020 0.000 2.463 74 D HA 0.039 4.679 4.640 0.000 0.000 0.224 74 D C -0.631 175.766 176.300 0.163 0.000 1.174 74 D CA -0.186 53.855 54.000 0.069 0.000 0.829 74 D CB -0.114 40.752 40.800 0.110 0.000 0.993 74 D HN 0.491 nan 8.370 nan 0.000 0.497 75 Y N -1.260 119.055 120.300 0.024 0.000 2.656 75 Y HA 0.559 5.109 4.550 0.000 0.000 0.334 75 Y C -1.452 174.465 175.900 0.028 0.000 1.179 75 Y CA -1.861 56.256 58.100 0.029 0.000 1.050 75 Y CB 0.946 39.428 38.460 0.037 0.000 1.308 75 Y HN -0.045 nan 8.280 nan 0.000 0.456 76 I N 0.355 121.028 120.570 0.171 0.000 2.545 76 I HA 0.683 4.853 4.170 0.000 0.000 0.292 76 I C -1.437 174.823 176.117 0.239 0.000 1.040 76 I CA -1.055 60.294 61.300 0.082 0.000 1.068 76 I CB 2.311 40.332 38.000 0.036 0.000 1.251 76 I HN 0.777 nan 8.210 nan 0.000 0.424 77 K N 6.116 126.640 120.400 0.206 0.000 2.358 77 K HA 0.566 4.886 4.320 0.000 0.000 0.260 77 K C -1.012 175.655 176.600 0.112 0.000 0.956 77 K CA -0.673 55.734 56.287 0.199 0.000 0.834 77 K CB 1.618 34.269 32.500 0.252 0.000 1.102 77 K HN 0.753 nan 8.250 nan 0.000 0.431 78 R N 2.585 123.136 120.500 0.085 0.000 2.664 78 R HA 0.297 4.637 4.340 0.000 0.000 0.286 78 R C -0.838 175.462 176.300 0.000 0.000 0.967 78 R CA -0.757 55.376 56.100 0.054 0.000 0.933 78 R CB 1.858 32.200 30.300 0.069 0.000 1.146 78 R HN 0.593 nan 8.270 nan 0.000 0.468 79 E N 1.803 121.985 120.200 -0.030 0.000 2.191 79 E HA 0.379 4.729 4.350 0.000 0.000 0.263 79 E C -1.077 175.438 176.600 -0.142 0.000 0.881 79 E CA -0.675 55.631 56.400 -0.156 0.000 0.757 79 E CB 2.344 32.021 29.700 -0.039 0.000 1.147 79 E HN 0.142 nan 8.360 nan 0.000 0.414 80 V N 2.469 122.231 119.914 -0.254 0.000 3.001 80 V HA 0.442 4.562 4.120 0.000 0.000 0.314 80 V C -0.423 175.505 176.094 -0.277 0.000 1.099 80 V CA -1.089 61.082 62.300 -0.215 0.000 0.989 80 V CB 2.115 33.773 31.823 -0.275 0.000 1.040 80 V HN 0.687 nan 8.190 nan 0.000 0.434 81 M N 2.627 122.106 119.600 -0.203 0.000 2.055 81 M HA 0.401 4.881 4.480 0.000 0.000 0.346 81 M C -0.770 175.355 176.300 -0.292 0.000 1.074 81 M CA -0.403 54.799 55.300 -0.163 0.000 1.009 81 M CB 0.926 33.500 32.600 -0.042 0.000 1.423 81 M HN 0.372 nan 8.290 nan 0.000 0.410 82 V N 7.191 126.850 119.914 -0.425 0.000 2.408 82 V HA 0.264 4.384 4.120 0.000 0.000 0.267 82 V C -1.829 174.104 176.094 -0.269 0.000 1.047 82 V CA -1.182 60.754 62.300 -0.607 0.000 0.937 82 V CB 0.748 32.146 31.823 -0.708 0.000 0.999 82 V HN 0.545 nan 8.190 nan 0.000 0.472 83 P HA 0.286 nan 4.420 nan 0.000 0.280 83 P C -0.514 176.797 177.300 0.018 0.000 1.244 83 P CA -0.408 62.671 63.100 -0.034 0.000 0.784 83 P CB 0.963 32.672 31.700 0.015 0.000 0.913 84 M N 2.836 122.458 119.600 0.038 0.000 2.369 84 M HA 0.258 4.738 4.480 0.000 0.000 0.291 84 M C 2.090 178.434 176.300 0.074 0.000 1.178 84 M CA -0.647 54.696 55.300 0.071 0.000 0.996 84 M CB 0.348 32.989 32.600 0.069 0.000 1.472 84 M HN 0.406 nan 8.290 nan 0.000 0.496 85 R N 0.687 121.236 120.500 0.081 0.000 2.200 85 R HA -0.151 4.189 4.340 0.000 0.000 0.234 85 R C 0.394 176.717 176.300 0.039 0.000 1.127 85 R CA 1.854 57.989 56.100 0.058 0.000 0.989 85 R CB -0.549 29.772 30.300 0.035 0.000 0.869 85 R HN 0.672 nan 8.270 nan 0.000 0.459 86 D N -0.946 119.477 120.400 0.040 0.000 2.363 86 D HA 0.109 4.749 4.640 0.000 0.000 0.214 86 D C 1.093 177.413 176.300 0.034 0.000 1.093 86 D CA 0.486 54.505 54.000 0.033 0.000 0.837 86 D CB 0.577 41.397 40.800 0.034 0.000 0.948 86 D HN 0.406 nan 8.370 nan 0.000 0.507 87 G N -0.024 108.799 108.800 0.038 0.000 2.217 87 G HA2 -0.269 3.691 3.960 0.000 0.000 0.246 87 G HA3 -0.269 3.691 3.960 0.000 0.000 0.246 87 G C 0.220 175.140 174.900 0.032 0.000 0.990 87 G CA 0.105 45.226 45.100 0.034 0.000 0.627 87 G HN 0.353 nan 8.290 nan 0.000 0.522 88 V N 2.004 121.940 119.914 0.037 0.000 2.572 88 V HA 0.331 4.451 4.120 0.000 0.000 0.291 88 V C 0.729 176.841 176.094 0.030 0.000 1.039 88 V CA 0.398 62.721 62.300 0.038 0.000 1.055 88 V CB 1.211 33.063 31.823 0.050 0.000 0.969 88 V HN 0.343 nan 8.190 nan 0.000 0.482 89 K N 6.029 126.443 120.400 0.023 0.000 2.185 89 K HA 0.635 4.955 4.320 0.000 0.000 0.269 89 K C -1.008 175.604 176.600 0.019 0.000 0.987 89 K CA -0.457 55.832 56.287 0.002 0.000 0.865 89 K CB 1.481 33.979 32.500 -0.003 0.000 1.090 89 K HN 0.491 nan 8.250 nan 0.000 0.450 90 L N 3.159 124.378 121.223 -0.007 0.000 2.317 90 L HA 0.343 4.683 4.340 0.000 0.000 0.281 90 L C -0.429 176.454 176.870 0.021 0.000 1.024 90 L CA -1.220 53.640 54.840 0.033 0.000 0.810 90 L CB 0.689 42.765 42.059 0.029 0.000 1.240 90 L HN 0.564 nan 8.230 nan 0.000 0.427 91 Y N 2.478 122.764 120.300 -0.023 0.000 2.537 91 Y HA 0.151 4.701 4.550 0.000 0.000 0.339 91 Y C -0.202 175.686 175.900 -0.020 0.000 1.066 91 Y CA 0.175 58.262 58.100 -0.022 0.000 1.357 91 Y CB 0.561 39.028 38.460 0.012 0.000 1.175 91 Y HN 0.484 nan 8.280 nan 0.000 0.525 92 T N 6.550 120.787 114.554 -0.529 0.000 2.840 92 T HA 0.447 4.797 4.350 0.000 0.000 0.287 92 T C -1.039 173.392 174.700 -0.447 0.000 0.991 92 T CA -0.692 61.184 62.100 -0.374 0.000 0.964 92 T CB 1.033 69.727 68.868 -0.291 0.000 0.954 92 T HN 0.369 nan 8.240 nan 0.000 0.438 93 V N 4.758 124.530 119.914 -0.236 0.000 2.394 93 V HA 0.527 4.647 4.120 0.000 0.000 0.282 93 V C -0.385 175.717 176.094 0.015 0.000 1.031 93 V CA -0.759 61.475 62.300 -0.111 0.000 0.881 93 V CB 1.011 32.847 31.823 0.023 0.000 0.982 93 V HN 0.772 nan 8.190 nan 0.000 0.451 94 I N 5.309 125.893 120.570 0.024 0.000 2.410 94 I HA 0.429 4.599 4.170 0.000 0.000 0.286 94 I C -0.386 175.784 176.117 0.089 0.000 1.009 94 I CA -0.423 60.914 61.300 0.062 0.000 1.111 94 I CB 1.944 39.988 38.000 0.074 0.000 1.262 94 I HN 0.276 nan 8.210 nan 0.000 0.443 95 V N 7.457 127.426 119.914 0.092 0.000 2.328 95 V HA 0.473 4.593 4.120 0.000 0.000 0.278 95 V C 0.061 176.217 176.094 0.103 0.000 1.021 95 V CA -0.402 61.960 62.300 0.103 0.000 0.838 95 V CB 1.078 32.922 31.823 0.034 0.000 0.999 95 V HN 0.483 nan 8.190 nan 0.000 0.447 96 I N 7.287 127.943 120.570 0.142 0.000 2.404 96 I HA 0.432 4.602 4.170 0.000 0.000 0.293 96 I C -2.443 173.762 176.117 0.146 0.000 0.992 96 I CA -2.278 59.092 61.300 0.116 0.000 1.149 96 I CB 2.454 40.506 38.000 0.087 0.000 1.315 96 I HN 0.390 nan 8.210 nan 0.000 0.446 97 P HA 0.120 nan 4.420 nan 0.000 0.271 97 P C -0.771 176.581 177.300 0.088 0.000 1.216 97 P CA -0.461 62.712 63.100 0.121 0.000 0.776 97 P CB 0.510 32.262 31.700 0.088 0.000 0.881 98 K N 2.359 122.808 120.400 0.081 0.000 2.485 98 K HA -0.018 4.302 4.320 0.000 0.000 0.277 98 K C 0.431 177.048 176.600 0.028 0.000 0.990 98 K CA 0.534 56.846 56.287 0.041 0.000 0.994 98 K CB -0.536 31.977 32.500 0.022 0.000 0.906 98 K HN 0.437 nan 8.250 nan 0.000 0.488 99 N N -0.218 118.491 118.700 0.015 0.000 2.725 99 N HA -0.244 4.496 4.740 0.000 0.000 0.249 99 N C -1.248 174.265 175.510 0.006 0.000 1.103 99 N CA 0.672 53.726 53.050 0.007 0.000 0.707 99 N CB -0.690 37.800 38.487 0.005 0.000 1.043 99 N HN 0.620 nan 8.380 nan 0.000 0.553 100 A N 0.537 123.363 122.820 0.010 0.000 2.363 100 A HA 0.670 4.990 4.320 0.000 0.000 0.270 100 A C 0.530 178.106 177.584 -0.014 0.000 1.121 100 A CA 0.006 52.044 52.037 0.002 0.000 0.800 100 A CB 0.732 19.740 19.000 0.012 0.000 1.052 100 A HN 0.354 nan 8.150 nan 0.000 0.493 101 R N 1.546 122.029 120.500 -0.027 0.000 2.604 101 R HA 0.375 4.715 4.340 0.000 0.000 0.281 101 R C -0.614 175.654 176.300 -0.053 0.000 1.020 101 R CA -0.429 55.649 56.100 -0.036 0.000 0.899 101 R CB 0.848 31.130 30.300 -0.031 0.000 1.205 101 R HN 0.968 nan 8.270 nan 0.000 0.450 102 N N 0.599 119.261 118.700 -0.063 0.000 2.727 102 N HA -0.267 4.473 4.740 0.000 0.000 0.249 102 N C -1.108 174.340 175.510 -0.104 0.000 1.048 102 N CA 0.748 53.750 53.050 -0.080 0.000 0.714 102 N CB -0.601 37.842 38.487 -0.074 0.000 0.959 102 N HN 0.575 nan 8.380 nan 0.000 0.544 103 A N 0.361 123.118 122.820 -0.106 0.000 2.310 103 A HA 0.633 4.954 4.320 0.000 0.000 0.299 103 A C -1.948 175.520 177.584 -0.193 0.000 1.147 103 A CA -1.323 50.624 52.037 -0.150 0.000 0.818 103 A CB 0.809 19.748 19.000 -0.100 0.000 1.096 103 A HN 0.075 nan 8.150 nan 0.000 0.495 104 P HA 0.383 nan 4.420 nan 0.000 0.276 104 P C -0.762 176.437 177.300 -0.168 0.000 1.244 104 P CA -0.028 62.888 63.100 -0.307 0.000 0.801 104 P CB 0.801 32.190 31.700 -0.518 0.000 1.006 105 I N 1.462 121.997 120.570 -0.058 0.000 2.412 105 I HA 0.306 4.476 4.170 0.000 0.000 0.296 105 I C 0.070 176.220 176.117 0.055 0.000 0.987 105 I CA -0.942 60.363 61.300 0.007 0.000 1.180 105 I CB 1.534 39.515 38.000 -0.032 0.000 1.340 105 I HN 0.151 nan 8.210 nan 0.000 0.455 106 L N 7.357 128.594 121.223 0.023 0.000 2.316 106 L HA 0.525 4.865 4.340 0.000 0.000 0.280 106 L C -1.138 175.626 176.870 -0.176 0.000 1.006 106 L CA -0.405 54.375 54.840 -0.100 0.000 0.836 106 L CB 1.327 43.185 42.059 -0.334 0.000 1.221 106 L HN 0.455 nan 8.230 nan 0.000 0.418 107 L N 4.605 125.743 121.223 -0.141 0.000 2.317 107 L HA 0.791 5.131 4.340 0.000 0.000 0.281 107 L C -0.600 176.166 176.870 -0.174 0.000 1.024 107 L CA 0.401 55.144 54.840 -0.162 0.000 0.810 107 L CB 2.042 44.051 42.059 -0.084 0.000 1.240 107 L HN 0.653 nan 8.230 nan 0.000 0.427 108 T N 4.817 119.223 114.554 -0.246 0.000 2.881 108 T HA 0.571 4.921 4.350 0.000 0.000 0.290 108 T C -0.755 173.950 174.700 0.008 0.000 1.000 108 T CA -0.628 61.386 62.100 -0.143 0.000 0.978 108 T CB 1.317 70.020 68.868 -0.276 0.000 0.997 108 T HN 0.528 nan 8.240 nan 0.000 0.443 109 R N 1.566 122.129 120.500 0.106 0.000 2.343 109 R HA 0.723 5.063 4.340 0.000 0.000 0.320 109 R C -0.442 175.989 176.300 0.218 0.000 0.956 109 R CA -0.770 55.424 56.100 0.157 0.000 0.836 109 R CB 1.856 32.245 30.300 0.148 0.000 1.151 109 R HN 0.533 nan 8.270 nan 0.000 0.450 110 T N 2.049 116.721 114.554 0.196 0.000 2.906 110 T HA 0.468 4.818 4.350 0.000 0.000 0.295 110 T C -2.309 172.357 174.700 -0.056 0.000 1.061 110 T CA -2.184 59.989 62.100 0.122 0.000 1.000 110 T CB 1.838 70.837 68.868 0.218 0.000 1.103 110 T HN 0.343 nan 8.240 nan 0.000 0.486 111 P HA 0.255 nan 4.420 nan 0.000 0.274 111 P C -0.488 176.561 177.300 -0.419 0.000 1.352 111 P CA -0.041 62.753 63.100 -0.510 0.000 0.947 111 P CB -0.031 31.061 31.700 -1.013 0.000 1.437 112 Y N 0.557 120.840 120.300 -0.029 0.000 2.774 112 Y HA 0.326 4.876 4.550 0.000 0.000 0.305 112 Y C 0.444 176.138 175.900 -0.342 0.000 1.067 112 Y CA -1.383 56.664 58.100 -0.089 0.000 1.304 112 Y CB -1.169 37.291 38.460 -0.000 0.000 1.209 112 Y HN 0.058 nan 8.280 nan 0.000 0.543 113 N N 0.297 118.672 118.700 -0.541 0.000 2.469 113 N HA -0.208 4.532 4.740 0.000 0.000 0.283 113 N C 0.899 176.220 175.510 -0.314 0.000 1.326 113 N CA 0.204 52.769 53.050 -0.810 0.000 0.646 113 N CB -0.239 37.569 38.487 -1.132 0.000 0.894 113 N HN 0.519 nan 8.380 nan 0.000 0.533 114 A N 3.465 126.220 122.820 -0.109 0.000 1.940 114 A HA -0.225 4.095 4.320 0.000 0.000 0.219 114 A C 1.961 179.544 177.584 -0.002 0.000 1.176 114 A CA 1.934 53.989 52.037 0.029 0.000 0.631 114 A CB -0.274 18.870 19.000 0.240 0.000 0.814 114 A HN 0.763 nan 8.150 nan 0.000 0.446 115 K N -0.794 119.639 120.400 0.055 0.000 2.057 115 K HA -0.113 4.207 4.320 0.000 0.000 0.207 115 K C 1.996 178.554 176.600 -0.070 0.000 1.049 115 K CA 1.433 57.758 56.287 0.063 0.000 0.931 115 K CB -0.470 32.039 32.500 0.016 0.000 0.714 115 K HN 0.404 nan 8.250 nan 0.000 0.440 116 G N 0.723 109.433 108.800 -0.150 0.000 2.403 116 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 116 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 116 G C 1.423 176.193 174.900 -0.217 0.000 1.154 116 G CA 0.006 45.011 45.100 -0.158 0.000 0.784 116 G HN 0.145 nan 8.290 nan 0.000 0.538 117 R N 0.967 121.267 120.500 -0.333 0.000 2.096 117 R HA 0.003 4.343 4.340 0.000 0.000 0.235 117 R C 2.286 178.164 176.300 -0.704 0.000 1.127 117 R CA 1.130 56.884 56.100 -0.577 0.000 0.968 117 R CB -0.789 28.965 30.300 -0.909 0.000 0.861 117 R HN 0.327 nan 8.270 nan 0.000 0.440 118 A N 0.844 123.331 122.820 -0.554 0.000 2.476 118 A HA 0.122 4.442 4.320 0.000 0.000 0.263 118 A C 0.233 177.732 177.584 -0.142 0.000 1.342 118 A CA -0.097 51.769 52.037 -0.285 0.000 0.926 118 A CB -0.074 18.880 19.000 -0.078 0.000 1.019 118 A HN 0.090 nan 8.150 nan 0.000 0.515 119 N N -0.028 118.588 118.700 -0.141 0.000 2.628 119 N HA 0.088 4.828 4.740 0.000 0.000 0.299 119 N C 1.074 176.546 175.510 -0.064 0.000 1.834 119 N CA -0.270 52.736 53.050 -0.073 0.000 0.871 119 N CB 0.170 38.631 38.487 -0.043 0.000 1.377 119 N HN 0.415 nan 8.380 nan 0.000 0.493 120 R N -0.178 120.279 120.500 -0.071 0.000 2.112 120 R HA -0.055 4.285 4.340 0.000 0.000 0.242 120 R C -0.195 176.094 176.300 -0.019 0.000 1.137 120 R CA 1.381 57.456 56.100 -0.041 0.000 0.944 120 R CB -0.037 30.246 30.300 -0.028 0.000 0.857 120 R HN -0.017 nan 8.270 nan 0.000 0.435 121 V N 4.305 124.212 119.914 -0.012 0.000 2.313 121 V HA 0.246 4.366 4.120 0.000 0.000 0.278 121 V C -2.220 173.881 176.094 0.012 0.000 1.017 121 V CA -1.846 60.456 62.300 0.005 0.000 0.823 121 V CB 1.490 33.321 31.823 0.014 0.000 1.010 121 V HN 0.250 nan 8.190 nan 0.000 0.443 122 P HA 0.006 nan 4.420 nan 0.000 0.261 122 P C 0.276 177.606 177.300 0.050 0.000 1.183 122 P CA 0.540 63.655 63.100 0.024 0.000 0.761 122 P CB -0.076 31.634 31.700 0.017 0.000 0.785 123 N N -0.482 118.265 118.700 0.077 0.000 2.708 123 N HA -0.212 4.528 4.740 0.000 0.000 0.249 123 N C 0.242 175.836 175.510 0.141 0.000 1.097 123 N CA 0.372 53.493 53.050 0.119 0.000 0.710 123 N CB -1.342 37.191 38.487 0.076 0.000 1.032 123 N HN 0.635 nan 8.380 nan 0.000 0.551 124 A N -0.014 122.896 122.820 0.149 0.000 2.492 124 A HA 0.220 4.540 4.320 0.000 0.000 0.236 124 A C 1.370 179.096 177.584 0.237 0.000 1.078 124 A CA 0.040 52.164 52.037 0.146 0.000 0.773 124 A CB 0.270 19.329 19.000 0.099 0.000 1.023 124 A HN 0.366 nan 8.150 nan 0.000 0.504 125 L N 0.481 121.799 121.223 0.158 0.000 2.478 125 L HA 0.059 4.399 4.340 0.000 0.000 0.223 125 L C 1.153 178.152 176.870 0.216 0.000 1.140 125 L CA 1.118 56.039 54.840 0.134 0.000 0.842 125 L CB -0.791 41.306 42.059 0.063 0.000 0.953 125 L HN 0.902 nan 8.230 nan 0.000 0.452 126 T N -4.819 109.884 114.554 0.250 0.000 2.893 126 T HA 0.284 4.634 4.350 0.000 0.000 0.291 126 T C 0.553 175.342 174.700 0.148 0.000 1.028 126 T CA -0.703 61.535 62.100 0.230 0.000 0.995 126 T CB 2.339 71.274 68.868 0.111 0.000 1.051 126 T HN -0.025 nan 8.240 nan 0.000 0.470 127 M N 0.862 120.525 119.600 0.104 0.000 2.159 127 M HA -0.007 4.473 4.480 0.000 0.000 0.263 127 M C 2.339 178.574 176.300 -0.109 0.000 1.063 127 M CA 1.522 56.711 55.300 -0.184 0.000 1.110 127 M CB -0.215 32.351 32.600 -0.057 0.000 1.374 127 M HN 0.750 nan 8.290 nan 0.000 0.411 128 R N 0.682 121.170 120.500 -0.019 0.000 2.127 128 R HA -0.149 4.191 4.340 0.000 0.000 0.238 128 R C 1.553 177.842 176.300 -0.019 0.000 1.134 128 R CA 2.065 58.158 56.100 -0.012 0.000 0.975 128 R CB -0.322 29.983 30.300 0.007 0.000 0.865 128 R HN 0.546 nan 8.270 nan 0.000 0.447 129 E N -1.131 119.060 120.200 -0.015 0.000 2.122 129 E HA -0.073 4.277 4.350 0.000 0.000 0.190 129 E C 1.794 178.373 176.600 -0.035 0.000 0.977 129 E CA 0.991 57.386 56.400 -0.009 0.000 0.820 129 E CB 0.022 29.734 29.700 0.020 0.000 0.770 129 E HN 0.124 nan 8.360 nan 0.000 0.462 130 V N 1.209 121.067 119.914 -0.092 0.000 2.667 130 V HA -0.028 4.092 4.120 0.000 0.000 0.252 130 V C 0.803 176.830 176.094 -0.113 0.000 1.065 130 V CA 0.776 62.999 62.300 -0.129 0.000 1.083 130 V CB 0.036 31.683 31.823 -0.293 0.000 0.692 130 V HN 0.065 nan 8.190 nan 0.000 0.468 131 L N 0.826 121.994 121.223 -0.091 0.000 2.360 131 L HA 0.424 4.764 4.340 0.000 0.000 0.271 131 L C -2.161 174.706 176.870 -0.004 0.000 1.057 131 L CA -1.997 52.830 54.840 -0.023 0.000 0.803 131 L CB 0.927 42.995 42.059 0.015 0.000 1.207 131 L HN 0.015 nan 8.230 nan 0.000 0.445 132 P HA -0.049 nan 4.420 nan 0.000 0.270 132 P C 0.070 177.367 177.300 -0.004 0.000 1.227 132 P CA -0.126 62.982 63.100 0.012 0.000 0.788 132 P CB 0.482 32.201 31.700 0.031 0.000 0.926 133 Q N 1.294 121.081 119.800 -0.021 0.000 2.135 133 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 133 Q C 1.948 177.904 176.000 -0.073 0.000 0.981 133 Q CA 2.165 57.947 55.803 -0.035 0.000 0.856 133 Q CB -0.950 27.787 28.738 -0.002 0.000 0.902 133 Q HN 0.698 nan 8.270 nan 0.000 0.425 134 G N -0.202 108.515 108.800 -0.138 0.000 2.559 134 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 134 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 134 G C 0.501 175.397 174.900 -0.006 0.000 1.126 134 G CA 0.742 45.779 45.100 -0.104 0.000 0.778 134 G HN 0.363 nan 8.290 nan 0.000 0.543 135 D N 0.835 121.245 120.400 0.016 0.000 2.339 135 D HA 0.031 4.671 4.640 0.000 0.000 0.217 135 D C 1.984 178.300 176.300 0.026 0.000 1.050 135 D CA 0.484 54.526 54.000 0.071 0.000 0.856 135 D CB 0.090 40.930 40.800 0.066 0.000 0.922 135 D HN 0.396 nan 8.370 nan 0.000 0.518 136 D N 1.011 121.397 120.400 -0.023 0.000 2.126 136 D HA -0.216 4.424 4.640 0.000 0.000 0.190 136 D C 2.049 178.286 176.300 -0.104 0.000 1.001 136 D CA 1.916 55.893 54.000 -0.039 0.000 0.841 136 D CB -0.938 39.854 40.800 -0.013 0.000 0.949 136 D HN 0.283 nan 8.370 nan 0.000 0.446 137 V N -2.509 117.254 119.914 -0.253 0.000 2.626 137 V HA -0.086 4.034 4.120 0.000 0.000 0.252 137 V C 2.347 178.097 176.094 -0.572 0.000 1.067 137 V CA 1.129 63.158 62.300 -0.452 0.000 1.081 137 V CB -1.235 30.169 31.823 -0.699 0.000 0.686 137 V HN -0.005 nan 8.190 nan 0.000 0.468 138 F N 0.331 120.083 119.950 -0.330 0.000 2.367 138 F HA 0.144 4.671 4.527 0.000 0.000 0.298 138 F C 2.349 178.086 175.800 -0.106 0.000 1.094 138 F CA 1.139 58.904 58.000 -0.392 0.000 1.409 138 F CB -0.624 37.995 39.000 -0.634 0.000 1.064 138 F HN -0.008 nan 8.300 nan 0.000 0.528 139 V N -0.051 119.898 119.914 0.059 0.000 2.379 139 V HA -0.221 3.899 4.120 0.000 0.000 0.245 139 V C 2.014 178.140 176.094 0.053 0.000 1.044 139 V CA 1.767 64.105 62.300 0.064 0.000 1.036 139 V CB -0.537 31.302 31.823 0.027 0.000 0.664 139 V HN 0.292 nan 8.190 nan 0.000 0.453 140 E N 0.437 120.640 120.200 0.005 0.000 2.204 140 E HA -0.101 4.249 4.350 0.000 0.000 0.194 140 E C 2.130 178.746 176.600 0.027 0.000 0.989 140 E CA 1.049 57.449 56.400 0.001 0.000 0.824 140 E CB -0.297 29.380 29.700 -0.037 0.000 0.756 140 E HN 0.629 nan 8.360 nan 0.000 0.477 141 G N -0.178 108.662 108.800 0.066 0.000 2.985 141 G HA2 0.161 4.121 3.960 0.000 0.000 0.209 141 G HA3 0.161 4.121 3.960 0.000 0.000 0.209 141 G C 0.995 176.027 174.900 0.220 0.000 1.165 141 G CA 0.142 45.339 45.100 0.163 0.000 0.776 141 G HN 0.355 nan 8.290 nan 0.000 0.541 142 G N -1.051 107.862 108.800 0.189 0.000 2.176 142 G HA2 -0.306 3.654 3.960 0.000 0.000 0.252 142 G HA3 -0.306 3.654 3.960 0.000 0.000 0.252 142 G C 0.113 175.101 174.900 0.148 0.000 1.024 142 G CA 0.034 45.212 45.100 0.130 0.000 0.755 142 G HN 0.363 nan 8.290 nan 0.000 0.507 143 Y N -0.579 119.756 120.300 0.058 0.000 2.314 143 Y HA 0.581 5.131 4.550 0.000 0.000 0.334 143 Y C 1.509 177.419 175.900 0.017 0.000 1.266 143 Y CA -0.744 57.382 58.100 0.043 0.000 1.391 143 Y CB 0.575 39.074 38.460 0.065 0.000 1.306 143 Y HN 0.170 nan 8.280 nan 0.000 0.558 144 I N 2.777 123.428 120.570 0.136 0.000 2.396 144 I HA 0.287 4.457 4.170 0.000 0.000 0.292 144 I C -0.138 176.018 176.117 0.065 0.000 0.999 144 I CA -0.637 60.710 61.300 0.078 0.000 1.310 144 I CB 1.112 39.131 38.000 0.032 0.000 1.404 144 I HN 0.386 nan 8.210 nan 0.000 0.496 145 R N 5.175 125.697 120.500 0.036 0.000 2.445 145 R HA 0.671 5.011 4.340 0.000 0.000 0.308 145 R C -1.673 174.608 176.300 -0.033 0.000 0.961 145 R CA -0.464 55.616 56.100 -0.034 0.000 0.862 145 R CB 1.445 31.744 30.300 -0.001 0.000 1.144 145 R HN 0.401 nan 8.270 nan 0.000 0.447 146 V N 5.269 125.098 119.914 -0.141 0.000 2.588 146 V HA 0.559 4.679 4.120 0.000 0.000 0.304 146 V C -1.019 174.925 176.094 -0.250 0.000 1.042 146 V CA -0.635 61.609 62.300 -0.094 0.000 0.877 146 V CB 1.632 33.421 31.823 -0.057 0.000 0.996 146 V HN 0.621 nan 8.190 nan 0.000 0.425 147 F N 2.822 122.768 119.950 -0.006 0.000 2.518 147 F HA 0.621 5.148 4.527 0.000 0.000 0.323 147 F C 0.050 175.853 175.800 0.006 0.000 1.129 147 F CA -0.294 57.713 58.000 0.013 0.000 0.920 147 F CB 2.014 41.028 39.000 0.023 0.000 1.160 147 F HN 0.419 nan 8.300 nan 0.000 0.440 148 Q N 2.769 122.686 119.800 0.196 0.000 2.356 148 Q HA 0.292 4.632 4.340 0.000 0.000 0.270 148 Q C -1.650 174.452 176.000 0.171 0.000 1.058 148 Q CA -0.969 54.914 55.803 0.134 0.000 0.802 148 Q CB 1.914 30.690 28.738 0.064 0.000 1.303 148 Q HN 0.488 nan 8.270 nan 0.000 0.444 149 D N 4.330 124.844 120.400 0.190 0.000 2.343 149 D HA 0.190 4.830 4.640 0.000 0.000 0.255 149 D C 0.476 176.862 176.300 0.144 0.000 1.187 149 D CA 0.011 54.112 54.000 0.169 0.000 0.875 149 D CB 0.533 41.457 40.800 0.207 0.000 1.136 149 D HN 0.536 nan 8.370 nan 0.000 0.469 150 I N -0.933 119.718 120.570 0.134 0.000 3.060 150 I HA 0.155 4.325 4.170 0.000 0.000 0.285 150 I C 0.883 177.099 176.117 0.165 0.000 1.190 150 I CA -0.800 60.602 61.300 0.169 0.000 1.363 150 I CB 0.622 38.763 38.000 0.235 0.000 1.396 150 I HN 0.164 nan 8.210 nan 0.000 0.607 151 R N 3.010 123.622 120.500 0.187 0.000 2.494 151 R HA 0.078 4.418 4.340 0.000 0.000 0.291 151 R C 1.038 177.468 176.300 0.217 0.000 0.953 151 R CA 1.342 57.547 56.100 0.175 0.000 1.098 151 R CB -0.301 30.104 30.300 0.175 0.000 0.911 151 R HN 1.160 nan 8.270 nan 0.000 0.407 152 G N 2.935 111.822 108.800 0.146 0.000 2.176 152 G HA2 -0.220 3.740 3.960 0.000 0.000 0.253 152 G HA3 -0.220 3.740 3.960 0.000 0.000 0.253 152 G C -0.414 174.473 174.900 -0.021 0.000 0.979 152 G CA 0.241 45.418 45.100 0.129 0.000 0.641 152 G HN 0.527 nan 8.290 nan 0.000 0.530 153 K N -0.710 119.659 120.400 -0.053 0.000 2.316 153 K HA 0.647 4.967 4.320 0.000 0.000 0.251 153 K C 0.888 177.495 176.600 0.012 0.000 0.934 153 K CA -0.803 55.392 56.287 -0.155 0.000 0.802 153 K CB 1.622 34.004 32.500 -0.197 0.000 1.171 153 K HN 0.156 nan 8.250 nan 0.000 0.426 154 Y N 0.297 120.514 120.300 -0.138 0.000 2.796 154 Y HA -0.454 4.096 4.550 0.000 0.000 0.472 154 Y C 1.839 177.653 175.900 -0.143 0.000 1.126 154 Y CA 2.181 60.199 58.100 -0.136 0.000 2.780 154 Y CB -1.511 36.866 38.460 -0.139 0.000 1.152 154 Y HN 0.818 nan 8.280 nan 0.000 0.616 155 G N -0.173 108.627 108.800 -0.000 0.000 2.650 155 G HA2 0.169 4.129 3.960 0.000 0.000 0.214 155 G HA3 0.169 4.129 3.960 0.000 0.000 0.214 155 G C 0.278 175.205 174.900 0.044 0.000 1.136 155 G CA 0.780 45.802 45.100 -0.129 0.000 0.789 155 G HN 0.302 nan 8.290 nan 0.000 0.536 156 S N 0.135 115.888 115.700 0.088 0.000 2.610 156 S HA 0.385 4.855 4.470 0.000 0.000 0.273 156 S C 0.271 174.905 174.600 0.056 0.000 1.274 156 S CA -0.518 57.739 58.200 0.096 0.000 1.023 156 S CB 1.506 64.773 63.200 0.110 0.000 0.962 156 S HN 0.426 nan 8.310 nan 0.000 0.523 157 Q N 0.195 120.028 119.800 0.056 0.000 2.222 157 Q HA 0.649 4.989 4.340 0.000 0.000 0.211 157 Q C 0.591 176.625 176.000 0.057 0.000 1.013 157 Q CA -0.329 55.500 55.803 0.043 0.000 0.993 157 Q CB 0.628 29.389 28.738 0.038 0.000 1.151 157 Q HN 0.967 nan 8.270 nan 0.000 0.544 158 G N 0.481 109.313 108.800 0.053 0.000 2.655 158 G HA2 -0.135 3.825 3.960 0.000 0.000 0.680 158 G HA3 -0.135 3.825 3.960 0.000 0.000 0.680 158 G C -1.610 173.338 174.900 0.079 0.000 1.302 158 G CA -0.841 44.300 45.100 0.068 0.000 0.872 158 G HN 0.540 nan 8.290 nan 0.000 0.540 159 D N -0.270 120.184 120.400 0.091 0.000 2.177 159 D HA 0.494 5.134 4.640 0.000 0.000 0.247 159 D C -0.354 176.043 176.300 0.161 0.000 1.063 159 D CA 0.049 54.109 54.000 0.101 0.000 0.867 159 D CB 1.414 42.255 40.800 0.069 0.000 1.168 159 D HN 0.505 nan 8.370 nan 0.000 0.445 160 Y N 1.742 122.063 120.300 0.036 0.000 2.326 160 Y HA 0.417 4.967 4.550 0.000 0.000 0.337 160 Y C -0.924 175.017 175.900 0.068 0.000 1.023 160 Y CA -0.489 57.641 58.100 0.050 0.000 1.143 160 Y CB 0.852 39.323 38.460 0.018 0.000 1.183 160 Y HN 0.058 nan 8.280 nan 0.000 0.485 161 V N 8.336 127.923 119.914 -0.545 0.000 2.443 161 V HA 0.165 4.285 4.120 0.000 0.000 0.293 161 V C -0.127 175.556 176.094 -0.686 0.000 1.021 161 V CA -1.000 61.031 62.300 -0.448 0.000 0.848 161 V CB 1.246 33.001 31.823 -0.113 0.000 0.998 161 V HN 0.905 nan 8.190 nan 0.000 0.424 162 M N 5.674 124.877 119.600 -0.661 0.000 2.290 162 M HA 0.110 4.590 4.480 0.000 0.000 0.356 162 M C 1.044 177.242 176.300 -0.169 0.000 1.448 162 M CA 1.126 56.154 55.300 -0.453 0.000 0.993 162 M CB -0.359 31.754 32.600 -0.811 0.000 1.934 162 M HN 1.174 nan 8.290 nan 0.000 0.461 163 T N 2.497 117.008 114.554 -0.071 0.000 3.473 163 T HA -0.266 4.084 4.350 0.000 0.000 0.403 163 T C 0.155 174.887 174.700 0.053 0.000 0.768 163 T CA 1.001 62.866 62.100 -0.391 0.000 2.009 163 T CB -1.579 67.019 68.868 -0.451 0.000 1.715 163 T HN 0.985 nan 8.240 nan 0.000 0.666 164 R N 1.662 122.268 120.500 0.178 0.000 2.486 164 R HA 0.123 4.463 4.340 0.000 0.000 0.304 164 R C -1.993 174.457 176.300 0.249 0.000 0.913 164 R CA -0.930 55.281 56.100 0.185 0.000 1.124 164 R CB 0.198 30.614 30.300 0.193 0.000 0.891 164 R HN 0.350 nan 8.270 nan 0.000 0.410 165 P HA 0.085 nan 4.420 nan 0.000 0.269 165 P C -2.460 174.907 177.300 0.112 0.000 1.215 165 P CA -1.102 62.065 63.100 0.112 0.000 0.780 165 P CB 0.275 31.978 31.700 0.005 0.000 0.898 166 P HA 0.051 nan 4.420 nan 0.000 0.274 166 P C -0.376 176.979 177.300 0.091 0.000 1.246 166 P CA -0.078 63.081 63.100 0.098 0.000 0.795 166 P CB 0.167 31.917 31.700 0.083 0.000 1.006 167 H N -0.145 118.942 119.070 0.028 0.000 3.094 167 H HA 0.355 4.911 4.556 0.000 0.000 0.320 167 H C 0.822 176.156 175.328 0.009 0.000 1.000 167 H CA 2.379 58.437 56.048 0.017 0.000 1.413 167 H CB -0.535 29.233 29.762 0.009 0.000 1.405 167 H HN 0.794 nan 8.280 nan 0.000 0.586 168 G N 3.840 112.316 108.800 -0.539 0.000 2.398 168 G HA2 -0.071 3.889 3.960 0.000 0.000 0.251 168 G HA3 -0.071 3.889 3.960 0.000 0.000 0.251 168 G C -2.046 172.700 174.900 -0.258 0.000 1.277 168 G CA -0.342 44.546 45.100 -0.355 0.000 0.927 168 G HN 0.462 nan 8.290 nan 0.000 0.477 169 P HA 0.043 nan 4.420 nan 0.000 0.219 169 P C 1.632 178.880 177.300 -0.088 0.000 1.146 169 P CA 1.012 64.046 63.100 -0.109 0.000 0.808 169 P CB 0.118 31.767 31.700 -0.086 0.000 0.779 170 L N -1.887 119.282 121.223 -0.090 0.000 2.592 170 L HA 0.201 4.541 4.340 0.000 0.000 0.227 170 L C 0.736 177.588 176.870 -0.031 0.000 1.127 170 L CA 0.207 55.012 54.840 -0.059 0.000 0.884 170 L CB -0.361 41.636 42.059 -0.104 0.000 1.065 170 L HN 0.002 nan 8.230 nan 0.000 0.457 171 N N 0.232 118.900 118.700 -0.053 0.000 2.827 171 N HA 0.136 4.876 4.740 0.000 0.000 0.240 171 N C -2.415 173.067 175.510 -0.047 0.000 1.352 171 N CA -1.102 51.941 53.050 -0.013 0.000 0.760 171 N CB 1.307 39.815 38.487 0.035 0.000 1.426 171 N HN -0.243 nan 8.380 nan 0.000 0.561 172 P HA 0.065 nan 4.420 nan 0.000 0.253 172 P C 0.413 177.785 177.300 0.120 0.000 1.260 172 P CA 0.252 63.343 63.100 -0.015 0.000 0.800 172 P CB -0.148 31.544 31.700 -0.014 0.000 1.162 173 T N -2.498 112.137 114.554 0.135 0.000 2.732 173 T HA 0.210 4.560 4.350 0.000 0.000 0.287 173 T C 1.222 176.016 174.700 0.157 0.000 0.993 173 T CA -0.425 61.749 62.100 0.124 0.000 0.966 173 T CB 0.952 69.874 68.868 0.090 0.000 1.047 173 T HN -0.181 nan 8.240 nan 0.000 0.527 174 K N 0.477 120.915 120.400 0.063 0.000 2.459 174 K HA 0.112 4.432 4.320 0.000 0.000 0.193 174 K C 1.149 177.736 176.600 -0.021 0.000 1.030 174 K CA 0.421 56.697 56.287 -0.018 0.000 1.026 174 K CB -0.149 32.336 32.500 -0.024 0.000 0.809 174 K HN 0.909 nan 8.250 nan 0.000 0.504 175 T N -0.478 114.100 114.554 0.040 0.000 2.916 175 T HA 0.537 4.887 4.350 0.000 0.000 0.292 175 T C -0.850 173.904 174.700 0.089 0.000 1.064 175 T CA -0.853 61.277 62.100 0.050 0.000 1.011 175 T CB 2.622 71.526 68.868 0.060 0.000 1.152 175 T HN 0.068 nan 8.240 nan 0.000 0.510 176 D N -0.617 119.840 120.400 0.094 0.000 2.851 176 D HA 0.261 4.901 4.640 0.000 0.000 0.339 176 D C 0.500 176.875 176.300 0.125 0.000 1.347 176 D CA -0.675 53.396 54.000 0.119 0.000 0.888 176 D CB 0.078 40.953 40.800 0.124 0.000 1.431 176 D HN 0.352 nan 8.370 nan 0.000 0.509 177 E N -0.532 119.749 120.200 0.136 0.000 2.338 177 E HA -0.040 4.310 4.350 0.000 0.000 0.197 177 E C 1.425 178.083 176.600 0.097 0.000 1.007 177 E CA 1.202 57.681 56.400 0.130 0.000 0.849 177 E CB -0.378 29.397 29.700 0.124 0.000 0.774 177 E HN 0.572 nan 8.360 nan 0.000 0.506 178 T N 0.647 115.253 114.554 0.086 0.000 2.732 178 T HA -0.120 4.231 4.350 0.000 0.000 0.261 178 T C 2.150 176.946 174.700 0.159 0.000 1.040 178 T CA 2.068 64.230 62.100 0.103 0.000 1.145 178 T CB -0.433 68.486 68.868 0.085 0.000 0.866 178 T HN 0.409 nan 8.240 nan 0.000 0.427 179 T N 0.689 115.317 114.554 0.125 0.000 2.867 179 T HA -0.117 4.233 4.350 0.000 0.000 0.268 179 T C 1.566 176.389 174.700 0.204 0.000 1.057 179 T CA 1.188 63.370 62.100 0.136 0.000 1.136 179 T CB -0.473 68.418 68.868 0.039 0.000 0.874 179 T HN 0.116 nan 8.240 nan 0.000 0.466 180 D N 2.041 122.538 120.400 0.163 0.000 2.117 180 D HA 0.062 4.702 4.640 0.000 0.000 0.197 180 D C 2.459 178.859 176.300 0.167 0.000 0.987 180 D CA 1.498 55.591 54.000 0.155 0.000 0.829 180 D CB -0.655 40.228 40.800 0.138 0.000 0.961 180 D HN 0.574 nan 8.370 nan 0.000 0.460 181 A N -0.360 122.560 122.820 0.168 0.000 1.969 181 A HA -0.137 4.183 4.320 0.000 0.000 0.218 181 A C 2.135 179.823 177.584 0.173 0.000 1.169 181 A CA 0.994 53.114 52.037 0.139 0.000 0.635 181 A CB -1.038 18.031 19.000 0.115 0.000 0.810 181 A HN 0.372 nan 8.150 nan 0.000 0.445 182 W N 1.056 122.403 121.300 0.078 0.000 2.379 182 W HA -0.129 4.531 4.660 0.000 0.000 0.307 182 W C 1.440 178.030 176.519 0.118 0.000 1.200 182 W CA 1.724 59.144 57.345 0.126 0.000 1.297 182 W CB 0.090 29.627 29.460 0.128 0.000 1.140 182 W HN 0.355 nan 8.180 nan 0.000 0.507 183 D N -0.807 119.893 120.400 0.501 0.000 2.144 183 D HA -0.169 4.471 4.640 0.000 0.000 0.199 183 D C 2.099 178.506 176.300 0.179 0.000 0.984 183 D CA 2.102 56.327 54.000 0.374 0.000 0.834 183 D CB -0.821 40.150 40.800 0.285 0.000 0.955 183 D HN 0.138 nan 8.370 nan 0.000 0.465 184 T N 0.500 115.122 114.554 0.112 0.000 2.737 184 T HA -0.072 4.278 4.350 0.000 0.000 0.265 184 T C 2.263 176.968 174.700 0.008 0.000 1.038 184 T CA 0.665 62.804 62.100 0.064 0.000 1.144 184 T CB -0.274 68.615 68.868 0.036 0.000 0.866 184 T HN -0.029 nan 8.240 nan 0.000 0.434 185 V N 1.817 121.643 119.914 -0.146 0.000 2.407 185 V HA -0.165 3.955 4.120 0.000 0.000 0.248 185 V C 2.379 178.152 176.094 -0.534 0.000 1.055 185 V CA 1.780 63.875 62.300 -0.342 0.000 1.049 185 V CB -0.604 30.943 31.823 -0.459 0.000 0.662 185 V HN 0.445 nan 8.190 nan 0.000 0.455 186 D N -1.158 118.883 120.400 -0.599 0.000 2.097 186 D HA -0.250 4.390 4.640 0.000 0.000 0.195 186 D C 1.859 178.158 176.300 -0.002 0.000 0.989 186 D CA 1.612 55.374 54.000 -0.397 0.000 0.827 186 D CB -0.216 40.503 40.800 -0.136 0.000 0.966 186 D HN 0.548 nan 8.370 nan 0.000 0.456 187 W N 0.668 121.915 121.300 -0.088 0.000 2.355 187 W HA -0.094 4.566 4.660 0.000 0.000 0.309 187 W C 2.093 178.599 176.519 -0.022 0.000 1.206 187 W CA 1.225 58.557 57.345 -0.022 0.000 1.284 187 W CB -0.305 29.145 29.460 -0.017 0.000 1.145 187 W HN -0.001 nan 8.180 nan 0.000 0.502 188 L N 0.254 121.635 121.223 0.263 0.000 2.046 188 L HA -0.236 4.104 4.340 0.000 0.000 0.208 188 L C 2.431 179.232 176.870 -0.115 0.000 1.077 188 L CA 1.614 56.522 54.840 0.113 0.000 0.747 188 L CB -1.405 40.708 42.059 0.090 0.000 0.896 188 L HN 0.073 nan 8.230 nan 0.000 0.432 189 V N -4.260 115.562 119.914 -0.153 0.000 2.970 189 V HA -0.183 3.937 4.120 0.000 0.000 0.260 189 V C 1.690 177.585 176.094 -0.331 0.000 1.100 189 V CA 1.412 63.575 62.300 -0.229 0.000 1.122 189 V CB -0.909 30.762 31.823 -0.254 0.000 0.721 189 V HN 0.436 nan 8.190 nan 0.000 0.483 190 H N 0.572 119.475 119.070 -0.279 0.000 2.648 190 H HA 0.346 4.902 4.556 0.000 0.000 0.265 190 H C 0.928 176.005 175.328 -0.418 0.000 0.961 190 H CA 0.891 56.762 56.048 -0.295 0.000 1.185 190 H CB 0.225 29.827 29.762 -0.267 0.000 1.449 190 H HN 0.533 nan 8.280 nan 0.000 0.523 191 N N -0.274 118.116 118.700 -0.516 0.000 2.365 191 N HA 0.185 4.925 4.740 0.000 0.000 0.257 191 N C -1.280 173.980 175.510 -0.417 0.000 1.287 191 N CA 0.069 52.713 53.050 -0.676 0.000 0.882 191 N CB 2.132 39.642 38.487 -1.628 0.000 1.250 191 N HN -0.105 nan 8.380 nan 0.000 0.507 192 V N 1.541 121.309 119.914 -0.244 0.000 2.383 192 V HA 0.268 4.388 4.120 0.000 0.000 0.264 192 V C -1.866 174.167 176.094 -0.102 0.000 1.001 192 V CA -1.155 61.076 62.300 -0.115 0.000 0.828 192 V CB 1.587 33.376 31.823 -0.056 0.000 1.069 192 V HN -0.006 nan 8.190 nan 0.000 0.451 193 P HA -0.104 nan 4.420 nan 0.000 0.221 193 P C 1.110 178.373 177.300 -0.061 0.000 1.145 193 P CA 1.031 64.085 63.100 -0.077 0.000 0.795 193 P CB 0.441 32.105 31.700 -0.060 0.000 0.775 194 E N -0.495 119.677 120.200 -0.046 0.000 2.427 194 E HA -0.024 4.326 4.350 0.000 0.000 0.196 194 E C 0.992 177.559 176.600 -0.054 0.000 1.028 194 E CA 0.261 56.637 56.400 -0.039 0.000 0.864 194 E CB -0.417 29.273 29.700 -0.017 0.000 0.813 194 E HN 0.340 nan 8.360 nan 0.000 0.514 195 S N 0.830 116.489 115.700 -0.068 0.000 2.707 195 S HA 0.172 4.642 4.470 0.000 0.000 0.276 195 S C 0.760 175.300 174.600 -0.100 0.000 1.179 195 S CA -0.607 57.542 58.200 -0.085 0.000 0.992 195 S CB 0.831 63.980 63.200 -0.087 0.000 1.030 195 S HN 0.167 nan 8.310 nan 0.000 0.554 196 N N -0.653 117.979 118.700 -0.113 0.000 2.235 196 N HA 0.220 4.960 4.740 0.000 0.000 0.209 196 N C 1.066 176.504 175.510 -0.119 0.000 1.122 196 N CA 0.263 53.245 53.050 -0.113 0.000 0.845 196 N CB -0.327 38.092 38.487 -0.114 0.000 1.004 196 N HN 1.349 nan 8.380 nan 0.000 0.499 197 G N 0.576 109.298 108.800 -0.130 0.000 2.153 197 G HA2 -0.286 3.674 3.960 0.000 0.000 0.252 197 G HA3 -0.286 3.674 3.960 0.000 0.000 0.252 197 G C -0.535 174.290 174.900 -0.125 0.000 0.994 197 G CA -0.049 44.964 45.100 -0.145 0.000 0.698 197 G HN 0.423 nan 8.290 nan 0.000 0.521 198 R N -0.263 120.168 120.500 -0.115 0.000 2.387 198 R HA 0.635 4.975 4.340 0.000 0.000 0.314 198 R C -0.545 175.693 176.300 -0.104 0.000 0.958 198 R CA -0.656 55.382 56.100 -0.104 0.000 0.846 198 R CB 2.234 32.473 30.300 -0.102 0.000 1.147 198 R HN 0.144 nan 8.270 nan 0.000 0.447 199 V N 1.177 121.028 119.914 -0.105 0.000 2.628 199 V HA 0.690 4.810 4.120 0.000 0.000 0.306 199 V C 0.437 176.458 176.094 -0.122 0.000 1.045 199 V CA -0.843 61.399 62.300 -0.098 0.000 0.905 199 V CB 2.183 33.941 31.823 -0.107 0.000 0.997 199 V HN 0.921 nan 8.190 nan 0.000 0.436 200 G N 3.472 112.213 108.800 -0.098 0.000 2.513 200 G HA2 0.719 4.679 3.960 0.000 0.000 0.317 200 G HA3 0.719 4.679 3.960 0.000 0.000 0.317 200 G C -1.031 173.872 174.900 0.005 0.000 1.277 200 G CA -0.690 44.305 45.100 -0.176 0.000 0.955 200 G HN 0.522 nan 8.290 nan 0.000 0.484 201 M N 1.323 120.947 119.600 0.040 0.000 2.364 201 M HA 0.578 5.058 4.480 0.000 0.000 0.334 201 M C -0.116 176.291 176.300 0.178 0.000 1.107 201 M CA -0.518 54.825 55.300 0.072 0.000 0.988 201 M CB 2.633 35.244 32.600 0.018 0.000 1.673 201 M HN 0.579 nan 8.290 nan 0.000 0.441 202 T N 1.096 115.708 114.554 0.096 0.000 2.787 202 T HA 0.910 5.260 4.350 0.000 0.000 0.297 202 T C -1.251 173.484 174.700 0.058 0.000 1.221 202 T CA -0.066 62.095 62.100 0.102 0.000 1.006 202 T CB 2.125 71.085 68.868 0.152 0.000 1.328 202 T HN 1.002 nan 8.240 nan 0.000 0.509 203 G N 0.817 109.661 108.800 0.074 0.000 2.352 203 G HA2 0.425 4.385 3.960 0.000 0.000 0.303 203 G HA3 0.425 4.385 3.960 0.000 0.000 0.303 203 G C -1.269 173.707 174.900 0.126 0.000 1.593 203 G CA 0.019 45.189 45.100 0.116 0.000 0.963 203 G HN 0.776 nan 8.290 nan 0.000 0.685 204 S N -0.247 115.546 115.700 0.155 0.000 2.621 204 S HA 0.844 5.314 4.470 0.000 0.000 0.302 204 S C 1.107 175.869 174.600 0.269 0.000 1.093 204 S CA 1.283 59.564 58.200 0.136 0.000 1.017 204 S CB 1.416 64.627 63.200 0.018 0.000 1.077 204 S HN 2.449 nan 8.310 nan 0.000 0.517 205 S N 1.819 117.700 115.700 0.300 0.000 4.139 205 S HA -0.334 4.136 4.470 0.000 0.000 0.603 205 S C 0.913 175.793 174.600 0.465 0.000 1.897 205 S CA 1.683 60.162 58.200 0.465 0.000 4.241 205 S CB -1.939 61.624 63.200 0.605 0.000 0.221 205 S HN 0.977 nan 8.310 nan 0.000 0.488 206 Y N 2.277 122.836 120.300 0.431 0.000 2.293 206 Y HA 0.055 4.605 4.550 0.000 0.000 0.291 206 Y C 2.457 178.601 175.900 0.406 0.000 1.137 206 Y CA 1.979 60.312 58.100 0.387 0.000 1.202 206 Y CB -0.138 38.512 38.460 0.317 0.000 0.990 206 Y HN 0.591 nan 8.280 nan 0.000 0.537 207 E N -0.907 119.640 120.200 0.578 0.000 2.268 207 E HA -0.138 4.212 4.350 0.000 0.000 0.195 207 E C 2.218 179.011 176.600 0.322 0.000 0.995 207 E CA 0.741 57.393 56.400 0.420 0.000 0.836 207 E CB -0.205 29.716 29.700 0.367 0.000 0.763 207 E HN 0.608 nan 8.360 nan 0.000 0.491 208 G N 0.675 109.668 108.800 0.322 0.000 2.453 208 G HA2 -0.211 3.749 3.960 0.000 0.000 0.215 208 G HA3 -0.211 3.749 3.960 0.000 0.000 0.215 208 G C 1.294 176.352 174.900 0.263 0.000 1.147 208 G CA -0.068 45.178 45.100 0.242 0.000 0.802 208 G HN 0.263 nan 8.290 nan 0.000 0.535 209 F N 3.084 123.132 119.950 0.165 0.000 2.171 209 F HA -0.146 4.381 4.527 0.000 0.000 0.300 209 F C 2.859 178.738 175.800 0.132 0.000 1.090 209 F CA 2.280 60.347 58.000 0.111 0.000 1.293 209 F CB -0.449 38.520 39.000 -0.051 0.000 1.013 209 F HN 0.182 nan 8.300 nan 0.000 0.486 210 T N -2.132 112.513 114.554 0.151 0.000 2.867 210 T HA -0.113 4.237 4.350 0.000 0.000 0.268 210 T C 1.954 176.649 174.700 -0.008 0.000 1.057 210 T CA 1.361 63.488 62.100 0.046 0.000 1.136 210 T CB -1.192 67.823 68.868 0.244 0.000 0.874 210 T HN 0.173 nan 8.240 nan 0.000 0.466 211 V N 1.326 121.260 119.914 0.033 0.000 2.307 211 V HA -0.107 4.013 4.120 0.000 0.000 0.245 211 V C 2.939 179.020 176.094 -0.021 0.000 1.045 211 V CA 1.280 63.584 62.300 0.006 0.000 1.024 211 V CB -0.730 31.092 31.823 -0.001 0.000 0.651 211 V HN 0.375 nan 8.190 nan 0.000 0.449 212 V N -0.315 119.594 119.914 -0.008 0.000 2.332 212 V HA -0.320 3.800 4.120 0.000 0.000 0.248 212 V C 2.550 178.635 176.094 -0.014 0.000 1.055 212 V CA 2.009 64.342 62.300 0.055 0.000 1.038 212 V CB -0.640 31.283 31.823 0.166 0.000 0.651 212 V HN 0.420 nan 8.190 nan 0.000 0.450 213 M N -0.290 119.208 119.600 -0.171 0.000 2.159 213 M HA -0.119 4.361 4.480 0.000 0.000 0.263 213 M C 2.395 178.682 176.300 -0.022 0.000 1.063 213 M CA 2.106 57.312 55.300 -0.157 0.000 1.110 213 M CB -1.374 31.031 32.600 -0.325 0.000 1.374 213 M HN 0.431 nan 8.290 nan 0.000 0.411 214 A N 0.149 122.968 122.820 -0.001 0.000 1.972 214 A HA -0.085 4.235 4.320 0.000 0.000 0.219 214 A C 2.199 179.827 177.584 0.074 0.000 1.169 214 A CA 1.062 53.133 52.037 0.056 0.000 0.635 214 A CB -0.835 18.192 19.000 0.044 0.000 0.810 214 A HN 0.484 nan 8.150 nan 0.000 0.446 215 L N -0.382 120.876 121.223 0.058 0.000 2.465 215 L HA -0.054 4.286 4.340 0.000 0.000 0.224 215 L C 2.024 178.954 176.870 0.099 0.000 1.145 215 L CA 0.228 55.116 54.840 0.080 0.000 0.834 215 L CB -0.339 41.776 42.059 0.094 0.000 0.944 215 L HN 0.391 nan 8.230 nan 0.000 0.451 216 L N -0.740 120.538 121.223 0.092 0.000 2.217 216 L HA -0.056 4.284 4.340 0.000 0.000 0.211 216 L C 0.415 177.340 176.870 0.093 0.000 1.107 216 L CA 0.811 55.705 54.840 0.090 0.000 0.783 216 L CB -0.060 42.044 42.059 0.075 0.000 0.919 216 L HN 0.213 nan 8.230 nan 0.000 0.442 217 D N -0.550 119.919 120.400 0.116 0.000 3.036 217 D HA 0.151 4.791 4.640 0.000 0.000 0.244 217 D C -2.611 173.840 176.300 0.252 0.000 1.337 217 D CA -1.295 52.791 54.000 0.144 0.000 0.829 217 D CB 0.989 41.847 40.800 0.098 0.000 1.478 217 D HN -0.143 nan 8.370 nan 0.000 0.570 218 P HA 0.122 nan 4.420 nan 0.000 0.275 218 P C 0.052 177.485 177.300 0.221 0.000 1.228 218 P CA -0.229 62.986 63.100 0.192 0.000 0.786 218 P CB 0.681 32.435 31.700 0.090 0.000 0.927 219 H N 4.378 123.404 119.070 -0.073 0.000 2.707 219 H HA 0.059 4.615 4.556 0.000 0.000 0.359 219 H C -1.202 174.024 175.328 -0.170 0.000 1.113 219 H CA -1.176 54.623 56.048 -0.415 0.000 1.422 219 H CB 0.842 30.135 29.762 -0.782 0.000 1.443 219 H HN 0.246 nan 8.280 nan 0.000 0.591 220 P HA -0.100 nan 4.420 nan 0.000 0.223 220 P C 0.710 178.001 177.300 -0.016 0.000 1.144 220 P CA 1.237 64.254 63.100 -0.137 0.000 0.783 220 P CB 0.046 31.634 31.700 -0.187 0.000 0.771 221 A N -0.808 122.114 122.820 0.172 0.000 2.218 221 A HA 0.076 4.396 4.320 0.000 0.000 0.209 221 A C 1.062 178.634 177.584 -0.020 0.000 1.168 221 A CA -0.059 52.022 52.037 0.074 0.000 0.804 221 A CB -0.809 18.226 19.000 0.058 0.000 0.834 221 A HN 0.172 nan 8.150 nan 0.000 0.482 222 L N 0.716 121.928 121.223 -0.017 0.000 2.385 222 L HA 0.272 4.612 4.340 0.000 0.000 0.285 222 L C 0.684 177.490 176.870 -0.107 0.000 1.125 222 L CA 0.046 54.843 54.840 -0.072 0.000 0.890 222 L CB 0.246 42.276 42.059 -0.048 0.000 1.251 222 L HN 0.000 nan 8.230 nan 0.000 0.445 223 K N 3.530 123.841 120.400 -0.148 0.000 2.361 223 K HA 0.280 4.600 4.320 0.000 0.000 0.196 223 K C -0.082 176.315 176.600 -0.339 0.000 1.039 223 K CA 0.361 56.536 56.287 -0.187 0.000 1.001 223 K CB 0.358 32.785 32.500 -0.122 0.000 0.795 223 K HN 0.399 nan 8.250 nan 0.000 0.495 224 V N -0.863 118.826 119.914 -0.376 0.000 3.177 224 V HA 0.645 4.765 4.120 0.000 0.000 0.287 224 V C -2.129 173.737 176.094 -0.380 0.000 1.465 224 V CA -0.723 61.276 62.300 -0.502 0.000 1.020 224 V CB 2.147 33.501 31.823 -0.781 0.000 1.152 224 V HN 0.131 nan 8.190 nan 0.000 0.448 225 A N 3.896 126.630 122.820 -0.143 0.000 2.486 225 A HA 1.022 5.342 4.320 0.000 0.000 0.300 225 A C -0.511 177.178 177.584 0.176 0.000 1.048 225 A CA -0.126 51.931 52.037 0.033 0.000 0.696 225 A CB 2.066 21.020 19.000 -0.077 0.000 1.278 225 A HN 2.328 nan 8.150 nan 0.000 0.405 226 A N 2.745 125.685 122.820 0.200 0.000 2.943 226 A HA 0.714 5.034 4.320 0.000 0.000 0.327 226 A C -3.078 174.418 177.584 -0.147 0.000 1.141 226 A CA -1.365 50.660 52.037 -0.021 0.000 0.773 226 A CB 0.308 19.237 19.000 -0.119 0.000 1.143 226 A HN 0.415 nan 8.150 nan 0.000 0.463 227 P HA 0.322 nan 4.420 nan 0.000 0.276 227 P C -0.471 176.801 177.300 -0.047 0.000 1.243 227 P CA 0.382 63.383 63.100 -0.164 0.000 0.768 227 P CB 0.782 32.285 31.700 -0.328 0.000 0.856 228 E N 1.352 121.564 120.200 0.020 0.000 2.166 228 E HA 0.278 4.628 4.350 0.000 0.000 0.275 228 E C -0.075 176.592 176.600 0.112 0.000 0.941 228 E CA -0.760 55.654 56.400 0.024 0.000 0.784 228 E CB 0.695 30.372 29.700 -0.040 0.000 1.115 228 E HN 0.234 nan 8.360 nan 0.000 0.399 229 S N 2.625 118.407 115.700 0.137 0.000 3.268 229 S HA -0.141 4.330 4.470 0.000 0.000 0.347 229 S C -2.157 172.622 174.600 0.297 0.000 0.925 229 S CA 0.186 58.520 58.200 0.223 0.000 1.286 229 S CB -1.506 61.806 63.200 0.186 0.000 0.890 229 S HN 0.447 nan 8.310 nan 0.000 0.495 230 P HA 0.254 nan 4.420 nan 0.000 0.276 230 P C -0.162 177.320 177.300 0.303 0.000 1.244 230 P CA -0.650 62.647 63.100 0.328 0.000 0.801 230 P CB 0.571 32.494 31.700 0.372 0.000 1.006 231 M N 2.260 122.029 119.600 0.281 0.000 2.193 231 M HA 0.103 4.583 4.480 0.000 0.000 0.342 231 M C 0.824 177.305 176.300 0.301 0.000 1.413 231 M CA -0.151 55.254 55.300 0.175 0.000 1.191 231 M CB 0.557 33.153 32.600 -0.006 0.000 1.633 231 M HN 0.118 nan 8.290 nan 0.000 0.458 232 V N 0.350 120.429 119.914 0.275 0.000 2.911 232 V HA 0.134 4.254 4.120 0.000 0.000 0.237 232 V C 0.184 176.444 176.094 0.277 0.000 1.156 232 V CA 0.799 63.290 62.300 0.319 0.000 1.180 232 V CB 0.520 32.544 31.823 0.334 0.000 0.932 232 V HN 0.743 nan 8.190 nan 0.000 0.483 233 D N 0.158 120.679 120.400 0.202 0.000 2.389 233 D HA 0.316 4.956 4.640 0.000 0.000 0.256 233 D C 0.955 177.236 176.300 -0.031 0.000 1.239 233 D CA 0.308 54.367 54.000 0.099 0.000 0.925 233 D CB 1.583 42.348 40.800 -0.059 0.000 1.145 233 D HN 0.198 nan 8.370 nan 0.000 0.542 234 G N 1.769 110.644 108.800 0.124 0.000 2.625 234 G HA2 -0.214 3.746 3.960 0.000 0.000 0.214 234 G HA3 -0.214 3.746 3.960 0.000 0.000 0.214 234 G C 0.997 175.910 174.900 0.022 0.000 1.132 234 G CA 0.131 45.236 45.100 0.009 0.000 0.782 234 G HN 0.539 nan 8.290 nan 0.000 0.538 235 W N -0.339 120.793 121.300 -0.281 0.000 2.777 235 W HA 0.285 4.945 4.660 0.000 0.000 0.260 235 W C 2.309 178.432 176.519 -0.661 0.000 1.194 235 W CA 0.020 57.089 57.345 -0.460 0.000 1.447 235 W CB 0.300 29.352 29.460 -0.680 0.000 1.009 235 W HN -0.042 nan 8.180 nan 0.000 0.613 236 M N -0.261 118.989 119.600 -0.584 0.000 2.099 236 M HA 0.129 4.609 4.480 0.000 0.000 0.262 236 M C 1.553 176.930 176.300 -1.538 0.000 1.067 236 M CA 2.000 56.507 55.300 -1.323 0.000 1.124 236 M CB -1.367 30.031 32.600 -2.004 0.000 1.353 236 M HN 0.262 nan 8.290 nan 0.000 0.410 237 G N -1.288 106.780 108.800 -1.219 0.000 4.983 237 G HA2 0.080 4.040 3.960 0.000 0.000 0.209 237 G HA3 0.080 4.040 3.960 0.000 0.000 0.209 237 G C -0.051 174.548 174.900 -0.502 0.000 0.863 237 G CA -0.366 44.135 45.100 -0.998 0.000 0.793 237 G HN 0.204 nan 8.290 nan 0.000 0.341 238 D N 0.341 120.573 120.400 -0.280 0.000 2.772 238 D HA 0.131 4.771 4.640 0.000 0.000 0.255 238 D C 0.972 177.169 176.300 -0.171 0.000 1.206 238 D CA -0.133 53.795 54.000 -0.120 0.000 1.126 238 D CB 0.589 41.326 40.800 -0.106 0.000 1.012 238 D HN -0.088 nan 8.370 nan 0.000 0.322 239 D N -0.478 119.629 120.400 -0.488 0.000 2.162 239 D HA -0.034 4.606 4.640 0.000 0.000 0.205 239 D C 2.245 178.183 176.300 -0.602 0.000 0.964 239 D CA 0.738 54.298 54.000 -0.732 0.000 0.847 239 D CB 0.077 40.095 40.800 -1.304 0.000 0.988 239 D HN 0.394 nan 8.370 nan 0.000 0.480 240 W N -0.034 121.199 121.300 -0.112 0.000 2.481 240 W HA 0.106 4.766 4.660 0.000 0.000 0.293 240 W C 0.558 176.709 176.519 -0.613 0.000 1.201 240 W CA -0.427 56.753 57.345 -0.274 0.000 1.328 240 W CB 0.019 29.505 29.460 0.043 0.000 1.112 240 W HN -0.218 nan 8.180 nan 0.000 0.546 241 F N -1.521 118.393 119.950 -0.060 0.000 2.643 241 F HA 0.418 4.945 4.527 0.000 0.000 0.314 241 F C -0.356 175.322 175.800 -0.205 0.000 1.096 241 F CA -1.429 56.435 58.000 -0.228 0.000 0.953 241 F CB 1.203 39.738 39.000 -0.774 0.000 1.345 241 F HN -0.301 nan 8.300 nan 0.000 0.468 242 H N 1.266 120.232 119.070 -0.174 0.000 2.800 242 H HA 0.221 4.777 4.556 0.000 0.000 0.322 242 H C -1.110 173.951 175.328 -0.446 0.000 0.979 242 H CA -0.915 54.949 56.048 -0.307 0.000 1.277 242 H CB 0.905 30.654 29.762 -0.021 0.000 1.484 242 H HN 0.661 nan 8.280 nan 0.000 0.512 243 Y N 1.783 121.720 120.300 -0.606 0.000 3.108 243 Y HA -0.303 4.247 4.550 0.000 0.000 0.208 243 Y C 1.585 176.936 175.900 -0.916 0.000 1.245 243 Y CA 1.402 59.053 58.100 -0.749 0.000 1.171 243 Y CB -1.819 36.330 38.460 -0.518 0.000 1.331 243 Y HN 1.158 nan 8.280 nan 0.000 0.534 244 G N -2.030 105.857 108.800 -1.522 0.000 2.205 244 G HA2 -0.074 3.886 3.960 0.000 0.000 0.261 244 G HA3 -0.074 3.886 3.960 0.000 0.000 0.261 244 G C 0.357 175.145 174.900 -0.186 0.000 0.980 244 G CA -0.037 44.329 45.100 -1.224 0.000 0.632 244 G HN 1.585 nan 8.290 nan 0.000 0.533 245 A N 0.215 122.987 122.820 -0.079 0.000 2.309 245 A HA 0.670 4.990 4.320 0.000 0.000 0.290 245 A C -0.123 177.669 177.584 0.347 0.000 1.206 245 A CA -0.437 51.686 52.037 0.143 0.000 0.850 245 A CB 0.311 19.285 19.000 -0.043 0.000 1.118 245 A HN 1.220 nan 8.150 nan 0.000 0.523 246 F N 2.845 122.904 119.950 0.181 0.000 2.484 246 F HA 0.369 4.896 4.527 0.000 0.000 0.360 246 F C 0.758 176.461 175.800 -0.161 0.000 1.101 246 F CA -0.058 57.872 58.000 -0.116 0.000 1.251 246 F CB 0.673 39.652 39.000 -0.034 0.000 1.132 246 F HN 0.563 nan 8.300 nan 0.000 0.570 247 R N 5.908 125.669 120.500 -1.232 0.000 2.204 247 R HA 0.140 4.480 4.340 0.000 0.000 0.341 247 R C 0.867 176.148 176.300 -1.699 0.000 1.035 247 R CA -0.310 54.995 56.100 -1.324 0.000 0.887 247 R CB 0.814 30.503 30.300 -1.018 0.000 1.114 247 R HN 0.778 nan 8.270 nan 0.000 0.473 248 Q N 1.279 120.254 119.800 -1.375 0.000 2.437 248 Q HA -0.080 4.260 4.340 0.000 0.000 0.210 248 Q C 1.758 176.865 176.000 -1.489 0.000 0.972 248 Q CA 1.085 56.109 55.803 -1.298 0.000 0.903 248 Q CB 0.239 28.336 28.738 -1.067 0.000 0.967 248 Q HN 0.864 nan 8.270 nan 0.000 0.486 249 G N 0.938 108.650 108.800 -1.813 0.000 2.509 249 G HA2 -0.141 3.819 3.960 0.000 0.000 0.218 249 G HA3 -0.141 3.819 3.960 0.000 0.000 0.218 249 G C 1.459 175.715 174.900 -1.072 0.000 1.124 249 G CA 0.633 44.589 45.100 -1.908 0.000 0.776 249 G HN 0.399 nan 8.290 nan 0.000 0.547 250 A N 0.689 122.889 122.820 -1.033 0.000 2.024 250 A HA 0.052 4.372 4.320 0.000 0.000 0.220 250 A C 2.016 178.964 177.584 -1.061 0.000 1.164 250 A CA 1.243 52.752 52.037 -0.881 0.000 0.643 250 A CB -0.489 18.040 19.000 -0.786 0.000 0.806 250 A HN 0.270 nan 8.150 nan 0.000 0.451 251 F N 0.757 120.331 119.950 -0.627 0.000 2.095 251 F HA -0.163 4.364 4.527 0.000 0.000 0.298 251 F C 2.134 177.783 175.800 -0.252 0.000 1.104 251 F CA 1.345 59.115 58.000 -0.383 0.000 1.232 251 F CB -0.861 38.087 39.000 -0.088 0.000 0.987 251 F HN 0.225 nan 8.300 nan 0.000 0.475 252 D N -1.322 119.051 120.400 -0.046 0.000 2.144 252 D HA -0.229 4.411 4.640 0.000 0.000 0.199 252 D C 2.129 178.428 176.300 -0.001 0.000 0.984 252 D CA 1.126 55.112 54.000 -0.023 0.000 0.834 252 D CB -0.684 40.077 40.800 -0.065 0.000 0.955 252 D HN 0.353 nan 8.370 nan 0.000 0.465 253 Y N 0.410 120.604 120.300 -0.176 0.000 2.181 253 Y HA -0.194 4.356 4.550 0.000 0.000 0.288 253 Y C 2.156 178.147 175.900 0.153 0.000 1.146 253 Y CA 1.447 59.536 58.100 -0.019 0.000 1.164 253 Y CB -0.417 38.039 38.460 -0.006 0.000 0.982 253 Y HN -0.090 nan 8.280 nan 0.000 0.515 254 F N -1.435 118.604 119.950 0.148 0.000 2.102 254 F HA -0.272 4.255 4.527 0.000 0.000 0.298 254 F C 2.288 178.047 175.800 -0.068 0.000 1.105 254 F CA 0.951 58.983 58.000 0.054 0.000 1.239 254 F CB -0.621 38.413 39.000 0.056 0.000 0.991 254 F HN -0.142 nan 8.300 nan 0.000 0.474 255 V N -1.008 118.936 119.914 0.050 0.000 2.515 255 V HA -0.268 3.852 4.120 0.000 0.000 0.250 255 V C 2.356 178.479 176.094 0.049 0.000 1.058 255 V CA 1.952 64.237 62.300 -0.024 0.000 1.064 255 V CB -0.530 31.251 31.823 -0.070 0.000 0.675 255 V HN 0.338 nan 8.190 nan 0.000 0.461 256 S N -0.962 114.741 115.700 0.006 0.000 2.387 256 S HA -0.163 4.307 4.470 0.000 0.000 0.226 256 S C 1.912 176.479 174.600 -0.055 0.000 1.026 256 S CA 1.195 59.383 58.200 -0.020 0.000 0.972 256 S CB -0.059 63.120 63.200 -0.035 0.000 0.814 256 S HN 0.586 nan 8.310 nan 0.000 0.477 257 Q N -0.572 119.159 119.800 -0.116 0.000 2.352 257 Q HA 0.328 4.668 4.340 0.000 0.000 0.212 257 Q C 0.914 176.881 176.000 -0.055 0.000 0.888 257 Q CA 0.366 56.072 55.803 -0.161 0.000 0.934 257 Q CB 0.352 28.874 28.738 -0.360 0.000 1.093 257 Q HN 0.565 nan 8.270 nan 0.000 0.523 258 M N -0.807 118.863 119.600 0.117 0.000 2.416 258 M HA 0.136 4.616 4.480 0.000 0.000 0.337 258 M C 0.901 177.351 176.300 0.250 0.000 1.074 258 M CA 0.103 55.542 55.300 0.232 0.000 0.968 258 M CB 0.871 33.698 32.600 0.379 0.000 1.472 258 M HN -0.142 nan 8.290 nan 0.000 0.539 259 T N 0.943 115.614 114.554 0.195 0.000 2.937 259 T HA 0.254 4.604 4.350 0.000 0.000 0.260 259 T C 0.711 175.409 174.700 -0.002 0.000 1.051 259 T CA 0.898 63.084 62.100 0.144 0.000 1.141 259 T CB 0.230 69.188 68.868 0.150 0.000 0.879 259 T HN 0.460 nan 8.240 nan 0.000 0.459 260 A N -0.115 122.671 122.820 -0.057 0.000 2.593 260 A HA 0.698 5.018 4.320 0.000 0.000 0.290 260 A C 0.859 178.319 177.584 -0.205 0.000 1.126 260 A CA -0.683 51.283 52.037 -0.118 0.000 0.695 260 A CB 0.941 19.866 19.000 -0.125 0.000 1.290 260 A HN 0.073 nan 8.150 nan 0.000 0.414 261 R N -0.019 120.355 120.500 -0.210 0.000 2.096 261 R HA -0.100 4.240 4.340 0.000 0.000 0.240 261 R C 1.213 177.182 176.300 -0.552 0.000 1.139 261 R CA 2.316 58.248 56.100 -0.280 0.000 0.952 261 R CB -0.415 29.771 30.300 -0.190 0.000 0.854 261 R HN 0.875 nan 8.270 nan 0.000 0.436 262 G N -1.104 107.350 108.800 -0.576 0.000 2.714 262 G HA2 0.382 4.342 3.960 0.000 0.000 0.197 262 G HA3 0.382 4.342 3.960 0.000 0.000 0.197 262 G C -0.436 174.020 174.900 -0.739 0.000 1.449 262 G CA -0.258 44.253 45.100 -0.982 0.000 1.065 262 G HN 0.427 nan 8.290 nan 0.000 0.575 263 G N -1.260 107.346 108.800 -0.324 0.000 2.554 263 G HA2 0.493 4.453 3.960 0.000 0.000 0.238 263 G HA3 0.493 4.453 3.960 0.000 0.000 0.238 263 G C 0.250 175.106 174.900 -0.073 0.000 1.259 263 G CA 0.616 45.687 45.100 -0.049 0.000 0.843 263 G HN 0.859 nan 8.290 nan 0.000 0.582 264 G N 0.057 108.842 108.800 -0.025 0.000 3.175 264 G HA2 0.606 4.566 3.960 0.000 0.000 0.255 264 G HA3 0.606 4.566 3.960 0.000 0.000 0.255 264 G C -0.657 174.248 174.900 0.010 0.000 1.352 264 G CA -0.779 44.315 45.100 -0.009 0.000 1.037 264 G HN 0.610 nan 8.290 nan 0.000 0.556 265 N N -0.915 117.794 118.700 0.016 0.000 2.545 265 N HA 0.401 5.141 4.740 0.000 0.000 0.289 265 N C -1.237 174.280 175.510 0.012 0.000 1.279 265 N CA -0.481 52.577 53.050 0.012 0.000 0.824 265 N CB 2.240 40.732 38.487 0.008 0.000 1.395 265 N HN 0.354 nan 8.380 nan 0.000 0.526 266 D N 0.217 120.622 120.400 0.008 0.000 2.451 266 D HA 0.414 5.054 4.640 0.000 0.000 0.259 266 D C 0.044 176.345 176.300 0.001 0.000 1.201 266 D CA -0.122 53.883 54.000 0.008 0.000 1.028 266 D CB 0.969 41.775 40.800 0.010 0.000 1.095 266 D HN 0.287 nan 8.370 nan 0.000 0.539 267 I N 1.905 122.480 120.570 0.008 0.000 2.325 267 I HA 0.186 4.356 4.170 0.000 0.000 0.291 267 I C -1.953 174.155 176.117 -0.015 0.000 1.019 267 I CA -1.742 59.549 61.300 -0.016 0.000 1.302 267 I CB 1.013 39.017 38.000 0.007 0.000 1.401 267 I HN 0.040 nan 8.210 nan 0.000 0.485 268 P HA 0.126 nan 4.420 nan 0.000 0.263 268 P C -0.746 176.525 177.300 -0.049 0.000 1.195 268 P CA -0.127 62.947 63.100 -0.044 0.000 0.762 268 P CB 0.400 32.066 31.700 -0.057 0.000 0.799 269 R N 2.626 123.112 120.500 -0.022 0.000 2.668 269 R HA 0.333 4.673 4.340 0.000 0.000 0.279 269 R C 1.107 177.395 176.300 -0.020 0.000 0.976 269 R CA -0.850 55.243 56.100 -0.011 0.000 0.978 269 R CB 1.357 31.667 30.300 0.016 0.000 1.133 269 R HN 0.353 nan 8.270 nan 0.000 0.484 270 R N 0.455 120.944 120.500 -0.018 0.000 2.066 270 R HA 0.064 4.404 4.340 0.000 0.000 0.224 270 R C 0.072 176.371 176.300 -0.002 0.000 1.122 270 R CA 1.393 57.483 56.100 -0.017 0.000 0.974 270 R CB 0.143 30.430 30.300 -0.022 0.000 0.871 270 R HN 0.604 nan 8.270 nan 0.000 0.435 271 D N -1.508 118.899 120.400 0.012 0.000 2.299 271 D HA 0.290 4.930 4.640 0.000 0.000 0.243 271 D C -0.016 176.291 176.300 0.012 0.000 0.982 271 D CA 0.152 54.164 54.000 0.019 0.000 0.924 271 D CB 2.204 43.029 40.800 0.042 0.000 1.238 271 D HN 0.208 nan 8.370 nan 0.000 0.484 272 A N 2.076 124.899 122.820 0.004 0.000 2.066 272 A HA -0.059 4.261 4.320 0.000 0.000 0.218 272 A C 0.754 178.322 177.584 -0.027 0.000 1.157 272 A CA 0.866 52.893 52.037 -0.016 0.000 0.670 272 A CB 0.040 19.030 19.000 -0.016 0.000 0.804 272 A HN 0.470 nan 8.150 nan 0.000 0.453 273 D N -0.627 119.780 120.400 0.011 0.000 2.349 273 D HA 0.300 4.940 4.640 0.000 0.000 0.232 273 D C -0.145 176.200 176.300 0.075 0.000 1.071 273 D CA -0.505 53.515 54.000 0.034 0.000 0.832 273 D CB 0.908 41.758 40.800 0.083 0.000 1.086 273 D HN -0.011 nan 8.370 nan 0.000 0.504 274 D N 2.299 122.710 120.400 0.017 0.000 2.264 274 D HA -0.170 4.470 4.640 0.000 0.000 0.208 274 D C 1.348 177.778 176.300 0.216 0.000 0.966 274 D CA 0.629 54.692 54.000 0.104 0.000 0.864 274 D CB -0.054 40.702 40.800 -0.072 0.000 0.933 274 D HN 0.572 nan 8.370 nan 0.000 0.499 275 Y N 1.480 121.829 120.300 0.083 0.000 2.165 275 Y HA -0.266 4.284 4.550 0.000 0.000 0.286 275 Y C 2.275 178.350 175.900 0.292 0.000 1.155 275 Y CA 1.906 60.130 58.100 0.206 0.000 1.164 275 Y CB -0.287 38.289 38.460 0.194 0.000 0.978 275 Y HN -0.096 nan 8.280 nan 0.000 0.513 276 T N 0.575 115.356 114.554 0.378 0.000 2.770 276 T HA -0.150 4.200 4.350 0.000 0.000 0.263 276 T C 1.633 176.440 174.700 0.178 0.000 1.039 276 T CA 1.325 63.577 62.100 0.253 0.000 1.142 276 T CB -0.306 68.678 68.868 0.192 0.000 0.868 276 T HN 0.391 nan 8.240 nan 0.000 0.435 277 N N 0.937 119.733 118.700 0.160 0.000 2.069 277 N HA -0.044 4.696 4.740 0.000 0.000 0.191 277 N C 1.609 177.165 175.510 0.077 0.000 1.031 277 N CA 1.249 54.358 53.050 0.098 0.000 0.852 277 N CB -0.497 38.030 38.487 0.066 0.000 1.018 277 N HN 0.356 nan 8.380 nan 0.000 0.423 278 F N 0.697 120.693 119.950 0.077 0.000 2.234 278 F HA 0.012 4.539 4.527 0.000 0.000 0.296 278 F C 2.176 178.115 175.800 0.231 0.000 1.089 278 F CA 0.139 58.195 58.000 0.093 0.000 1.343 278 F CB -0.399 38.524 39.000 -0.128 0.000 1.040 278 F HN -0.037 nan 8.300 nan 0.000 0.498 279 L N 0.598 122.052 121.223 0.385 0.000 2.083 279 L HA -0.166 4.174 4.340 0.000 0.000 0.209 279 L C 2.046 178.935 176.870 0.031 0.000 1.083 279 L CA 1.871 56.771 54.840 0.100 0.000 0.752 279 L CB -0.665 41.344 42.059 -0.084 0.000 0.899 279 L HN -0.010 nan 8.230 nan 0.000 0.433 280 K N -0.998 119.443 120.400 0.068 0.000 2.217 280 K HA 0.027 4.347 4.320 0.000 0.000 0.202 280 K C 1.964 178.588 176.600 0.039 0.000 1.051 280 K CA 0.952 57.259 56.287 0.034 0.000 0.952 280 K CB -0.185 32.337 32.500 0.037 0.000 0.736 280 K HN 0.412 nan 8.250 nan 0.000 0.453 281 A N 0.897 123.769 122.820 0.087 0.000 2.066 281 A HA 0.135 4.455 4.320 0.000 0.000 0.218 281 A C 1.433 179.084 177.584 0.113 0.000 1.157 281 A CA 1.501 53.598 52.037 0.100 0.000 0.670 281 A CB -0.422 18.693 19.000 0.191 0.000 0.804 281 A HN 0.432 nan 8.150 nan 0.000 0.453 282 G N -0.741 108.119 108.800 0.100 0.000 2.972 282 G HA2 -0.210 3.750 3.960 0.000 0.000 0.265 282 G HA3 -0.210 3.750 3.960 0.000 0.000 0.265 282 G C 0.675 175.676 174.900 0.169 0.000 1.506 282 G CA 0.764 45.886 45.100 0.038 0.000 1.016 282 G HN 1.720 nan 8.290 nan 0.000 0.563 283 S N 1.331 117.203 115.700 0.288 0.000 2.645 283 S HA 0.728 5.198 4.470 0.000 0.000 0.266 283 S C 1.670 176.555 174.600 0.475 0.000 1.258 283 S CA 0.619 59.074 58.200 0.424 0.000 0.990 283 S CB 1.582 65.035 63.200 0.421 0.000 0.967 283 S HN 2.164 nan 8.310 nan 0.000 0.556 284 A N 1.476 124.649 122.820 0.589 0.000 1.902 284 A HA 0.133 4.453 4.320 0.000 0.000 0.217 284 A C 2.149 180.104 177.584 0.618 0.000 1.181 284 A CA 1.645 54.132 52.037 0.750 0.000 0.623 284 A CB -1.761 17.784 19.000 0.908 0.000 0.818 284 A HN 1.150 nan 8.150 nan 0.000 0.443 285 G N -1.186 107.977 108.800 0.604 0.000 2.443 285 G HA2 -0.109 3.851 3.960 0.000 0.000 0.219 285 G HA3 -0.109 3.851 3.960 0.000 0.000 0.219 285 G C 1.836 176.892 174.900 0.260 0.000 1.131 285 G CA 1.372 46.780 45.100 0.514 0.000 0.775 285 G HN 0.568 nan 8.290 nan 0.000 0.547 286 S N -0.478 115.371 115.700 0.248 0.000 2.387 286 S HA -0.038 4.432 4.470 0.000 0.000 0.226 286 S C 2.001 176.623 174.600 0.037 0.000 1.026 286 S CA 0.991 59.272 58.200 0.135 0.000 0.972 286 S CB -0.356 62.941 63.200 0.161 0.000 0.814 286 S HN 0.365 nan 8.310 nan 0.000 0.477 287 F N 2.192 122.089 119.950 -0.088 0.000 2.146 287 F HA 0.121 4.648 4.527 0.000 0.000 0.298 287 F C 2.260 177.766 175.800 -0.489 0.000 1.096 287 F CA 1.111 58.947 58.000 -0.273 0.000 1.275 287 F CB -0.681 38.157 39.000 -0.271 0.000 1.008 287 F HN 0.277 nan 8.300 nan 0.000 0.480 288 A N -0.320 122.203 122.820 -0.494 0.000 1.877 288 A HA -0.185 4.135 4.320 0.000 0.000 0.216 288 A C 2.189 179.489 177.584 -0.473 0.000 1.186 288 A CA 2.357 53.883 52.037 -0.851 0.000 0.620 288 A CB -1.458 16.908 19.000 -1.057 0.000 0.822 288 A HN 0.421 nan 8.150 nan 0.000 0.443 289 T N -0.011 114.398 114.554 -0.241 0.000 2.708 289 T HA -0.185 4.165 4.350 0.000 0.000 0.266 289 T C 2.053 176.628 174.700 -0.209 0.000 1.037 289 T CA 1.786 63.800 62.100 -0.144 0.000 1.146 289 T CB -0.289 68.544 68.868 -0.057 0.000 0.865 289 T HN 0.614 nan 8.240 nan 0.000 0.435 290 Q N 0.352 119.980 119.800 -0.287 0.000 2.170 290 Q HA 0.035 4.375 4.340 0.000 0.000 0.203 290 Q C 2.294 178.062 176.000 -0.387 0.000 0.976 290 Q CA 1.222 56.833 55.803 -0.321 0.000 0.858 290 Q CB -0.161 28.354 28.738 -0.372 0.000 0.907 290 Q HN 0.516 nan 8.270 nan 0.000 0.433 291 A N -0.354 122.154 122.820 -0.520 0.000 2.251 291 A HA 0.320 4.640 4.320 0.000 0.000 0.209 291 A C 1.384 178.811 177.584 -0.262 0.000 1.187 291 A CA 0.665 52.427 52.037 -0.459 0.000 0.823 291 A CB -0.173 18.456 19.000 -0.620 0.000 0.846 291 A HN 0.430 nan 8.150 nan 0.000 0.486 292 G N -0.983 107.699 108.800 -0.197 0.000 2.143 292 G HA2 -0.256 3.704 3.960 0.000 0.000 0.248 292 G HA3 -0.256 3.704 3.960 0.000 0.000 0.248 292 G C 0.686 175.608 174.900 0.037 0.000 0.991 292 G CA 0.446 45.511 45.100 -0.059 0.000 0.689 292 G HN 0.452 nan 8.290 nan 0.000 0.522 293 L N 0.054 121.213 121.223 -0.106 0.000 2.465 293 L HA 0.079 4.419 4.340 0.000 0.000 0.224 293 L C 1.998 179.022 176.870 0.257 0.000 1.145 293 L CA 0.836 55.638 54.840 -0.063 0.000 0.834 293 L CB -0.105 41.664 42.059 -0.483 0.000 0.944 293 L HN 0.078 nan 8.230 nan 0.000 0.451 294 D N 0.104 120.620 120.400 0.193 0.000 2.378 294 D HA -0.171 4.469 4.640 0.000 0.000 0.222 294 D C 1.916 178.312 176.300 0.161 0.000 0.980 294 D CA 0.747 54.873 54.000 0.210 0.000 0.907 294 D CB 0.122 40.967 40.800 0.074 0.000 0.899 294 D HN 0.585 nan 8.370 nan 0.000 0.527 295 Q N -0.703 119.213 119.800 0.193 0.000 2.319 295 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 295 Q C -0.291 175.733 176.000 0.040 0.000 0.896 295 Q CA -0.125 55.724 55.803 0.076 0.000 0.942 295 Q CB -0.030 28.708 28.738 0.001 0.000 1.083 295 Q HN 0.231 nan 8.270 nan 0.000 0.510 296 Y N 1.727 122.076 120.300 0.083 0.000 2.404 296 Y HA 0.251 4.801 4.550 0.000 0.000 0.344 296 Y C -1.590 174.359 175.900 0.082 0.000 0.970 296 Y CA -2.481 55.675 58.100 0.094 0.000 1.180 296 Y CB 1.468 40.008 38.460 0.134 0.000 1.138 296 Y HN 0.056 nan 8.280 nan 0.000 0.510 297 P HA -0.284 nan 4.420 nan 0.000 0.216 297 P C 1.600 178.940 177.300 0.067 0.000 1.154 297 P CA 1.504 64.642 63.100 0.063 0.000 0.865 297 P CB 0.045 31.771 31.700 0.044 0.000 0.789 298 F N -0.990 118.943 119.950 -0.028 0.000 2.171 298 F HA -0.153 4.374 4.527 0.000 0.000 0.300 298 F C 2.252 177.970 175.800 -0.136 0.000 1.090 298 F CA 1.277 59.207 58.000 -0.116 0.000 1.293 298 F CB -0.792 38.075 39.000 -0.222 0.000 1.013 298 F HN 0.012 nan 8.300 nan 0.000 0.486 299 W N 1.190 122.344 121.300 -0.244 0.000 2.402 299 W HA -0.188 4.472 4.660 0.000 0.000 0.286 299 W C 1.851 178.250 176.519 -0.200 0.000 1.221 299 W CA 1.353 58.550 57.345 -0.247 0.000 1.257 299 W CB -0.293 29.139 29.460 -0.048 0.000 1.120 299 W HN 0.180 nan 8.180 nan 0.000 0.551 300 Q N 0.212 119.803 119.800 -0.349 0.000 2.079 300 Q HA -0.169 4.171 4.340 0.000 0.000 0.200 300 Q C 2.392 178.106 176.000 -0.477 0.000 0.974 300 Q CA 1.617 57.154 55.803 -0.444 0.000 0.840 300 Q CB -0.214 28.389 28.738 -0.225 0.000 0.898 300 Q HN 0.285 nan 8.270 nan 0.000 0.430 301 R N 0.246 120.469 120.500 -0.461 0.000 2.062 301 R HA -0.082 4.258 4.340 0.000 0.000 0.231 301 R C 2.319 178.256 176.300 -0.605 0.000 1.136 301 R CA 1.456 57.210 56.100 -0.576 0.000 0.948 301 R CB -0.402 29.529 30.300 -0.615 0.000 0.845 301 R HN 0.307 nan 8.270 nan 0.000 0.430 302 M N 0.459 119.715 119.600 -0.574 0.000 2.108 302 M HA -0.219 4.261 4.480 0.000 0.000 0.261 302 M C 2.398 178.556 176.300 -0.237 0.000 1.066 302 M CA 1.742 56.941 55.300 -0.169 0.000 1.107 302 M CB -0.332 32.223 32.600 -0.076 0.000 1.356 302 M HN 0.235 nan 8.290 nan 0.000 0.406 303 H N 0.066 118.574 119.070 -0.938 0.000 2.421 303 H HA -0.057 4.499 4.556 0.000 0.000 0.298 303 H C 1.588 176.678 175.328 -0.397 0.000 1.087 303 H CA 1.774 57.222 56.048 -1.000 0.000 1.330 303 H CB 0.078 28.975 29.762 -1.443 0.000 1.388 303 H HN 0.541 nan 8.280 nan 0.000 0.526 304 A N 0.283 122.870 122.820 -0.388 0.000 2.167 304 A HA -0.040 4.280 4.320 0.000 0.000 0.214 304 A C 0.407 177.643 177.584 -0.580 0.000 1.151 304 A CA 0.373 52.123 52.037 -0.480 0.000 0.735 304 A CB -0.084 18.550 19.000 -0.609 0.000 0.802 304 A HN 0.474 nan 8.150 nan 0.000 0.467 305 H N -0.620 118.406 119.070 -0.074 0.000 2.336 305 H HA 0.185 4.741 4.556 0.000 0.000 0.230 305 H C -2.084 173.513 175.328 0.450 0.000 1.426 305 H CA -1.406 54.706 56.048 0.107 0.000 1.359 305 H CB 0.565 30.291 29.762 -0.061 0.000 1.555 305 H HN 0.350 nan 8.280 nan 0.000 0.512 306 P HA -0.034 nan 4.420 nan 0.000 0.221 306 P C 0.759 178.317 177.300 0.430 0.000 1.150 306 P CA 0.547 63.912 63.100 0.442 0.000 0.800 306 P CB 0.664 32.504 31.700 0.232 0.000 0.787 307 A N -0.573 122.471 122.820 0.373 0.000 2.269 307 A HA 0.282 4.602 4.320 0.000 0.000 0.319 307 A C -0.605 176.860 177.584 -0.199 0.000 1.110 307 A CA -0.559 51.603 52.037 0.209 0.000 0.847 307 A CB -0.159 19.014 19.000 0.289 0.000 1.161 307 A HN 0.002 nan 8.150 nan 0.000 0.497 308 Y N 2.373 122.035 120.300 -1.064 0.000 2.758 308 Y HA 0.147 4.697 4.550 0.000 0.000 0.351 308 Y C 0.263 175.934 175.900 -0.382 0.000 1.214 308 Y CA -0.840 56.545 58.100 -1.192 0.000 1.983 308 Y CB -0.995 36.519 38.460 -1.577 0.000 2.062 308 Y HN 0.776 nan 8.280 nan 0.000 0.416 309 D N -0.046 120.231 120.400 -0.206 0.000 2.507 309 D HA 0.280 4.920 4.640 0.000 0.000 0.280 309 D C 1.519 177.666 176.300 -0.256 0.000 1.219 309 D CA 0.033 53.945 54.000 -0.147 0.000 1.085 309 D CB -0.010 40.797 40.800 0.012 0.000 1.134 309 D HN 0.196 nan 8.370 nan 0.000 0.583 310 A N -0.879 121.831 122.820 -0.182 0.000 1.978 310 A HA -0.148 4.172 4.320 0.000 0.000 0.220 310 A C 1.986 179.413 177.584 -0.262 0.000 1.170 310 A CA 1.456 53.374 52.037 -0.197 0.000 0.636 310 A CB -1.252 17.674 19.000 -0.123 0.000 0.810 310 A HN 0.531 nan 8.150 nan 0.000 0.448 311 F N -0.964 118.659 119.950 -0.545 0.000 2.095 311 F HA -0.184 4.343 4.527 0.000 0.000 0.298 311 F C 1.892 177.298 175.800 -0.656 0.000 1.104 311 F CA 1.819 59.367 58.000 -0.754 0.000 1.232 311 F CB -0.422 37.755 39.000 -1.372 0.000 0.987 311 F HN 0.415 nan 8.300 nan 0.000 0.475 312 W N 0.178 121.250 121.300 -0.380 0.000 2.523 312 W HA 0.015 4.675 4.660 0.000 0.000 0.278 312 W C 2.470 178.679 176.519 -0.517 0.000 1.236 312 W CA 0.530 57.633 57.345 -0.404 0.000 1.306 312 W CB -0.577 28.691 29.460 -0.320 0.000 1.101 312 W HN -0.025 nan 8.180 nan 0.000 0.577 313 Q N -0.109 119.382 119.800 -0.515 0.000 2.124 313 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 313 Q C 2.360 178.246 176.000 -0.190 0.000 0.977 313 Q CA 1.402 56.935 55.803 -0.451 0.000 0.850 313 Q CB -0.704 27.776 28.738 -0.430 0.000 0.901 313 Q HN 0.370 nan 8.270 nan 0.000 0.429 314 G N 0.133 108.809 108.800 -0.206 0.000 2.776 314 G HA2 -0.164 3.796 3.960 0.000 0.000 0.209 314 G HA3 -0.164 3.796 3.960 0.000 0.000 0.209 314 G C 0.848 175.689 174.900 -0.097 0.000 1.145 314 G CA 0.101 45.115 45.100 -0.143 0.000 0.791 314 G HN 0.284 nan 8.290 nan 0.000 0.530 315 Q N -0.623 119.137 119.800 -0.068 0.000 2.149 315 Q HA 0.334 4.674 4.340 0.000 0.000 0.221 315 Q C 0.711 176.810 176.000 0.166 0.000 0.807 315 Q CA -0.340 55.492 55.803 0.048 0.000 1.000 315 Q CB 1.342 30.097 28.738 0.028 0.000 1.157 315 Q HN 0.298 nan 8.270 nan 0.000 0.487 316 A N 1.567 124.474 122.820 0.145 0.000 2.666 316 A HA 0.178 4.498 4.320 0.000 0.000 0.301 316 A C 1.007 178.702 177.584 0.185 0.000 1.470 316 A CA -0.058 52.100 52.037 0.202 0.000 1.159 316 A CB -0.331 18.798 19.000 0.215 0.000 1.116 316 A HN 0.389 nan 8.150 nan 0.000 0.548 317 L N 1.131 122.482 121.223 0.214 0.000 2.191 317 L HA -0.160 4.180 4.340 0.000 0.000 0.212 317 L C 2.081 179.055 176.870 0.173 0.000 1.103 317 L CA 1.271 56.226 54.840 0.192 0.000 0.769 317 L CB -0.527 41.665 42.059 0.222 0.000 0.908 317 L HN 0.783 nan 8.230 nan 0.000 0.438 318 D N 0.072 120.584 120.400 0.186 0.000 2.117 318 D HA -0.204 4.436 4.640 0.000 0.000 0.197 318 D C 1.825 178.193 176.300 0.112 0.000 0.987 318 D CA 1.160 55.241 54.000 0.135 0.000 0.829 318 D CB -0.301 40.598 40.800 0.165 0.000 0.961 318 D HN 0.166 nan 8.370 nan 0.000 0.460 319 K N 0.139 120.619 120.400 0.134 0.000 2.062 319 K HA 0.025 4.345 4.320 0.000 0.000 0.205 319 K C 2.261 178.913 176.600 0.087 0.000 1.051 319 K CA 0.249 56.601 56.287 0.108 0.000 0.941 319 K CB -0.147 32.423 32.500 0.118 0.000 0.719 319 K HN 0.270 nan 8.250 nan 0.000 0.440 320 I N 1.005 121.631 120.570 0.093 0.000 2.252 320 I HA -0.197 3.973 4.170 0.000 0.000 0.245 320 I C 2.328 178.496 176.117 0.085 0.000 1.102 320 I CA 0.732 62.080 61.300 0.081 0.000 1.385 320 I CB -0.887 37.163 38.000 0.084 0.000 1.064 320 I HN 0.039 nan 8.210 nan 0.000 0.414 321 L N 1.527 122.811 121.223 0.102 0.000 2.141 321 L HA -0.036 4.304 4.340 0.000 0.000 0.209 321 L C 2.505 179.429 176.870 0.089 0.000 1.094 321 L CA 1.819 56.728 54.840 0.114 0.000 0.763 321 L CB -0.818 41.338 42.059 0.161 0.000 0.908 321 L HN 0.172 nan 8.230 nan 0.000 0.437 322 A N -1.467 121.393 122.820 0.066 0.000 2.015 322 A HA -0.191 4.129 4.320 0.000 0.000 0.219 322 A C 2.142 179.752 177.584 0.042 0.000 1.163 322 A CA 1.411 53.472 52.037 0.041 0.000 0.646 322 A CB -0.384 18.631 19.000 0.025 0.000 0.806 322 A HN 0.635 nan 8.150 nan 0.000 0.448 323 Q N -1.021 118.809 119.800 0.050 0.000 2.187 323 Q HA -0.013 4.327 4.340 0.000 0.000 0.199 323 Q C 1.943 177.971 176.000 0.047 0.000 0.957 323 Q CA 0.631 56.461 55.803 0.045 0.000 0.857 323 Q CB 0.015 28.780 28.738 0.045 0.000 0.929 323 Q HN 0.403 nan 8.270 nan 0.000 0.453 324 R N 0.994 121.529 120.500 0.058 0.000 2.200 324 R HA 0.063 4.403 4.340 0.000 0.000 0.208 324 R C 0.027 176.364 176.300 0.062 0.000 1.033 324 R CA 0.291 56.427 56.100 0.061 0.000 1.000 324 R CB -0.045 30.299 30.300 0.073 0.000 0.906 324 R HN 0.148 nan 8.270 nan 0.000 0.462 325 K N 1.560 121.999 120.400 0.065 0.000 4.418 325 K HA -0.128 4.192 4.320 0.000 0.000 0.285 325 K C -2.307 174.335 176.600 0.071 0.000 0.874 325 K CA 0.083 56.408 56.287 0.063 0.000 0.844 325 K CB -0.975 31.552 32.500 0.046 0.000 1.691 325 K HN 0.248 nan 8.250 nan 0.000 0.433 326 P HA -0.003 nan 4.420 nan 0.000 0.272 326 P C 0.503 177.846 177.300 0.072 0.000 1.230 326 P CA -0.013 63.138 63.100 0.086 0.000 0.788 326 P CB 0.843 32.608 31.700 0.110 0.000 0.949 327 T N -2.998 111.584 114.554 0.047 0.000 3.174 327 T HA 0.219 4.569 4.350 0.000 0.000 0.269 327 T C 0.399 175.095 174.700 -0.007 0.000 1.017 327 T CA -0.298 61.821 62.100 0.031 0.000 0.899 327 T CB -0.446 68.437 68.868 0.025 0.000 1.077 327 T HN 0.076 nan 8.240 nan 0.000 0.552 328 V N 3.653 123.560 119.914 -0.012 0.000 2.498 328 V HA 0.342 4.462 4.120 0.000 0.000 0.279 328 V C -2.252 173.793 176.094 -0.083 0.000 1.048 328 V CA -2.137 60.113 62.300 -0.083 0.000 0.967 328 V CB 1.043 32.827 31.823 -0.066 0.000 0.988 328 V HN 0.243 nan 8.190 nan 0.000 0.473 329 P HA 0.161 nan 4.420 nan 0.000 0.264 329 P C -0.551 176.798 177.300 0.081 0.000 1.193 329 P CA 0.465 63.492 63.100 -0.123 0.000 0.763 329 P CB 0.315 31.606 31.700 -0.681 0.000 0.810 330 M N 3.017 122.765 119.600 0.246 0.000 2.535 330 M HA 0.475 4.955 4.480 0.000 0.000 0.314 330 M C -0.871 175.484 176.300 0.091 0.000 1.153 330 M CA -0.864 54.509 55.300 0.121 0.000 0.924 330 M CB 2.132 34.765 32.600 0.055 0.000 1.710 330 M HN 0.082 nan 8.290 nan 0.000 0.451 331 L N 2.655 123.823 121.223 -0.092 0.000 2.415 331 L HA 0.526 4.866 4.340 0.000 0.000 0.268 331 L C -2.106 174.629 176.870 -0.225 0.000 0.984 331 L CA 0.073 54.815 54.840 -0.164 0.000 0.853 331 L CB 0.884 42.830 42.059 -0.187 0.000 1.215 331 L HN 0.626 nan 8.230 nan 0.000 0.419 332 W N 4.522 125.797 121.300 -0.042 0.000 2.338 332 W HA 0.586 5.246 4.660 0.000 0.000 0.307 332 W C 0.410 176.839 176.519 -0.151 0.000 1.167 332 W CA -0.157 57.165 57.345 -0.038 0.000 1.208 332 W CB 1.096 30.577 29.460 0.035 0.000 1.228 332 W HN 0.395 nan 8.180 nan 0.000 0.499 333 E N 3.864 124.105 120.200 0.068 0.000 2.317 333 E HA 0.421 4.771 4.350 0.000 0.000 0.270 333 E C -1.156 175.469 176.600 0.042 0.000 0.885 333 E CA -0.683 55.692 56.400 -0.042 0.000 0.760 333 E CB 2.246 31.832 29.700 -0.190 0.000 1.227 333 E HN 0.681 nan 8.360 nan 0.000 0.434 334 Q N 1.199 121.022 119.800 0.038 0.000 2.578 334 Q HA 0.620 4.960 4.340 0.000 0.000 0.284 334 Q C -0.918 175.141 176.000 0.098 0.000 0.960 334 Q CA -1.139 54.719 55.803 0.090 0.000 0.809 334 Q CB 0.794 29.580 28.738 0.079 0.000 1.462 334 Q HN 0.478 nan 8.270 nan 0.000 0.392 335 G N 0.930 109.822 108.800 0.153 0.000 2.420 335 G HA2 0.407 4.367 3.960 0.000 0.000 0.284 335 G HA3 0.407 4.367 3.960 0.000 0.000 0.284 335 G C 0.366 175.201 174.900 -0.109 0.000 1.177 335 G CA -0.860 44.300 45.100 0.099 0.000 0.841 335 G HN 0.642 nan 8.290 nan 0.000 0.527 336 L N 0.538 121.554 121.223 -0.344 0.000 2.131 336 L HA -0.019 4.321 4.340 0.000 0.000 0.210 336 L C 1.148 177.700 176.870 -0.529 0.000 1.092 336 L CA 0.841 55.348 54.840 -0.556 0.000 0.759 336 L CB 0.015 41.513 42.059 -0.936 0.000 0.903 336 L HN 0.556 nan 8.230 nan 0.000 0.435 337 W N 0.150 121.376 121.300 -0.123 0.000 2.410 337 W HA 0.197 4.857 4.660 0.000 0.000 0.400 337 W C 0.063 176.515 176.519 -0.111 0.000 0.777 337 W CA -0.994 56.270 57.345 -0.134 0.000 2.632 337 W CB -0.143 29.227 29.460 -0.151 0.000 1.504 337 W HN -0.048 nan 8.180 nan 0.000 0.757 338 D N 2.388 122.851 120.400 0.104 0.000 2.342 338 D HA -0.049 4.591 4.640 0.000 0.000 0.260 338 D C 1.486 177.822 176.300 0.059 0.000 1.278 338 D CA 0.530 54.611 54.000 0.135 0.000 0.910 338 D CB 1.052 41.958 40.800 0.177 0.000 1.079 338 D HN 0.147 nan 8.370 nan 0.000 0.496 339 Q N 2.757 122.533 119.800 -0.040 0.000 2.365 339 Q HA 0.004 4.344 4.340 0.000 0.000 0.203 339 Q C 0.118 176.109 176.000 -0.015 0.000 0.929 339 Q CA 0.693 56.391 55.803 -0.175 0.000 0.948 339 Q CB 0.302 28.692 28.738 -0.580 0.000 1.043 339 Q HN 0.592 nan 8.270 nan 0.000 0.505 340 E N 0.016 120.199 120.200 -0.028 0.000 2.441 340 E HA 0.131 4.481 4.350 0.000 0.000 0.207 340 E C -0.323 176.209 176.600 -0.114 0.000 0.803 340 E CA 0.095 56.412 56.400 -0.139 0.000 1.240 340 E CB 0.757 30.141 29.700 -0.528 0.000 1.233 340 E HN 0.252 nan 8.360 nan 0.000 0.590 341 D N 0.820 121.216 120.400 -0.008 0.000 2.656 341 D HA 0.113 4.753 4.640 0.000 0.000 0.303 341 D C 0.241 176.654 176.300 0.188 0.000 1.199 341 D CA -0.003 54.059 54.000 0.103 0.000 0.797 341 D CB 1.191 42.089 40.800 0.163 0.000 1.170 341 D HN 0.021 nan 8.370 nan 0.000 0.509 342 M N 0.227 119.941 119.600 0.190 0.000 2.419 342 M HA 0.022 4.502 4.480 0.000 0.000 0.264 342 M C 1.546 177.973 176.300 0.212 0.000 1.082 342 M CA 1.129 56.538 55.300 0.182 0.000 1.119 342 M CB 0.115 32.832 32.600 0.196 0.000 1.398 342 M HN 0.404 nan 8.290 nan 0.000 0.453 343 W N 0.243 121.555 121.300 0.020 0.000 2.480 343 W HA 0.067 4.727 4.660 0.000 0.000 0.299 343 W C 1.705 178.340 176.519 0.193 0.000 1.187 343 W CA 1.515 58.903 57.345 0.072 0.000 1.347 343 W CB -0.913 28.442 29.460 -0.175 0.000 1.121 343 W HN 0.305 nan 8.180 nan 0.000 0.533 344 G N 1.555 110.579 108.800 0.374 0.000 2.863 344 G HA2 -0.416 3.544 3.960 0.000 0.000 0.217 344 G HA3 -0.416 3.544 3.960 0.000 0.000 0.217 344 G C 1.669 176.687 174.900 0.196 0.000 1.315 344 G CA 2.720 48.004 45.100 0.306 0.000 0.796 344 G HN 0.379 nan 8.290 nan 0.000 0.669 345 A N 0.203 123.151 122.820 0.213 0.000 1.892 345 A HA -0.055 4.265 4.320 0.000 0.000 0.218 345 A C 2.510 180.094 177.584 -0.000 0.000 1.188 345 A CA 1.909 54.071 52.037 0.208 0.000 0.631 345 A CB -0.491 18.664 19.000 0.258 0.000 0.822 345 A HN 0.583 nan 8.150 nan 0.000 0.447 346 I N -1.665 118.886 120.570 -0.031 0.000 2.315 346 I HA -0.237 3.933 4.170 0.000 0.000 0.248 346 I C 2.281 178.308 176.117 -0.148 0.000 1.117 346 I CA 1.720 62.972 61.300 -0.081 0.000 1.404 346 I CB -0.128 37.780 38.000 -0.152 0.000 1.071 346 I HN 0.484 nan 8.210 nan 0.000 0.419 347 H N 0.337 119.259 119.070 -0.246 0.000 2.395 347 H HA 0.016 4.572 4.556 0.000 0.000 0.299 347 H C 2.254 177.455 175.328 -0.213 0.000 1.070 347 H CA 1.485 57.355 56.048 -0.296 0.000 1.356 347 H CB -0.172 29.252 29.762 -0.564 0.000 1.401 347 H HN 0.429 nan 8.280 nan 0.000 0.524 348 A N 0.354 123.065 122.820 -0.183 0.000 1.898 348 A HA -0.193 4.127 4.320 0.000 0.000 0.216 348 A C 2.130 179.347 177.584 -0.611 0.000 1.181 348 A CA 1.445 53.228 52.037 -0.423 0.000 0.620 348 A CB -1.156 17.390 19.000 -0.756 0.000 0.819 348 A HN 0.687 nan 8.150 nan 0.000 0.442 349 W N 0.673 121.415 121.300 -0.930 0.000 2.355 349 W HA -0.243 4.417 4.660 0.000 0.000 0.309 349 W C 2.173 178.505 176.519 -0.312 0.000 1.206 349 W CA 2.229 59.134 57.345 -0.733 0.000 1.284 349 W CB -0.269 28.876 29.460 -0.525 0.000 1.145 349 W HN 0.389 nan 8.180 nan 0.000 0.502 350 Q N 0.805 120.400 119.800 -0.341 0.000 2.167 350 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 350 Q C 2.154 177.927 176.000 -0.377 0.000 0.970 350 Q CA 2.403 57.896 55.803 -0.517 0.000 0.855 350 Q CB -0.758 27.852 28.738 -0.212 0.000 0.911 350 Q HN 0.311 nan 8.270 nan 0.000 0.438 351 A N -0.244 122.427 122.820 -0.250 0.000 1.929 351 A HA -0.049 4.271 4.320 0.000 0.000 0.216 351 A C 2.002 179.489 177.584 -0.162 0.000 1.176 351 A CA 1.082 53.031 52.037 -0.146 0.000 0.628 351 A CB -0.517 18.443 19.000 -0.067 0.000 0.816 351 A HN 0.434 nan 8.150 nan 0.000 0.444 352 L N -0.796 120.295 121.223 -0.220 0.000 2.109 352 L HA -0.105 4.235 4.340 0.000 0.000 0.207 352 L C 2.576 179.326 176.870 -0.201 0.000 1.086 352 L CA 1.553 56.303 54.840 -0.149 0.000 0.760 352 L CB -0.317 41.696 42.059 -0.076 0.000 0.910 352 L HN 0.433 nan 8.230 nan 0.000 0.437 353 K N 0.235 120.400 120.400 -0.391 0.000 2.057 353 K HA -0.190 4.130 4.320 0.000 0.000 0.206 353 K C 1.557 178.014 176.600 -0.239 0.000 1.050 353 K CA 1.683 57.733 56.287 -0.395 0.000 0.935 353 K CB 0.062 32.118 32.500 -0.739 0.000 0.715 353 K HN 0.194 nan 8.250 nan 0.000 0.439 354 D N 0.324 120.590 120.400 -0.224 0.000 2.178 354 D HA -0.106 4.534 4.640 0.000 0.000 0.202 354 D C 1.289 177.541 176.300 -0.081 0.000 0.974 354 D CA 1.153 55.073 54.000 -0.133 0.000 0.841 354 D CB -0.030 40.703 40.800 -0.112 0.000 0.953 354 D HN 0.326 nan 8.370 nan 0.000 0.478 355 A N 0.272 123.048 122.820 -0.074 0.000 2.302 355 A HA -0.024 4.296 4.320 0.000 0.000 0.219 355 A C 0.368 177.937 177.584 -0.026 0.000 1.243 355 A CA 0.078 52.094 52.037 -0.035 0.000 0.856 355 A CB -0.134 18.854 19.000 -0.019 0.000 0.893 355 A HN 0.057 nan 8.150 nan 0.000 0.491 356 D N -0.235 120.140 120.400 -0.043 0.000 2.735 356 D HA -0.147 4.493 4.640 0.000 0.000 0.235 356 D C 0.013 176.313 176.300 -0.000 0.000 1.175 356 D CA 0.875 54.861 54.000 -0.023 0.000 0.683 356 D CB -1.136 39.658 40.800 -0.010 0.000 1.008 356 D HN 0.339 nan 8.370 nan 0.000 0.416 357 V N 2.045 121.959 119.914 -0.001 0.000 2.673 357 V HA -0.058 4.062 4.120 0.000 0.000 0.303 357 V C 0.925 177.048 176.094 0.049 0.000 1.046 357 V CA 0.412 62.732 62.300 0.032 0.000 1.126 357 V CB 0.991 32.844 31.823 0.051 0.000 0.934 357 V HN 0.114 nan 8.190 nan 0.000 0.487 358 K N 6.198 126.631 120.400 0.054 0.000 2.997 358 K HA 0.604 4.924 4.320 0.000 0.000 0.249 358 K C -0.221 176.421 176.600 0.069 0.000 1.284 358 K CA 0.367 56.689 56.287 0.058 0.000 1.245 358 K CB 0.233 32.762 32.500 0.047 0.000 1.670 358 K HN 0.804 nan 8.250 nan 0.000 0.385 359 A N 0.943 123.817 122.820 0.090 0.000 2.597 359 A HA 0.530 4.850 4.320 0.000 0.000 0.292 359 A C -2.948 174.728 177.584 0.154 0.000 1.057 359 A CA -1.281 50.816 52.037 0.100 0.000 0.674 359 A CB 0.924 19.966 19.000 0.070 0.000 1.278 359 A HN 0.045 nan 8.150 nan 0.000 0.416 360 P HA 0.256 nan 4.420 nan 0.000 0.264 360 P C -0.744 176.735 177.300 0.297 0.000 1.183 360 P CA 0.633 63.904 63.100 0.285 0.000 0.763 360 P CB 0.254 32.214 31.700 0.433 0.000 0.807 361 N N 1.177 120.067 118.700 0.317 0.000 2.701 361 N HA 0.214 4.954 4.740 0.000 0.000 0.258 361 N C -1.650 174.184 175.510 0.539 0.000 1.262 361 N CA -0.268 53.040 53.050 0.430 0.000 0.780 361 N CB 0.692 39.375 38.487 0.326 0.000 1.380 361 N HN 0.069 nan 8.380 nan 0.000 0.548 362 T N 2.198 116.989 114.554 0.395 0.000 2.856 362 T HA 0.496 4.846 4.350 0.000 0.000 0.283 362 T C -0.833 173.856 174.700 -0.018 0.000 1.008 362 T CA -0.437 61.785 62.100 0.204 0.000 0.997 362 T CB 1.287 70.131 68.868 -0.040 0.000 0.992 362 T HN 0.351 nan 8.240 nan 0.000 0.454 363 L N 4.054 124.989 121.223 -0.480 0.000 2.309 363 L HA 0.776 5.116 4.340 0.000 0.000 0.282 363 L C -1.182 175.381 176.870 -0.512 0.000 1.036 363 L CA -0.364 54.030 54.840 -0.744 0.000 0.806 363 L CB 1.200 42.302 42.059 -1.595 0.000 1.220 363 L HN 0.431 nan 8.230 nan 0.000 0.429 364 V N 6.301 125.988 119.914 -0.378 0.000 2.531 364 V HA 0.560 4.680 4.120 0.000 0.000 0.301 364 V C -0.292 175.614 176.094 -0.313 0.000 1.034 364 V CA -0.462 61.632 62.300 -0.345 0.000 0.865 364 V CB 1.679 33.292 31.823 -0.350 0.000 0.995 364 V HN 0.789 nan 8.190 nan 0.000 0.424 365 M N 3.818 123.214 119.600 -0.341 0.000 2.213 365 M HA 0.647 5.127 4.480 0.000 0.000 0.286 365 M C 0.149 176.071 176.300 -0.630 0.000 1.008 365 M CA -0.218 54.834 55.300 -0.413 0.000 0.937 365 M CB 2.284 34.625 32.600 -0.432 0.000 1.600 365 M HN 0.779 nan 8.290 nan 0.000 0.450 366 G N 2.090 110.153 108.800 -1.227 0.000 2.735 366 G HA2 0.782 4.742 3.960 0.000 0.000 0.301 366 G HA3 0.782 4.742 3.960 0.000 0.000 0.301 366 G C -2.870 170.976 174.900 -1.756 0.000 1.279 366 G CA -1.330 42.537 45.100 -2.055 0.000 1.019 366 G HN 0.414 nan 8.290 nan 0.000 0.497 367 P HA 0.205 nan 4.420 nan 0.000 0.214 367 P C -1.041 175.893 177.300 -0.610 0.000 1.826 367 P CA -0.137 62.243 63.100 -1.201 0.000 0.977 367 P CB -0.102 30.366 31.700 -2.054 0.000 1.930 368 W N 2.054 123.291 121.300 -0.105 0.000 2.902 368 W HA 0.433 5.093 4.660 0.000 0.000 0.346 368 W C 0.613 177.196 176.519 0.107 0.000 1.139 368 W CA -0.812 56.542 57.345 0.014 0.000 1.139 368 W CB 0.803 30.240 29.460 -0.038 0.000 1.439 368 W HN 0.041 nan 8.180 nan 0.000 0.558 369 R N -0.287 120.420 120.500 0.345 0.000 2.541 369 R HA 0.366 4.706 4.340 0.000 0.000 0.254 369 R C -0.190 176.247 176.300 0.228 0.000 1.130 369 R CA -0.790 55.441 56.100 0.217 0.000 1.152 369 R CB -0.352 30.012 30.300 0.107 0.000 1.222 369 R HN 0.367 nan 8.270 nan 0.000 0.579 370 H N 0.200 119.329 119.070 0.099 0.000 3.157 370 H HA 0.026 4.582 4.556 0.000 0.000 0.299 370 H C -0.266 175.152 175.328 0.151 0.000 0.961 370 H CA 1.658 57.780 56.048 0.124 0.000 1.428 370 H CB 0.021 29.852 29.762 0.116 0.000 1.459 370 H HN 0.713 nan 8.280 nan 0.000 0.566 371 S N 1.809 117.322 115.700 -0.312 0.000 3.261 371 S HA -0.228 4.242 4.470 0.000 0.000 0.287 371 S C 1.801 176.403 174.600 0.003 0.000 1.281 371 S CA 0.893 58.974 58.200 -0.198 0.000 1.053 371 S CB -1.662 61.447 63.200 -0.151 0.000 1.251 371 S HN 1.017 nan 8.310 nan 0.000 0.659 372 G N 0.360 109.176 108.800 0.028 0.000 2.509 372 G HA2 -0.018 3.942 3.960 0.000 0.000 0.218 372 G HA3 -0.018 3.942 3.960 0.000 0.000 0.218 372 G C 1.199 175.854 174.900 -0.407 0.000 1.124 372 G CA 0.877 45.992 45.100 0.026 0.000 0.776 372 G HN 0.650 nan 8.290 nan 0.000 0.547 373 V N 1.147 120.642 119.914 -0.698 0.000 2.568 373 V HA -0.105 4.015 4.120 0.000 0.000 0.253 373 V C 1.677 177.449 176.094 -0.537 0.000 1.072 373 V CA 1.691 63.339 62.300 -1.087 0.000 1.084 373 V CB -0.283 31.019 31.823 -0.869 0.000 0.676 373 V HN 0.357 nan 8.190 nan 0.000 0.469 374 N N -1.216 117.229 118.700 -0.425 0.000 2.314 374 N HA 0.133 4.873 4.740 0.000 0.000 0.200 374 N C -0.295 174.723 175.510 -0.821 0.000 1.135 374 N CA 0.282 53.010 53.050 -0.537 0.000 0.835 374 N CB 0.316 38.446 38.487 -0.595 0.000 0.989 374 N HN 0.620 nan 8.380 nan 0.000 0.478 375 Y N -0.674 119.559 120.300 -0.111 0.000 3.326 375 Y HA 0.268 4.818 4.550 0.000 0.000 0.269 375 Y C 0.417 176.294 175.900 -0.038 0.000 2.118 375 Y CA -1.126 56.942 58.100 -0.053 0.000 0.942 375 Y CB 0.209 38.648 38.460 -0.035 0.000 1.585 375 Y HN -0.220 nan 8.280 nan 0.000 0.542 376 N N 0.538 119.357 118.700 0.199 0.000 2.426 376 N HA 0.241 4.982 4.740 0.000 0.000 0.275 376 N C -0.198 175.414 175.510 0.170 0.000 1.019 376 N CA 0.155 53.290 53.050 0.141 0.000 0.941 376 N CB 1.561 40.115 38.487 0.113 0.000 1.123 376 N HN 0.861 nan 8.380 nan 0.000 0.486 377 G N 1.611 110.541 108.800 0.217 0.000 3.936 377 G HA2 0.054 4.014 3.960 0.000 0.000 0.296 377 G HA3 0.054 4.014 3.960 0.000 0.000 0.296 377 G C 0.752 175.887 174.900 0.391 0.000 1.121 377 G CA -0.271 45.047 45.100 0.363 0.000 0.899 377 G HN 0.549 nan 8.290 nan 0.000 0.542 378 S N 0.055 115.926 115.700 0.286 0.000 2.406 378 S HA 0.039 4.509 4.470 0.000 0.000 0.228 378 S C 1.530 176.252 174.600 0.203 0.000 1.020 378 S CA 1.217 59.561 58.200 0.239 0.000 0.965 378 S CB 0.114 63.392 63.200 0.129 0.000 0.798 378 S HN 0.715 nan 8.310 nan 0.000 0.488 379 T N -1.114 113.544 114.554 0.173 0.000 2.812 379 T HA 0.726 5.076 4.350 0.000 0.000 0.294 379 T C -1.592 173.177 174.700 0.115 0.000 1.159 379 T CA -0.831 61.225 62.100 -0.073 0.000 1.008 379 T CB 1.828 70.634 68.868 -0.104 0.000 1.289 379 T HN -0.027 nan 8.240 nan 0.000 0.514 380 L N 0.810 121.989 121.223 -0.073 0.000 2.737 380 L HA 0.606 4.946 4.340 0.000 0.000 0.261 380 L C 0.582 177.351 176.870 -0.167 0.000 0.949 380 L CA 1.421 56.259 54.840 -0.004 0.000 0.952 380 L CB 0.860 43.015 42.059 0.159 0.000 1.337 380 L HN 1.575 nan 8.230 nan 0.000 0.430 381 G N 5.752 114.479 108.800 -0.122 0.000 2.611 381 G HA2 -0.274 3.687 3.960 0.000 0.000 0.301 381 G HA3 -0.274 3.687 3.960 0.000 0.000 0.301 381 G C -1.671 173.138 174.900 -0.152 0.000 1.233 381 G CA 0.298 45.322 45.100 -0.127 0.000 0.993 381 G HN 0.626 nan 8.290 nan 0.000 0.553 382 P HA 0.265 nan 4.420 nan 0.000 0.255 382 P C 0.824 177.938 177.300 -0.311 0.000 1.248 382 P CA 0.228 63.205 63.100 -0.206 0.000 0.807 382 P CB 0.052 31.644 31.700 -0.180 0.000 1.150 383 L N 0.529 121.513 121.223 -0.400 0.000 2.417 383 L HA 0.251 4.591 4.340 0.000 0.000 0.268 383 L C 0.594 177.021 176.870 -0.738 0.000 1.158 383 L CA -0.052 54.459 54.840 -0.549 0.000 0.819 383 L CB 0.339 42.036 42.059 -0.604 0.000 1.112 383 L HN -0.117 nan 8.230 nan 0.000 0.458 384 E N 1.759 121.539 120.200 -0.699 0.000 2.210 384 E HA 0.518 4.868 4.350 0.000 0.000 0.266 384 E C -1.331 174.912 176.600 -0.596 0.000 0.883 384 E CA -0.551 55.491 56.400 -0.595 0.000 0.761 384 E CB 2.021 31.562 29.700 -0.265 0.000 1.156 384 E HN 0.199 nan 8.360 nan 0.000 0.412 385 F N 0.427 120.378 119.950 0.002 0.000 2.525 385 F HA 0.298 4.825 4.527 0.000 0.000 0.346 385 F C 0.893 176.734 175.800 0.068 0.000 1.072 385 F CA -1.071 56.944 58.000 0.025 0.000 1.033 385 F CB 0.685 39.604 39.000 -0.136 0.000 1.324 385 F HN 0.207 nan 8.300 nan 0.000 0.491 386 E N 1.658 122.069 120.200 0.351 0.000 1.856 386 E HA 0.410 4.760 4.350 0.000 0.000 0.263 386 E C 0.505 177.252 176.600 0.243 0.000 1.137 386 E CA 0.134 56.683 56.400 0.248 0.000 1.007 386 E CB -0.061 29.779 29.700 0.234 0.000 1.117 386 E HN 0.772 nan 8.360 nan 0.000 0.438 387 G N 3.031 111.951 108.800 0.200 0.000 2.760 387 G HA2 -0.253 3.707 3.960 0.000 0.000 0.246 387 G HA3 -0.253 3.707 3.960 0.000 0.000 0.246 387 G C -0.431 174.607 174.900 0.229 0.000 1.359 387 G CA -0.573 44.644 45.100 0.195 0.000 0.861 387 G HN 0.471 nan 8.290 nan 0.000 0.541 388 D N 0.787 121.323 120.400 0.227 0.000 2.455 388 D HA 0.359 4.999 4.640 0.000 0.000 0.234 388 D C 2.175 178.681 176.300 0.344 0.000 1.224 388 D CA 0.864 55.017 54.000 0.255 0.000 0.999 388 D CB -0.044 40.880 40.800 0.205 0.000 1.072 388 D HN 0.790 nan 8.370 nan 0.000 0.514 389 T N 0.528 115.312 114.554 0.384 0.000 2.849 389 T HA -0.172 4.178 4.350 0.000 0.000 0.270 389 T C 1.817 176.963 174.700 0.743 0.000 1.066 389 T CA 1.019 63.452 62.100 0.555 0.000 1.130 389 T CB -0.084 68.897 68.868 0.188 0.000 0.864 389 T HN 0.244 nan 8.240 nan 0.000 0.481 390 A N 1.245 124.386 122.820 0.535 0.000 1.898 390 A HA -0.043 4.277 4.320 0.000 0.000 0.216 390 A C 2.216 179.925 177.584 0.208 0.000 1.181 390 A CA 1.843 53.980 52.037 0.167 0.000 0.620 390 A CB -1.169 17.703 19.000 -0.213 0.000 0.819 390 A HN 0.724 nan 8.150 nan 0.000 0.442 391 H N -0.233 118.912 119.070 0.125 0.000 2.357 391 H HA -0.087 4.469 4.556 0.000 0.000 0.301 391 H C 2.123 177.494 175.328 0.072 0.000 1.082 391 H CA 2.140 58.224 56.048 0.060 0.000 1.342 391 H CB -0.225 29.564 29.762 0.045 0.000 1.389 391 H HN 0.579 nan 8.280 nan 0.000 0.511 392 Q N -0.829 119.039 119.800 0.114 0.000 2.045 392 Q HA -0.273 4.067 4.340 0.000 0.000 0.206 392 Q C 2.098 178.046 176.000 -0.087 0.000 0.991 392 Q CA 2.110 57.930 55.803 0.029 0.000 0.851 392 Q CB -0.516 28.373 28.738 0.252 0.000 0.911 392 Q HN 0.657 nan 8.270 nan 0.000 0.418 393 Y N 1.278 121.522 120.300 -0.093 0.000 2.081 393 Y HA -0.307 4.243 4.550 0.000 0.000 0.280 393 Y C 2.249 178.068 175.900 -0.134 0.000 1.163 393 Y CA 1.745 59.733 58.100 -0.187 0.000 1.135 393 Y CB -0.022 38.444 38.460 0.010 0.000 0.970 393 Y HN -0.042 nan 8.280 nan 0.000 0.498 394 R N -0.103 120.204 120.500 -0.322 0.000 2.103 394 R HA -0.219 4.121 4.340 0.000 0.000 0.242 394 R C 2.550 178.547 176.300 -0.505 0.000 1.142 394 R CA 1.939 57.795 56.100 -0.407 0.000 0.960 394 R CB -0.448 29.723 30.300 -0.214 0.000 0.858 394 R HN 0.403 nan 8.270 nan 0.000 0.439 395 R N 0.470 120.670 120.500 -0.500 0.000 2.075 395 R HA -0.087 4.253 4.340 0.000 0.000 0.226 395 R C 0.862 176.973 176.300 -0.314 0.000 1.114 395 R CA 1.561 57.389 56.100 -0.453 0.000 0.972 395 R CB 0.199 30.176 30.300 -0.537 0.000 0.869 395 R HN 0.124 nan 8.270 nan 0.000 0.437 396 D N -0.753 119.481 120.400 -0.277 0.000 2.346 396 D HA 0.023 4.663 4.640 0.000 0.000 0.206 396 D C 1.390 177.601 176.300 -0.148 0.000 1.001 396 D CA 0.501 54.393 54.000 -0.180 0.000 0.871 396 D CB 0.895 41.608 40.800 -0.145 0.000 0.943 396 D HN 0.099 nan 8.370 nan 0.000 0.518 397 V N -0.053 119.720 119.914 -0.235 0.000 3.054 397 V HA 0.007 4.127 4.120 0.000 0.000 0.227 397 V C 1.716 177.738 176.094 -0.120 0.000 1.252 397 V CA -0.133 62.066 62.300 -0.168 0.000 1.279 397 V CB -0.085 31.620 31.823 -0.196 0.000 1.118 397 V HN -0.040 nan 8.190 nan 0.000 0.504 398 F N 2.431 121.983 119.950 -0.663 0.000 2.043 398 F HA -0.200 4.327 4.527 0.000 0.000 0.297 398 F C 2.599 178.270 175.800 -0.215 0.000 1.121 398 F CA 2.623 60.311 58.000 -0.520 0.000 1.199 398 F CB -0.611 37.878 39.000 -0.851 0.000 0.968 398 F HN 0.100 nan 8.300 nan 0.000 0.478 399 R N 0.687 121.019 120.500 -0.280 0.000 2.082 399 R HA -0.131 4.209 4.340 0.000 0.000 0.234 399 R C -0.800 175.494 176.300 -0.009 0.000 1.136 399 R CA 2.141 58.005 56.100 -0.393 0.000 0.935 399 R CB -1.906 28.027 30.300 -0.611 0.000 0.842 399 R HN 0.194 nan 8.270 nan 0.000 0.430 400 P HA -0.109 nan 4.420 nan 0.000 0.215 400 P C 1.064 178.480 177.300 0.193 0.000 1.153 400 P CA 1.207 64.353 63.100 0.076 0.000 0.853 400 P CB -0.236 31.488 31.700 0.038 0.000 0.788 401 F N -1.175 118.874 119.950 0.166 0.000 2.102 401 F HA -0.214 4.313 4.527 0.000 0.000 0.298 401 F C 1.975 178.052 175.800 0.461 0.000 1.105 401 F CA 1.402 59.576 58.000 0.290 0.000 1.239 401 F CB -0.493 38.708 39.000 0.335 0.000 0.991 401 F HN -0.228 nan 8.300 nan 0.000 0.474 402 F N 1.172 121.287 119.950 0.274 0.000 2.113 402 F HA -0.172 4.355 4.527 0.000 0.000 0.297 402 F C 2.311 178.220 175.800 0.183 0.000 1.103 402 F CA 1.591 59.738 58.000 0.244 0.000 1.248 402 F CB -1.094 38.126 39.000 0.367 0.000 0.999 402 F HN -0.039 nan 8.300 nan 0.000 0.475 403 D N -0.090 120.509 120.400 0.332 0.000 2.182 403 D HA -0.216 4.424 4.640 0.000 0.000 0.201 403 D C 2.166 178.445 176.300 -0.035 0.000 0.986 403 D CA 1.239 55.337 54.000 0.163 0.000 0.847 403 D CB -0.415 40.452 40.800 0.111 0.000 0.942 403 D HN 0.426 nan 8.370 nan 0.000 0.467 404 E N -0.708 119.394 120.200 -0.163 0.000 2.118 404 E HA -0.208 4.142 4.350 0.000 0.000 0.195 404 E C 1.278 177.544 176.600 -0.556 0.000 0.992 404 E CA 1.055 57.194 56.400 -0.435 0.000 0.804 404 E CB -0.032 29.236 29.700 -0.720 0.000 0.741 404 E HN 0.436 nan 8.360 nan 0.000 0.458 405 Y N -0.868 119.318 120.300 -0.190 0.000 2.497 405 Y HA 0.195 4.745 4.550 0.000 0.000 0.265 405 Y C 1.677 177.475 175.900 -0.170 0.000 1.111 405 Y CA 0.025 58.001 58.100 -0.207 0.000 1.288 405 Y CB 0.564 38.838 38.460 -0.311 0.000 1.082 405 Y HN 0.004 nan 8.280 nan 0.000 0.536 406 L N -0.663 120.548 121.223 -0.020 0.000 2.609 406 L HA 0.180 4.520 4.340 0.000 0.000 0.230 406 L C 0.123 176.930 176.870 -0.106 0.000 1.087 406 L CA 0.473 55.279 54.840 -0.056 0.000 0.874 406 L CB 0.355 42.413 42.059 -0.001 0.000 1.114 406 L HN -0.143 nan 8.230 nan 0.000 0.488 407 K N 1.189 121.535 120.400 -0.090 0.000 2.540 407 K HA 0.319 4.639 4.320 0.000 0.000 0.218 407 K C -2.489 174.055 176.600 -0.093 0.000 1.017 407 K CA -1.805 54.419 56.287 -0.105 0.000 1.029 407 K CB 1.342 33.788 32.500 -0.091 0.000 1.348 407 K HN -0.231 nan 8.250 nan 0.000 0.508 408 P HA -0.106 nan 4.420 nan 0.000 0.260 408 P C 0.764 178.020 177.300 -0.073 0.000 1.172 408 P CA 1.228 64.279 63.100 -0.081 0.000 0.760 408 P CB 0.624 32.282 31.700 -0.069 0.000 0.773 409 G N 1.606 110.362 108.800 -0.073 0.000 2.195 409 G HA2 -0.206 3.754 3.960 0.000 0.000 0.224 409 G HA3 -0.206 3.754 3.960 0.000 0.000 0.224 409 G C 0.404 175.266 174.900 -0.063 0.000 0.990 409 G CA -0.144 44.920 45.100 -0.060 0.000 0.639 409 G HN 0.559 nan 8.290 nan 0.000 0.514 410 S N 0.739 116.391 115.700 -0.079 0.000 2.593 410 S HA 0.646 5.116 4.470 0.000 0.000 0.269 410 S C 0.915 175.463 174.600 -0.087 0.000 1.334 410 S CA 0.196 58.351 58.200 -0.075 0.000 1.015 410 S CB 1.414 64.567 63.200 -0.077 0.000 0.912 410 S HN 1.595 nan 8.310 nan 0.000 0.541 411 A N 2.260 125.041 122.820 -0.066 0.000 2.498 411 A HA 0.397 4.718 4.320 0.000 0.000 0.239 411 A C 0.525 178.051 177.584 -0.098 0.000 1.068 411 A CA -0.244 51.758 52.037 -0.059 0.000 0.766 411 A CB -0.012 18.969 19.000 -0.032 0.000 1.003 411 A HN 0.657 nan 8.150 nan 0.000 0.497 412 S N -0.257 115.382 115.700 -0.101 0.000 2.584 412 S HA 0.488 4.958 4.470 0.000 0.000 0.273 412 S C 0.120 174.612 174.600 -0.179 0.000 1.311 412 S CA -0.184 57.901 58.200 -0.192 0.000 1.034 412 S CB 1.060 64.147 63.200 -0.188 0.000 0.939 412 S HN 1.332 nan 8.310 nan 0.000 0.513 413 V N 1.131 120.904 119.914 -0.234 0.000 2.680 413 V HA 0.589 4.709 4.120 0.000 0.000 0.309 413 V C -0.897 175.058 176.094 -0.232 0.000 1.052 413 V CA -0.701 61.541 62.300 -0.095 0.000 0.908 413 V CB 1.600 33.476 31.823 0.088 0.000 1.001 413 V HN 0.906 nan 8.190 nan 0.000 0.431 414 H N 5.038 124.192 119.070 0.140 0.000 2.645 414 H HA 0.486 5.042 4.556 0.000 0.000 0.257 414 H C -0.599 174.827 175.328 0.163 0.000 1.269 414 H CA -0.298 55.840 56.048 0.151 0.000 1.409 414 H CB 1.372 31.197 29.762 0.104 0.000 1.434 414 H HN 0.586 nan 8.280 nan 0.000 0.505 415 L N 4.358 125.730 121.223 0.249 0.000 2.395 415 L HA 0.246 4.586 4.340 0.000 0.000 0.269 415 L C -1.400 175.592 176.870 0.203 0.000 1.133 415 L CA -1.617 53.342 54.840 0.199 0.000 0.812 415 L CB 0.534 42.647 42.059 0.090 0.000 1.125 415 L HN 0.337 nan 8.230 nan 0.000 0.452 416 P HA 0.139 nan 4.420 nan 0.000 0.297 416 P C -0.159 177.260 177.300 0.199 0.000 1.303 416 P CA -0.414 62.805 63.100 0.200 0.000 0.753 416 P CB 0.855 32.680 31.700 0.207 0.000 1.281 417 D N -1.027 119.529 120.400 0.260 0.000 2.117 417 D HA 0.072 4.712 4.640 0.000 0.000 0.197 417 D C 0.517 176.964 176.300 0.245 0.000 0.987 417 D CA 1.477 55.705 54.000 0.380 0.000 0.829 417 D CB -0.224 40.872 40.800 0.494 0.000 0.961 417 D HN 0.517 nan 8.370 nan 0.000 0.460 418 A N -0.646 122.209 122.820 0.059 0.000 2.574 418 A HA 0.635 4.955 4.320 0.000 0.000 0.297 418 A C -1.359 176.045 177.584 -0.300 0.000 1.062 418 A CA -0.604 51.270 52.037 -0.272 0.000 0.686 418 A CB 1.212 19.857 19.000 -0.592 0.000 1.285 418 A HN 0.027 nan 8.150 nan 0.000 0.403 419 I N 2.494 122.813 120.570 -0.418 0.000 2.411 419 I HA 0.474 4.644 4.170 0.000 0.000 0.284 419 I C -0.940 174.996 176.117 -0.303 0.000 1.012 419 I CA -0.135 60.867 61.300 -0.496 0.000 1.119 419 I CB 1.297 38.899 38.000 -0.664 0.000 1.261 419 I HN 0.479 nan 8.210 nan 0.000 0.448 420 I N 5.702 126.132 120.570 -0.233 0.000 2.582 420 I HA 0.288 4.458 4.170 0.000 0.000 0.292 420 I C -0.841 175.138 176.117 -0.229 0.000 1.066 420 I CA -0.953 60.201 61.300 -0.244 0.000 1.053 420 I CB 2.300 40.061 38.000 -0.398 0.000 1.241 420 I HN 0.411 nan 8.210 nan 0.000 0.421 421 Y N 5.952 125.832 120.300 -0.700 0.000 2.346 421 Y HA 0.152 4.702 4.550 0.000 0.000 0.330 421 Y C 0.383 175.919 175.900 -0.606 0.000 1.178 421 Y CA 0.171 57.652 58.100 -1.032 0.000 1.331 421 Y CB 0.666 38.165 38.460 -1.602 0.000 1.253 421 Y HN 0.507 nan 8.280 nan 0.000 0.529 422 N N 3.512 121.683 118.700 -0.881 0.000 2.439 422 N HA 0.027 4.767 4.740 0.000 0.000 0.249 422 N C 0.352 175.587 175.510 -0.459 0.000 1.003 422 N CA 0.258 53.002 53.050 -0.511 0.000 0.942 422 N CB 1.249 39.493 38.487 -0.404 0.000 1.115 422 N HN 0.894 nan 8.380 nan 0.000 0.505 423 T N 0.011 114.485 114.554 -0.133 0.000 3.163 423 T HA 0.065 4.415 4.350 0.000 0.000 0.260 423 T C 1.394 176.160 174.700 0.110 0.000 1.156 423 T CA 0.635 62.822 62.100 0.144 0.000 1.072 423 T CB 0.181 69.178 68.868 0.215 0.000 0.937 423 T HN 0.464 nan 8.240 nan 0.000 0.528 424 G N 1.018 109.701 108.800 -0.195 0.000 2.763 424 G HA2 0.076 4.036 3.960 0.000 0.000 0.205 424 G HA3 0.076 4.036 3.960 0.000 0.000 0.205 424 G C 1.122 175.879 174.900 -0.237 0.000 1.137 424 G CA 0.016 44.888 45.100 -0.380 0.000 0.839 424 G HN 0.363 nan 8.290 nan 0.000 0.596 425 D N 0.576 120.828 120.400 -0.247 0.000 2.317 425 D HA 0.059 4.699 4.640 0.000 0.000 0.211 425 D C 0.504 176.683 176.300 -0.203 0.000 0.966 425 D CA 0.395 54.275 54.000 -0.200 0.000 0.876 425 D CB 0.129 40.812 40.800 -0.196 0.000 0.927 425 D HN 0.096 nan 8.370 nan 0.000 0.519 426 Q N -0.428 119.200 119.800 -0.287 0.000 2.459 426 Q HA -0.210 4.130 4.340 0.000 0.000 0.314 426 Q C -0.493 175.279 176.000 -0.381 0.000 1.432 426 Q CA 0.833 56.479 55.803 -0.262 0.000 0.823 426 Q CB -2.015 26.729 28.738 0.010 0.000 1.124 426 Q HN 0.598 nan 8.270 nan 0.000 0.392 427 K N -2.617 117.311 120.400 -0.787 0.000 2.642 427 K HA 0.596 4.916 4.320 0.000 0.000 0.290 427 K C -1.308 174.879 176.600 -0.689 0.000 1.006 427 K CA -1.024 54.962 56.287 -0.501 0.000 0.869 427 K CB 0.670 33.051 32.500 -0.198 0.000 1.499 427 K HN -0.027 nan 8.250 nan 0.000 0.403 428 W N 1.547 122.711 121.300 -0.227 0.000 2.272 428 W HA 0.307 4.967 4.660 0.000 0.000 0.318 428 W C -0.502 175.915 176.519 -0.169 0.000 1.255 428 W CA 0.347 57.592 57.345 -0.168 0.000 1.200 428 W CB 0.996 30.467 29.460 0.018 0.000 1.170 428 W HN 0.378 nan 8.180 nan 0.000 0.549 429 D N 2.230 122.594 120.400 -0.060 0.000 2.391 429 D HA 0.186 4.826 4.640 0.000 0.000 0.245 429 D C -1.291 174.761 176.300 -0.413 0.000 1.069 429 D CA -0.675 53.144 54.000 -0.302 0.000 0.831 429 D CB 1.137 41.544 40.800 -0.656 0.000 1.204 429 D HN 0.234 nan 8.370 nan 0.000 0.503 430 Y N 1.598 121.653 120.300 -0.408 0.000 2.385 430 Y HA 0.247 4.797 4.550 0.000 0.000 0.341 430 Y C -0.262 175.458 175.900 -0.300 0.000 0.965 430 Y CA -0.721 57.217 58.100 -0.270 0.000 1.180 430 Y CB 0.697 39.084 38.460 -0.122 0.000 1.139 430 Y HN 0.271 nan 8.280 nan 0.000 0.502 431 Y N 3.460 123.804 120.300 0.073 0.000 2.417 431 Y HA 0.267 4.817 4.550 0.000 0.000 0.336 431 Y C 1.443 177.445 175.900 0.168 0.000 0.961 431 Y CA -0.790 57.388 58.100 0.130 0.000 1.215 431 Y CB 1.029 39.583 38.460 0.157 0.000 1.120 431 Y HN 0.629 nan 8.280 nan 0.000 0.499 432 R N 1.278 121.963 120.500 0.309 0.000 2.113 432 R HA -0.121 4.219 4.340 0.000 0.000 0.244 432 R C -0.212 176.247 176.300 0.265 0.000 1.142 432 R CA 1.510 57.757 56.100 0.244 0.000 0.953 432 R CB 0.081 30.494 30.300 0.188 0.000 0.860 432 R HN 0.491 nan 8.270 nan 0.000 0.438 433 S N -1.374 114.497 115.700 0.286 0.000 2.532 433 S HA 0.411 4.881 4.470 0.000 0.000 0.299 433 S C -1.776 173.028 174.600 0.341 0.000 1.105 433 S CA -0.624 57.732 58.200 0.260 0.000 1.018 433 S CB 1.898 65.190 63.200 0.154 0.000 1.021 433 S HN 0.384 nan 8.310 nan 0.000 0.483 434 W N 4.380 125.767 121.300 0.146 0.000 3.372 434 W HA 0.527 5.187 4.660 0.000 0.000 0.315 434 W C -3.059 173.567 176.519 0.178 0.000 1.223 434 W CA -1.508 55.885 57.345 0.079 0.000 1.202 434 W CB 1.175 30.667 29.460 0.054 0.000 1.367 434 W HN 0.406 nan 8.180 nan 0.000 0.531 435 P HA 0.228 nan 4.420 nan 0.000 0.278 435 P C 0.310 177.290 177.300 -0.533 0.000 1.258 435 P CA -0.135 62.191 63.100 -1.289 0.000 0.811 435 P CB 1.569 32.452 31.700 -1.362 0.000 1.063 436 S N -0.680 114.746 115.700 -0.457 0.000 2.486 436 S HA 0.135 4.605 4.470 0.000 0.000 0.220 436 S C 0.671 175.151 174.600 -0.200 0.000 1.011 436 S CA 0.197 58.264 58.200 -0.222 0.000 0.921 436 S CB -0.708 62.405 63.200 -0.145 0.000 0.785 436 S HN 0.395 nan 8.310 nan 0.000 0.517 437 V N -0.189 119.568 119.914 -0.262 0.000 2.735 437 V HA 0.917 5.037 4.120 0.000 0.000 0.310 437 V C -0.256 175.708 176.094 -0.216 0.000 1.061 437 V CA -0.876 61.310 62.300 -0.190 0.000 0.913 437 V CB 0.427 32.163 31.823 -0.145 0.000 1.005 437 V HN 0.898 nan 8.190 nan 0.000 0.428 438 C N 1.390 120.601 119.300 -0.149 0.000 3.249 438 C HA 0.542 5.002 4.460 0.000 0.000 0.350 438 C C 1.006 175.953 174.990 -0.071 0.000 1.431 438 C CA -0.101 58.839 59.018 -0.130 0.000 1.209 438 C CB 1.146 28.792 27.740 -0.157 0.000 1.546 438 C HN 0.969 nan 8.230 nan 0.000 0.450 439 E N 1.138 121.313 120.200 -0.041 0.000 2.153 439 E HA 0.020 4.370 4.350 0.000 0.000 0.194 439 E C 0.741 177.337 176.600 -0.006 0.000 0.988 439 E CA 1.833 58.232 56.400 -0.001 0.000 0.811 439 E CB 0.075 29.805 29.700 0.049 0.000 0.746 439 E HN 0.875 nan 8.360 nan 0.000 0.466 440 S N -1.330 114.358 115.700 -0.021 0.000 2.547 440 S HA 0.281 4.751 4.470 0.000 0.000 0.270 440 S C -0.491 174.089 174.600 -0.034 0.000 1.150 440 S CA -0.812 57.376 58.200 -0.020 0.000 0.850 440 S CB 1.228 64.424 63.200 -0.006 0.000 1.118 440 S HN 0.293 nan 8.310 nan 0.000 0.461 441 N N -0.588 118.094 118.700 -0.030 0.000 2.740 441 N HA -0.154 4.586 4.740 0.000 0.000 0.248 441 N C -0.679 174.802 175.510 -0.049 0.000 1.062 441 N CA 0.712 53.741 53.050 -0.035 0.000 0.704 441 N CB -1.700 36.767 38.487 -0.034 0.000 0.968 441 N HN 0.692 nan 8.380 nan 0.000 0.547 442 C N -1.636 117.631 119.300 -0.054 0.000 2.913 442 C HA 0.345 4.805 4.460 0.000 0.000 0.322 442 C C 2.228 177.186 174.990 -0.053 0.000 1.292 442 C CA -0.509 58.467 59.018 -0.069 0.000 1.649 442 C CB 1.628 29.306 27.740 -0.102 0.000 2.139 442 C HN 0.433 nan 8.230 nan 0.000 0.475 443 T N 0.749 115.270 114.554 -0.054 0.000 2.759 443 T HA 0.076 4.426 4.350 0.000 0.000 0.269 443 T C 0.735 175.411 174.700 -0.040 0.000 1.042 443 T CA 1.786 63.863 62.100 -0.038 0.000 1.140 443 T CB -0.183 68.666 68.868 -0.032 0.000 0.864 443 T HN 0.947 nan 8.240 nan 0.000 0.455 444 G N -1.004 107.763 108.800 -0.055 0.000 2.766 444 G HA2 0.622 4.582 3.960 0.000 0.000 0.288 444 G HA3 0.622 4.582 3.960 0.000 0.000 0.288 444 G C -0.595 174.271 174.900 -0.056 0.000 1.408 444 G CA -0.317 44.753 45.100 -0.049 0.000 0.852 444 G HN 0.362 nan 8.290 nan 0.000 0.487 445 G N -1.414 107.360 108.800 -0.043 0.000 2.601 445 G HA2 0.561 4.521 3.960 0.000 0.000 0.317 445 G HA3 0.561 4.521 3.960 0.000 0.000 0.317 445 G C -1.064 173.811 174.900 -0.041 0.000 1.246 445 G CA -0.651 44.426 45.100 -0.038 0.000 1.012 445 G HN 0.463 nan 8.290 nan 0.000 0.494 446 L N 0.107 121.311 121.223 -0.033 0.000 2.395 446 L HA 0.419 4.760 4.340 0.000 0.000 0.269 446 L C 0.789 177.651 176.870 -0.013 0.000 1.133 446 L CA -0.111 54.710 54.840 -0.032 0.000 0.812 446 L CB 1.452 43.489 42.059 -0.036 0.000 1.125 446 L HN 0.352 nan 8.230 nan 0.000 0.452 447 T N 4.287 118.840 114.554 -0.001 0.000 2.753 447 T HA 0.398 4.748 4.350 0.000 0.000 0.297 447 T C -2.470 172.248 174.700 0.030 0.000 0.981 447 T CA -1.201 60.920 62.100 0.034 0.000 0.956 447 T CB 1.121 70.014 68.868 0.041 0.000 0.936 447 T HN 0.292 nan 8.240 nan 0.000 0.463 448 P HA 0.250 nan 4.420 nan 0.000 0.276 448 P C -0.790 176.271 177.300 -0.399 0.000 1.235 448 P CA -0.733 62.162 63.100 -0.342 0.000 0.772 448 P CB 0.481 31.778 31.700 -0.672 0.000 0.871 449 L N 6.000 126.961 121.223 -0.438 0.000 2.277 449 L HA 0.387 4.727 4.340 0.000 0.000 0.284 449 L C -1.136 175.450 176.870 -0.472 0.000 1.028 449 L CA -0.777 53.738 54.840 -0.541 0.000 0.835 449 L CB -0.524 41.215 42.059 -0.534 0.000 1.215 449 L HN 0.218 nan 8.230 nan 0.000 0.425 450 Y N 4.316 124.457 120.300 -0.265 0.000 2.299 450 Y HA 0.394 4.944 4.550 0.000 0.000 0.326 450 Y C 0.163 175.899 175.900 -0.272 0.000 1.164 450 Y CA -0.536 57.419 58.100 -0.242 0.000 1.234 450 Y CB 0.789 39.110 38.460 -0.233 0.000 1.219 450 Y HN 0.371 nan 8.280 nan 0.000 0.497 451 L N 2.567 123.706 121.223 -0.140 0.000 2.417 451 L HA 0.540 4.880 4.340 0.000 0.000 0.268 451 L C 0.271 176.995 176.870 -0.242 0.000 1.158 451 L CA 0.201 54.835 54.840 -0.344 0.000 0.819 451 L CB 0.333 42.023 42.059 -0.614 0.000 1.112 451 L HN 0.843 nan 8.230 nan 0.000 0.458 452 A N 1.721 124.354 122.820 -0.312 0.000 2.583 452 A HA 0.467 4.787 4.320 0.000 0.000 0.289 452 A C -0.896 176.381 177.584 -0.512 0.000 1.151 452 A CA -0.746 51.079 52.037 -0.353 0.000 0.695 452 A CB 0.710 19.621 19.000 -0.147 0.000 1.290 452 A HN 0.601 nan 8.150 nan 0.000 0.419 453 D N -0.300 119.873 120.400 -0.378 0.000 2.419 453 D HA 0.351 4.991 4.640 0.000 0.000 0.236 453 D C 1.280 177.505 176.300 -0.125 0.000 1.165 453 D CA 2.169 56.031 54.000 -0.230 0.000 0.882 453 D CB 0.584 41.358 40.800 -0.043 0.000 1.201 453 D HN 1.497 nan 8.370 nan 0.000 0.443 454 G N 2.164 110.917 108.800 -0.078 0.000 2.160 454 G HA2 -0.332 3.628 3.960 0.000 0.000 0.251 454 G HA3 -0.332 3.628 3.960 0.000 0.000 0.251 454 G C 0.311 175.265 174.900 0.089 0.000 1.008 454 G CA 0.815 45.932 45.100 0.029 0.000 0.724 454 G HN 0.850 nan 8.290 nan 0.000 0.514 455 H N -2.168 116.853 119.070 -0.081 0.000 2.692 455 H HA -0.064 4.492 4.556 0.000 0.000 0.316 455 H C 1.413 176.752 175.328 0.019 0.000 1.176 455 H CA 1.984 57.944 56.048 -0.146 0.000 1.142 455 H CB -1.305 28.264 29.762 -0.322 0.000 1.475 455 H HN 1.345 nan 8.280 nan 0.000 0.423 456 G N -0.589 108.285 108.800 0.123 0.000 2.552 456 G HA2 0.712 4.672 3.960 0.000 0.000 0.324 456 G HA3 0.712 4.672 3.960 0.000 0.000 0.324 456 G C -0.699 174.230 174.900 0.049 0.000 1.217 456 G CA -0.954 44.187 45.100 0.069 0.000 0.989 456 G HN 0.168 nan 8.290 nan 0.000 0.490 457 L N 0.154 121.362 121.223 -0.026 0.000 2.408 457 L HA 0.690 5.030 4.340 0.000 0.000 0.268 457 L C -0.294 176.486 176.870 -0.150 0.000 0.986 457 L CA -0.758 54.012 54.840 -0.117 0.000 0.820 457 L CB 2.396 44.358 42.059 -0.162 0.000 1.303 457 L HN 0.604 nan 8.230 nan 0.000 0.411 458 S N 0.680 116.279 115.700 -0.169 0.000 2.533 458 S HA 0.488 4.958 4.470 0.000 0.000 0.271 458 S C 0.031 174.579 174.600 -0.088 0.000 1.143 458 S CA -0.507 57.623 58.200 -0.116 0.000 0.891 458 S CB 1.014 64.210 63.200 -0.007 0.000 1.105 458 S HN 0.463 nan 8.310 nan 0.000 0.468 459 F N 1.883 121.886 119.950 0.089 0.000 2.699 459 F HA 0.123 4.650 4.527 0.000 0.000 0.298 459 F C 1.481 177.418 175.800 0.229 0.000 1.154 459 F CA 0.430 58.504 58.000 0.123 0.000 1.457 459 F CB 0.259 39.291 39.000 0.054 0.000 1.106 459 F HN 0.389 nan 8.300 nan 0.000 0.585 460 T N -0.758 113.973 114.554 0.296 0.000 2.743 460 T HA 0.064 4.414 4.350 0.000 0.000 0.293 460 T C -0.517 174.187 174.700 0.007 0.000 0.945 460 T CA -0.404 61.800 62.100 0.173 0.000 1.030 460 T CB 0.161 69.087 68.868 0.096 0.000 0.912 460 T HN 0.125 nan 8.240 nan 0.000 0.483 461 H N 5.011 123.891 119.070 -0.318 0.000 3.046 461 H HA 0.182 4.738 4.556 0.000 0.000 0.303 461 H C -2.156 172.916 175.328 -0.427 0.000 1.002 461 H CA -1.356 54.165 56.048 -0.877 0.000 1.460 461 H CB 0.403 29.757 29.762 -0.681 0.000 1.493 461 H HN 0.281 nan 8.280 nan 0.000 0.559 462 P HA 0.082 nan 4.420 nan 0.000 0.276 462 P C -0.085 177.262 177.300 0.079 0.000 1.253 462 P CA -0.109 62.967 63.100 -0.040 0.000 0.766 462 P CB 1.395 33.057 31.700 -0.062 0.000 0.845 463 A N 3.958 126.793 122.820 0.025 0.000 1.877 463 A HA 0.093 4.413 4.320 0.000 0.000 0.216 463 A C 1.224 178.805 177.584 -0.006 0.000 1.186 463 A CA 1.439 53.470 52.037 -0.010 0.000 0.620 463 A CB -1.064 17.912 19.000 -0.040 0.000 0.822 463 A HN 0.601 nan 8.150 nan 0.000 0.443 464 A N 0.623 123.440 122.820 -0.005 0.000 2.354 464 A HA 0.448 4.768 4.320 0.000 0.000 0.269 464 A C -0.384 177.181 177.584 -0.032 0.000 1.109 464 A CA -0.547 51.481 52.037 -0.015 0.000 0.800 464 A CB 0.132 19.125 19.000 -0.012 0.000 1.045 464 A HN 0.462 nan 8.150 nan 0.000 0.489 465 D N 0.354 120.723 120.400 -0.050 0.000 2.362 465 D HA 0.493 5.133 4.640 0.000 0.000 0.242 465 D C 0.422 176.532 176.300 -0.316 0.000 1.132 465 D CA 1.218 55.144 54.000 -0.123 0.000 0.907 465 D CB 1.535 42.359 40.800 0.039 0.000 1.195 465 D HN 0.797 nan 8.370 nan 0.000 0.429 466 G N -1.197 107.125 108.800 -0.796 0.000 2.506 466 G HA2 0.609 4.569 3.960 0.000 0.000 0.292 466 G HA3 0.609 4.569 3.960 0.000 0.000 0.292 466 G C -2.020 172.096 174.900 -1.306 0.000 1.425 466 G CA -0.251 44.313 45.100 -0.893 0.000 0.788 466 G HN 0.624 nan 8.290 nan 0.000 0.490 467 A N 0.104 122.524 122.820 -0.667 0.000 2.594 467 A HA 0.749 5.069 4.320 0.000 0.000 0.296 467 A C -2.133 175.469 177.584 0.030 0.000 1.061 467 A CA -0.672 51.190 52.037 -0.291 0.000 0.689 467 A CB 1.945 20.859 19.000 -0.143 0.000 1.280 467 A HN 0.516 nan 8.150 nan 0.000 0.406 468 D N 1.119 121.616 120.400 0.161 0.000 2.505 468 D HA 0.645 5.285 4.640 0.000 0.000 0.249 468 D C -0.622 175.815 176.300 0.229 0.000 1.082 468 D CA 0.003 54.117 54.000 0.190 0.000 0.839 468 D CB 2.146 43.057 40.800 0.186 0.000 1.317 468 D HN 0.375 nan 8.370 nan 0.000 0.497 469 S N 0.995 116.814 115.700 0.199 0.000 2.578 469 S HA 0.723 5.193 4.470 0.000 0.000 0.301 469 S C -0.803 173.947 174.600 0.251 0.000 1.091 469 S CA -0.825 57.476 58.200 0.168 0.000 1.032 469 S CB 1.197 64.453 63.200 0.094 0.000 1.064 469 S HN 0.479 nan 8.310 nan 0.000 0.508 470 Y N -1.630 118.752 120.300 0.137 0.000 2.571 470 Y HA 0.791 5.342 4.550 0.000 0.000 0.341 470 Y C -1.346 174.616 175.900 0.103 0.000 1.076 470 Y CA -1.415 56.753 58.100 0.113 0.000 1.029 470 Y CB 0.359 38.891 38.460 0.119 0.000 1.308 470 Y HN 0.325 nan 8.280 nan 0.000 0.461 471 V N 2.320 122.356 119.914 0.203 0.000 2.481 471 V HA 0.504 4.624 4.120 0.000 0.000 0.286 471 V C -0.237 175.965 176.094 0.180 0.000 1.042 471 V CA -0.474 61.891 62.300 0.108 0.000 0.928 471 V CB 1.493 33.370 31.823 0.091 0.000 0.986 471 V HN 0.828 nan 8.190 nan 0.000 0.462 472 S N 2.878 118.637 115.700 0.100 0.000 2.601 472 S HA 0.315 4.785 4.470 0.000 0.000 0.312 472 S C -0.865 173.788 174.600 0.089 0.000 1.107 472 S CA -0.656 57.618 58.200 0.123 0.000 1.129 472 S CB 0.412 63.655 63.200 0.072 0.000 0.982 472 S HN 0.833 nan 8.310 nan 0.000 0.469 473 D N 5.353 125.824 120.400 0.118 0.000 2.392 473 D HA 0.444 5.084 4.640 0.000 0.000 0.228 473 D C -1.780 174.570 176.300 0.083 0.000 1.074 473 D CA -2.266 51.804 54.000 0.117 0.000 0.838 473 D CB 1.872 42.783 40.800 0.185 0.000 1.067 473 D HN 0.213 nan 8.370 nan 0.000 0.511 474 P HA -0.038 nan 4.420 nan 0.000 0.223 474 P C 0.729 177.928 177.300 -0.168 0.000 1.144 474 P CA 0.696 63.781 63.100 -0.025 0.000 0.783 474 P CB 0.284 32.043 31.700 0.099 0.000 0.771 475 A N -1.599 121.127 122.820 -0.158 0.000 2.169 475 A HA -0.061 4.259 4.320 0.000 0.000 0.212 475 A C 0.430 177.699 177.584 -0.525 0.000 1.153 475 A CA 0.894 52.720 52.037 -0.351 0.000 0.756 475 A CB -0.974 17.818 19.000 -0.348 0.000 0.813 475 A HN 0.272 nan 8.150 nan 0.000 0.471 476 H N -0.316 118.746 119.070 -0.014 0.000 2.511 476 H HA 0.260 4.816 4.556 0.000 0.000 0.228 476 H C -2.809 172.572 175.328 0.089 0.000 1.424 476 H CA -1.602 54.487 56.048 0.068 0.000 1.321 476 H CB 0.633 30.441 29.762 0.077 0.000 1.720 476 H HN 0.273 nan 8.280 nan 0.000 0.512 477 P HA 0.010 nan 4.420 nan 0.000 0.275 477 P C 0.180 177.681 177.300 0.335 0.000 1.228 477 P CA -0.326 62.842 63.100 0.113 0.000 0.786 477 P CB 1.658 33.237 31.700 -0.201 0.000 0.927 478 V N 4.431 124.528 119.914 0.305 0.000 2.485 478 V HA 0.076 4.196 4.120 0.000 0.000 0.287 478 V C -1.900 174.460 176.094 0.443 0.000 1.022 478 V CA -1.200 61.291 62.300 0.319 0.000 1.067 478 V CB -0.227 31.748 31.823 0.254 0.000 0.967 478 V HN 0.553 nan 8.190 nan 0.000 0.479 479 P HA 0.070 nan 4.420 nan 0.000 0.271 479 P C 0.504 177.948 177.300 0.241 0.000 1.220 479 P CA -0.220 63.068 63.100 0.313 0.000 0.768 479 P CB 0.306 32.024 31.700 0.031 0.000 0.848 480 F N 5.014 124.965 119.950 0.002 0.000 2.293 480 F HA 0.074 4.601 4.527 0.000 0.000 0.300 480 F C 0.551 176.206 175.800 -0.241 0.000 1.086 480 F CA 0.373 58.229 58.000 -0.239 0.000 1.375 480 F CB -0.626 37.832 39.000 -0.902 0.000 1.045 480 F HN 0.150 nan 8.300 nan 0.000 0.516 481 I N -3.148 116.870 120.570 -0.919 0.000 3.102 481 I HA 0.475 4.645 4.170 0.000 0.000 0.310 481 I C -0.359 175.492 176.117 -0.443 0.000 1.246 481 I CA -1.475 59.412 61.300 -0.689 0.000 0.979 481 I CB 1.699 39.138 38.000 -0.935 0.000 1.267 481 I HN -0.294 nan 8.210 nan 0.000 0.451 482 S N 2.338 117.876 115.700 -0.269 0.000 2.563 482 S HA 0.154 4.624 4.470 0.000 0.000 0.294 482 S C 0.219 174.724 174.600 -0.157 0.000 1.279 482 S CA -0.364 57.730 58.200 -0.177 0.000 1.069 482 S CB -0.104 63.021 63.200 -0.125 0.000 0.828 482 S HN 0.452 nan 8.310 nan 0.000 0.497 483 R N 3.117 123.527 120.500 -0.150 0.000 2.643 483 R HA 0.225 4.565 4.340 0.000 0.000 0.270 483 R C -1.921 174.339 176.300 -0.066 0.000 1.061 483 R CA -0.975 55.055 56.100 -0.116 0.000 1.107 483 R CB -0.274 29.904 30.300 -0.203 0.000 0.999 483 R HN 0.456 nan 8.270 nan 0.000 0.460 484 P HA 0.276 nan 4.420 nan 0.000 0.284 484 P C -1.345 175.991 177.300 0.060 0.000 1.258 484 P CA -0.347 62.756 63.100 0.004 0.000 0.824 484 P CB 0.848 32.548 31.700 -0.001 0.000 1.038 485 F N 0.664 120.546 119.950 -0.114 0.000 2.596 485 F HA 0.642 5.169 4.527 0.000 0.000 0.311 485 F C -1.801 173.889 175.800 -0.182 0.000 1.116 485 F CA -0.640 57.261 58.000 -0.165 0.000 0.957 485 F CB 1.831 40.673 39.000 -0.264 0.000 1.250 485 F HN 0.551 nan 8.300 nan 0.000 0.444 486 A N 5.114 127.247 122.820 -1.145 0.000 2.365 486 A HA 0.550 4.870 4.320 0.000 0.000 0.318 486 A C -0.299 176.405 177.584 -1.468 0.000 1.091 486 A CA -0.629 50.817 52.037 -0.986 0.000 0.763 486 A CB 0.488 19.234 19.000 -0.423 0.000 1.248 486 A HN 0.864 nan 8.150 nan 0.000 0.442 487 F N 1.556 120.990 119.950 -0.861 0.000 2.307 487 F HA -0.187 4.340 4.527 0.000 0.000 0.301 487 F C 2.525 178.088 175.800 -0.395 0.000 1.076 487 F CA 1.846 59.480 58.000 -0.609 0.000 1.383 487 F CB 0.060 38.810 39.000 -0.418 0.000 1.055 487 F HN 0.654 nan 8.300 nan 0.000 0.526 488 A N -0.675 122.042 122.820 -0.171 0.000 2.119 488 A HA -0.116 4.204 4.320 0.000 0.000 0.217 488 A C 1.261 178.809 177.584 -0.060 0.000 1.153 488 A CA 0.416 52.403 52.037 -0.083 0.000 0.692 488 A CB -0.566 18.394 19.000 -0.067 0.000 0.799 488 A HN 0.368 nan 8.150 nan 0.000 0.458 489 Q N 0.780 120.509 119.800 -0.118 0.000 2.815 489 Q HA 0.203 4.543 4.340 0.000 0.000 0.235 489 Q C 0.740 176.850 176.000 0.183 0.000 1.354 489 Q CA -0.275 55.533 55.803 0.008 0.000 0.953 489 Q CB 0.162 28.888 28.738 -0.019 0.000 1.613 489 Q HN 0.523 nan 8.270 nan 0.000 0.572 490 S N 0.423 116.220 115.700 0.162 0.000 2.387 490 S HA -0.211 4.259 4.470 0.000 0.000 0.230 490 S C 2.010 176.754 174.600 0.239 0.000 1.035 490 S CA 1.658 60.006 58.200 0.246 0.000 1.014 490 S CB -0.056 63.234 63.200 0.151 0.000 0.836 490 S HN 0.758 nan 8.310 nan 0.000 0.466 491 S N 1.537 117.329 115.700 0.153 0.000 2.447 491 S HA 0.001 4.471 4.470 0.000 0.000 0.233 491 S C 1.643 176.325 174.600 0.135 0.000 1.006 491 S CA 0.534 58.800 58.200 0.110 0.000 0.957 491 S CB -0.215 63.023 63.200 0.063 0.000 0.773 491 S HN 0.468 nan 8.310 nan 0.000 0.507 492 R N -0.944 119.686 120.500 0.217 0.000 2.237 492 R HA 0.182 4.522 4.340 0.000 0.000 0.195 492 R C 2.002 178.472 176.300 0.284 0.000 0.956 492 R CA 0.449 56.676 56.100 0.212 0.000 1.029 492 R CB -0.239 30.206 30.300 0.242 0.000 0.972 492 R HN 0.654 nan 8.270 nan 0.000 0.493 493 W N 2.803 124.251 121.300 0.247 0.000 2.407 493 W HA -0.120 4.540 4.660 0.000 0.000 0.305 493 W C 1.111 177.802 176.519 0.287 0.000 1.196 493 W CA 1.158 58.676 57.345 0.287 0.000 1.311 493 W CB 0.034 29.707 29.460 0.355 0.000 1.135 493 W HN -0.082 nan 8.180 nan 0.000 0.514 494 K N 0.106 120.561 120.400 0.092 0.000 2.015 494 K HA -0.199 4.121 4.320 0.000 0.000 0.216 494 K C -1.017 175.496 176.600 -0.145 0.000 1.052 494 K CA 2.152 58.396 56.287 -0.071 0.000 0.937 494 K CB -1.569 30.959 32.500 0.047 0.000 0.719 494 K HN 0.152 nan 8.250 nan 0.000 0.446 495 P HA -0.041 nan 4.420 nan 0.000 0.254 495 P C 0.370 177.569 177.300 -0.169 0.000 1.620 495 P CA -0.103 62.910 63.100 -0.145 0.000 1.050 495 P CB -0.581 31.061 31.700 -0.098 0.000 1.539 496 W N 0.290 121.418 121.300 -0.287 0.000 2.374 496 W HA -0.113 4.547 4.660 0.000 0.000 0.288 496 W C 0.559 176.953 176.519 -0.209 0.000 1.218 496 W CA 0.268 57.445 57.345 -0.281 0.000 1.245 496 W CB -1.442 27.820 29.460 -0.330 0.000 1.126 496 W HN -0.139 nan 8.180 nan 0.000 0.545 497 L N 2.010 122.693 121.223 -0.899 0.000 2.456 497 L HA -0.132 4.208 4.340 0.000 0.000 0.224 497 L C 2.154 178.757 176.870 -0.445 0.000 1.148 497 L CA 1.002 55.340 54.840 -0.837 0.000 0.825 497 L CB -0.498 41.171 42.059 -0.651 0.000 0.937 497 L HN 0.008 nan 8.230 nan 0.000 0.450 498 V N -4.835 114.794 119.914 -0.475 0.000 3.376 498 V HA 0.194 4.314 4.120 0.000 0.000 0.313 498 V C 0.823 176.852 176.094 -0.108 0.000 1.393 498 V CA -0.451 61.574 62.300 -0.459 0.000 1.125 498 V CB -0.232 31.123 31.823 -0.779 0.000 1.037 498 V HN 0.129 nan 8.190 nan 0.000 0.440 499 Q N 1.641 121.406 119.800 -0.058 0.000 2.394 499 Q HA 0.257 4.597 4.340 0.000 0.000 0.248 499 Q C -0.292 175.651 176.000 -0.095 0.000 0.992 499 Q CA 0.032 55.833 55.803 -0.004 0.000 0.888 499 Q CB 0.989 29.719 28.738 -0.012 0.000 1.257 499 Q HN 0.518 nan 8.270 nan 0.000 0.462 500 D N 1.416 121.601 120.400 -0.358 0.000 2.458 500 D HA -0.070 4.570 4.640 0.000 0.000 0.243 500 D C 0.112 176.250 176.300 -0.270 0.000 1.146 500 D CA 0.323 53.910 54.000 -0.689 0.000 0.877 500 D CB 0.726 40.998 40.800 -0.879 0.000 1.176 500 D HN 0.183 nan 8.370 nan 0.000 0.461 501 Q N 3.349 123.041 119.800 -0.180 0.000 2.212 501 Q HA 0.109 4.449 4.340 0.000 0.000 0.213 501 Q C 1.273 177.237 176.000 -0.060 0.000 0.874 501 Q CA -0.076 55.700 55.803 -0.044 0.000 0.965 501 Q CB 0.279 29.040 28.738 0.038 0.000 1.074 501 Q HN 0.489 nan 8.270 nan 0.000 0.473 502 R N 0.576 121.007 120.500 -0.116 0.000 2.148 502 R HA -0.112 4.228 4.340 0.000 0.000 0.227 502 R C 1.952 178.214 176.300 -0.063 0.000 1.103 502 R CA 0.952 56.999 56.100 -0.088 0.000 0.983 502 R CB 0.219 30.457 30.300 -0.104 0.000 0.874 502 R HN 0.364 nan 8.270 nan 0.000 0.451 503 E N 0.573 120.737 120.200 -0.060 0.000 2.072 503 E HA -0.178 4.172 4.350 0.000 0.000 0.191 503 E C 1.812 178.399 176.600 -0.022 0.000 0.985 503 E CA 1.170 57.544 56.400 -0.043 0.000 0.801 503 E CB -0.002 29.671 29.700 -0.045 0.000 0.750 503 E HN 0.344 nan 8.360 nan 0.000 0.452 504 A N 1.184 124.004 122.820 -0.001 0.000 1.969 504 A HA -0.212 4.108 4.320 0.000 0.000 0.218 504 A C 2.031 179.603 177.584 -0.020 0.000 1.169 504 A CA 1.532 53.578 52.037 0.015 0.000 0.635 504 A CB -0.525 18.509 19.000 0.056 0.000 0.810 504 A HN 0.449 nan 8.150 nan 0.000 0.445 505 E N 0.583 120.764 120.200 -0.032 0.000 2.110 505 E HA -0.174 4.176 4.350 0.000 0.000 0.193 505 E C 1.974 178.535 176.600 -0.065 0.000 0.988 505 E CA 1.446 57.813 56.400 -0.055 0.000 0.804 505 E CB -0.110 29.557 29.700 -0.055 0.000 0.745 505 E HN 0.725 nan 8.360 nan 0.000 0.458 506 S N -0.082 115.587 115.700 -0.053 0.000 2.555 506 S HA -0.003 4.467 4.470 0.000 0.000 0.230 506 S C 0.780 175.353 174.600 -0.045 0.000 0.978 506 S CA -0.110 58.059 58.200 -0.052 0.000 0.934 506 S CB -0.143 63.031 63.200 -0.044 0.000 0.766 506 S HN 0.099 nan 8.310 nan 0.000 0.533 507 R N 1.869 122.347 120.500 -0.038 0.000 2.457 507 R HA 0.340 4.680 4.340 0.000 0.000 0.284 507 R C -1.829 174.457 176.300 -0.024 0.000 1.024 507 R CA -2.000 54.086 56.100 -0.023 0.000 1.025 507 R CB 0.320 30.619 30.300 -0.002 0.000 1.063 507 R HN 0.131 nan 8.270 nan 0.000 0.493 508 P HA -0.058 nan 4.420 nan 0.000 0.241 508 P C -0.388 176.960 177.300 0.081 0.000 1.191 508 P CA 0.796 63.913 63.100 0.028 0.000 0.771 508 P CB 0.221 31.941 31.700 0.034 0.000 0.929 509 D N -0.437 120.003 120.400 0.066 0.000 2.491 509 D HA 0.152 4.792 4.640 0.000 0.000 0.228 509 D C -0.116 176.112 176.300 -0.120 0.000 1.183 509 D CA -0.819 53.258 54.000 0.129 0.000 0.827 509 D CB -0.285 40.618 40.800 0.172 0.000 0.989 509 D HN -0.061 nan 8.370 nan 0.000 0.494 510 V N 0.191 119.963 119.914 -0.236 0.000 2.851 510 V HA 0.383 4.503 4.120 0.000 0.000 0.307 510 V C -0.338 175.567 176.094 -0.316 0.000 1.129 510 V CA -1.212 60.868 62.300 -0.367 0.000 0.932 510 V CB 2.331 34.056 31.823 -0.163 0.000 1.024 510 V HN 0.169 nan 8.190 nan 0.000 0.426 511 V N 1.044 120.758 119.914 -0.333 0.000 2.459 511 V HA 0.892 5.012 4.120 0.000 0.000 0.295 511 V C -0.171 175.874 176.094 -0.082 0.000 1.029 511 V CA -0.218 62.013 62.300 -0.115 0.000 0.874 511 V CB 1.524 33.411 31.823 0.107 0.000 0.985 511 V HN 0.846 nan 8.190 nan 0.000 0.438 512 T N 4.536 118.976 114.554 -0.190 0.000 2.861 512 T HA 0.741 5.091 4.350 0.000 0.000 0.287 512 T C -1.300 173.237 174.700 -0.272 0.000 1.003 512 T CA -0.196 61.831 62.100 -0.121 0.000 0.977 512 T CB 1.310 70.117 68.868 -0.102 0.000 0.996 512 T HN 0.654 nan 8.240 nan 0.000 0.448 513 Y N 1.309 121.640 120.300 0.052 0.000 2.462 513 Y HA 0.591 5.141 4.550 0.000 0.000 0.346 513 Y C 0.307 176.201 175.900 -0.010 0.000 0.976 513 Y CA -1.091 57.030 58.100 0.034 0.000 1.044 513 Y CB 1.892 40.343 38.460 -0.014 0.000 1.230 513 Y HN 0.725 nan 8.280 nan 0.000 0.455 514 E N -0.631 119.642 120.200 0.120 0.000 2.392 514 E HA 0.521 4.871 4.350 0.000 0.000 0.279 514 E C -1.222 175.385 176.600 0.011 0.000 0.964 514 E CA -1.202 55.224 56.400 0.043 0.000 0.777 514 E CB 1.880 31.597 29.700 0.029 0.000 1.249 514 E HN 0.534 nan 8.360 nan 0.000 0.449 515 T N -0.338 114.200 114.554 -0.026 0.000 2.754 515 T HA 0.216 4.566 4.350 0.000 0.000 0.286 515 T C 0.457 175.160 174.700 0.004 0.000 0.997 515 T CA -0.780 61.300 62.100 -0.034 0.000 0.982 515 T CB 0.799 69.630 68.868 -0.062 0.000 1.027 515 T HN 0.451 nan 8.240 nan 0.000 0.529 516 E N 0.081 120.290 120.200 0.014 0.000 2.397 516 E HA 0.205 4.555 4.350 0.000 0.000 0.254 516 E C 0.269 176.894 176.600 0.041 0.000 1.231 516 E CA -0.440 55.977 56.400 0.027 0.000 0.954 516 E CB 0.947 30.666 29.700 0.031 0.000 1.024 516 E HN 0.620 nan 8.360 nan 0.000 0.481 517 V N 1.640 121.581 119.914 0.046 0.000 2.655 517 V HA 0.040 4.160 4.120 0.000 0.000 0.300 517 V C 0.095 176.235 176.094 0.076 0.000 1.044 517 V CA -0.203 62.136 62.300 0.065 0.000 1.095 517 V CB -0.108 31.749 31.823 0.057 0.000 0.952 517 V HN 0.391 nan 8.190 nan 0.000 0.485 518 L N 6.018 127.303 121.223 0.103 0.000 2.410 518 L HA 0.294 4.634 4.340 0.000 0.000 0.273 518 L C 0.950 177.875 176.870 0.093 0.000 1.152 518 L CA -0.177 54.727 54.840 0.107 0.000 0.855 518 L CB 0.427 42.568 42.059 0.138 0.000 1.129 518 L HN 0.707 nan 8.230 nan 0.000 0.463 519 D N 0.739 121.183 120.400 0.075 0.000 2.301 519 D HA 0.033 4.673 4.640 0.000 0.000 0.206 519 D C 0.329 176.661 176.300 0.053 0.000 0.979 519 D CA 1.015 55.050 54.000 0.058 0.000 0.874 519 D CB 0.601 41.430 40.800 0.047 0.000 0.968 519 D HN 0.445 nan 8.370 nan 0.000 0.510 520 E N 0.826 121.059 120.200 0.056 0.000 2.272 520 E HA 0.319 4.669 4.350 0.000 0.000 0.269 520 E C -2.454 174.179 176.600 0.055 0.000 0.877 520 E CA -1.974 54.452 56.400 0.042 0.000 0.755 520 E CB 2.571 32.287 29.700 0.026 0.000 1.192 520 E HN -0.037 nan 8.360 nan 0.000 0.422 521 P HA 0.086 nan 4.420 nan 0.000 0.272 521 P C -0.293 177.046 177.300 0.064 0.000 1.223 521 P CA -0.382 62.747 63.100 0.047 0.000 0.784 521 P CB 0.755 32.454 31.700 -0.001 0.000 0.923 522 V N 1.822 121.816 119.914 0.134 0.000 2.444 522 V HA 0.517 4.637 4.120 0.000 0.000 0.294 522 V C -0.272 175.935 176.094 0.188 0.000 1.022 522 V CA -0.934 61.455 62.300 0.147 0.000 0.850 522 V CB 1.362 33.299 31.823 0.190 0.000 0.992 522 V HN 0.364 nan 8.190 nan 0.000 0.426 523 R N 4.216 124.771 120.500 0.091 0.000 2.349 523 R HA 0.769 5.109 4.340 0.000 0.000 0.299 523 R C -0.595 175.764 176.300 0.097 0.000 1.027 523 R CA -0.467 55.669 56.100 0.060 0.000 0.958 523 R CB 1.888 32.200 30.300 0.019 0.000 1.047 523 R HN 0.921 nan 8.270 nan 0.000 0.468 524 V N -1.319 118.656 119.914 0.102 0.000 2.789 524 V HA 0.745 4.865 4.120 0.000 0.000 0.311 524 V C -0.513 175.626 176.094 0.075 0.000 1.073 524 V CA -0.692 61.677 62.300 0.116 0.000 0.921 524 V CB 2.098 34.057 31.823 0.226 0.000 1.009 524 V HN 0.706 nan 8.190 nan 0.000 0.426 525 S N 2.134 117.862 115.700 0.046 0.000 2.545 525 S HA 0.827 5.297 4.470 0.000 0.000 0.259 525 S C -0.199 174.382 174.600 -0.031 0.000 1.092 525 S CA 0.658 58.909 58.200 0.086 0.000 1.054 525 S CB 0.459 63.705 63.200 0.078 0.000 1.146 525 S HN 2.506 nan 8.310 nan 0.000 0.447 526 G N 1.507 110.325 108.800 0.031 0.000 2.332 526 G HA2 0.327 4.287 3.960 0.000 0.000 0.265 526 G HA3 0.327 4.287 3.960 0.000 0.000 0.265 526 G C -1.145 173.697 174.900 -0.097 0.000 1.329 526 G CA 0.061 45.005 45.100 -0.261 0.000 0.949 526 G HN 1.754 nan 8.290 nan 0.000 0.476 527 V N -0.023 119.793 119.914 -0.163 0.000 2.384 527 V HA 0.811 4.931 4.120 0.000 0.000 0.287 527 V C -2.484 173.568 176.094 -0.071 0.000 1.020 527 V CA -1.842 60.410 62.300 -0.081 0.000 0.850 527 V CB 1.425 33.193 31.823 -0.092 0.000 0.987 527 V HN 0.636 nan 8.190 nan 0.000 0.436 528 P HA 0.469 nan 4.420 nan 0.000 0.274 528 P C -0.938 176.305 177.300 -0.095 0.000 1.237 528 P CA -0.286 62.781 63.100 -0.054 0.000 0.793 528 P CB 1.207 32.894 31.700 -0.021 0.000 0.977 529 V N 0.479 120.293 119.914 -0.167 0.000 2.638 529 V HA 0.594 4.714 4.120 0.000 0.000 0.306 529 V C -0.067 175.782 176.094 -0.409 0.000 1.052 529 V CA -1.029 61.089 62.300 -0.303 0.000 0.885 529 V CB 1.646 33.269 31.823 -0.333 0.000 0.999 529 V HN 0.677 nan 8.190 nan 0.000 0.424 530 A N 2.479 124.913 122.820 -0.643 0.000 2.309 530 A HA 0.611 4.931 4.320 0.000 0.000 0.290 530 A C -0.302 176.895 177.584 -0.646 0.000 1.206 530 A CA -0.080 51.539 52.037 -0.696 0.000 0.850 530 A CB 0.177 18.506 19.000 -1.119 0.000 1.118 530 A HN 0.864 nan 8.150 nan 0.000 0.523 531 D N 2.519 122.710 120.400 -0.347 0.000 2.458 531 D HA 0.417 5.057 4.640 0.000 0.000 0.258 531 D C -1.115 175.106 176.300 -0.132 0.000 1.134 531 D CA -0.105 53.809 54.000 -0.143 0.000 0.915 531 D CB 0.431 41.258 40.800 0.044 0.000 1.028 531 D HN 0.331 nan 8.370 nan 0.000 0.508 532 L N 3.596 124.696 121.223 -0.205 0.000 2.282 532 L HA 0.576 4.916 4.340 0.000 0.000 0.288 532 L C -1.463 175.281 176.870 -0.210 0.000 1.033 532 L CA -0.352 54.395 54.840 -0.156 0.000 0.807 532 L CB 0.616 42.569 42.059 -0.177 0.000 1.209 532 L HN 0.147 nan 8.230 nan 0.000 0.423 533 F N 5.298 125.255 119.950 0.011 0.000 2.325 533 F HA 0.748 5.275 4.527 0.000 0.000 0.369 533 F C 0.321 176.091 175.800 -0.051 0.000 1.095 533 F CA -0.244 57.755 58.000 -0.002 0.000 1.082 533 F CB 1.352 40.328 39.000 -0.039 0.000 1.289 533 F HN 0.638 nan 8.300 nan 0.000 0.462 534 A N 2.190 125.018 122.820 0.013 0.000 2.515 534 A HA 0.952 5.272 4.320 0.000 0.000 0.298 534 A C -1.429 176.164 177.584 0.014 0.000 1.059 534 A CA -0.654 51.284 52.037 -0.164 0.000 0.698 534 A CB 1.344 19.821 19.000 -0.872 0.000 1.289 534 A HN 0.788 nan 8.150 nan 0.000 0.404 535 A N 0.354 123.241 122.820 0.112 0.000 2.380 535 A HA 0.939 5.259 4.320 0.000 0.000 0.315 535 A C -0.243 177.535 177.584 0.323 0.000 1.101 535 A CA -0.230 51.936 52.037 0.214 0.000 0.771 535 A CB 1.688 20.770 19.000 0.137 0.000 1.287 535 A HN 1.589 nan 8.150 nan 0.000 0.436 536 T N -0.720 114.015 114.554 0.300 0.000 2.909 536 T HA 0.453 4.803 4.350 0.000 0.000 0.299 536 T C 1.007 175.783 174.700 0.127 0.000 1.073 536 T CA 0.273 62.506 62.100 0.220 0.000 0.999 536 T CB 1.299 70.303 68.868 0.226 0.000 1.098 536 T HN 1.340 nan 8.240 nan 0.000 0.477 537 S N 1.986 117.731 115.700 0.075 0.000 2.561 537 S HA 0.275 4.745 4.470 0.000 0.000 0.225 537 S C 1.135 175.765 174.600 0.050 0.000 0.977 537 S CA 0.201 58.435 58.200 0.056 0.000 0.926 537 S CB -0.237 62.987 63.200 0.039 0.000 0.769 537 S HN 0.902 nan 8.310 nan 0.000 0.533 538 G N 0.996 109.827 108.800 0.051 0.000 2.583 538 G HA2 0.445 4.405 3.960 0.000 0.000 0.280 538 G HA3 0.445 4.405 3.960 0.000 0.000 0.280 538 G C 0.453 175.393 174.900 0.066 0.000 1.376 538 G CA 0.073 45.200 45.100 0.045 0.000 1.043 538 G HN 0.369 nan 8.290 nan 0.000 0.538 539 T N -2.808 111.789 114.554 0.070 0.000 3.129 539 T HA 0.332 4.682 4.350 0.000 0.000 0.267 539 T C -0.185 174.597 174.700 0.137 0.000 1.018 539 T CA -0.051 62.104 62.100 0.091 0.000 0.903 539 T CB 0.349 69.271 68.868 0.091 0.000 1.067 539 T HN 0.405 nan 8.240 nan 0.000 0.549 540 D N -0.466 119.998 120.400 0.107 0.000 2.671 540 D HA 0.660 5.300 4.640 0.000 0.000 0.273 540 D C -1.554 174.745 176.300 -0.002 0.000 1.264 540 D CA -0.206 53.855 54.000 0.102 0.000 0.788 540 D CB 2.116 42.972 40.800 0.093 0.000 1.324 540 D HN 0.029 nan 8.370 nan 0.000 0.424 541 S N 0.036 115.687 115.700 -0.082 0.000 2.680 541 S HA 0.324 4.794 4.470 0.000 0.000 0.284 541 S C -2.161 172.158 174.600 -0.468 0.000 1.055 541 S CA -0.775 57.219 58.200 -0.345 0.000 0.849 541 S CB 1.143 63.957 63.200 -0.643 0.000 1.068 541 S HN 0.388 nan 8.310 nan 0.000 0.453 542 D N 0.533 120.599 120.400 -0.557 0.000 2.198 542 D HA 0.593 5.233 4.640 0.000 0.000 0.247 542 D C -1.217 174.659 176.300 -0.708 0.000 1.010 542 D CA -0.026 53.718 54.000 -0.427 0.000 0.880 542 D CB 0.907 41.599 40.800 -0.180 0.000 1.209 542 D HN 0.431 nan 8.370 nan 0.000 0.451 543 W N 0.939 122.208 121.300 -0.053 0.000 2.554 543 W HA 0.476 5.136 4.660 0.000 0.000 0.324 543 W C -0.884 175.603 176.519 -0.053 0.000 1.018 543 W CA -0.905 56.403 57.345 -0.061 0.000 1.243 543 W CB 1.337 30.695 29.460 -0.171 0.000 1.345 543 W HN -0.075 nan 8.180 nan 0.000 0.441 544 V N 4.738 124.712 119.914 0.100 0.000 2.370 544 V HA 0.494 4.614 4.120 0.000 0.000 0.283 544 V C -0.281 175.791 176.094 -0.037 0.000 1.023 544 V CA -0.908 61.302 62.300 -0.151 0.000 0.857 544 V CB 1.279 32.767 31.823 -0.559 0.000 0.985 544 V HN 0.300 nan 8.190 nan 0.000 0.443 545 V N 5.804 125.744 119.914 0.044 0.000 2.540 545 V HA 0.539 4.659 4.120 0.000 0.000 0.302 545 V C -0.255 175.873 176.094 0.058 0.000 1.035 545 V CA -0.924 61.423 62.300 0.079 0.000 0.873 545 V CB 1.958 33.860 31.823 0.131 0.000 0.992 545 V HN 0.850 nan 8.190 nan 0.000 0.428 546 K N 4.386 124.818 120.400 0.053 0.000 2.426 546 K HA 0.642 4.962 4.320 0.000 0.000 0.254 546 K C -1.375 175.285 176.600 0.099 0.000 0.936 546 K CA -0.833 55.514 56.287 0.101 0.000 0.801 546 K CB 2.634 35.202 32.500 0.114 0.000 1.139 546 K HN 0.447 nan 8.250 nan 0.000 0.424 547 L N 4.827 126.122 121.223 0.120 0.000 2.272 547 L HA 0.520 4.860 4.340 0.000 0.000 0.289 547 L C -1.242 175.734 176.870 0.176 0.000 1.032 547 L CA -0.208 54.703 54.840 0.118 0.000 0.810 547 L CB 0.539 42.669 42.059 0.118 0.000 1.205 547 L HN 0.589 nan 8.230 nan 0.000 0.422 548 I N 3.736 124.414 120.570 0.180 0.000 2.689 548 I HA 0.358 4.528 4.170 0.000 0.000 0.299 548 I C -1.027 175.299 176.117 0.348 0.000 1.059 548 I CA -0.724 60.715 61.300 0.231 0.000 1.055 548 I CB 2.163 40.261 38.000 0.165 0.000 1.243 548 I HN 0.501 nan 8.210 nan 0.000 0.425 549 D N 5.187 125.842 120.400 0.424 0.000 2.427 549 D HA 0.286 4.926 4.640 0.000 0.000 0.226 549 D C -0.873 175.675 176.300 0.413 0.000 1.076 549 D CA -0.283 54.073 54.000 0.593 0.000 0.849 549 D CB 1.314 42.432 40.800 0.531 0.000 1.052 549 D HN 0.072 nan 8.370 nan 0.000 0.515 550 V N 5.079 125.195 119.914 0.336 0.000 2.455 550 V HA 0.120 4.240 4.120 0.000 0.000 0.273 550 V C 0.828 177.017 176.094 0.158 0.000 1.045 550 V CA -0.644 61.782 62.300 0.209 0.000 0.976 550 V CB 0.995 32.896 31.823 0.130 0.000 0.993 550 V HN 0.496 nan 8.190 nan 0.000 0.475 551 Q N 5.328 125.172 119.800 0.074 0.000 2.471 551 Q HA 0.283 4.623 4.340 0.000 0.000 0.223 551 Q C -2.253 173.589 176.000 -0.264 0.000 1.045 551 Q CA -1.958 53.724 55.803 -0.203 0.000 0.956 551 Q CB -0.140 28.565 28.738 -0.056 0.000 1.249 551 Q HN 0.436 nan 8.270 nan 0.000 0.549 552 P HA -0.042 nan 4.420 nan 0.000 0.267 552 P C 0.027 177.279 177.300 -0.080 0.000 1.200 552 P CA 0.448 63.433 63.100 -0.192 0.000 0.772 552 P CB 0.408 32.016 31.700 -0.154 0.000 0.855 553 A N 3.493 126.290 122.820 -0.038 0.000 1.971 553 A HA -0.173 4.147 4.320 0.000 0.000 0.222 553 A C 0.947 178.523 177.584 -0.013 0.000 1.182 553 A CA 1.858 53.886 52.037 -0.016 0.000 0.649 553 A CB -0.688 18.308 19.000 -0.007 0.000 0.818 553 A HN 0.494 nan 8.150 nan 0.000 0.458 554 M N -0.460 119.129 119.600 -0.018 0.000 2.395 554 M HA 0.331 4.811 4.480 0.000 0.000 0.307 554 M C -0.874 175.413 176.300 -0.022 0.000 1.091 554 M CA -0.118 55.174 55.300 -0.014 0.000 0.919 554 M CB 1.719 34.314 32.600 -0.008 0.000 1.662 554 M HN 0.258 nan 8.290 nan 0.000 0.440 555 T N -0.855 113.687 114.554 -0.020 0.000 3.150 555 T HA 0.429 4.779 4.350 0.000 0.000 0.383 555 T C -2.100 172.590 174.700 -0.017 0.000 1.313 555 T CA -1.361 60.725 62.100 -0.023 0.000 1.235 555 T CB 0.671 69.518 68.868 -0.035 0.000 1.088 555 T HN 0.385 nan 8.240 nan 0.000 0.556 556 P HA 0.006 nan 4.420 nan 0.000 0.226 556 P C 0.427 177.720 177.300 -0.011 0.000 1.153 556 P CA 0.773 63.868 63.100 -0.009 0.000 0.777 556 P CB 0.279 31.976 31.700 -0.005 0.000 0.794 557 D N -0.645 119.747 120.400 -0.012 0.000 2.323 557 D HA -0.027 4.613 4.640 0.000 0.000 0.209 557 D C 0.357 176.644 176.300 -0.023 0.000 0.973 557 D CA 1.188 55.179 54.000 -0.014 0.000 0.874 557 D CB -0.146 40.647 40.800 -0.012 0.000 0.930 557 D HN 0.168 nan 8.370 nan 0.000 0.521 558 D N -1.330 119.054 120.400 -0.028 0.000 2.752 558 D HA 0.118 4.758 4.640 0.000 0.000 0.242 558 D C -2.108 174.172 176.300 -0.033 0.000 1.295 558 D CA -1.598 52.379 54.000 -0.038 0.000 0.846 558 D CB 1.103 41.868 40.800 -0.059 0.000 1.454 558 D HN -0.236 nan 8.370 nan 0.000 0.535 559 P HA -0.227 nan 4.420 nan 0.000 0.218 559 P C 1.283 178.581 177.300 -0.004 0.000 1.152 559 P CA 1.618 64.711 63.100 -0.012 0.000 0.857 559 P CB 0.091 31.786 31.700 -0.009 0.000 0.787 560 K N -1.249 119.148 120.400 -0.005 0.000 2.360 560 K HA -0.060 4.260 4.320 0.000 0.000 0.201 560 K C 1.406 178.038 176.600 0.052 0.000 1.046 560 K CA 1.229 57.528 56.287 0.019 0.000 0.945 560 K CB -0.550 31.957 32.500 0.011 0.000 0.750 560 K HN 0.068 nan 8.250 nan 0.000 0.464 561 M N 1.611 121.212 119.600 0.002 0.000 2.561 561 M HA 0.123 4.603 4.480 0.000 0.000 0.238 561 M C 0.616 176.950 176.300 0.057 0.000 1.131 561 M CA 0.127 55.423 55.300 -0.007 0.000 1.046 561 M CB -0.200 32.315 32.600 -0.142 0.000 1.532 561 M HN 0.211 nan 8.290 nan 0.000 0.497 562 G N 0.315 109.139 108.800 0.041 0.000 2.298 562 G HA2 0.331 4.291 3.960 0.000 0.000 0.263 562 G HA3 0.331 4.291 3.960 0.000 0.000 0.263 562 G C 1.106 176.035 174.900 0.048 0.000 1.229 562 G CA 0.375 45.490 45.100 0.025 0.000 0.976 562 G HN 0.693 nan 8.290 nan 0.000 0.459 563 G N 1.676 110.497 108.800 0.035 0.000 2.168 563 G HA2 -0.326 3.634 3.960 0.000 0.000 0.263 563 G HA3 -0.326 3.634 3.960 0.000 0.000 0.263 563 G C 0.445 175.394 174.900 0.082 0.000 0.977 563 G CA 0.675 45.799 45.100 0.040 0.000 0.659 563 G HN 1.104 nan 8.290 nan 0.000 0.533 564 Y N 1.814 122.104 120.300 -0.017 0.000 2.650 564 Y HA 0.357 4.907 4.550 0.000 0.000 0.331 564 Y C 0.834 176.748 175.900 0.024 0.000 1.165 564 Y CA 0.306 58.403 58.100 -0.004 0.000 1.473 564 Y CB 0.437 38.888 38.460 -0.014 0.000 1.224 564 Y HN 0.345 nan 8.280 nan 0.000 0.533 565 E N 7.051 127.218 120.200 -0.055 0.000 1.861 565 E HA 0.109 4.459 4.350 0.000 0.000 0.263 565 E C -1.181 175.460 176.600 0.068 0.000 1.137 565 E CA -0.481 55.936 56.400 0.028 0.000 0.944 565 E CB 0.315 29.997 29.700 -0.029 0.000 1.092 565 E HN 0.418 nan 8.360 nan 0.000 0.420 566 L N 5.156 126.556 121.223 0.295 0.000 2.278 566 L HA 0.327 4.667 4.340 0.000 0.000 0.287 566 L C -2.574 174.435 176.870 0.231 0.000 1.072 566 L CA -2.181 52.856 54.840 0.327 0.000 0.819 566 L CB 0.439 42.704 42.059 0.344 0.000 1.176 566 L HN 0.136 nan 8.230 nan 0.000 0.435 567 P HA 0.082 nan 4.420 nan 0.000 0.276 567 P C 0.559 178.047 177.300 0.314 0.000 1.243 567 P CA -0.211 63.023 63.100 0.224 0.000 0.768 567 P CB 1.099 32.923 31.700 0.208 0.000 0.856 568 V N 0.639 120.683 119.914 0.215 0.000 3.125 568 V HA 0.250 4.370 4.120 0.000 0.000 0.249 568 V C 0.559 176.682 176.094 0.048 0.000 1.113 568 V CA 0.718 63.078 62.300 0.101 0.000 1.106 568 V CB -0.012 31.703 31.823 -0.179 0.000 0.768 568 V HN 0.524 nan 8.190 nan 0.000 0.468 569 S N 1.091 116.863 115.700 0.120 0.000 2.626 569 S HA 0.769 5.239 4.470 0.000 0.000 0.275 569 S C -0.952 173.759 174.600 0.184 0.000 1.175 569 S CA -0.664 57.606 58.200 0.116 0.000 0.982 569 S CB 1.150 64.394 63.200 0.074 0.000 1.093 569 S HN 0.636 nan 8.310 nan 0.000 0.472 570 M N 2.818 122.569 119.600 0.253 0.000 2.520 570 M HA 0.764 5.244 4.480 0.000 0.000 0.280 570 M C -1.722 174.864 176.300 0.477 0.000 1.232 570 M CA -0.757 54.746 55.300 0.338 0.000 0.892 570 M CB 2.216 35.058 32.600 0.404 0.000 1.728 570 M HN 0.492 nan 8.290 nan 0.000 0.475 571 D N 0.618 121.289 120.400 0.451 0.000 2.692 571 D HA 0.651 5.291 4.640 0.000 0.000 0.290 571 D C -2.007 174.507 176.300 0.356 0.000 1.281 571 D CA -0.391 53.952 54.000 0.573 0.000 0.804 571 D CB 3.007 44.187 40.800 0.633 0.000 1.331 571 D HN 0.851 nan 8.370 nan 0.000 0.432 572 I N 0.837 121.610 120.570 0.339 0.000 2.689 572 I HA 0.631 4.801 4.170 0.000 0.000 0.299 572 I C -1.583 174.593 176.117 0.098 0.000 1.059 572 I CA -0.905 60.447 61.300 0.085 0.000 1.055 572 I CB 1.793 39.714 38.000 -0.132 0.000 1.243 572 I HN 0.297 nan 8.210 nan 0.000 0.425 573 F N 6.434 126.251 119.950 -0.223 0.000 2.529 573 F HA 0.522 5.049 4.527 0.000 0.000 0.320 573 F C -0.446 175.305 175.800 -0.081 0.000 1.118 573 F CA -0.755 57.051 58.000 -0.323 0.000 0.915 573 F CB 1.310 39.703 39.000 -1.013 0.000 1.161 573 F HN 0.409 nan 8.300 nan 0.000 0.445 574 R N 3.910 124.234 120.500 -0.294 0.000 2.220 574 R HA 0.310 4.650 4.340 0.000 0.000 0.340 574 R C 1.261 177.618 176.300 0.095 0.000 1.076 574 R CA 0.496 56.569 56.100 -0.044 0.000 0.920 574 R CB 0.740 31.078 30.300 0.064 0.000 1.062 574 R HN 0.988 nan 8.270 nan 0.000 0.469 575 G N 4.942 113.907 108.800 0.273 0.000 2.545 575 G HA2 -0.384 3.576 3.960 0.000 0.000 0.222 575 G HA3 -0.384 3.576 3.960 0.000 0.000 0.222 575 G C 1.240 176.378 174.900 0.397 0.000 1.126 575 G CA 1.038 46.471 45.100 0.556 0.000 0.754 575 G HN 0.791 nan 8.290 nan 0.000 0.583 576 R N -0.579 119.979 120.500 0.096 0.000 2.249 576 R HA -0.059 4.281 4.340 0.000 0.000 0.230 576 R C 1.043 177.278 176.300 -0.109 0.000 1.121 576 R CA 1.204 57.285 56.100 -0.033 0.000 0.997 576 R CB -0.556 29.665 30.300 -0.133 0.000 0.867 576 R HN 0.502 nan 8.270 nan 0.000 0.465 577 Y N 0.372 120.821 120.300 0.249 0.000 2.625 577 Y HA 0.304 4.854 4.550 0.000 0.000 0.285 577 Y C 2.138 178.166 175.900 0.213 0.000 1.168 577 Y CA -0.706 57.514 58.100 0.200 0.000 1.250 577 Y CB 0.168 38.785 38.460 0.262 0.000 1.130 577 Y HN -0.026 nan 8.280 nan 0.000 0.526 578 R N 1.185 121.947 120.500 0.436 0.000 2.091 578 R HA -0.192 4.148 4.340 0.000 0.000 0.238 578 R C 1.406 177.719 176.300 0.023 0.000 1.136 578 R CA 1.856 58.140 56.100 0.306 0.000 0.959 578 R CB 0.159 30.499 30.300 0.068 0.000 0.856 578 R HN 0.322 nan 8.270 nan 0.000 0.437 579 K N -1.422 118.976 120.400 -0.005 0.000 2.202 579 K HA 0.034 4.354 4.320 0.000 0.000 0.201 579 K C -0.126 176.425 176.600 -0.081 0.000 1.051 579 K CA 0.482 56.733 56.287 -0.060 0.000 0.977 579 K CB 0.431 32.907 32.500 -0.039 0.000 0.792 579 K HN 0.013 nan 8.250 nan 0.000 0.469 580 D N -1.226 119.149 120.400 -0.041 0.000 2.891 580 D HA 0.108 4.748 4.640 0.000 0.000 0.224 580 D C -0.060 176.297 176.300 0.094 0.000 1.321 580 D CA -0.506 53.476 54.000 -0.030 0.000 0.929 580 D CB 0.870 41.701 40.800 0.052 0.000 1.551 580 D HN -0.217 nan 8.370 nan 0.000 0.574 581 F N 2.036 122.099 119.950 0.188 0.000 2.216 581 F HA -0.002 4.525 4.527 0.000 0.000 0.300 581 F C 2.428 178.209 175.800 -0.032 0.000 1.085 581 F CA 1.254 59.274 58.000 0.034 0.000 1.326 581 F CB -0.495 38.396 39.000 -0.182 0.000 1.027 581 F HN 0.509 nan 8.300 nan 0.000 0.497 582 A N -1.286 121.665 122.820 0.218 0.000 2.021 582 A HA 0.011 4.331 4.320 0.000 0.000 0.216 582 A C 1.031 178.726 177.584 0.184 0.000 1.163 582 A CA 0.756 52.871 52.037 0.130 0.000 0.676 582 A CB -0.080 18.973 19.000 0.089 0.000 0.818 582 A HN -0.034 nan 8.150 nan 0.000 0.453 583 K N 1.233 121.764 120.400 0.219 0.000 2.579 583 K HA 0.323 4.643 4.320 0.000 0.000 0.225 583 K C -3.156 173.580 176.600 0.228 0.000 0.992 583 K CA -2.046 54.357 56.287 0.194 0.000 1.018 583 K CB 1.591 34.161 32.500 0.116 0.000 1.249 583 K HN 0.198 nan 8.250 nan 0.000 0.489 584 P HA 0.201 nan 4.420 nan 0.000 0.271 584 P C -0.636 176.767 177.300 0.171 0.000 1.216 584 P CA -0.060 63.159 63.100 0.198 0.000 0.776 584 P CB 1.280 33.072 31.700 0.154 0.000 0.881 585 E N 0.380 120.593 120.200 0.022 0.000 2.356 585 E HA 0.539 4.889 4.350 0.000 0.000 0.275 585 E C -0.685 175.581 176.600 -0.557 0.000 0.904 585 E CA -1.124 55.094 56.400 -0.303 0.000 0.757 585 E CB 2.411 32.011 29.700 -0.167 0.000 1.232 585 E HN 0.486 nan 8.360 nan 0.000 0.442 586 A N 2.832 124.971 122.820 -1.135 0.000 2.483 586 A HA 0.255 4.575 4.320 0.000 0.000 0.238 586 A C -0.187 177.250 177.584 -0.246 0.000 1.070 586 A CA 0.074 51.634 52.037 -0.794 0.000 0.770 586 A CB 0.130 18.679 19.000 -0.751 0.000 1.008 586 A HN 0.525 nan 8.150 nan 0.000 0.497 587 L N 0.972 122.163 121.223 -0.052 0.000 2.357 587 L HA 0.299 4.639 4.340 0.000 0.000 0.273 587 L C 0.476 177.360 176.870 0.023 0.000 1.080 587 L CA -0.660 54.204 54.840 0.039 0.000 0.803 587 L CB 1.105 43.264 42.059 0.167 0.000 1.174 587 L HN 0.810 nan 8.230 nan 0.000 0.443 588 Q N 4.250 124.065 119.800 0.025 0.000 2.296 588 Q HA 0.212 4.552 4.340 0.000 0.000 0.263 588 Q C -2.362 173.667 176.000 0.049 0.000 1.026 588 Q CA -1.392 54.422 55.803 0.018 0.000 0.912 588 Q CB 0.824 29.565 28.738 0.005 0.000 1.198 588 Q HN 0.156 nan 8.270 nan 0.000 0.407 589 P HA 0.001 nan 4.420 nan 0.000 0.268 589 P C -0.762 176.570 177.300 0.052 0.000 1.204 589 P CA 0.300 63.433 63.100 0.055 0.000 0.768 589 P CB 0.579 32.303 31.700 0.040 0.000 0.842 590 D N -1.112 119.328 120.400 0.068 0.000 3.079 590 D HA -0.192 4.448 4.640 0.000 0.000 0.214 590 D C 0.095 176.428 176.300 0.055 0.000 1.145 590 D CA 1.501 55.537 54.000 0.061 0.000 0.958 590 D CB -1.374 39.451 40.800 0.043 0.000 1.117 590 D HN 0.525 nan 8.370 nan 0.000 0.416 591 A N 0.243 123.099 122.820 0.060 0.000 2.301 591 A HA 0.558 4.878 4.320 0.000 0.000 0.312 591 A C 0.495 178.116 177.584 0.061 0.000 1.182 591 A CA -0.138 51.924 52.037 0.041 0.000 0.826 591 A CB 0.991 20.006 19.000 0.025 0.000 1.134 591 A HN -0.019 nan 8.150 nan 0.000 0.501 592 T N 3.484 118.058 114.554 0.034 0.000 2.737 592 T HA 0.450 4.800 4.350 0.000 0.000 0.296 592 T C -0.078 174.654 174.700 0.053 0.000 0.922 592 T CA 0.453 62.583 62.100 0.050 0.000 1.079 592 T CB -0.498 68.360 68.868 -0.017 0.000 0.892 592 T HN 0.411 nan 8.240 nan 0.000 0.514 593 L N 2.641 123.891 121.223 0.044 0.000 2.330 593 L HA 0.460 4.800 4.340 0.000 0.000 0.271 593 L C 0.431 177.173 176.870 -0.213 0.000 1.013 593 L CA -1.101 53.677 54.840 -0.104 0.000 0.816 593 L CB 1.642 43.562 42.059 -0.232 0.000 1.287 593 L HN 0.633 nan 8.230 nan 0.000 0.435 594 H N 1.576 120.369 119.070 -0.462 0.000 2.594 594 H HA 0.349 4.905 4.556 0.000 0.000 0.304 594 H C -1.574 173.349 175.328 -0.675 0.000 1.068 594 H CA -0.516 55.142 56.048 -0.648 0.000 1.308 594 H CB 0.637 30.097 29.762 -0.504 0.000 1.409 594 H HN 0.405 nan 8.280 nan 0.000 0.460 595 Y N 3.134 123.151 120.300 -0.472 0.000 2.393 595 Y HA 0.212 4.762 4.550 0.000 0.000 0.341 595 Y C -0.372 175.246 175.900 -0.471 0.000 0.988 595 Y CA -0.821 56.993 58.100 -0.476 0.000 1.078 595 Y CB 1.582 39.800 38.460 -0.402 0.000 1.203 595 Y HN 0.689 nan 8.280 nan 0.000 0.453 596 H N 4.406 123.249 119.070 -0.378 0.000 3.172 596 H HA 0.541 5.097 4.556 0.000 0.000 0.322 596 H C -1.737 173.527 175.328 -0.107 0.000 1.003 596 H CA -1.065 54.776 56.048 -0.345 0.000 1.466 596 H CB 0.497 29.996 29.762 -0.440 0.000 1.673 596 H HN 0.507 nan 8.280 nan 0.000 0.512 597 F N 1.063 120.762 119.950 -0.419 0.000 2.654 597 F HA 0.524 5.051 4.527 0.000 0.000 0.308 597 F C -0.686 175.070 175.800 -0.073 0.000 1.108 597 F CA -1.154 56.716 58.000 -0.216 0.000 0.957 597 F CB 0.933 39.694 39.000 -0.398 0.000 1.309 597 F HN 0.368 nan 8.300 nan 0.000 0.446 598 T N 0.995 115.742 114.554 0.321 0.000 2.910 598 T HA 0.676 5.026 4.350 0.000 0.000 0.293 598 T C -0.373 174.575 174.700 0.413 0.000 1.015 598 T CA -0.566 61.685 62.100 0.251 0.000 1.094 598 T CB 1.099 70.130 68.868 0.271 0.000 0.968 598 T HN 0.708 nan 8.240 nan 0.000 0.521 599 L N 2.320 123.671 121.223 0.214 0.000 2.331 599 L HA 0.538 4.878 4.340 0.000 0.000 0.268 599 L C -2.202 174.777 176.870 0.182 0.000 1.015 599 L CA -3.099 51.892 54.840 0.252 0.000 0.807 599 L CB 1.265 43.409 42.059 0.141 0.000 1.293 599 L HN 0.423 nan 8.230 nan 0.000 0.451 600 P HA -0.003 nan 4.420 nan 0.000 0.266 600 P C -0.740 176.574 177.300 0.022 0.000 1.193 600 P CA -0.146 63.010 63.100 0.093 0.000 0.770 600 P CB 0.412 32.163 31.700 0.084 0.000 0.836 601 A N 2.563 125.376 122.820 -0.012 0.000 2.483 601 A HA 0.421 4.741 4.320 0.000 0.000 0.238 601 A C 0.220 177.768 177.584 -0.060 0.000 1.070 601 A CA 0.066 52.104 52.037 0.001 0.000 0.770 601 A CB -0.332 18.708 19.000 0.067 0.000 1.008 601 A HN 0.466 nan 8.150 nan 0.000 0.497 602 V N -0.444 119.466 119.914 -0.006 0.000 2.962 602 V HA 0.838 4.958 4.120 0.000 0.000 0.313 602 V C -0.633 175.466 176.094 0.009 0.000 1.099 602 V CA -0.886 61.380 62.300 -0.057 0.000 0.971 602 V CB 2.141 33.957 31.823 -0.012 0.000 1.028 602 V HN 0.890 nan 8.190 nan 0.000 0.430 603 N N 1.089 119.756 118.700 -0.055 0.000 2.710 603 N HA 0.458 5.198 4.740 0.000 0.000 0.244 603 N C -1.253 174.236 175.510 -0.035 0.000 1.321 603 N CA -0.168 52.875 53.050 -0.012 0.000 0.758 603 N CB 0.621 39.071 38.487 -0.062 0.000 1.284 603 N HN 1.127 nan 8.380 nan 0.000 0.530 604 H N 0.180 119.152 119.070 -0.163 0.000 2.949 604 H HA 0.770 5.326 4.556 0.000 0.000 0.356 604 H C -1.471 173.700 175.328 -0.261 0.000 1.212 604 H CA -0.664 55.222 56.048 -0.270 0.000 1.136 604 H CB 1.716 31.235 29.762 -0.405 0.000 1.869 604 H HN -0.022 nan 8.280 nan 0.000 0.556 605 V N 3.169 122.522 119.914 -0.937 0.000 2.524 605 V HA 0.258 4.378 4.120 0.000 0.000 0.297 605 V C -1.022 174.585 176.094 -0.810 0.000 1.035 605 V CA -0.647 61.290 62.300 -0.605 0.000 0.867 605 V CB 1.091 32.696 31.823 -0.364 0.000 1.004 605 V HN 0.575 nan 8.190 nan 0.000 0.426 606 F N 3.812 123.612 119.950 -0.249 0.000 2.368 606 F HA 0.665 5.192 4.527 0.000 0.000 0.362 606 F C 1.024 176.690 175.800 -0.222 0.000 1.137 606 F CA -0.147 57.748 58.000 -0.174 0.000 1.161 606 F CB 0.834 39.869 39.000 0.059 0.000 1.265 606 F HN 0.601 nan 8.300 nan 0.000 0.530 607 A N 4.160 126.767 122.820 -0.355 0.000 2.310 607 A HA 0.352 4.672 4.320 0.000 0.000 0.260 607 A C 0.398 178.010 177.584 0.047 0.000 1.112 607 A CA -0.756 51.160 52.037 -0.203 0.000 0.804 607 A CB 0.363 19.185 19.000 -0.296 0.000 1.081 607 A HN 0.684 nan 8.150 nan 0.000 0.499 608 K N -0.481 119.973 120.400 0.090 0.000 2.448 608 K HA 0.353 4.673 4.320 0.000 0.000 0.278 608 K C 1.077 177.809 176.600 0.220 0.000 1.009 608 K CA 1.062 57.428 56.287 0.132 0.000 0.995 608 K CB 0.216 32.767 32.500 0.085 0.000 0.917 608 K HN 1.353 nan 8.250 nan 0.000 0.481 609 G N 1.622 110.533 108.800 0.184 0.000 2.217 609 G HA2 -0.234 3.726 3.960 0.000 0.000 0.246 609 G HA3 -0.234 3.726 3.960 0.000 0.000 0.246 609 G C 0.164 175.156 174.900 0.153 0.000 0.990 609 G CA -0.204 44.984 45.100 0.147 0.000 0.627 609 G HN 0.751 nan 8.290 nan 0.000 0.522 610 H N 0.124 119.256 119.070 0.104 0.000 2.497 610 H HA 0.695 5.251 4.556 0.000 0.000 0.331 610 H C 0.565 175.969 175.328 0.127 0.000 1.457 610 H CA -0.188 55.945 56.048 0.142 0.000 1.459 610 H CB 0.849 30.741 29.762 0.215 0.000 1.728 610 H HN 0.240 nan 8.280 nan 0.000 0.691 611 R N 0.123 120.783 120.500 0.267 0.000 2.808 611 R HA 0.456 4.796 4.340 0.000 0.000 0.272 611 R C -0.868 175.495 176.300 0.105 0.000 0.995 611 R CA -0.810 55.373 56.100 0.140 0.000 0.917 611 R CB 2.000 32.350 30.300 0.083 0.000 1.217 611 R HN 0.390 nan 8.270 nan 0.000 0.471 612 I N 2.199 122.722 120.570 -0.079 0.000 2.392 612 I HA 0.440 4.610 4.170 0.000 0.000 0.295 612 I C -0.154 175.904 176.117 -0.099 0.000 0.985 612 I CA -0.482 60.657 61.300 -0.268 0.000 1.221 612 I CB 1.707 39.376 38.000 -0.553 0.000 1.366 612 I HN 0.424 nan 8.210 nan 0.000 0.467 613 M N 6.529 126.111 119.600 -0.029 0.000 2.446 613 M HA 0.648 5.128 4.480 0.000 0.000 0.294 613 M C -2.110 174.214 176.300 0.041 0.000 1.158 613 M CA -0.574 54.742 55.300 0.026 0.000 0.899 613 M CB 2.335 34.973 32.600 0.064 0.000 1.687 613 M HN 0.307 nan 8.290 nan 0.000 0.455 614 V N 3.755 123.713 119.914 0.073 0.000 2.540 614 V HA 0.497 4.617 4.120 0.000 0.000 0.302 614 V C -0.930 175.254 176.094 0.150 0.000 1.035 614 V CA -0.522 61.828 62.300 0.083 0.000 0.873 614 V CB 2.095 33.934 31.823 0.026 0.000 0.992 614 V HN 0.877 nan 8.190 nan 0.000 0.428 615 Q N 4.107 123.971 119.800 0.106 0.000 2.340 615 Q HA 0.701 5.041 4.340 0.000 0.000 0.268 615 Q C -1.397 174.639 176.000 0.060 0.000 1.031 615 Q CA -0.514 55.339 55.803 0.082 0.000 0.804 615 Q CB 3.034 31.796 28.738 0.040 0.000 1.286 615 Q HN 0.629 nan 8.270 nan 0.000 0.448 616 I N 2.559 123.162 120.570 0.054 0.000 2.545 616 I HA 0.361 4.531 4.170 0.000 0.000 0.292 616 I C -0.360 175.695 176.117 -0.103 0.000 1.040 616 I CA -0.541 60.793 61.300 0.057 0.000 1.068 616 I CB 1.929 40.048 38.000 0.198 0.000 1.251 616 I HN 0.631 nan 8.210 nan 0.000 0.424 617 Q N 2.792 122.563 119.800 -0.048 0.000 2.693 617 Q HA 0.570 4.910 4.340 0.000 0.000 0.306 617 Q C -1.204 174.860 176.000 0.106 0.000 0.969 617 Q CA -0.892 54.849 55.803 -0.103 0.000 0.757 617 Q CB 1.997 30.648 28.738 -0.145 0.000 1.494 617 Q HN 0.406 nan 8.270 nan 0.000 0.459 618 S N 0.027 115.803 115.700 0.126 0.000 2.846 618 S HA 0.293 4.763 4.470 0.000 0.000 0.249 618 S C -0.763 173.835 174.600 -0.004 0.000 1.028 618 S CA 0.263 58.458 58.200 -0.009 0.000 1.043 618 S CB 0.545 63.675 63.200 -0.117 0.000 0.990 618 S HN 0.631 nan 8.310 nan 0.000 0.564 619 S N -0.111 115.632 115.700 0.072 0.000 2.570 619 S HA 0.774 5.244 4.470 0.000 0.000 0.270 619 S C -2.185 172.615 174.600 0.334 0.000 1.149 619 S CA -0.660 57.648 58.200 0.180 0.000 0.837 619 S CB 1.692 64.993 63.200 0.168 0.000 1.124 619 S HN 0.229 nan 8.310 nan 0.000 0.465 620 W N 2.047 123.490 121.300 0.239 0.000 2.055 620 W HA 0.532 5.192 4.660 0.000 0.000 0.291 620 W C -2.262 174.434 176.519 0.295 0.000 1.037 620 W CA -1.578 55.934 57.345 0.278 0.000 1.061 620 W CB 0.918 30.534 29.460 0.260 0.000 0.994 620 W HN 0.688 nan 8.180 nan 0.000 0.273 621 F N 5.758 125.900 119.950 0.319 0.000 2.522 621 F HA 0.677 5.204 4.527 0.000 0.000 0.324 621 F C -1.371 174.594 175.800 0.276 0.000 1.077 621 F CA -2.612 55.480 58.000 0.153 0.000 0.944 621 F CB 2.159 41.214 39.000 0.092 0.000 1.175 621 F HN -0.071 nan 8.300 nan 0.000 0.468 622 P HA 0.018 nan 4.420 nan 0.000 0.257 622 P C 1.265 177.999 177.300 -0.943 0.000 1.325 622 P CA 0.286 62.534 63.100 -1.420 0.000 0.850 622 P CB 0.234 31.158 31.700 -1.292 0.000 1.324 623 L N -0.194 120.447 121.223 -0.971 0.000 2.012 623 L HA -0.022 4.318 4.340 0.000 0.000 0.210 623 L C 0.288 176.534 176.870 -1.039 0.000 1.073 623 L CA 1.760 55.873 54.840 -1.211 0.000 0.748 623 L CB -1.121 39.680 42.059 -2.097 0.000 0.891 623 L HN -0.121 nan 8.230 nan 0.000 0.431 624 Y N 0.610 120.648 120.300 -0.437 0.000 2.352 624 Y HA 0.327 4.877 4.550 0.000 0.000 0.339 624 Y C 0.005 175.913 175.900 0.012 0.000 0.992 624 Y CA -1.970 56.015 58.100 -0.191 0.000 1.100 624 Y CB 0.564 39.022 38.460 -0.004 0.000 1.192 624 Y HN 0.204 nan 8.280 nan 0.000 0.458 625 D N 2.168 122.708 120.400 0.234 0.000 2.423 625 D HA 0.022 4.662 4.640 0.000 0.000 0.238 625 D C -0.344 176.188 176.300 0.387 0.000 1.142 625 D CA -0.308 53.919 54.000 0.379 0.000 0.884 625 D CB 0.692 41.763 40.800 0.452 0.000 1.199 625 D HN 0.475 nan 8.370 nan 0.000 0.438 626 R N 1.197 121.933 120.500 0.394 0.000 2.491 626 R HA 0.128 4.468 4.340 0.000 0.000 0.283 626 R C 0.542 176.987 176.300 0.241 0.000 1.072 626 R CA -0.551 55.707 56.100 0.264 0.000 1.048 626 R CB 0.303 30.687 30.300 0.140 0.000 0.983 626 R HN 0.459 nan 8.270 nan 0.000 0.450 627 N N 3.690 122.467 118.700 0.130 0.000 2.458 627 N HA 0.070 4.810 4.740 0.000 0.000 0.270 627 N C -1.878 173.647 175.510 0.026 0.000 1.102 627 N CA -1.876 51.196 53.050 0.037 0.000 0.967 627 N CB 1.381 39.847 38.487 -0.035 0.000 1.078 627 N HN 0.268 nan 8.380 nan 0.000 0.471 628 P HA -0.073 nan 4.420 nan 0.000 0.225 628 P C -0.371 176.860 177.300 -0.115 0.000 1.148 628 P CA 0.911 63.838 63.100 -0.287 0.000 0.779 628 P CB 0.194 31.515 31.700 -0.631 0.000 0.780 629 Q N -2.499 117.253 119.800 -0.080 0.000 2.503 629 Q HA -0.207 4.133 4.340 0.000 0.000 0.267 629 Q C 0.062 176.049 176.000 -0.022 0.000 1.030 629 Q CA 0.829 56.605 55.803 -0.045 0.000 1.041 629 Q CB -1.782 26.936 28.738 -0.033 0.000 1.406 629 Q HN 0.334 nan 8.270 nan 0.000 0.524 630 K N 0.208 120.585 120.400 -0.039 0.000 2.553 630 K HA 0.409 4.729 4.320 0.000 0.000 0.250 630 K C -1.315 175.294 176.600 0.015 0.000 0.953 630 K CA -0.766 55.521 56.287 -0.001 0.000 0.800 630 K CB 1.016 33.491 32.500 -0.042 0.000 1.243 630 K HN 0.004 nan 8.250 nan 0.000 0.435 631 F N 5.521 125.438 119.950 -0.056 0.000 2.541 631 F HA 0.219 4.746 4.527 0.000 0.000 0.378 631 F C -0.316 175.449 175.800 -0.058 0.000 1.068 631 F CA 0.190 58.156 58.000 -0.058 0.000 1.199 631 F CB 0.557 39.534 39.000 -0.039 0.000 1.091 631 F HN 0.233 nan 8.300 nan 0.000 0.555 632 V N 4.718 124.282 119.914 -0.582 0.000 2.914 632 V HA 0.531 4.651 4.120 0.000 0.000 0.314 632 V C -2.203 173.503 176.094 -0.647 0.000 1.084 632 V CA -1.915 60.128 62.300 -0.427 0.000 0.963 632 V CB 1.455 33.119 31.823 -0.265 0.000 1.025 632 V HN 0.525 nan 8.190 nan 0.000 0.432 633 P HA -0.074 nan 4.420 nan 0.000 0.216 633 P C 0.159 177.310 177.300 -0.249 0.000 1.153 633 P CA 1.509 64.441 63.100 -0.279 0.000 0.858 633 P CB 0.101 31.734 31.700 -0.111 0.000 0.789 634 N N -1.169 117.414 118.700 -0.195 0.000 2.533 634 N HA 0.172 4.912 4.740 0.000 0.000 0.289 634 N C 0.425 175.860 175.510 -0.126 0.000 1.103 634 N CA -0.397 52.567 53.050 -0.142 0.000 0.877 634 N CB 0.759 39.190 38.487 -0.094 0.000 1.419 634 N HN -0.205 nan 8.380 nan 0.000 0.517 635 I N 2.368 122.826 120.570 -0.186 0.000 2.756 635 I HA -0.158 4.012 4.170 0.000 0.000 0.262 635 I C 1.207 177.316 176.117 -0.014 0.000 1.225 635 I CA 0.897 62.112 61.300 -0.141 0.000 1.472 635 I CB -0.141 37.762 38.000 -0.161 0.000 1.094 635 I HN 0.477 nan 8.210 nan 0.000 0.454 636 F N 0.751 120.754 119.950 0.088 0.000 2.234 636 F HA -0.177 4.350 4.527 0.000 0.000 0.299 636 F C 1.612 177.544 175.800 0.220 0.000 1.087 636 F CA 0.716 58.828 58.000 0.187 0.000 1.340 636 F CB -0.035 39.061 39.000 0.160 0.000 1.031 636 F HN 0.102 nan 8.300 nan 0.000 0.500 637 D N 0.491 121.070 120.400 0.298 0.000 2.358 637 D HA 0.182 4.822 4.640 0.000 0.000 0.224 637 D C 0.677 177.066 176.300 0.148 0.000 1.123 637 D CA 0.134 54.276 54.000 0.238 0.000 0.833 637 D CB -0.222 40.688 40.800 0.184 0.000 0.946 637 D HN 0.029 nan 8.370 nan 0.000 0.505 638 A N 0.913 123.808 122.820 0.125 0.000 2.520 638 A HA 0.114 4.434 4.320 0.000 0.000 0.235 638 A C 0.631 178.308 177.584 0.155 0.000 1.065 638 A CA 0.324 52.382 52.037 0.035 0.000 0.764 638 A CB 0.477 19.404 19.000 -0.122 0.000 1.002 638 A HN -0.006 nan 8.150 nan 0.000 0.502 639 K N 2.274 122.735 120.400 0.102 0.000 2.166 639 K HA 0.388 4.708 4.320 0.000 0.000 0.245 639 K C -2.027 174.731 176.600 0.264 0.000 0.967 639 K CA -1.872 54.512 56.287 0.162 0.000 0.863 639 K CB 1.151 33.704 32.500 0.089 0.000 1.107 639 K HN 0.281 nan 8.250 nan 0.000 0.436 640 P HA -0.251 nan 4.420 nan 0.000 0.217 640 P C 0.736 178.190 177.300 0.256 0.000 1.151 640 P CA 1.408 64.665 63.100 0.262 0.000 0.849 640 P CB 0.127 31.897 31.700 0.116 0.000 0.787 641 A N -0.661 122.248 122.820 0.148 0.000 2.119 641 A HA -0.149 4.171 4.320 0.000 0.000 0.217 641 A C 1.772 179.399 177.584 0.072 0.000 1.153 641 A CA 1.475 53.571 52.037 0.098 0.000 0.692 641 A CB -1.016 18.020 19.000 0.061 0.000 0.799 641 A HN 0.090 nan 8.150 nan 0.000 0.458 642 D N -1.085 119.335 120.400 0.033 0.000 2.224 642 D HA -0.031 4.609 4.640 0.000 0.000 0.205 642 D C -0.243 175.963 176.300 -0.157 0.000 0.965 642 D CA 0.599 54.536 54.000 -0.106 0.000 0.852 642 D CB -0.302 40.359 40.800 -0.231 0.000 0.947 642 D HN 0.552 nan 8.370 nan 0.000 0.494 643 Y N 1.266 121.571 120.300 0.007 0.000 2.605 643 Y HA 0.131 4.681 4.550 0.000 0.000 0.336 643 Y C 0.764 176.664 175.900 -0.000 0.000 1.111 643 Y CA 0.217 58.315 58.100 -0.003 0.000 1.422 643 Y CB 0.270 38.721 38.460 -0.015 0.000 1.193 643 Y HN -0.332 nan 8.280 nan 0.000 0.526 644 T N 3.075 117.681 114.554 0.088 0.000 2.841 644 T HA 0.438 4.788 4.350 0.000 0.000 0.283 644 T C -0.352 174.384 174.700 0.059 0.000 1.000 644 T CA -0.867 61.269 62.100 0.061 0.000 0.977 644 T CB 1.443 70.328 68.868 0.028 0.000 0.979 644 T HN 0.212 nan 8.240 nan 0.000 0.446 645 V N 2.280 122.228 119.914 0.058 0.000 2.637 645 V HA 0.619 4.739 4.120 0.000 0.000 0.296 645 V C 0.461 176.576 176.094 0.036 0.000 1.046 645 V CA -0.180 62.152 62.300 0.054 0.000 1.066 645 V CB 0.664 32.523 31.823 0.061 0.000 0.968 645 V HN 1.143 nan 8.190 nan 0.000 0.483 646 A N 3.534 126.368 122.820 0.023 0.000 2.498 646 A HA 0.783 5.103 4.320 0.000 0.000 0.298 646 A C -0.344 177.232 177.584 -0.014 0.000 1.075 646 A CA -0.593 51.447 52.037 0.005 0.000 0.714 646 A CB 1.871 20.864 19.000 -0.012 0.000 1.299 646 A HN 0.654 nan 8.150 nan 0.000 0.407 647 T N 2.806 117.352 114.554 -0.013 0.000 2.767 647 T HA 0.501 4.851 4.350 0.000 0.000 0.284 647 T C -0.561 174.099 174.700 -0.068 0.000 0.973 647 T CA -0.330 61.748 62.100 -0.036 0.000 0.996 647 T CB 0.804 69.674 68.868 0.003 0.000 0.927 647 T HN 0.569 nan 8.240 nan 0.000 0.456 648 Q N 1.782 121.451 119.800 -0.219 0.000 2.266 648 Q HA 0.637 4.977 4.340 0.000 0.000 0.261 648 Q C -0.761 175.162 176.000 -0.128 0.000 0.985 648 Q CA -0.690 54.997 55.803 -0.193 0.000 0.873 648 Q CB 2.088 30.488 28.738 -0.564 0.000 1.306 648 Q HN 0.536 nan 8.270 nan 0.000 0.447 649 S N 1.733 117.474 115.700 0.069 0.000 2.672 649 S HA 0.537 5.007 4.470 0.000 0.000 0.291 649 S C -0.530 174.159 174.600 0.148 0.000 1.145 649 S CA -0.579 57.688 58.200 0.112 0.000 1.013 649 S CB 0.697 63.958 63.200 0.101 0.000 1.017 649 S HN 0.371 nan 8.310 nan 0.000 0.487 650 I N 3.025 123.716 120.570 0.202 0.000 2.312 650 I HA 0.324 4.494 4.170 0.000 0.000 0.290 650 I C 0.238 176.457 176.117 0.170 0.000 1.008 650 I CA -0.351 61.062 61.300 0.189 0.000 1.226 650 I CB 0.522 38.679 38.000 0.262 0.000 1.371 650 I HN 0.630 nan 8.210 nan 0.000 0.468 651 H N 5.326 124.423 119.070 0.046 0.000 2.562 651 H HA 0.536 5.092 4.556 0.000 0.000 0.352 651 H C -0.664 174.645 175.328 -0.031 0.000 1.125 651 H CA -0.020 55.995 56.048 -0.055 0.000 1.379 651 H CB 0.552 30.274 29.762 -0.067 0.000 1.464 651 H HN 0.748 nan 8.280 nan 0.000 0.563 652 H N 1.467 120.366 119.070 -0.285 0.000 2.851 652 H HA 0.600 5.156 4.556 0.000 0.000 0.372 652 H C 0.156 175.355 175.328 -0.215 0.000 1.158 652 H CA -0.778 55.161 56.048 -0.182 0.000 1.159 652 H CB 1.180 30.832 29.762 -0.184 0.000 1.757 652 H HN 1.001 nan 8.280 nan 0.000 0.546 653 G N 0.075 108.860 108.800 -0.025 0.000 2.814 653 G HA2 0.317 4.277 3.960 0.000 0.000 0.677 653 G HA3 0.317 4.277 3.960 0.000 0.000 0.677 653 G C 0.484 175.392 174.900 0.012 0.000 1.429 653 G CA 0.367 45.434 45.100 -0.055 0.000 0.868 653 G HN 2.220 nan 8.290 nan 0.000 0.553 654 G N -0.332 108.528 108.800 0.099 0.000 2.569 654 G HA2 -0.155 3.805 3.960 0.000 0.000 0.259 654 G HA3 -0.155 3.805 3.960 0.000 0.000 0.259 654 G C 0.895 175.819 174.900 0.040 0.000 1.263 654 G CA 0.998 46.135 45.100 0.062 0.000 0.928 654 G HN 1.591 nan 8.290 nan 0.000 0.572 655 K N 0.882 121.217 120.400 -0.108 0.000 2.486 655 K HA 0.103 4.423 4.320 0.000 0.000 0.194 655 K C 1.028 177.325 176.600 -0.506 0.000 1.033 655 K CA 1.220 57.383 56.287 -0.206 0.000 1.004 655 K CB 0.176 32.561 32.500 -0.192 0.000 0.798 655 K HN 0.533 nan 8.250 nan 0.000 0.495 656 E N 0.746 120.560 120.200 -0.643 0.000 3.388 656 E HA 0.181 4.531 4.350 0.000 0.000 0.214 656 E C -1.165 174.978 176.600 -0.762 0.000 1.040 656 E CA -0.367 55.191 56.400 -1.403 0.000 1.327 656 E CB 1.225 30.259 29.700 -1.109 0.000 1.243 656 E HN 0.141 nan 8.360 nan 0.000 0.444 657 A N 1.397 123.960 122.820 -0.428 0.000 2.544 657 A HA 0.175 4.495 4.320 0.000 0.000 0.301 657 A C 0.503 178.188 177.584 0.167 0.000 1.368 657 A CA -0.140 51.844 52.037 -0.088 0.000 1.045 657 A CB -0.183 18.643 19.000 -0.289 0.000 1.129 657 A HN 0.098 nan 8.150 nan 0.000 0.540 658 T N 2.612 117.306 114.554 0.234 0.000 2.928 658 T HA 0.402 4.752 4.350 0.000 0.000 0.305 658 T C 0.707 175.433 174.700 0.043 0.000 1.035 658 T CA 1.025 63.257 62.100 0.220 0.000 1.145 658 T CB 0.172 69.102 68.868 0.103 0.000 0.963 658 T HN 1.222 nan 8.240 nan 0.000 0.545 659 S N 2.123 117.795 115.700 -0.048 0.000 2.643 659 S HA 0.647 5.117 4.470 0.000 0.000 0.270 659 S C -1.567 172.902 174.600 -0.219 0.000 1.166 659 S CA -1.104 56.971 58.200 -0.207 0.000 0.815 659 S CB 1.218 64.162 63.200 -0.427 0.000 1.139 659 S HN 0.428 nan 8.310 nan 0.000 0.472 660 I N 2.097 122.518 120.570 -0.248 0.000 2.355 660 I HA 0.319 4.489 4.170 0.000 0.000 0.288 660 I C -0.579 175.419 176.117 -0.198 0.000 0.999 660 I CA -0.667 60.506 61.300 -0.212 0.000 1.163 660 I CB 1.200 39.099 38.000 -0.168 0.000 1.316 660 I HN 0.655 nan 8.210 nan 0.000 0.454 661 L N 7.073 128.191 121.223 -0.176 0.000 2.433 661 L HA 0.266 4.606 4.340 0.000 0.000 0.284 661 L C 0.114 176.935 176.870 -0.082 0.000 1.120 661 L CA -0.104 54.661 54.840 -0.126 0.000 0.879 661 L CB -0.144 41.854 42.059 -0.102 0.000 1.232 661 L HN 0.338 nan 8.230 nan 0.000 0.454 662 L N 6.327 127.528 121.223 -0.037 0.000 2.326 662 L HA 0.320 4.660 4.340 0.000 0.000 0.278 662 L C -1.731 175.146 176.870 0.012 0.000 1.092 662 L CA -1.710 53.140 54.840 0.017 0.000 0.810 662 L CB 1.206 43.321 42.059 0.092 0.000 1.153 662 L HN 0.353 nan 8.230 nan 0.000 0.439 663 P HA 0.092 nan 4.420 nan 0.000 0.231 663 P C -0.336 176.961 177.300 -0.006 0.000 1.811 663 P CA -0.148 62.930 63.100 -0.036 0.000 1.051 663 P CB 0.129 31.782 31.700 -0.080 0.000 1.951 664 V N 3.409 123.328 119.914 0.008 0.000 2.637 664 V HA 0.154 4.274 4.120 0.000 0.000 0.296 664 V C 1.065 177.142 176.094 -0.028 0.000 1.046 664 V CA 0.024 62.328 62.300 0.007 0.000 1.066 664 V CB 1.207 33.013 31.823 -0.028 0.000 0.968 664 V HN 0.320 nan 8.190 nan 0.000 0.483 665 V N 2.276 122.180 119.914 -0.016 0.000 3.040 665 V HA 0.684 4.804 4.120 0.000 0.000 0.312 665 V C -0.401 175.686 176.094 -0.012 0.000 1.115 665 V CA -1.257 61.029 62.300 -0.022 0.000 0.998 665 V CB 1.832 33.645 31.823 -0.017 0.000 1.042 665 V HN 0.735 nan 8.190 nan 0.000 0.433 666 K N 0.000 120.394 120.400 -0.011 0.000 2.780 666 K HA 0.000 4.320 4.320 0.000 0.000 0.191 666 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 666 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 666 K HN 0.000 nan 8.250 nan 0.000 0.543