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 1i43_1_A DATA FIRST_RESID 50 DATA SEQUENCE YASFLNSDGS VAIHAGERLG RGIVTDAITT PVVNTSAYFF NKTSELIDFK DATA SEQUENCE EKRRASFEYG RYGNPTTVVL EEKISALEGA ESTLLMASGM CASTVMLLAL DATA SEQUENCE VPAGGHIVTT TDCYRKTRIF IETILPKMGI TATVIDPADV GALELALNQK DATA SEQUENCE KVNLFFTESP TNPFLRCVDI ELVSKLCHEK GALVCIDGTF ATPLNQKALA DATA SEQUENCE LGADLVLHSA TKFLGGHNDV LAGCISGPLK LVSEIRNLHH ILGGALNPNA DATA SEQUENCE AYLIIRGMKT LHLRVQQQNS TALRMAEILE AHPKVRHVYY PGLQSHPEHH DATA SEQUENCE IAKKQMTGFG GAVSFEVDGD LLTTAKFVDA LKIPYIAPSF GGCESIVDQP DATA SEQUENCE AIMSYWDLSQ SDRAKYGIMD NLVRFSFGVE DFDDLKADIL QALDSI 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 50 Y C 0.000 175.803 175.900 -0.162 0.000 1.272 50 Y CA 0.000 58.038 58.100 -0.103 0.000 1.940 50 Y CB 0.000 38.397 38.460 -0.104 0.000 1.050 51 A N 0.783 123.407 122.820 -0.326 0.000 2.294 51 A HA 0.576 4.896 4.320 -0.000 0.000 0.330 51 A C 0.915 178.201 177.584 -0.498 0.000 1.133 51 A CA 0.232 51.866 52.037 -0.671 0.000 0.836 51 A CB 0.815 19.008 19.000 -1.346 0.000 1.190 51 A HN 0.717 nan 8.150 nan 0.000 0.492 52 S N 0.494 115.942 115.700 -0.420 0.000 2.371 52 S HA -0.094 4.376 4.470 -0.000 0.000 0.221 52 S C 1.476 175.983 174.600 -0.155 0.000 1.036 52 S CA 1.391 59.484 58.200 -0.178 0.000 0.965 52 S CB -0.939 62.244 63.200 -0.029 0.000 0.845 52 S HN 1.045 nan 8.310 nan 0.000 0.475 53 F N 1.740 121.671 119.950 -0.032 0.000 2.494 53 F HA 0.362 4.889 4.527 -0.000 0.000 0.298 53 F C 0.541 176.332 175.800 -0.015 0.000 1.106 53 F CA -0.101 57.882 58.000 -0.028 0.000 1.452 53 F CB -0.733 38.241 39.000 -0.043 0.000 1.085 53 F HN 0.035 nan 8.300 nan 0.000 0.569 54 L N 2.437 123.424 121.223 -0.392 0.000 2.297 54 L HA 0.326 4.666 4.340 -0.000 0.000 0.277 54 L C 0.336 177.137 176.870 -0.115 0.000 1.040 54 L CA -0.249 54.473 54.840 -0.196 0.000 0.867 54 L CB 0.563 42.465 42.059 -0.261 0.000 1.244 54 L HN 0.167 nan 8.230 nan 0.000 0.433 55 N N 0.255 118.928 118.700 -0.046 0.000 2.368 55 N HA -0.010 4.730 4.740 -0.000 0.000 0.178 55 N C 0.718 176.213 175.510 -0.025 0.000 1.076 55 N CA 0.085 53.116 53.050 -0.033 0.000 0.889 55 N CB 0.924 39.403 38.487 -0.013 0.000 1.040 55 N HN 0.443 nan 8.380 nan 0.000 0.463 56 S N 0.708 116.396 115.700 -0.020 0.000 2.610 56 S HA 0.135 4.605 4.470 -0.000 0.000 0.273 56 S C 0.632 175.200 174.600 -0.052 0.000 1.274 56 S CA -0.513 57.673 58.200 -0.025 0.000 1.023 56 S CB 1.336 64.531 63.200 -0.010 0.000 0.962 56 S HN -0.035 nan 8.310 nan 0.000 0.523 57 D N 3.513 123.878 120.400 -0.057 0.000 2.178 57 D HA 0.004 4.644 4.640 -0.000 0.000 0.201 57 D C 1.960 178.166 176.300 -0.157 0.000 0.980 57 D CA 1.433 55.385 54.000 -0.081 0.000 0.842 57 D CB -0.702 40.064 40.800 -0.057 0.000 0.948 57 D HN 0.748 nan 8.370 nan 0.000 0.472 58 G N 0.280 108.944 108.800 -0.226 0.000 2.418 58 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 58 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 58 G C 1.822 176.414 174.900 -0.513 0.000 1.158 58 G CA 0.972 45.668 45.100 -0.674 0.000 0.771 58 G HN 0.244 nan 8.290 nan 0.000 0.545 59 S N 0.019 115.596 115.700 -0.205 0.000 2.402 59 S HA -0.070 4.400 4.470 -0.000 0.000 0.229 59 S C 2.426 177.031 174.600 0.009 0.000 1.021 59 S CA 0.977 59.160 58.200 -0.027 0.000 0.974 59 S CB -0.104 63.119 63.200 0.038 0.000 0.800 59 S HN 0.184 nan 8.310 nan 0.000 0.484 60 V N 2.077 121.952 119.914 -0.065 0.000 2.283 60 V HA -0.123 3.997 4.120 -0.000 0.000 0.243 60 V C 2.658 178.679 176.094 -0.121 0.000 1.039 60 V CA 1.589 63.847 62.300 -0.071 0.000 1.016 60 V CB -1.210 30.564 31.823 -0.082 0.000 0.650 60 V HN 0.534 nan 8.190 nan 0.000 0.449 61 A N -0.699 122.030 122.820 -0.152 0.000 2.139 61 A HA -0.176 4.143 4.320 -0.000 0.000 0.221 61 A C 2.075 179.569 177.584 -0.150 0.000 1.159 61 A CA 1.884 53.832 52.037 -0.148 0.000 0.662 61 A CB -0.528 18.390 19.000 -0.136 0.000 0.796 61 A HN 0.593 nan 8.150 nan 0.000 0.463 62 I N -2.982 117.490 120.570 -0.163 0.000 2.685 62 I HA -0.005 4.165 4.170 -0.000 0.000 0.251 62 I C 1.782 177.709 176.117 -0.316 0.000 1.102 62 I CA 0.762 61.922 61.300 -0.233 0.000 1.442 62 I CB -0.116 37.724 38.000 -0.266 0.000 1.194 62 I HN 0.319 nan 8.210 nan 0.000 0.448 63 H N 0.617 119.660 119.070 -0.045 0.000 2.586 63 H HA 0.390 4.946 4.556 -0.000 0.000 0.273 63 H C 0.778 176.018 175.328 -0.146 0.000 0.997 63 H CA -0.060 55.988 56.048 -0.000 0.000 1.177 63 H CB 0.238 30.079 29.762 0.133 0.000 1.471 63 H HN 0.171 nan 8.280 nan 0.000 0.538 64 A N 1.070 123.742 122.820 -0.247 0.000 2.515 64 A HA 0.413 4.733 4.320 -0.000 0.000 0.263 64 A C 1.468 178.675 177.584 -0.630 0.000 1.096 64 A CA 0.677 52.277 52.037 -0.728 0.000 0.769 64 A CB -0.887 17.839 19.000 -0.458 0.000 1.040 64 A HN 0.663 nan 8.150 nan 0.000 0.505 65 G N 2.017 110.269 108.800 -0.913 0.000 2.136 65 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.242 65 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.242 65 G C 0.230 175.106 174.900 -0.041 0.000 0.989 65 G CA 0.755 45.686 45.100 -0.281 0.000 0.682 65 G HN 0.800 nan 8.290 nan 0.000 0.522 66 E N -1.917 118.309 120.200 0.043 0.000 3.293 66 E HA 0.125 4.475 4.350 -0.000 0.000 0.218 66 E C 2.011 178.748 176.600 0.228 0.000 1.112 66 E CA -0.097 56.377 56.400 0.124 0.000 1.642 66 E CB -0.006 29.730 29.700 0.061 0.000 1.630 66 E HN 0.113 nan 8.360 nan 0.000 0.820 67 R N 1.657 122.361 120.500 0.340 0.000 2.127 67 R HA -0.020 4.320 4.340 -0.000 0.000 0.238 67 R C 1.812 178.277 176.300 0.276 0.000 1.134 67 R CA 1.389 57.702 56.100 0.355 0.000 0.975 67 R CB -0.262 30.296 30.300 0.430 0.000 0.865 67 R HN 0.158 nan 8.270 nan 0.000 0.447 68 L N -1.590 119.826 121.223 0.321 0.000 2.554 68 L HA 0.367 4.707 4.340 -0.000 0.000 0.225 68 L C 0.661 177.614 176.870 0.138 0.000 1.104 68 L CA 0.129 55.068 54.840 0.166 0.000 0.866 68 L CB 0.439 42.495 42.059 -0.004 0.000 1.047 68 L HN 0.355 nan 8.230 nan 0.000 0.468 69 G N -0.540 108.365 108.800 0.175 0.000 2.352 69 G HA2 0.144 4.104 3.960 -0.000 0.000 0.305 69 G HA3 0.144 4.104 3.960 -0.000 0.000 0.305 69 G C -0.527 174.450 174.900 0.128 0.000 1.537 69 G CA -0.706 44.468 45.100 0.123 0.000 0.959 69 G HN -0.107 nan 8.290 nan 0.000 0.668 70 R N -0.695 119.862 120.500 0.094 0.000 2.513 70 R HA 0.396 4.736 4.340 -0.000 0.000 0.245 70 R C 1.827 178.172 176.300 0.076 0.000 0.908 70 R CA 1.198 57.350 56.100 0.086 0.000 1.023 70 R CB 0.711 31.057 30.300 0.077 0.000 1.338 70 R HN 1.938 nan 8.270 nan 0.000 0.575 71 G N 1.017 109.853 108.800 0.061 0.000 2.268 71 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.240 71 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.240 71 G C 0.056 174.978 174.900 0.037 0.000 1.010 71 G CA 0.156 45.282 45.100 0.043 0.000 0.618 71 G HN 0.274 nan 8.290 nan 0.000 0.516 72 I N 3.004 123.605 120.570 0.051 0.000 2.697 72 I HA 0.441 4.611 4.170 -0.000 0.000 0.279 72 I C 0.754 176.895 176.117 0.041 0.000 1.171 72 I CA -0.526 60.801 61.300 0.046 0.000 1.135 72 I CB 0.489 38.526 38.000 0.062 0.000 1.445 72 I HN 0.014 nan 8.210 nan 0.000 0.541 73 V N 6.179 126.113 119.914 0.033 0.000 2.681 73 V HA 0.109 4.228 4.120 -0.000 0.000 0.306 73 V C 0.688 176.801 176.094 0.031 0.000 1.077 73 V CA 0.616 62.935 62.300 0.032 0.000 1.224 73 V CB -0.309 31.529 31.823 0.025 0.000 0.879 73 V HN 0.857 nan 8.190 nan 0.000 0.494 74 T N 0.324 114.898 114.554 0.033 0.000 2.830 74 T HA 0.371 4.721 4.350 -0.000 0.000 0.322 74 T C -0.384 174.335 174.700 0.031 0.000 1.501 74 T CA -0.346 61.771 62.100 0.029 0.000 1.036 74 T CB 1.823 70.708 68.868 0.028 0.000 1.379 74 T HN 0.675 nan 8.240 nan 0.000 0.493 75 D N -0.265 120.150 120.400 0.026 0.000 2.388 75 D HA 0.406 5.045 4.640 -0.000 0.000 0.221 75 D C 0.690 177.007 176.300 0.030 0.000 1.133 75 D CA -0.397 53.619 54.000 0.027 0.000 0.831 75 D CB -0.181 40.631 40.800 0.021 0.000 0.962 75 D HN 0.830 nan 8.370 nan 0.000 0.502 76 A N 0.256 123.095 122.820 0.032 0.000 2.302 76 A HA 0.491 4.811 4.320 -0.000 0.000 0.285 76 A C 1.156 178.769 177.584 0.048 0.000 1.105 76 A CA -0.633 51.424 52.037 0.033 0.000 0.816 76 A CB 0.542 19.558 19.000 0.026 0.000 1.067 76 A HN 0.101 nan 8.150 nan 0.000 0.489 77 I N 0.507 121.108 120.570 0.051 0.000 2.406 77 I HA -0.069 4.101 4.170 -0.000 0.000 0.249 77 I C 1.676 177.835 176.117 0.070 0.000 1.122 77 I CA 1.504 62.842 61.300 0.064 0.000 1.431 77 I CB -0.209 37.828 38.000 0.060 0.000 1.087 77 I HN 0.813 nan 8.210 nan 0.000 0.424 78 T N -2.111 112.487 114.554 0.074 0.000 2.862 78 T HA 0.286 4.636 4.350 -0.000 0.000 0.276 78 T C 0.242 175.007 174.700 0.109 0.000 0.974 78 T CA -0.637 61.527 62.100 0.108 0.000 0.966 78 T CB 1.121 70.090 68.868 0.168 0.000 1.072 78 T HN -0.100 nan 8.240 nan 0.000 0.538 79 T N 3.610 118.262 114.554 0.163 0.000 2.869 79 T HA 0.465 4.815 4.350 -0.000 0.000 0.295 79 T C -2.338 172.405 174.700 0.072 0.000 0.987 79 T CA -0.656 61.522 62.100 0.129 0.000 1.109 79 T CB 0.610 69.570 68.868 0.154 0.000 0.932 79 T HN 0.551 nan 8.240 nan 0.000 0.518 80 P HA 0.324 nan 4.420 nan 0.000 0.285 80 P C -0.864 176.395 177.300 -0.068 0.000 1.259 80 P CA -0.582 62.487 63.100 -0.052 0.000 0.794 80 P CB 0.524 32.211 31.700 -0.022 0.000 0.940 81 V N 3.958 123.781 119.914 -0.150 0.000 2.427 81 V HA 0.100 4.220 4.120 -0.000 0.000 0.268 81 V C 0.439 176.486 176.094 -0.078 0.000 1.046 81 V CA -0.348 61.876 62.300 -0.126 0.000 0.970 81 V CB 1.059 32.760 31.823 -0.204 0.000 1.001 81 V HN 0.256 nan 8.190 nan 0.000 0.476 82 V N 5.679 125.566 119.914 -0.046 0.000 2.304 82 V HA 0.290 4.410 4.120 -0.000 0.000 0.269 82 V C 0.413 176.470 176.094 -0.062 0.000 1.036 82 V CA -0.586 61.693 62.300 -0.035 0.000 0.840 82 V CB 0.865 32.697 31.823 0.015 0.000 1.036 82 V HN 0.818 nan 8.190 nan 0.000 0.466 83 N N 3.406 122.061 118.700 -0.076 0.000 3.034 83 N HA 0.198 4.938 4.740 -0.000 0.000 0.265 83 N C -0.076 175.361 175.510 -0.122 0.000 1.166 83 N CA 0.142 53.136 53.050 -0.094 0.000 1.081 83 N CB 1.306 39.744 38.487 -0.082 0.000 1.378 83 N HN 0.614 nan 8.380 nan 0.000 0.520 84 T N -1.030 113.419 114.554 -0.175 0.000 2.900 84 T HA 0.295 4.645 4.350 -0.000 0.000 0.295 84 T C 1.075 175.571 174.700 -0.339 0.000 1.044 84 T CA -0.543 61.397 62.100 -0.266 0.000 0.995 84 T CB 1.052 69.685 68.868 -0.391 0.000 1.072 84 T HN 0.297 nan 8.240 nan 0.000 0.473 85 S N 1.875 117.381 115.700 -0.324 0.000 2.497 85 S HA 0.641 5.111 4.470 -0.000 0.000 0.218 85 S C 0.621 174.974 174.600 -0.411 0.000 1.023 85 S CA 0.210 58.202 58.200 -0.347 0.000 0.913 85 S CB 0.227 63.313 63.200 -0.191 0.000 0.800 85 S HN 1.000 nan 8.310 nan 0.000 0.505 86 A N 0.080 122.664 122.820 -0.393 0.000 2.593 86 A HA 0.780 5.100 4.320 -0.000 0.000 0.290 86 A C -2.093 175.142 177.584 -0.582 0.000 1.126 86 A CA -0.879 51.006 52.037 -0.254 0.000 0.695 86 A CB 0.773 19.818 19.000 0.074 0.000 1.290 86 A HN 0.342 nan 8.150 nan 0.000 0.414 87 Y N 0.007 120.303 120.300 -0.006 0.000 2.361 87 Y HA 0.538 5.088 4.550 -0.000 0.000 0.337 87 Y C -0.071 175.667 175.900 -0.270 0.000 0.965 87 Y CA -0.781 57.209 58.100 -0.184 0.000 1.091 87 Y CB 1.463 39.737 38.460 -0.310 0.000 1.182 87 Y HN 0.737 nan 8.280 nan 0.000 0.450 88 F N 0.609 120.480 119.950 -0.132 0.000 2.368 88 F HA 0.858 5.385 4.527 -0.000 0.000 0.315 88 F C -1.369 174.225 175.800 -0.344 0.000 1.145 88 F CA -1.556 56.385 58.000 -0.098 0.000 1.095 88 F CB 0.602 39.599 39.000 -0.006 0.000 1.286 88 F HN 0.162 nan 8.300 nan 0.000 0.530 89 F N 0.485 120.590 119.950 0.257 0.000 2.551 89 F HA 0.400 4.927 4.527 -0.000 0.000 0.316 89 F C 1.020 176.988 175.800 0.280 0.000 1.089 89 F CA -0.972 57.107 58.000 0.133 0.000 0.915 89 F CB 1.542 40.581 39.000 0.065 0.000 1.186 89 F HN 0.479 nan 8.300 nan 0.000 0.456 90 N N 1.430 120.356 118.700 0.376 0.000 2.188 90 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 90 N C -0.315 175.317 175.510 0.203 0.000 1.018 90 N CA 1.178 54.398 53.050 0.282 0.000 0.858 90 N CB 0.086 38.694 38.487 0.201 0.000 0.989 90 N HN 0.620 nan 8.380 nan 0.000 0.426 91 K N -2.139 118.377 120.400 0.194 0.000 2.562 91 K HA 0.355 4.675 4.320 -0.000 0.000 0.267 91 K C 0.104 176.761 176.600 0.095 0.000 0.938 91 K CA -0.598 55.763 56.287 0.124 0.000 0.840 91 K CB 0.931 33.484 32.500 0.089 0.000 1.390 91 K HN -0.368 nan 8.250 nan 0.000 0.428 92 T N 0.214 114.799 114.554 0.052 0.000 2.751 92 T HA -0.291 4.059 4.350 -0.000 0.000 0.268 92 T C 1.823 176.525 174.700 0.003 0.000 1.045 92 T CA 2.384 64.488 62.100 0.006 0.000 1.142 92 T CB -0.306 68.563 68.868 0.003 0.000 0.851 92 T HN 0.740 nan 8.240 nan 0.000 0.474 93 S N 1.255 116.972 115.700 0.029 0.000 2.353 93 S HA -0.208 4.262 4.470 -0.000 0.000 0.222 93 S C 1.978 176.605 174.600 0.044 0.000 1.035 93 S CA 1.673 59.892 58.200 0.031 0.000 1.025 93 S CB -0.338 62.885 63.200 0.039 0.000 0.902 93 S HN 0.646 nan 8.310 nan 0.000 0.440 94 E N 0.415 120.663 120.200 0.080 0.000 2.106 94 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 94 E C 2.103 178.781 176.600 0.129 0.000 0.984 94 E CA 1.147 57.627 56.400 0.134 0.000 0.806 94 E CB -0.334 29.486 29.700 0.199 0.000 0.750 94 E HN 0.494 nan 8.360 nan 0.000 0.458 95 L N 1.342 122.545 121.223 -0.033 0.000 2.012 95 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 95 L C 2.021 178.835 176.870 -0.092 0.000 1.073 95 L CA 1.641 56.260 54.840 -0.369 0.000 0.748 95 L CB -0.391 41.366 42.059 -0.504 0.000 0.891 95 L HN 0.088 nan 8.230 nan 0.000 0.431 96 I N -0.296 120.245 120.570 -0.047 0.000 2.163 96 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 96 I C 2.196 178.316 176.117 0.004 0.000 1.085 96 I CA 1.434 62.719 61.300 -0.024 0.000 1.347 96 I CB -0.638 37.351 38.000 -0.019 0.000 1.044 96 I HN 0.297 nan 8.210 nan 0.000 0.408 97 D N 0.711 121.138 120.400 0.045 0.000 2.106 97 D HA -0.262 4.378 4.640 -0.000 0.000 0.191 97 D C 1.940 178.292 176.300 0.086 0.000 0.997 97 D CA 1.561 55.598 54.000 0.062 0.000 0.834 97 D CB -0.443 40.412 40.800 0.091 0.000 0.956 97 D HN 0.343 nan 8.370 nan 0.000 0.448 98 F N 1.706 121.673 119.950 0.028 0.000 2.134 98 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 98 F C 1.850 177.660 175.800 0.017 0.000 1.097 98 F CA 1.217 59.252 58.000 0.059 0.000 1.264 98 F CB -0.000 39.122 39.000 0.204 0.000 1.001 98 F HN -0.238 nan 8.300 nan 0.000 0.479 99 K N 0.843 121.066 120.400 -0.296 0.000 2.362 99 K HA -0.084 4.236 4.320 -0.000 0.000 0.200 99 K C 0.961 177.388 176.600 -0.288 0.000 1.046 99 K CA 1.054 57.099 56.287 -0.404 0.000 0.952 99 K CB -0.407 32.005 32.500 -0.146 0.000 0.753 99 K HN 0.546 nan 8.250 nan 0.000 0.466 100 E N 0.641 120.730 120.200 -0.184 0.000 2.496 100 E HA 0.051 4.401 4.350 -0.000 0.000 0.202 100 E C -0.509 176.023 176.600 -0.114 0.000 1.021 100 E CA -0.242 56.084 56.400 -0.122 0.000 1.015 100 E CB 0.352 30.013 29.700 -0.066 0.000 1.102 100 E HN -0.065 nan 8.360 nan 0.000 0.452 101 K N 0.191 120.487 120.400 -0.174 0.000 3.020 101 K HA -0.242 4.078 4.320 -0.000 0.000 0.266 101 K C 0.802 177.372 176.600 -0.050 0.000 1.067 101 K CA 0.565 56.779 56.287 -0.121 0.000 0.780 101 K CB -1.128 31.314 32.500 -0.098 0.000 1.220 101 K HN 0.159 nan 8.250 nan 0.000 0.483 102 R N -0.639 119.848 120.500 -0.023 0.000 2.282 102 R HA 0.171 4.511 4.340 -0.000 0.000 0.195 102 R C 0.828 177.152 176.300 0.040 0.000 0.909 102 R CA 0.054 56.159 56.100 0.008 0.000 1.039 102 R CB 0.489 30.795 30.300 0.011 0.000 1.015 102 R HN 0.156 nan 8.270 nan 0.000 0.513 103 R N -0.119 120.432 120.500 0.084 0.000 2.888 103 R HA 0.596 4.936 4.340 -0.000 0.000 0.264 103 R C -1.810 174.597 176.300 0.177 0.000 1.045 103 R CA -0.570 55.606 56.100 0.127 0.000 0.962 103 R CB 1.969 32.382 30.300 0.188 0.000 1.210 103 R HN 0.013 nan 8.270 nan 0.000 0.479 104 A N 1.025 123.903 122.820 0.096 0.000 2.330 104 A HA 0.661 4.981 4.320 -0.000 0.000 0.327 104 A C -1.068 176.445 177.584 -0.119 0.000 1.155 104 A CA -0.393 51.662 52.037 0.030 0.000 0.803 104 A CB 1.583 20.528 19.000 -0.091 0.000 1.208 104 A HN 0.599 nan 8.150 nan 0.000 0.477 105 S N 0.716 116.293 115.700 -0.205 0.000 2.580 105 S HA 0.512 4.982 4.470 -0.000 0.000 0.281 105 S C -0.693 173.571 174.600 -0.561 0.000 1.129 105 S CA -0.470 57.361 58.200 -0.616 0.000 0.862 105 S CB 0.237 62.931 63.200 -0.844 0.000 1.090 105 S HN 0.540 nan 8.310 nan 0.000 0.451 106 F N 2.135 121.787 119.950 -0.496 0.000 2.512 106 F HA 0.336 4.863 4.527 -0.000 0.000 0.296 106 F C 2.065 177.819 175.800 -0.077 0.000 1.110 106 F CA 1.006 58.806 58.000 -0.333 0.000 1.446 106 F CB -0.217 38.346 39.000 -0.730 0.000 1.092 106 F HN 0.953 nan 8.300 nan 0.000 0.554 107 E N -0.861 119.302 120.200 -0.063 0.000 4.429 107 E HA -0.396 3.954 4.350 -0.000 0.000 0.185 107 E C -0.320 176.593 176.600 0.521 0.000 1.272 107 E CA 1.865 58.389 56.400 0.207 0.000 2.340 107 E CB -1.252 28.659 29.700 0.352 0.000 1.837 107 E HN 0.323 nan 8.360 nan 0.000 0.389 108 Y N -0.351 120.137 120.300 0.314 0.000 2.536 108 Y HA 0.548 5.098 4.550 -0.000 0.000 0.347 108 Y C 0.913 176.841 175.900 0.046 0.000 1.000 108 Y CA 0.038 58.176 58.100 0.064 0.000 1.051 108 Y CB 1.936 40.216 38.460 -0.299 0.000 1.259 108 Y HN 0.123 nan 8.280 nan 0.000 0.468 109 G N 2.913 111.361 108.800 -0.588 0.000 2.535 109 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 109 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 109 G C 1.345 175.964 174.900 -0.467 0.000 1.122 109 G CA 0.319 45.158 45.100 -0.434 0.000 0.769 109 G HN 0.613 nan 8.290 nan 0.000 0.549 110 R N -0.950 119.138 120.500 -0.688 0.000 2.276 110 R HA 0.076 4.416 4.340 -0.000 0.000 0.196 110 R C 0.802 176.980 176.300 -0.204 0.000 0.961 110 R CA 0.277 56.134 56.100 -0.405 0.000 1.024 110 R CB 0.103 30.210 30.300 -0.321 0.000 0.940 110 R HN 0.467 nan 8.270 nan 0.000 0.480 111 Y N -1.383 118.849 120.300 -0.114 0.000 2.458 111 Y HA 0.419 4.969 4.550 -0.000 0.000 0.256 111 Y C 0.995 176.910 175.900 0.026 0.000 1.159 111 Y CA -0.103 57.819 58.100 -0.296 0.000 1.261 111 Y CB 0.911 39.205 38.460 -0.276 0.000 1.119 111 Y HN 0.066 nan 8.280 nan 0.000 0.524 112 G N -0.028 108.785 108.800 0.022 0.000 2.356 112 G HA2 0.237 4.197 3.960 -0.000 0.000 0.300 112 G HA3 0.237 4.197 3.960 -0.000 0.000 0.300 112 G C -2.026 172.436 174.900 -0.731 0.000 1.331 112 G CA -0.953 43.966 45.100 -0.302 0.000 0.905 112 G HN 0.042 nan 8.290 nan 0.000 0.587 113 N N -0.025 117.989 118.700 -1.144 0.000 2.635 113 N HA 0.344 5.084 4.740 -0.000 0.000 0.260 113 N C -2.150 172.980 175.510 -0.634 0.000 1.078 113 N CA -0.935 51.641 53.050 -0.789 0.000 1.012 113 N CB 2.871 41.190 38.487 -0.280 0.000 1.677 113 N HN 0.161 nan 8.380 nan 0.000 0.514 114 P HA -0.150 nan 4.420 nan 0.000 0.216 114 P C 1.175 178.482 177.300 0.012 0.000 1.153 114 P CA 1.752 64.880 63.100 0.046 0.000 0.858 114 P CB 0.088 31.881 31.700 0.155 0.000 0.789 115 T N -2.211 112.335 114.554 -0.014 0.000 3.085 115 T HA 0.002 4.352 4.350 -0.000 0.000 0.263 115 T C 1.551 176.246 174.700 -0.008 0.000 1.127 115 T CA 1.440 63.547 62.100 0.011 0.000 1.103 115 T CB -0.706 68.172 68.868 0.017 0.000 0.921 115 T HN 0.060 nan 8.240 nan 0.000 0.510 116 T N 0.995 115.513 114.554 -0.061 0.000 2.983 116 T HA 0.042 4.392 4.350 -0.000 0.000 0.250 116 T C 2.037 176.711 174.700 -0.043 0.000 1.037 116 T CA 1.153 63.215 62.100 -0.062 0.000 1.142 116 T CB -0.110 68.697 68.868 -0.102 0.000 0.876 116 T HN 0.414 nan 8.240 nan 0.000 0.455 117 V N 0.617 120.509 119.914 -0.037 0.000 2.594 117 V HA -0.088 4.032 4.120 -0.000 0.000 0.253 117 V C 2.414 178.520 176.094 0.021 0.000 1.069 117 V CA 1.055 63.370 62.300 0.025 0.000 1.082 117 V CB -1.520 30.375 31.823 0.121 0.000 0.680 117 V HN 0.260 nan 8.190 nan 0.000 0.469 118 V N 0.241 120.164 119.914 0.015 0.000 2.343 118 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 118 V C 2.508 178.579 176.094 -0.038 0.000 1.051 118 V CA 2.445 64.745 62.300 -0.001 0.000 1.036 118 V CB -0.575 31.255 31.823 0.012 0.000 0.654 118 V HN 0.577 nan 8.190 nan 0.000 0.451 119 L N -0.197 121.003 121.223 -0.039 0.000 2.201 119 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 119 L C 2.273 179.108 176.870 -0.058 0.000 1.105 119 L CA 1.777 56.581 54.840 -0.060 0.000 0.775 119 L CB -0.610 41.415 42.059 -0.056 0.000 0.913 119 L HN 0.343 nan 8.230 nan 0.000 0.440 120 E N -0.527 119.651 120.200 -0.037 0.000 2.072 120 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 120 E C 1.965 178.546 176.600 -0.032 0.000 0.985 120 E CA 1.440 57.824 56.400 -0.027 0.000 0.801 120 E CB 0.021 29.720 29.700 -0.001 0.000 0.750 120 E HN 0.634 nan 8.360 nan 0.000 0.452 121 E N 0.619 120.799 120.200 -0.033 0.000 2.072 121 E HA -0.157 4.192 4.350 -0.000 0.000 0.190 121 E C 2.032 178.566 176.600 -0.110 0.000 0.982 121 E CA 0.586 56.958 56.400 -0.047 0.000 0.803 121 E CB 0.014 29.695 29.700 -0.031 0.000 0.755 121 E HN 0.066 nan 8.360 nan 0.000 0.453 122 K N 1.251 121.569 120.400 -0.136 0.000 1.978 122 K HA -0.175 4.145 4.320 -0.000 0.000 0.214 122 K C 2.124 178.641 176.600 -0.138 0.000 1.049 122 K CA 1.383 57.565 56.287 -0.174 0.000 0.939 122 K CB -0.175 32.234 32.500 -0.151 0.000 0.721 122 K HN 0.007 nan 8.250 nan 0.000 0.441 123 I N 0.733 121.238 120.570 -0.110 0.000 2.335 123 I HA -0.282 3.887 4.170 -0.000 0.000 0.251 123 I C 2.260 178.329 176.117 -0.080 0.000 1.129 123 I CA 1.011 62.249 61.300 -0.104 0.000 1.402 123 I CB -0.113 37.829 38.000 -0.098 0.000 1.069 123 I HN 0.207 nan 8.210 nan 0.000 0.424 124 S N 0.348 116.011 115.700 -0.062 0.000 2.368 124 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 124 S C 2.233 176.812 174.600 -0.035 0.000 1.030 124 S CA 1.319 59.498 58.200 -0.034 0.000 0.999 124 S CB -0.256 62.934 63.200 -0.018 0.000 0.844 124 S HN 0.556 nan 8.310 nan 0.000 0.459 125 A N 1.399 124.183 122.820 -0.061 0.000 1.873 125 A HA 0.006 4.326 4.320 -0.000 0.000 0.215 125 A C 2.115 179.667 177.584 -0.053 0.000 1.186 125 A CA 1.076 53.082 52.037 -0.053 0.000 0.616 125 A CB -0.798 18.134 19.000 -0.115 0.000 0.823 125 A HN 0.438 nan 8.150 nan 0.000 0.442 126 L N -0.403 120.774 121.223 -0.078 0.000 1.990 126 L HA -0.206 4.134 4.340 -0.000 0.000 0.213 126 L C 2.418 179.259 176.870 -0.049 0.000 1.072 126 L CA 1.669 56.465 54.840 -0.074 0.000 0.755 126 L CB -0.510 41.490 42.059 -0.099 0.000 0.889 126 L HN 0.427 nan 8.230 nan 0.000 0.432 127 E N -0.137 120.037 120.200 -0.042 0.000 2.482 127 E HA -0.034 4.316 4.350 -0.000 0.000 0.196 127 E C 1.270 177.870 176.600 0.000 0.000 1.047 127 E CA 0.743 57.137 56.400 -0.011 0.000 0.869 127 E CB -0.015 29.690 29.700 0.007 0.000 0.836 127 E HN 0.583 nan 8.360 nan 0.000 0.520 128 G N 1.685 110.480 108.800 -0.007 0.000 2.283 128 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.280 128 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.280 128 G C 0.408 175.315 174.900 0.011 0.000 1.029 128 G CA 0.469 45.570 45.100 0.003 0.000 0.840 128 G HN 0.486 nan 8.290 nan 0.000 0.505 129 A N -1.131 121.695 122.820 0.010 0.000 2.246 129 A HA 0.810 5.130 4.320 -0.000 0.000 0.291 129 A C 1.107 178.701 177.584 0.017 0.000 1.103 129 A CA 0.703 52.750 52.037 0.017 0.000 0.844 129 A CB 0.679 19.690 19.000 0.018 0.000 1.136 129 A HN 0.413 nan 8.150 nan 0.000 0.500 130 E N -0.825 119.387 120.200 0.019 0.000 2.122 130 E HA 0.079 4.429 4.350 -0.000 0.000 0.190 130 E C 0.367 176.980 176.600 0.021 0.000 0.977 130 E CA 0.989 57.401 56.400 0.020 0.000 0.820 130 E CB 0.172 29.883 29.700 0.018 0.000 0.770 130 E HN 0.607 nan 8.360 nan 0.000 0.462 131 S N -1.320 114.391 115.700 0.018 0.000 2.547 131 S HA 0.419 4.889 4.470 -0.000 0.000 0.270 131 S C -1.278 173.328 174.600 0.010 0.000 1.150 131 S CA -0.789 57.421 58.200 0.017 0.000 0.850 131 S CB 2.080 65.292 63.200 0.020 0.000 1.118 131 S HN -0.032 nan 8.310 nan 0.000 0.461 132 T N 2.838 117.395 114.554 0.005 0.000 2.916 132 T HA 0.620 4.969 4.350 -0.000 0.000 0.298 132 T C -1.481 173.208 174.700 -0.018 0.000 1.031 132 T CA -0.403 61.693 62.100 -0.007 0.000 0.993 132 T CB 1.340 70.199 68.868 -0.015 0.000 1.045 132 T HN 0.646 nan 8.240 nan 0.000 0.454 133 L N 3.644 124.843 121.223 -0.040 0.000 2.346 133 L HA 0.780 5.120 4.340 -0.000 0.000 0.276 133 L C -1.670 175.135 176.870 -0.108 0.000 1.006 133 L CA -0.604 54.187 54.840 -0.081 0.000 0.817 133 L CB 1.143 43.128 42.059 -0.123 0.000 1.272 133 L HN 0.591 nan 8.230 nan 0.000 0.421 134 L N 5.344 126.495 121.223 -0.120 0.000 2.322 134 L HA 0.616 4.956 4.340 -0.000 0.000 0.281 134 L C -0.332 176.448 176.870 -0.150 0.000 1.014 134 L CA -0.025 54.750 54.840 -0.108 0.000 0.815 134 L CB 1.844 43.865 42.059 -0.063 0.000 1.247 134 L HN 0.750 nan 8.230 nan 0.000 0.421 135 M N 0.936 120.461 119.600 -0.124 0.000 2.821 135 M HA 0.525 5.005 4.480 -0.000 0.000 0.294 135 M C 1.017 177.307 176.300 -0.017 0.000 1.195 135 M CA -0.261 54.995 55.300 -0.074 0.000 0.784 135 M CB 1.418 33.958 32.600 -0.100 0.000 1.755 135 M HN 0.549 nan 8.290 nan 0.000 0.477 136 A N -0.169 122.664 122.820 0.021 0.000 1.972 136 A HA 0.088 4.408 4.320 -0.000 0.000 0.219 136 A C 0.699 178.263 177.584 -0.033 0.000 1.169 136 A CA 1.827 53.863 52.037 -0.002 0.000 0.635 136 A CB -0.552 18.454 19.000 0.010 0.000 0.810 136 A HN 0.808 nan 8.150 nan 0.000 0.446 137 S N -4.999 110.674 115.700 -0.045 0.000 2.643 137 S HA 0.525 4.995 4.470 -0.000 0.000 0.270 137 S C 0.953 175.503 174.600 -0.083 0.000 1.166 137 S CA 0.071 58.229 58.200 -0.069 0.000 0.815 137 S CB 0.788 63.947 63.200 -0.068 0.000 1.139 137 S HN 0.753 nan 8.310 nan 0.000 0.472 138 G N 0.643 109.380 108.800 -0.105 0.000 2.418 138 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.217 138 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.217 138 G C 1.192 176.023 174.900 -0.115 0.000 1.158 138 G CA 1.089 46.120 45.100 -0.114 0.000 0.771 138 G HN 0.512 nan 8.290 nan 0.000 0.545 139 M N 0.393 119.925 119.600 -0.114 0.000 2.108 139 M HA -0.057 4.423 4.480 -0.000 0.000 0.261 139 M C 2.696 178.899 176.300 -0.161 0.000 1.066 139 M CA 0.617 55.847 55.300 -0.116 0.000 1.107 139 M CB -1.555 31.004 32.600 -0.069 0.000 1.356 139 M HN 0.390 nan 8.290 nan 0.000 0.406 140 C N 0.291 119.521 119.300 -0.117 0.000 2.413 140 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 140 C C 2.887 177.807 174.990 -0.117 0.000 1.265 140 C CA 1.247 60.204 59.018 -0.101 0.000 1.752 140 C CB -1.245 26.471 27.740 -0.041 0.000 1.998 140 C HN 0.595 nan 8.230 nan 0.000 0.489 141 A N 0.659 123.411 122.820 -0.113 0.000 1.845 141 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 141 A C 2.356 179.858 177.584 -0.137 0.000 1.195 141 A CA 2.580 54.552 52.037 -0.110 0.000 0.616 141 A CB -1.147 17.803 19.000 -0.083 0.000 0.832 141 A HN 0.692 nan 8.150 nan 0.000 0.443 142 S N -0.429 115.170 115.700 -0.168 0.000 2.359 142 S HA -0.170 4.300 4.470 -0.000 0.000 0.224 142 S C 2.023 176.404 174.600 -0.364 0.000 1.035 142 S CA 1.803 59.849 58.200 -0.257 0.000 1.018 142 S CB -0.998 62.042 63.200 -0.267 0.000 0.876 142 S HN 0.628 nan 8.310 nan 0.000 0.448 143 T N 2.525 116.793 114.554 -0.475 0.000 2.607 143 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 143 T C 1.977 176.497 174.700 -0.302 0.000 1.049 143 T CA 1.709 63.372 62.100 -0.728 0.000 1.162 143 T CB -0.599 67.857 68.868 -0.688 0.000 0.863 143 T HN 0.213 nan 8.240 nan 0.000 0.424 144 V N 2.242 122.059 119.914 -0.162 0.000 2.287 144 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 144 V C 2.497 178.571 176.094 -0.033 0.000 1.053 144 V CA 2.055 64.329 62.300 -0.043 0.000 1.027 144 V CB -0.716 31.107 31.823 -0.000 0.000 0.646 144 V HN 0.533 nan 8.190 nan 0.000 0.447 145 M N -0.399 119.158 119.600 -0.072 0.000 2.082 145 M HA -0.222 4.258 4.480 -0.000 0.000 0.258 145 M C 2.199 178.478 176.300 -0.034 0.000 1.069 145 M CA 2.201 57.470 55.300 -0.052 0.000 1.102 145 M CB -0.387 32.172 32.600 -0.068 0.000 1.336 145 M HN 0.303 nan 8.290 nan 0.000 0.404 146 L N 0.378 121.567 121.223 -0.057 0.000 1.994 146 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 146 L C 2.516 179.431 176.870 0.075 0.000 1.071 146 L CA 1.192 56.039 54.840 0.011 0.000 0.745 146 L CB -0.734 41.380 42.059 0.092 0.000 0.892 146 L HN 0.360 nan 8.230 nan 0.000 0.431 147 L N -0.584 120.712 121.223 0.122 0.000 2.261 147 L HA -0.199 4.141 4.340 -0.000 0.000 0.216 147 L C 2.567 179.475 176.870 0.064 0.000 1.114 147 L CA 0.949 55.859 54.840 0.117 0.000 0.777 147 L CB -0.539 41.609 42.059 0.149 0.000 0.910 147 L HN 0.279 nan 8.230 nan 0.000 0.440 148 A N -0.792 122.054 122.820 0.044 0.000 1.997 148 A HA 0.107 4.427 4.320 -0.000 0.000 0.212 148 A C 2.080 179.681 177.584 0.028 0.000 1.178 148 A CA 0.482 52.539 52.037 0.032 0.000 0.698 148 A CB -0.060 18.953 19.000 0.022 0.000 0.842 148 A HN 0.321 nan 8.150 nan 0.000 0.458 149 L N -0.471 120.769 121.223 0.028 0.000 2.316 149 L HA 0.126 4.466 4.340 -0.000 0.000 0.207 149 L C 0.065 176.958 176.870 0.038 0.000 1.070 149 L CA 0.125 54.984 54.840 0.032 0.000 0.820 149 L CB 0.025 42.105 42.059 0.035 0.000 0.992 149 L HN 0.027 nan 8.230 nan 0.000 0.466 150 V N 2.061 121.998 119.914 0.038 0.000 2.432 150 V HA 0.214 4.334 4.120 -0.000 0.000 0.271 150 V C -1.949 174.166 176.094 0.035 0.000 1.046 150 V CA -1.330 60.993 62.300 0.039 0.000 0.945 150 V CB 0.564 32.406 31.823 0.032 0.000 0.992 150 V HN 0.046 nan 8.190 nan 0.000 0.471 151 P HA 0.413 nan 4.420 nan 0.000 0.279 151 P C -0.524 176.793 177.300 0.027 0.000 1.276 151 P CA -0.587 62.531 63.100 0.031 0.000 0.801 151 P CB 0.644 32.363 31.700 0.032 0.000 1.127 152 A N 0.182 123.014 122.820 0.021 0.000 2.477 152 A HA 0.455 4.775 4.320 -0.000 0.000 0.246 152 A C 1.427 179.024 177.584 0.023 0.000 1.078 152 A CA 0.654 52.700 52.037 0.016 0.000 0.770 152 A CB -1.483 17.524 19.000 0.012 0.000 1.011 152 A HN 0.877 nan 8.150 nan 0.000 0.494 153 G N 1.559 110.374 108.800 0.024 0.000 2.234 153 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.260 153 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.260 153 G C 1.071 176.006 174.900 0.058 0.000 0.987 153 G CA 0.694 45.815 45.100 0.035 0.000 0.625 153 G HN 1.974 nan 8.290 nan 0.000 0.532 154 G N -0.726 108.110 108.800 0.059 0.000 2.716 154 G HA2 0.455 4.415 3.960 -0.000 0.000 0.251 154 G HA3 0.455 4.415 3.960 -0.000 0.000 0.251 154 G C -0.270 174.713 174.900 0.140 0.000 1.224 154 G CA 0.516 45.669 45.100 0.089 0.000 0.891 154 G HN 0.856 nan 8.290 nan 0.000 0.561 155 H N -1.322 117.774 119.070 0.042 0.000 2.572 155 H HA 0.677 5.233 4.556 -0.000 0.000 0.359 155 H C -0.752 174.620 175.328 0.074 0.000 1.134 155 H CA -0.796 55.283 56.048 0.052 0.000 1.187 155 H CB 1.453 31.246 29.762 0.052 0.000 1.597 155 H HN 0.320 nan 8.280 nan 0.000 0.524 156 I N 4.400 124.721 120.570 -0.415 0.000 2.785 156 I HA 0.439 4.609 4.170 -0.000 0.000 0.302 156 I C -1.126 174.866 176.117 -0.209 0.000 1.069 156 I CA -1.086 60.107 61.300 -0.179 0.000 1.045 156 I CB 2.005 39.956 38.000 -0.081 0.000 1.236 156 I HN 0.352 nan 8.210 nan 0.000 0.429 157 V N 4.303 124.265 119.914 0.080 0.000 2.588 157 V HA 0.627 4.747 4.120 -0.000 0.000 0.304 157 V C -0.160 176.140 176.094 0.344 0.000 1.042 157 V CA -0.311 62.126 62.300 0.229 0.000 0.877 157 V CB 1.867 33.900 31.823 0.350 0.000 0.996 157 V HN 0.915 nan 8.190 nan 0.000 0.425 158 T N -0.119 114.596 114.554 0.268 0.000 2.778 158 T HA 0.684 5.034 4.350 -0.000 0.000 0.293 158 T C -0.131 174.697 174.700 0.214 0.000 1.144 158 T CA -0.256 61.956 62.100 0.186 0.000 1.010 158 T CB 1.919 70.885 68.868 0.163 0.000 1.325 158 T HN 0.784 nan 8.240 nan 0.000 0.515 159 T N -1.657 112.969 114.554 0.121 0.000 2.912 159 T HA 0.454 4.804 4.350 -0.000 0.000 0.280 159 T C 1.503 176.228 174.700 0.041 0.000 0.989 159 T CA 0.126 62.289 62.100 0.105 0.000 0.995 159 T CB 0.811 69.722 68.868 0.072 0.000 1.077 159 T HN 0.927 nan 8.240 nan 0.000 0.531 160 T N -1.691 112.868 114.554 0.009 0.000 3.055 160 T HA 0.036 4.386 4.350 -0.000 0.000 0.265 160 T C 0.762 175.338 174.700 -0.206 0.000 1.111 160 T CA 0.775 62.804 62.100 -0.120 0.000 1.118 160 T CB -0.437 68.394 68.868 -0.063 0.000 0.909 160 T HN 0.640 nan 8.240 nan 0.000 0.501 161 D N 0.365 120.727 120.400 -0.063 0.000 2.325 161 D HA 0.226 4.866 4.640 -0.000 0.000 0.225 161 D C 0.373 176.685 176.300 0.020 0.000 1.096 161 D CA -0.288 53.700 54.000 -0.019 0.000 0.844 161 D CB -0.447 40.380 40.800 0.045 0.000 0.925 161 D HN 0.407 nan 8.370 nan 0.000 0.513 162 C N 1.337 120.649 119.300 0.020 0.000 2.641 162 C HA -0.080 4.380 4.460 -0.000 0.000 0.412 162 C C 0.580 175.665 174.990 0.158 0.000 1.312 162 C CA -0.417 58.664 59.018 0.105 0.000 1.838 162 C CB -0.633 27.184 27.740 0.128 0.000 2.682 162 C HN 0.363 nan 8.230 nan 0.000 0.627 163 Y N 4.868 125.235 120.300 0.111 0.000 2.810 163 Y HA 0.106 4.656 4.550 -0.000 0.000 0.332 163 Y C 1.491 177.441 175.900 0.083 0.000 1.243 163 Y CA 0.886 59.052 58.100 0.111 0.000 1.537 163 Y CB 0.209 38.744 38.460 0.126 0.000 1.265 163 Y HN 0.870 nan 8.280 nan 0.000 0.572 164 R N 3.813 124.037 120.500 -0.460 0.000 2.143 164 R HA -0.302 4.038 4.340 -0.000 0.000 0.239 164 R C 1.991 178.089 176.300 -0.337 0.000 1.126 164 R CA 2.782 58.647 56.100 -0.392 0.000 0.927 164 R CB -0.232 29.747 30.300 -0.534 0.000 0.860 164 R HN 0.768 nan 8.270 nan 0.000 0.433 165 K N -0.834 119.239 120.400 -0.545 0.000 2.074 165 K HA -0.125 4.194 4.320 -0.000 0.000 0.209 165 K C 2.016 178.639 176.600 0.038 0.000 1.048 165 K CA 2.358 58.541 56.287 -0.173 0.000 0.926 165 K CB -0.322 32.153 32.500 -0.042 0.000 0.713 165 K HN 0.344 nan 8.250 nan 0.000 0.444 166 T N -0.274 114.367 114.554 0.145 0.000 2.867 166 T HA -0.125 4.224 4.350 -0.000 0.000 0.268 166 T C 1.762 176.562 174.700 0.167 0.000 1.057 166 T CA 1.415 63.628 62.100 0.189 0.000 1.136 166 T CB -0.188 68.843 68.868 0.271 0.000 0.874 166 T HN 0.206 nan 8.240 nan 0.000 0.466 167 R N 1.085 121.648 120.500 0.106 0.000 2.073 167 R HA 0.041 4.381 4.340 -0.000 0.000 0.234 167 R C 2.255 178.600 176.300 0.076 0.000 1.134 167 R CA 1.336 57.486 56.100 0.083 0.000 0.952 167 R CB -0.684 29.641 30.300 0.042 0.000 0.850 167 R HN 0.382 nan 8.270 nan 0.000 0.433 168 I N 0.018 120.623 120.570 0.058 0.000 2.208 168 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 168 I C 2.081 178.247 176.117 0.083 0.000 1.097 168 I CA 1.460 62.792 61.300 0.053 0.000 1.363 168 I CB -0.385 37.633 38.000 0.030 0.000 1.051 168 I HN 0.207 nan 8.210 nan 0.000 0.413 169 F N 1.693 121.631 119.950 -0.018 0.000 2.171 169 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 169 F C 2.202 177.986 175.800 -0.028 0.000 1.090 169 F CA 1.658 59.644 58.000 -0.023 0.000 1.293 169 F CB -0.154 38.827 39.000 -0.031 0.000 1.013 169 F HN -0.089 nan 8.300 nan 0.000 0.486 170 I N -0.285 120.289 120.570 0.008 0.000 2.617 170 I HA -0.138 4.032 4.170 -0.000 0.000 0.256 170 I C 1.677 177.736 176.117 -0.097 0.000 1.167 170 I CA 1.052 62.300 61.300 -0.086 0.000 1.469 170 I CB -0.448 37.569 38.000 0.029 0.000 1.098 170 I HN 0.152 nan 8.210 nan 0.000 0.436 171 E N 0.016 120.187 120.200 -0.049 0.000 2.472 171 E HA -0.029 4.321 4.350 -0.000 0.000 0.196 171 E C 1.633 178.203 176.600 -0.050 0.000 1.033 171 E CA 0.985 57.368 56.400 -0.029 0.000 0.886 171 E CB 0.379 30.089 29.700 0.016 0.000 0.944 171 E HN 0.548 nan 8.360 nan 0.000 0.492 172 T N -2.780 111.718 114.554 -0.093 0.000 3.048 172 T HA 0.146 4.496 4.350 -0.000 0.000 0.254 172 T C 1.593 176.208 174.700 -0.142 0.000 0.942 172 T CA -0.254 61.794 62.100 -0.087 0.000 0.931 172 T CB 0.193 69.033 68.868 -0.046 0.000 1.220 172 T HN -0.088 nan 8.240 nan 0.000 0.503 173 I N 1.327 121.732 120.570 -0.275 0.000 2.685 173 I HA 0.315 4.485 4.170 -0.000 0.000 0.251 173 I C 2.446 178.346 176.117 -0.361 0.000 1.102 173 I CA 0.413 61.505 61.300 -0.347 0.000 1.442 173 I CB -1.149 36.519 38.000 -0.553 0.000 1.194 173 I HN 0.196 nan 8.210 nan 0.000 0.448 174 L N 2.002 122.932 121.223 -0.487 0.000 2.079 174 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 174 L C -0.228 176.546 176.870 -0.159 0.000 1.081 174 L CA 1.651 56.304 54.840 -0.311 0.000 0.752 174 L CB -2.178 39.711 42.059 -0.282 0.000 0.896 174 L HN 0.187 nan 8.230 nan 0.000 0.433 175 P HA -0.192 nan 4.420 nan 0.000 0.221 175 P C 1.151 178.417 177.300 -0.056 0.000 1.145 175 P CA 1.395 64.454 63.100 -0.068 0.000 0.795 175 P CB -0.076 31.591 31.700 -0.054 0.000 0.775 176 K N -0.360 119.995 120.400 -0.075 0.000 2.209 176 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 176 K C 1.862 178.439 176.600 -0.038 0.000 1.048 176 K CA 1.174 57.429 56.287 -0.052 0.000 0.940 176 K CB -0.291 32.173 32.500 -0.060 0.000 0.729 176 K HN 0.279 nan 8.250 nan 0.000 0.451 177 M N -0.577 118.996 119.600 -0.046 0.000 2.453 177 M HA 0.209 4.689 4.480 -0.000 0.000 0.239 177 M C 0.695 176.986 176.300 -0.014 0.000 1.151 177 M CA 0.388 55.673 55.300 -0.025 0.000 0.989 177 M CB 0.696 33.281 32.600 -0.026 0.000 1.548 177 M HN 0.278 nan 8.290 nan 0.000 0.479 178 G N 2.250 111.040 108.800 -0.016 0.000 2.148 178 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.254 178 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.254 178 G C 0.016 174.922 174.900 0.011 0.000 0.981 178 G CA -0.182 44.918 45.100 0.000 0.000 0.670 178 G HN 0.521 nan 8.290 nan 0.000 0.528 179 I N 1.798 122.364 120.570 -0.006 0.000 2.452 179 I HA 0.376 4.545 4.170 -0.000 0.000 0.287 179 I C 1.060 177.183 176.117 0.010 0.000 1.079 179 I CA 0.479 61.781 61.300 0.003 0.000 1.387 179 I CB 1.263 39.246 38.000 -0.029 0.000 1.404 179 I HN 0.171 nan 8.210 nan 0.000 0.522 180 T N 5.393 119.990 114.554 0.072 0.000 2.929 180 T HA 0.826 5.176 4.350 -0.000 0.000 0.284 180 T C -0.480 174.194 174.700 -0.044 0.000 1.014 180 T CA -0.496 61.674 62.100 0.115 0.000 1.051 180 T CB 1.225 70.250 68.868 0.261 0.000 1.028 180 T HN 0.672 nan 8.240 nan 0.000 0.485 181 A N 2.372 125.139 122.820 -0.089 0.000 2.469 181 A HA 0.748 5.068 4.320 -0.000 0.000 0.299 181 A C -0.347 177.186 177.584 -0.085 0.000 1.098 181 A CA -0.757 51.101 52.037 -0.298 0.000 0.737 181 A CB 1.913 20.843 19.000 -0.115 0.000 1.312 181 A HN 0.774 nan 8.150 nan 0.000 0.414 182 T N 1.167 115.665 114.554 -0.094 0.000 2.809 182 T HA 0.510 4.860 4.350 -0.000 0.000 0.284 182 T C -0.936 173.836 174.700 0.120 0.000 0.992 182 T CA -0.189 61.996 62.100 0.142 0.000 0.957 182 T CB 1.019 70.079 68.868 0.320 0.000 0.942 182 T HN 0.496 nan 8.240 nan 0.000 0.439 183 V N 6.430 126.418 119.914 0.123 0.000 2.350 183 V HA 0.544 4.663 4.120 -0.000 0.000 0.276 183 V C 0.271 176.441 176.094 0.127 0.000 1.028 183 V CA -0.699 61.676 62.300 0.125 0.000 0.860 183 V CB 0.366 32.261 31.823 0.120 0.000 0.990 183 V HN 0.796 nan 8.190 nan 0.000 0.453 184 I N 0.717 121.367 120.570 0.133 0.000 3.023 184 I HA 0.679 4.849 4.170 -0.000 0.000 0.312 184 I C -0.156 176.024 176.117 0.104 0.000 1.056 184 I CA -0.807 60.560 61.300 0.111 0.000 1.033 184 I CB 1.794 39.851 38.000 0.095 0.000 1.233 184 I HN 0.466 nan 8.210 nan 0.000 0.462 185 D N 2.525 122.975 120.400 0.082 0.000 2.345 185 D HA 0.233 4.873 4.640 -0.000 0.000 0.247 185 D C -1.871 174.474 176.300 0.075 0.000 1.108 185 D CA -1.621 52.421 54.000 0.070 0.000 0.894 185 D CB 2.046 42.878 40.800 0.053 0.000 1.203 185 D HN 0.317 nan 8.370 nan 0.000 0.430 186 P HA -0.146 nan 4.420 nan 0.000 0.216 186 P C 0.679 178.020 177.300 0.069 0.000 1.154 186 P CA 1.649 64.800 63.100 0.084 0.000 0.865 186 P CB 0.192 31.931 31.700 0.064 0.000 0.789 187 A N -1.213 121.636 122.820 0.048 0.000 1.984 187 A HA -0.045 4.275 4.320 -0.000 0.000 0.214 187 A C 1.299 178.901 177.584 0.030 0.000 1.173 187 A CA 0.352 52.413 52.037 0.041 0.000 0.673 187 A CB -1.042 17.982 19.000 0.039 0.000 0.830 187 A HN 0.049 nan 8.150 nan 0.000 0.453 188 D N 0.973 121.390 120.400 0.027 0.000 2.389 188 D HA 0.116 4.756 4.640 -0.000 0.000 0.278 188 D C 1.034 177.329 176.300 -0.008 0.000 1.398 188 D CA 0.221 54.231 54.000 0.015 0.000 1.090 188 D CB 0.544 41.358 40.800 0.023 0.000 1.108 188 D HN 0.076 nan 8.370 nan 0.000 0.532 189 V N 3.635 123.540 119.914 -0.016 0.000 2.788 189 V HA -0.022 4.098 4.120 -0.000 0.000 0.251 189 V C 2.469 178.535 176.094 -0.047 0.000 1.068 189 V CA 1.444 63.716 62.300 -0.046 0.000 1.090 189 V CB -0.257 31.547 31.823 -0.032 0.000 0.710 189 V HN 0.603 nan 8.190 nan 0.000 0.467 190 G N 0.353 109.139 108.800 -0.024 0.000 2.421 190 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 190 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 190 G C 1.801 176.689 174.900 -0.020 0.000 1.171 190 G CA 1.082 46.171 45.100 -0.019 0.000 0.775 190 G HN 0.571 nan 8.290 nan 0.000 0.543 191 A N 0.511 123.323 122.820 -0.012 0.000 1.917 191 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 191 A C 2.396 179.969 177.584 -0.019 0.000 1.182 191 A CA 1.898 53.934 52.037 -0.002 0.000 0.633 191 A CB -0.510 18.500 19.000 0.016 0.000 0.819 191 A HN 0.519 nan 8.150 nan 0.000 0.448 192 L N -0.236 120.948 121.223 -0.065 0.000 2.017 192 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 192 L C 2.309 179.122 176.870 -0.094 0.000 1.073 192 L CA 2.719 57.481 54.840 -0.130 0.000 0.745 192 L CB -0.573 41.318 42.059 -0.280 0.000 0.894 192 L HN 0.580 nan 8.230 nan 0.000 0.432 193 E N -0.872 119.283 120.200 -0.076 0.000 2.110 193 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 193 E C 2.143 178.728 176.600 -0.026 0.000 0.988 193 E CA 1.401 57.771 56.400 -0.050 0.000 0.804 193 E CB -0.183 29.493 29.700 -0.040 0.000 0.745 193 E HN 0.458 nan 8.360 nan 0.000 0.458 194 L N 0.890 122.102 121.223 -0.018 0.000 1.961 194 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 194 L C 2.318 179.189 176.870 0.001 0.000 1.072 194 L CA 2.396 57.233 54.840 -0.005 0.000 0.749 194 L CB -1.029 41.030 42.059 0.001 0.000 0.889 194 L HN 0.135 nan 8.230 nan 0.000 0.432 195 A N -0.657 122.171 122.820 0.013 0.000 1.948 195 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 195 A C 2.163 179.766 177.584 0.032 0.000 1.177 195 A CA 1.891 53.950 52.037 0.037 0.000 0.636 195 A CB -1.015 18.038 19.000 0.089 0.000 0.815 195 A HN 0.475 nan 8.150 nan 0.000 0.449 196 L N 0.006 121.239 121.223 0.016 0.000 2.265 196 L HA -0.119 4.221 4.340 -0.000 0.000 0.215 196 L C 1.789 178.667 176.870 0.013 0.000 1.117 196 L CA 1.557 56.407 54.840 0.017 0.000 0.782 196 L CB -1.181 40.872 42.059 -0.011 0.000 0.914 196 L HN 0.459 nan 8.230 nan 0.000 0.441 197 N N -1.612 117.090 118.700 0.003 0.000 2.499 197 N HA -0.022 4.718 4.740 -0.000 0.000 0.182 197 N C 1.559 177.064 175.510 -0.008 0.000 1.034 197 N CA 0.273 53.323 53.050 -0.000 0.000 0.882 197 N CB 0.307 38.792 38.487 -0.003 0.000 1.125 197 N HN 0.440 nan 8.380 nan 0.000 0.436 198 Q N 1.196 120.986 119.800 -0.015 0.000 1.921 198 Q HA -0.082 4.258 4.340 -0.000 0.000 0.208 198 Q C 0.203 176.172 176.000 -0.053 0.000 0.994 198 Q CA 1.262 57.046 55.803 -0.031 0.000 0.857 198 Q CB -0.202 28.515 28.738 -0.034 0.000 0.925 198 Q HN 0.131 nan 8.270 nan 0.000 0.421 199 K N 0.911 121.256 120.400 -0.092 0.000 2.109 199 K HA 0.236 4.556 4.320 -0.000 0.000 0.243 199 K C -0.352 176.213 176.600 -0.058 0.000 1.006 199 K CA -0.516 55.685 56.287 -0.143 0.000 0.917 199 K CB 0.758 33.015 32.500 -0.404 0.000 1.081 199 K HN -0.118 nan 8.250 nan 0.000 0.468 200 K N 1.873 122.257 120.400 -0.028 0.000 2.231 200 K HA 0.154 4.474 4.320 -0.000 0.000 0.275 200 K C -0.922 175.740 176.600 0.104 0.000 1.105 200 K CA -0.340 55.969 56.287 0.036 0.000 0.931 200 K CB 0.322 32.842 32.500 0.034 0.000 1.296 200 K HN 0.342 nan 8.250 nan 0.000 0.446 201 V N 4.778 124.774 119.914 0.136 0.000 2.585 201 V HA -0.045 4.075 4.120 -0.000 0.000 0.296 201 V C 1.095 177.282 176.094 0.156 0.000 1.035 201 V CA 0.204 62.625 62.300 0.201 0.000 1.084 201 V CB 0.918 32.854 31.823 0.189 0.000 0.953 201 V HN 0.820 nan 8.190 nan 0.000 0.483 202 N N 2.895 121.688 118.700 0.156 0.000 2.368 202 N HA 0.316 5.056 4.740 -0.000 0.000 0.178 202 N C -0.057 175.532 175.510 0.131 0.000 1.021 202 N CA 0.279 53.403 53.050 0.122 0.000 0.875 202 N CB 0.425 38.973 38.487 0.101 0.000 1.020 202 N HN 0.645 nan 8.380 nan 0.000 0.433 203 L N -1.029 120.284 121.223 0.150 0.000 2.592 203 L HA 0.425 4.765 4.340 -0.000 0.000 0.258 203 L C -1.987 175.030 176.870 0.244 0.000 0.926 203 L CA -0.890 54.058 54.840 0.180 0.000 0.885 203 L CB 1.320 43.461 42.059 0.137 0.000 1.380 203 L HN -0.136 nan 8.230 nan 0.000 0.415 204 F N 5.461 125.477 119.950 0.110 0.000 2.385 204 F HA 0.588 5.115 4.527 -0.000 0.000 0.360 204 F C -1.419 174.470 175.800 0.149 0.000 1.122 204 F CA -0.991 57.070 58.000 0.103 0.000 1.090 204 F CB 1.041 40.072 39.000 0.053 0.000 1.150 204 F HN 0.423 nan 8.300 nan 0.000 0.472 205 F N 5.883 125.517 119.950 -0.527 0.000 2.469 205 F HA 0.695 5.222 4.527 -0.000 0.000 0.332 205 F C -0.572 174.824 175.800 -0.673 0.000 1.103 205 F CA -0.101 57.601 58.000 -0.495 0.000 0.979 205 F CB 1.646 40.528 39.000 -0.197 0.000 1.137 205 F HN 0.592 nan 8.300 nan 0.000 0.463 206 T N 4.524 118.184 114.554 -1.490 0.000 2.770 206 T HA 0.294 4.644 4.350 -0.000 0.000 0.323 206 T C -1.943 172.253 174.700 -0.839 0.000 1.683 206 T CA -0.821 60.646 62.100 -1.054 0.000 1.024 206 T CB 1.214 69.664 68.868 -0.696 0.000 1.557 206 T HN 0.801 nan 8.240 nan 0.000 0.494 207 E N 1.029 120.944 120.200 -0.474 0.000 2.221 207 E HA 0.696 5.046 4.350 -0.000 0.000 0.268 207 E C -1.083 175.445 176.600 -0.120 0.000 0.933 207 E CA -0.970 55.276 56.400 -0.256 0.000 0.809 207 E CB 1.983 31.627 29.700 -0.092 0.000 1.190 207 E HN 0.481 nan 8.360 nan 0.000 0.406 208 S N 2.303 117.966 115.700 -0.062 0.000 2.653 208 S HA 0.365 4.835 4.470 -0.000 0.000 0.268 208 S C -2.846 171.761 174.600 0.012 0.000 1.153 208 S CA -1.098 57.087 58.200 -0.025 0.000 1.036 208 S CB 1.149 64.329 63.200 -0.033 0.000 1.103 208 S HN 0.319 nan 8.310 nan 0.000 0.466 209 P HA 0.224 nan 4.420 nan 0.000 0.271 209 P C -0.023 177.235 177.300 -0.070 0.000 1.233 209 P CA -0.046 63.018 63.100 -0.060 0.000 0.789 209 P CB 0.456 32.060 31.700 -0.160 0.000 0.951 210 T N 0.678 115.157 114.554 -0.125 0.000 2.881 210 T HA 0.325 4.675 4.350 -0.000 0.000 0.278 210 T C -0.131 174.405 174.700 -0.272 0.000 0.982 210 T CA -0.274 61.775 62.100 -0.086 0.000 0.989 210 T CB 0.028 68.889 68.868 -0.012 0.000 1.058 210 T HN 0.396 nan 8.240 nan 0.000 0.529 211 N N 0.891 119.552 118.700 -0.066 0.000 2.342 211 N HA 0.482 5.222 4.740 -0.000 0.000 0.293 211 N C -2.212 173.208 175.510 -0.149 0.000 1.026 211 N CA -1.920 51.082 53.050 -0.081 0.000 0.857 211 N CB 2.036 40.751 38.487 0.381 0.000 1.256 211 N HN 0.175 nan 8.380 nan 0.000 0.484 212 P HA 0.221 nan 4.420 nan 0.000 0.275 212 P C -0.288 176.617 177.300 -0.658 0.000 1.310 212 P CA 0.109 62.887 63.100 -0.536 0.000 0.904 212 P CB 0.043 31.407 31.700 -0.560 0.000 1.381 213 F N 0.287 120.062 119.950 -0.291 0.000 2.731 213 F HA 0.278 4.805 4.527 -0.000 0.000 0.304 213 F C 1.217 176.956 175.800 -0.101 0.000 1.133 213 F CA -0.509 57.285 58.000 -0.343 0.000 1.380 213 F CB -0.937 37.814 39.000 -0.415 0.000 1.079 213 F HN -0.302 nan 8.300 nan 0.000 0.550 214 L N 0.405 121.566 121.223 -0.103 0.000 3.833 214 L HA -0.309 4.031 4.340 -0.000 0.000 0.447 214 L C 0.348 177.287 176.870 0.115 0.000 1.213 214 L CA 0.188 54.949 54.840 -0.131 0.000 0.801 214 L CB -1.424 40.547 42.059 -0.147 0.000 1.676 214 L HN 0.131 nan 8.230 nan 0.000 0.883 215 R N -0.170 120.409 120.500 0.131 0.000 2.438 215 R HA 0.411 4.751 4.340 -0.000 0.000 0.287 215 R C 0.046 176.407 176.300 0.100 0.000 1.077 215 R CA -0.214 55.996 56.100 0.184 0.000 1.034 215 R CB 0.908 31.270 30.300 0.104 0.000 0.993 215 R HN 0.251 nan 8.270 nan 0.000 0.459 216 C N 1.796 121.171 119.300 0.125 0.000 2.397 216 C HA 0.623 5.083 4.460 -0.000 0.000 0.343 216 C C 0.309 175.318 174.990 0.031 0.000 1.188 216 C CA -0.767 58.274 59.018 0.039 0.000 1.992 216 C CB 1.694 29.435 27.740 0.001 0.000 2.358 216 C HN 0.452 nan 8.230 nan 0.000 0.518 217 V N 1.605 121.532 119.914 0.021 0.000 2.495 217 V HA 0.262 4.382 4.120 -0.000 0.000 0.298 217 V C -0.148 175.957 176.094 0.020 0.000 1.031 217 V CA -0.166 62.158 62.300 0.040 0.000 0.871 217 V CB 1.752 33.630 31.823 0.092 0.000 0.988 217 V HN 0.887 nan 8.190 nan 0.000 0.432 218 D N 4.060 124.467 120.400 0.010 0.000 2.429 218 D HA 0.113 4.753 4.640 -0.000 0.000 0.253 218 D C 1.212 177.519 176.300 0.011 0.000 1.294 218 D CA 0.326 54.325 54.000 -0.001 0.000 1.063 218 D CB 0.411 41.209 40.800 -0.003 0.000 1.096 218 D HN 0.494 nan 8.370 nan 0.000 0.516 219 I N 2.041 122.619 120.570 0.014 0.000 2.113 219 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 219 I C 2.395 178.512 176.117 0.001 0.000 1.064 219 I CA 1.110 62.422 61.300 0.019 0.000 1.320 219 I CB -0.123 37.884 38.000 0.011 0.000 1.028 219 I HN 0.445 nan 8.210 nan 0.000 0.406 220 E N 0.715 120.913 120.200 -0.002 0.000 2.049 220 E HA -0.296 4.054 4.350 -0.000 0.000 0.198 220 E C 2.179 178.767 176.600 -0.020 0.000 1.007 220 E CA 1.838 58.234 56.400 -0.006 0.000 0.809 220 E CB -0.115 29.586 29.700 0.002 0.000 0.749 220 E HN 0.297 nan 8.360 nan 0.000 0.450 221 L N 0.567 121.781 121.223 -0.016 0.000 1.948 221 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 221 L C 2.460 179.297 176.870 -0.055 0.000 1.074 221 L CA 1.561 56.385 54.840 -0.026 0.000 0.753 221 L CB -0.992 41.057 42.059 -0.016 0.000 0.888 221 L HN 0.032 nan 8.230 nan 0.000 0.432 222 V N -0.298 119.582 119.914 -0.057 0.000 2.277 222 V HA -0.414 3.706 4.120 -0.000 0.000 0.253 222 V C 2.679 178.700 176.094 -0.122 0.000 1.067 222 V CA 2.203 64.443 62.300 -0.101 0.000 1.047 222 V CB -0.811 30.998 31.823 -0.024 0.000 0.649 222 V HN 0.634 nan 8.190 nan 0.000 0.447 223 S N -1.265 114.363 115.700 -0.119 0.000 2.353 223 S HA -0.281 4.189 4.470 -0.000 0.000 0.222 223 S C 1.980 176.368 174.600 -0.353 0.000 1.035 223 S CA 1.995 60.018 58.200 -0.295 0.000 1.025 223 S CB -0.334 62.716 63.200 -0.251 0.000 0.902 223 S HN 0.565 nan 8.310 nan 0.000 0.440 224 K N 0.873 121.178 120.400 -0.159 0.000 2.044 224 K HA -0.084 4.236 4.320 -0.000 0.000 0.210 224 K C 1.988 178.560 176.600 -0.046 0.000 1.049 224 K CA 1.272 57.521 56.287 -0.064 0.000 0.927 224 K CB -0.344 32.143 32.500 -0.023 0.000 0.713 224 K HN 0.277 nan 8.250 nan 0.000 0.443 225 L N 0.042 121.223 121.223 -0.070 0.000 2.017 225 L HA -0.293 4.047 4.340 -0.000 0.000 0.208 225 L C 2.663 179.509 176.870 -0.040 0.000 1.073 225 L CA 1.195 56.002 54.840 -0.056 0.000 0.745 225 L CB -0.767 41.238 42.059 -0.089 0.000 0.894 225 L HN 0.382 nan 8.230 nan 0.000 0.432 226 C N -0.592 118.664 119.300 -0.075 0.000 2.442 226 C HA -0.199 4.261 4.460 -0.000 0.000 0.279 226 C C 2.651 177.702 174.990 0.101 0.000 1.237 226 C CA 0.823 59.835 59.018 -0.009 0.000 1.722 226 C CB -1.251 26.478 27.740 -0.019 0.000 2.056 226 C HN 0.510 nan 8.230 nan 0.000 0.469 227 H N -0.286 118.806 119.070 0.037 0.000 2.492 227 H HA -0.178 4.378 4.556 -0.000 0.000 0.296 227 H C 2.229 177.572 175.328 0.026 0.000 1.095 227 H CA 1.207 57.276 56.048 0.035 0.000 1.281 227 H CB -0.073 29.709 29.762 0.034 0.000 1.374 227 H HN 0.623 nan 8.280 nan 0.000 0.545 228 E N 0.664 120.944 120.200 0.133 0.000 2.150 228 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 228 E C 1.123 177.760 176.600 0.061 0.000 0.985 228 E CA 0.706 57.152 56.400 0.076 0.000 0.814 228 E CB 0.345 30.071 29.700 0.043 0.000 0.752 228 E HN 0.276 nan 8.360 nan 0.000 0.466 229 K N -0.938 119.501 120.400 0.066 0.000 2.399 229 K HA 0.148 4.467 4.320 -0.000 0.000 0.204 229 K C 0.678 177.320 176.600 0.070 0.000 1.023 229 K CA 0.600 56.921 56.287 0.056 0.000 1.127 229 K CB 1.371 33.897 32.500 0.043 0.000 0.856 229 K HN 0.238 nan 8.250 nan 0.000 0.514 230 G N 1.463 110.316 108.800 0.089 0.000 2.162 230 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 230 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 230 G C 0.371 175.339 174.900 0.115 0.000 0.976 230 G CA 0.385 45.537 45.100 0.086 0.000 0.655 230 G HN 0.518 nan 8.290 nan 0.000 0.533 231 A N -0.413 122.494 122.820 0.145 0.000 2.332 231 A HA 0.776 5.096 4.320 -0.000 0.000 0.258 231 A C 0.557 178.279 177.584 0.230 0.000 1.087 231 A CA -0.097 52.039 52.037 0.165 0.000 0.802 231 A CB 0.587 19.678 19.000 0.151 0.000 1.042 231 A HN 0.762 nan 8.150 nan 0.000 0.489 232 L N 0.941 122.289 121.223 0.210 0.000 2.352 232 L HA 0.566 4.906 4.340 -0.000 0.000 0.269 232 L C -0.844 176.170 176.870 0.239 0.000 1.034 232 L CA -0.799 54.178 54.840 0.228 0.000 0.806 232 L CB 1.865 44.020 42.059 0.160 0.000 1.244 232 L HN 0.430 nan 8.230 nan 0.000 0.447 233 V N 1.218 121.271 119.914 0.231 0.000 2.483 233 V HA 0.311 4.431 4.120 -0.000 0.000 0.297 233 V C -0.658 175.508 176.094 0.119 0.000 1.027 233 V CA -0.616 61.795 62.300 0.186 0.000 0.855 233 V CB 1.777 33.681 31.823 0.134 0.000 0.995 233 V HN 0.833 nan 8.190 nan 0.000 0.424 234 C N 7.236 126.571 119.300 0.059 0.000 2.408 234 C HA 0.762 5.222 4.460 -0.000 0.000 0.321 234 C C -0.777 174.129 174.990 -0.140 0.000 1.245 234 C CA -0.385 58.662 59.018 0.049 0.000 1.523 234 C CB 0.361 28.236 27.740 0.224 0.000 2.178 234 C HN 0.743 nan 8.230 nan 0.000 0.488 235 I N 4.805 125.299 120.570 -0.126 0.000 2.433 235 I HA 0.329 4.499 4.170 -0.000 0.000 0.292 235 I C -0.303 175.679 176.117 -0.225 0.000 1.001 235 I CA -0.071 61.094 61.300 -0.225 0.000 1.119 235 I CB 1.682 39.607 38.000 -0.126 0.000 1.289 235 I HN 0.670 nan 8.210 nan 0.000 0.438 236 D N 4.781 124.996 120.400 -0.308 0.000 2.500 236 D HA 0.304 4.944 4.640 -0.000 0.000 0.219 236 D C 0.994 177.154 176.300 -0.233 0.000 1.137 236 D CA -0.235 53.620 54.000 -0.242 0.000 0.946 236 D CB 0.777 41.462 40.800 -0.191 0.000 1.022 236 D HN 0.725 nan 8.370 nan 0.000 0.518 237 G N 2.466 111.024 108.800 -0.403 0.000 3.374 237 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.252 237 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.252 237 G C 1.282 176.054 174.900 -0.214 0.000 1.326 237 G CA -0.084 44.835 45.100 -0.302 0.000 1.133 237 G HN 0.426 nan 8.290 nan 0.000 0.528 238 T N 0.928 115.408 114.554 -0.124 0.000 2.607 238 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 238 T C 1.885 176.763 174.700 0.295 0.000 1.049 238 T CA 1.194 63.349 62.100 0.093 0.000 1.162 238 T CB -0.306 68.544 68.868 -0.030 0.000 0.863 238 T HN 0.313 nan 8.240 nan 0.000 0.424 239 F N 1.364 121.487 119.950 0.288 0.000 2.216 239 F HA 0.051 4.578 4.527 -0.000 0.000 0.300 239 F C 2.531 178.403 175.800 0.120 0.000 1.085 239 F CA 0.727 58.916 58.000 0.315 0.000 1.326 239 F CB -0.696 38.376 39.000 0.120 0.000 1.027 239 F HN 0.144 nan 8.300 nan 0.000 0.497 240 A N -1.258 121.703 122.820 0.235 0.000 1.840 240 A HA 0.092 4.411 4.320 -0.000 0.000 0.214 240 A C 0.873 178.460 177.584 0.004 0.000 1.198 240 A CA 1.564 53.649 52.037 0.080 0.000 0.608 240 A CB -0.705 18.335 19.000 0.067 0.000 0.839 240 A HN 0.257 nan 8.150 nan 0.000 0.443 241 T N -1.485 113.155 114.554 0.143 0.000 0.541 241 T HA -0.060 4.290 4.350 -0.000 0.000 0.774 241 T C -2.545 172.199 174.700 0.074 0.000 0.992 241 T CA 0.142 62.293 62.100 0.085 0.000 4.077 241 T CB -0.412 68.370 68.868 -0.142 0.000 2.303 241 T HN 0.258 nan 8.240 nan 0.000 0.398 242 P HA 0.042 nan 4.420 nan 0.000 0.236 242 P C 1.276 178.554 177.300 -0.038 0.000 1.172 242 P CA 0.769 63.850 63.100 -0.031 0.000 0.759 242 P CB 0.087 31.700 31.700 -0.145 0.000 0.843 243 L N -1.035 120.158 121.223 -0.050 0.000 2.316 243 L HA 0.130 4.469 4.340 -0.000 0.000 0.207 243 L C 1.888 178.719 176.870 -0.065 0.000 1.070 243 L CA 0.645 55.454 54.840 -0.053 0.000 0.820 243 L CB -0.499 41.531 42.059 -0.049 0.000 0.992 243 L HN -0.088 nan 8.230 nan 0.000 0.466 244 N N 0.378 119.031 118.700 -0.079 0.000 2.412 244 N HA -0.012 4.728 4.740 -0.000 0.000 0.184 244 N C 0.033 175.490 175.510 -0.089 0.000 1.101 244 N CA 0.270 53.253 53.050 -0.112 0.000 0.881 244 N CB 0.457 38.860 38.487 -0.140 0.000 0.969 244 N HN 0.457 nan 8.380 nan 0.000 0.459 245 Q N -0.830 118.944 119.800 -0.042 0.000 2.574 245 Q HA 0.142 4.482 4.340 -0.000 0.000 0.265 245 Q C -1.847 174.157 176.000 0.006 0.000 0.975 245 Q CA -0.786 55.002 55.803 -0.024 0.000 0.923 245 Q CB 0.866 29.592 28.738 -0.019 0.000 1.518 245 Q HN -0.246 nan 8.270 nan 0.000 0.401 246 K N 2.202 122.605 120.400 0.004 0.000 2.459 246 K HA 0.375 4.694 4.320 -0.000 0.000 0.218 246 K C 0.590 177.203 176.600 0.023 0.000 1.067 246 K CA 0.368 56.665 56.287 0.017 0.000 1.045 246 K CB 1.237 33.742 32.500 0.007 0.000 1.623 246 K HN 0.709 nan 8.250 nan 0.000 0.509 247 A N 2.201 125.039 122.820 0.030 0.000 1.958 247 A HA -0.177 4.143 4.320 -0.000 0.000 0.221 247 A C 1.953 179.557 177.584 0.033 0.000 1.178 247 A CA 1.376 53.426 52.037 0.023 0.000 0.642 247 A CB -0.370 18.637 19.000 0.011 0.000 0.816 247 A HN 0.578 nan 8.150 nan 0.000 0.453 248 L N -1.361 119.887 121.223 0.041 0.000 2.093 248 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 248 L C 2.999 179.895 176.870 0.043 0.000 1.085 248 L CA 1.059 55.927 54.840 0.047 0.000 0.755 248 L CB -0.476 41.610 42.059 0.045 0.000 0.904 248 L HN 0.475 nan 8.230 nan 0.000 0.435 249 A N -0.415 122.424 122.820 0.031 0.000 2.066 249 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 249 A C 2.002 179.603 177.584 0.027 0.000 1.157 249 A CA 0.734 52.787 52.037 0.026 0.000 0.670 249 A CB -0.312 18.698 19.000 0.016 0.000 0.804 249 A HN 0.399 nan 8.150 nan 0.000 0.453 250 L N -1.722 119.516 121.223 0.026 0.000 2.591 250 L HA 0.224 4.563 4.340 -0.000 0.000 0.228 250 L C 1.666 178.554 176.870 0.029 0.000 1.133 250 L CA 0.667 55.519 54.840 0.021 0.000 0.880 250 L CB -0.074 41.992 42.059 0.012 0.000 1.033 250 L HN 0.561 nan 8.230 nan 0.000 0.450 251 G N -0.453 108.376 108.800 0.050 0.000 2.336 251 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.194 251 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.194 251 G C 0.458 175.421 174.900 0.106 0.000 0.999 251 G CA -0.194 44.952 45.100 0.077 0.000 0.669 251 G HN 0.388 nan 8.290 nan 0.000 0.482 252 A N 0.668 123.530 122.820 0.070 0.000 2.483 252 A HA 0.494 4.814 4.320 -0.000 0.000 0.238 252 A C 1.176 178.840 177.584 0.132 0.000 1.070 252 A CA 1.073 53.160 52.037 0.084 0.000 0.770 252 A CB 0.242 19.271 19.000 0.048 0.000 1.008 252 A HN 0.227 nan 8.150 nan 0.000 0.497 253 D N 0.402 120.903 120.400 0.168 0.000 2.183 253 D HA 0.118 4.758 4.640 -0.000 0.000 0.205 253 D C 0.120 176.475 176.300 0.093 0.000 0.962 253 D CA 1.270 55.358 54.000 0.147 0.000 0.849 253 D CB 0.074 40.978 40.800 0.174 0.000 0.978 253 D HN 0.472 nan 8.370 nan 0.000 0.488 254 L N 0.207 121.482 121.223 0.086 0.000 2.409 254 L HA 0.464 4.804 4.340 -0.000 0.000 0.262 254 L C -0.902 176.000 176.870 0.052 0.000 0.992 254 L CA -0.864 54.016 54.840 0.067 0.000 0.817 254 L CB 3.444 45.544 42.059 0.069 0.000 1.350 254 L HN -0.322 nan 8.230 nan 0.000 0.411 255 V N 4.204 124.148 119.914 0.050 0.000 2.525 255 V HA 0.664 4.784 4.120 -0.000 0.000 0.299 255 V C -1.163 174.960 176.094 0.048 0.000 1.034 255 V CA -0.458 61.859 62.300 0.028 0.000 0.863 255 V CB 1.871 33.731 31.823 0.063 0.000 0.999 255 V HN 0.608 nan 8.190 nan 0.000 0.423 256 L N 5.458 126.669 121.223 -0.020 0.000 2.342 256 L HA 0.814 5.154 4.340 -0.000 0.000 0.271 256 L C -0.454 176.333 176.870 -0.138 0.000 1.008 256 L CA 0.105 54.951 54.840 0.011 0.000 0.818 256 L CB 2.066 44.149 42.059 0.039 0.000 1.296 256 L HN 0.686 nan 8.230 nan 0.000 0.427 257 H N 0.669 119.732 119.070 -0.012 0.000 2.869 257 H HA 0.517 5.073 4.556 -0.000 0.000 0.342 257 H C -1.017 174.275 175.328 -0.061 0.000 1.250 257 H CA -0.827 55.208 56.048 -0.023 0.000 1.217 257 H CB 2.216 31.970 29.762 -0.013 0.000 1.917 257 H HN 0.682 nan 8.280 nan 0.000 0.586 258 S N 0.210 115.945 115.700 0.059 0.000 2.399 258 S HA 0.365 4.835 4.470 -0.000 0.000 0.215 258 S C 0.864 175.421 174.600 -0.072 0.000 1.456 258 S CA -0.085 58.072 58.200 -0.072 0.000 1.199 258 S CB 0.017 63.101 63.200 -0.193 0.000 1.063 258 S HN 0.720 nan 8.310 nan 0.000 0.476 259 A N 3.105 125.896 122.820 -0.048 0.000 2.093 259 A HA -0.078 4.242 4.320 -0.000 0.000 0.222 259 A C 2.020 179.543 177.584 -0.103 0.000 1.162 259 A CA 2.341 54.344 52.037 -0.058 0.000 0.655 259 A CB -1.129 17.836 19.000 -0.058 0.000 0.805 259 A HN 0.735 nan 8.150 nan 0.000 0.461 260 T N -0.091 114.371 114.554 -0.152 0.000 2.849 260 T HA -0.124 4.226 4.350 -0.000 0.000 0.270 260 T C 1.715 176.242 174.700 -0.288 0.000 1.066 260 T CA 1.547 63.526 62.100 -0.202 0.000 1.130 260 T CB -0.057 68.672 68.868 -0.231 0.000 0.864 260 T HN 0.512 nan 8.240 nan 0.000 0.481 261 K N 0.537 120.725 120.400 -0.353 0.000 2.311 261 K HA 0.242 4.562 4.320 -0.000 0.000 0.206 261 K C 1.812 178.190 176.600 -0.371 0.000 1.056 261 K CA 0.584 56.543 56.287 -0.547 0.000 1.051 261 K CB -0.958 31.079 32.500 -0.772 0.000 1.299 261 K HN 0.234 nan 8.250 nan 0.000 0.461 262 F N 1.719 121.617 119.950 -0.087 0.000 2.219 262 F HA 0.085 4.612 4.527 -0.000 0.000 0.294 262 F C 2.463 178.249 175.800 -0.024 0.000 1.086 262 F CA 0.562 58.555 58.000 -0.013 0.000 1.330 262 F CB -0.722 38.308 39.000 0.050 0.000 1.047 262 F HN -0.024 nan 8.300 nan 0.000 0.495 263 L N -0.337 120.971 121.223 0.142 0.000 2.013 263 L HA -0.213 4.126 4.340 -0.000 0.000 0.212 263 L C 2.666 179.554 176.870 0.031 0.000 1.073 263 L CA 1.685 56.552 54.840 0.044 0.000 0.753 263 L CB -1.317 40.728 42.059 -0.024 0.000 0.890 263 L HN 0.295 nan 8.230 nan 0.000 0.432 264 G N -1.682 107.124 108.800 0.010 0.000 2.395 264 G HA2 0.046 4.006 3.960 -0.000 0.000 0.214 264 G HA3 0.046 4.006 3.960 -0.000 0.000 0.214 264 G C 1.325 176.306 174.900 0.135 0.000 1.177 264 G CA 0.654 45.770 45.100 0.026 0.000 0.794 264 G HN 0.545 nan 8.290 nan 0.000 0.532 265 G N -0.657 108.172 108.800 0.048 0.000 2.200 265 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.267 265 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.267 265 G C 0.676 175.480 174.900 -0.159 0.000 0.993 265 G CA 1.343 46.433 45.100 -0.016 0.000 0.701 265 G HN 0.692 nan 8.290 nan 0.000 0.524 266 H N -0.787 118.245 119.070 -0.063 0.000 2.923 266 H HA 0.269 4.825 4.556 -0.000 0.000 0.268 266 H C 1.130 176.412 175.328 -0.077 0.000 1.148 266 H CA -0.129 55.887 56.048 -0.054 0.000 1.146 266 H CB 0.427 30.162 29.762 -0.044 0.000 1.607 266 H HN 0.292 nan 8.280 nan 0.000 0.566 267 N N 2.167 120.848 118.700 -0.032 0.000 2.714 267 N HA -0.160 4.580 4.740 -0.000 0.000 0.253 267 N C -0.672 174.798 175.510 -0.066 0.000 1.024 267 N CA 1.445 54.442 53.050 -0.088 0.000 0.726 267 N CB -1.058 37.361 38.487 -0.113 0.000 0.908 267 N HN 0.765 nan 8.380 nan 0.000 0.542 268 D N -2.560 117.813 120.400 -0.045 0.000 2.615 268 D HA 0.302 4.942 4.640 -0.000 0.000 0.274 268 D C -0.084 176.184 176.300 -0.053 0.000 1.512 268 D CA -0.171 53.801 54.000 -0.046 0.000 0.803 268 D CB -0.091 40.695 40.800 -0.023 0.000 1.182 268 D HN 0.106 nan 8.370 nan 0.000 0.473 269 V N 0.099 119.974 119.914 -0.065 0.000 3.108 269 V HA 0.408 4.528 4.120 -0.000 0.000 0.287 269 V C -2.000 174.044 176.094 -0.082 0.000 1.436 269 V CA -0.817 61.444 62.300 -0.065 0.000 1.001 269 V CB 2.150 33.940 31.823 -0.055 0.000 1.141 269 V HN 0.134 nan 8.190 nan 0.000 0.443 270 L N 4.898 126.075 121.223 -0.077 0.000 2.334 270 L HA 1.016 5.356 4.340 -0.000 0.000 0.276 270 L C 0.009 176.834 176.870 -0.075 0.000 1.014 270 L CA -0.362 54.425 54.840 -0.088 0.000 0.815 270 L CB 1.615 43.625 42.059 -0.082 0.000 1.268 270 L HN 1.001 nan 8.230 nan 0.000 0.428 271 A N 1.419 124.190 122.820 -0.082 0.000 2.605 271 A HA 0.760 5.080 4.320 -0.000 0.000 0.294 271 A C -0.732 176.809 177.584 -0.071 0.000 1.062 271 A CA -0.235 51.762 52.037 -0.068 0.000 0.682 271 A CB 1.654 20.617 19.000 -0.062 0.000 1.278 271 A HN 0.755 nan 8.150 nan 0.000 0.410 272 G N -0.773 107.988 108.800 -0.064 0.000 2.420 272 G HA2 0.571 4.531 3.960 -0.000 0.000 0.331 272 G HA3 0.571 4.531 3.960 -0.000 0.000 0.331 272 G C -0.983 173.887 174.900 -0.051 0.000 1.168 272 G CA -0.439 44.623 45.100 -0.064 0.000 0.936 272 G HN 1.278 nan 8.290 nan 0.000 0.479 273 C N 1.583 120.871 119.300 -0.020 0.000 2.609 273 C HA 0.774 5.233 4.460 -0.000 0.000 0.313 273 C C -0.728 174.277 174.990 0.026 0.000 1.175 273 C CA -0.564 58.458 59.018 0.006 0.000 1.434 273 C CB 0.004 27.778 27.740 0.055 0.000 2.005 273 C HN 0.597 nan 8.230 nan 0.000 0.471 274 I N 4.785 125.359 120.570 0.007 0.000 2.571 274 I HA 0.332 4.502 4.170 -0.000 0.000 0.286 274 I C -0.450 175.678 176.117 0.018 0.000 1.134 274 I CA 0.192 61.502 61.300 0.016 0.000 1.052 274 I CB 1.997 39.986 38.000 -0.019 0.000 1.237 274 I HN 0.605 nan 8.210 nan 0.000 0.435 275 S N 3.459 119.186 115.700 0.046 0.000 2.536 275 S HA 1.002 5.472 4.470 -0.000 0.000 0.298 275 S C 0.009 174.633 174.600 0.039 0.000 1.083 275 S CA -0.707 57.514 58.200 0.036 0.000 0.995 275 S CB 2.511 65.736 63.200 0.041 0.000 1.058 275 S HN 0.992 nan 8.310 nan 0.000 0.488 276 G N 1.106 109.924 108.800 0.030 0.000 2.360 276 G HA2 0.459 4.419 3.960 -0.000 0.000 0.276 276 G HA3 0.459 4.419 3.960 -0.000 0.000 0.276 276 G C -3.563 171.352 174.900 0.026 0.000 1.256 276 G CA -0.706 44.414 45.100 0.034 0.000 0.890 276 G HN 0.520 nan 8.290 nan 0.000 0.486 277 P HA 0.301 nan 4.420 nan 0.000 0.274 277 P C 1.025 178.334 177.300 0.014 0.000 1.231 277 P CA -0.450 62.661 63.100 0.018 0.000 0.790 277 P CB 1.786 33.495 31.700 0.015 0.000 0.951 278 L N 2.292 123.523 121.223 0.013 0.000 1.970 278 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 278 L C 2.711 179.585 176.870 0.008 0.000 1.071 278 L CA 1.978 56.825 54.840 0.012 0.000 0.751 278 L CB -0.604 41.463 42.059 0.013 0.000 0.889 278 L HN 0.449 nan 8.230 nan 0.000 0.432 279 K N -0.460 119.943 120.400 0.006 0.000 2.127 279 K HA -0.266 4.054 4.320 -0.000 0.000 0.212 279 K C 1.972 178.575 176.600 0.004 0.000 1.050 279 K CA 1.987 58.276 56.287 0.003 0.000 0.929 279 K CB -0.220 32.280 32.500 0.001 0.000 0.715 279 K HN 0.349 nan 8.250 nan 0.000 0.457 280 L N -0.606 120.621 121.223 0.008 0.000 2.062 280 L HA -0.114 4.226 4.340 -0.000 0.000 0.202 280 L C 2.401 179.275 176.870 0.005 0.000 1.079 280 L CA 0.531 55.377 54.840 0.011 0.000 0.755 280 L CB -0.559 41.512 42.059 0.020 0.000 0.913 280 L HN 0.015 nan 8.230 nan 0.000 0.445 281 V N 0.240 120.157 119.914 0.005 0.000 2.370 281 V HA -0.346 3.774 4.120 -0.000 0.000 0.252 281 V C 2.810 178.894 176.094 -0.016 0.000 1.068 281 V CA 2.457 64.754 62.300 -0.005 0.000 1.061 281 V CB -0.233 31.589 31.823 -0.001 0.000 0.656 281 V HN 0.726 nan 8.190 nan 0.000 0.455 282 S N -1.345 114.349 115.700 -0.010 0.000 2.383 282 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 282 S C 1.890 176.472 174.600 -0.030 0.000 1.026 282 S CA 1.379 59.568 58.200 -0.019 0.000 0.981 282 S CB -0.508 62.688 63.200 -0.005 0.000 0.818 282 S HN 0.711 nan 8.310 nan 0.000 0.472 283 E N 1.285 121.475 120.200 -0.016 0.000 2.110 283 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 283 E C 2.045 178.634 176.600 -0.017 0.000 0.988 283 E CA 1.274 57.667 56.400 -0.012 0.000 0.804 283 E CB -0.347 29.353 29.700 0.000 0.000 0.745 283 E HN 0.677 nan 8.360 nan 0.000 0.458 284 I N 0.439 120.997 120.570 -0.020 0.000 2.233 284 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 284 I C 2.689 178.788 176.117 -0.030 0.000 1.093 284 I CA 0.886 62.175 61.300 -0.018 0.000 1.380 284 I CB -0.254 37.729 38.000 -0.028 0.000 1.067 284 I HN -0.017 nan 8.210 nan 0.000 0.413 285 R N 1.506 121.961 120.500 -0.075 0.000 2.117 285 R HA -0.222 4.118 4.340 -0.000 0.000 0.243 285 R C 1.965 178.081 176.300 -0.307 0.000 1.143 285 R CA 1.945 57.952 56.100 -0.155 0.000 0.968 285 R CB -0.294 29.910 30.300 -0.159 0.000 0.863 285 R HN 0.302 nan 8.270 nan 0.000 0.444 286 N N 0.249 118.836 118.700 -0.187 0.000 2.080 286 N HA -0.152 4.588 4.740 -0.000 0.000 0.189 286 N C 1.455 176.949 175.510 -0.026 0.000 1.036 286 N CA 1.329 54.298 53.050 -0.134 0.000 0.846 286 N CB -0.382 38.077 38.487 -0.047 0.000 1.015 286 N HN 0.214 nan 8.380 nan 0.000 0.423 287 L N 0.347 121.578 121.223 0.014 0.000 2.201 287 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 287 L C 2.071 179.003 176.870 0.102 0.000 1.105 287 L CA 1.658 56.532 54.840 0.058 0.000 0.775 287 L CB -0.759 41.331 42.059 0.052 0.000 0.913 287 L HN 0.286 nan 8.230 nan 0.000 0.440 288 H N -1.207 117.858 119.070 -0.008 0.000 2.357 288 H HA -0.155 4.401 4.556 -0.000 0.000 0.301 288 H C 1.964 177.399 175.328 0.178 0.000 1.082 288 H CA 2.229 58.302 56.048 0.041 0.000 1.342 288 H CB -0.293 29.465 29.762 -0.007 0.000 1.389 288 H HN 0.600 nan 8.280 nan 0.000 0.511 289 H N -1.118 117.987 119.070 0.059 0.000 2.543 289 H HA -0.019 4.537 4.556 -0.000 0.000 0.286 289 H C 1.652 177.056 175.328 0.125 0.000 1.037 289 H CA 0.762 56.879 56.048 0.116 0.000 1.250 289 H CB 0.380 30.246 29.762 0.173 0.000 1.373 289 H HN 0.395 nan 8.280 nan 0.000 0.580 290 I N -0.285 120.390 120.570 0.175 0.000 2.899 290 I HA -0.138 4.032 4.170 -0.000 0.000 0.257 290 I C 1.751 177.912 176.117 0.074 0.000 1.115 290 I CA 0.323 61.699 61.300 0.126 0.000 1.451 290 I CB 0.144 38.204 38.000 0.099 0.000 1.251 290 I HN 0.149 nan 8.210 nan 0.000 0.456 291 L N 1.175 122.430 121.223 0.054 0.000 2.265 291 L HA -0.017 4.323 4.340 -0.000 0.000 0.215 291 L C 1.138 178.012 176.870 0.008 0.000 1.117 291 L CA 0.784 55.649 54.840 0.041 0.000 0.782 291 L CB -1.147 40.949 42.059 0.061 0.000 0.914 291 L HN 0.538 nan 8.230 nan 0.000 0.441 292 G N 0.795 109.561 108.800 -0.056 0.000 2.367 292 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.295 292 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.295 292 G C 0.472 175.331 174.900 -0.068 0.000 1.019 292 G CA 0.174 45.215 45.100 -0.097 0.000 1.224 292 G HN 0.541 nan 8.290 nan 0.000 0.510 293 G N -0.392 108.372 108.800 -0.059 0.000 4.486 293 G HA2 0.722 4.682 3.960 -0.000 0.000 0.306 293 G HA3 0.722 4.682 3.960 -0.000 0.000 0.306 293 G C 0.692 175.727 174.900 0.225 0.000 1.331 293 G CA 0.846 46.009 45.100 0.105 0.000 1.113 293 G HN 1.594 nan 8.290 nan 0.000 0.594 294 A N 0.312 123.184 122.820 0.086 0.000 2.483 294 A HA 0.516 4.836 4.320 -0.000 0.000 0.238 294 A C -0.028 177.594 177.584 0.063 0.000 1.070 294 A CA -0.169 51.938 52.037 0.115 0.000 0.770 294 A CB 0.672 19.667 19.000 -0.008 0.000 1.008 294 A HN 0.771 nan 8.150 nan 0.000 0.497 295 L N 2.605 123.860 121.223 0.053 0.000 2.289 295 L HA 0.274 4.614 4.340 -0.000 0.000 0.285 295 L C 0.488 177.343 176.870 -0.025 0.000 1.049 295 L CA -0.373 54.470 54.840 0.004 0.000 0.804 295 L CB 0.833 42.889 42.059 -0.006 0.000 1.195 295 L HN 0.817 nan 8.230 nan 0.000 0.428 296 N N 5.312 123.992 118.700 -0.033 0.000 2.492 296 N HA 0.093 4.833 4.740 -0.000 0.000 0.262 296 N C -1.904 173.583 175.510 -0.038 0.000 1.202 296 N CA -1.095 51.928 53.050 -0.045 0.000 0.926 296 N CB 1.550 40.011 38.487 -0.043 0.000 1.078 296 N HN 0.485 nan 8.380 nan 0.000 0.454 297 P HA -0.138 nan 4.420 nan 0.000 0.216 297 P C 0.859 178.160 177.300 0.001 0.000 1.153 297 P CA 1.226 64.307 63.100 -0.032 0.000 0.858 297 P CB 0.234 31.903 31.700 -0.051 0.000 0.789 298 N N -0.536 118.157 118.700 -0.011 0.000 2.104 298 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 298 N C 1.721 177.257 175.510 0.043 0.000 1.024 298 N CA 1.698 54.756 53.050 0.012 0.000 0.853 298 N CB -0.691 37.787 38.487 -0.015 0.000 1.008 298 N HN 0.080 nan 8.380 nan 0.000 0.424 299 A N 1.268 124.092 122.820 0.007 0.000 1.877 299 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 299 A C 2.430 180.012 177.584 -0.003 0.000 1.186 299 A CA 1.897 53.930 52.037 -0.006 0.000 0.620 299 A CB -0.856 18.128 19.000 -0.025 0.000 0.822 299 A HN 0.323 nan 8.150 nan 0.000 0.443 300 A N -1.515 121.307 122.820 0.004 0.000 1.948 300 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 300 A C 2.162 179.756 177.584 0.016 0.000 1.177 300 A CA 1.896 53.932 52.037 -0.002 0.000 0.636 300 A CB -0.811 18.188 19.000 -0.002 0.000 0.815 300 A HN 0.799 nan 8.150 nan 0.000 0.449 301 Y N 0.047 120.312 120.300 -0.059 0.000 2.263 301 Y HA -0.003 4.547 4.550 -0.000 0.000 0.292 301 Y C 1.908 177.767 175.900 -0.069 0.000 1.130 301 Y CA 1.293 59.357 58.100 -0.059 0.000 1.179 301 Y CB -0.176 38.252 38.460 -0.054 0.000 0.998 301 Y HN 0.195 nan 8.280 nan 0.000 0.532 302 L N -0.286 120.911 121.223 -0.043 0.000 2.191 302 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 302 L C 2.077 178.829 176.870 -0.197 0.000 1.103 302 L CA 1.389 56.150 54.840 -0.132 0.000 0.769 302 L CB -0.394 41.635 42.059 -0.049 0.000 0.908 302 L HN 0.347 nan 8.230 nan 0.000 0.438 303 I N -0.782 119.696 120.570 -0.153 0.000 2.400 303 I HA -0.217 3.952 4.170 -0.000 0.000 0.248 303 I C 2.315 178.330 176.117 -0.169 0.000 1.109 303 I CA 0.771 61.994 61.300 -0.129 0.000 1.425 303 I CB 0.010 37.957 38.000 -0.088 0.000 1.094 303 I HN 0.085 nan 8.210 nan 0.000 0.425 304 I N 0.475 120.915 120.570 -0.216 0.000 2.208 304 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 304 I C 2.795 178.734 176.117 -0.297 0.000 1.097 304 I CA 1.412 62.572 61.300 -0.232 0.000 1.363 304 I CB -0.403 37.458 38.000 -0.231 0.000 1.051 304 I HN 0.184 nan 8.210 nan 0.000 0.413 305 R N 0.815 121.032 120.500 -0.472 0.000 2.073 305 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 305 R C 2.338 178.488 176.300 -0.251 0.000 1.134 305 R CA 1.737 57.575 56.100 -0.437 0.000 0.952 305 R CB -0.647 29.301 30.300 -0.586 0.000 0.850 305 R HN 0.447 nan 8.270 nan 0.000 0.433 306 G N 0.264 108.929 108.800 -0.226 0.000 2.448 306 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 306 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 306 G C 1.366 176.282 174.900 0.028 0.000 1.127 306 G CA 0.453 45.512 45.100 -0.068 0.000 0.766 306 G HN 0.260 nan 8.290 nan 0.000 0.552 307 M N 0.045 119.621 119.600 -0.040 0.000 2.492 307 M HA 0.095 4.574 4.480 -0.000 0.000 0.262 307 M C 2.133 178.433 176.300 0.000 0.000 1.090 307 M CA 0.528 55.818 55.300 -0.017 0.000 1.110 307 M CB 0.089 32.650 32.600 -0.064 0.000 1.407 307 M HN 0.025 nan 8.290 nan 0.000 0.470 308 K N -0.008 120.373 120.400 -0.031 0.000 2.281 308 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 308 K C 1.298 177.963 176.600 0.108 0.000 1.046 308 K CA 1.556 57.835 56.287 -0.013 0.000 0.938 308 K CB -0.455 32.010 32.500 -0.058 0.000 0.737 308 K HN 0.416 nan 8.250 nan 0.000 0.458 309 T N -1.981 112.643 114.554 0.116 0.000 3.331 309 T HA 0.163 4.513 4.350 -0.000 0.000 0.282 309 T C 1.149 175.918 174.700 0.115 0.000 1.010 309 T CA -0.460 61.708 62.100 0.113 0.000 0.928 309 T CB 0.078 68.984 68.868 0.064 0.000 1.154 309 T HN -0.111 nan 8.240 nan 0.000 0.516 310 L N 2.967 124.311 121.223 0.203 0.000 1.961 310 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 310 L C 2.772 179.737 176.870 0.158 0.000 1.072 310 L CA 2.326 57.260 54.840 0.155 0.000 0.749 310 L CB -0.932 41.191 42.059 0.106 0.000 0.889 310 L HN 0.631 nan 8.230 nan 0.000 0.432 311 H N -0.385 118.682 119.070 -0.005 0.000 2.357 311 H HA -0.218 4.338 4.556 -0.000 0.000 0.296 311 H C 2.221 177.552 175.328 0.005 0.000 1.108 311 H CA 2.234 58.277 56.048 -0.008 0.000 1.273 311 H CB -1.349 28.408 29.762 -0.008 0.000 1.367 311 H HN 0.438 nan 8.280 nan 0.000 0.498 312 L N 0.260 121.123 121.223 -0.600 0.000 2.017 312 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 312 L C 3.182 179.972 176.870 -0.134 0.000 1.073 312 L CA 1.580 56.183 54.840 -0.396 0.000 0.745 312 L CB -0.379 41.439 42.059 -0.402 0.000 0.894 312 L HN 0.225 nan 8.230 nan 0.000 0.432 313 R N -0.538 119.922 120.500 -0.065 0.000 2.062 313 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 313 R C 2.243 178.569 176.300 0.042 0.000 1.136 313 R CA 1.287 57.395 56.100 0.012 0.000 0.948 313 R CB -0.584 29.744 30.300 0.046 0.000 0.845 313 R HN 0.146 nan 8.270 nan 0.000 0.430 314 V N 1.450 121.384 119.914 0.033 0.000 2.282 314 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 314 V C 2.409 178.500 176.094 -0.004 0.000 1.057 314 V CA 1.891 64.188 62.300 -0.005 0.000 1.032 314 V CB -0.657 31.136 31.823 -0.050 0.000 0.645 314 V HN 0.393 nan 8.190 nan 0.000 0.447 315 Q N -0.595 119.199 119.800 -0.009 0.000 2.077 315 Q HA -0.342 3.998 4.340 -0.000 0.000 0.206 315 Q C 2.419 178.423 176.000 0.006 0.000 0.989 315 Q CA 2.472 58.271 55.803 -0.007 0.000 0.853 315 Q CB -0.147 28.581 28.738 -0.017 0.000 0.907 315 Q HN 0.735 nan 8.270 nan 0.000 0.418 316 Q N 0.205 120.012 119.800 0.012 0.000 2.079 316 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 316 Q C 1.832 177.852 176.000 0.034 0.000 0.974 316 Q CA 1.593 57.410 55.803 0.024 0.000 0.840 316 Q CB 0.088 28.844 28.738 0.030 0.000 0.898 316 Q HN 0.361 nan 8.270 nan 0.000 0.430 317 Q N -0.302 119.543 119.800 0.075 0.000 2.167 317 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 317 Q C 1.767 177.825 176.000 0.097 0.000 0.970 317 Q CA 1.126 57.010 55.803 0.134 0.000 0.855 317 Q CB -0.137 28.751 28.738 0.251 0.000 0.911 317 Q HN 0.423 nan 8.270 nan 0.000 0.438 318 N N 0.472 119.211 118.700 0.066 0.000 2.120 318 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 318 N C 1.827 177.370 175.510 0.054 0.000 1.024 318 N CA 1.442 54.542 53.050 0.085 0.000 0.852 318 N CB -0.172 38.334 38.487 0.032 0.000 1.003 318 N HN 0.104 nan 8.380 nan 0.000 0.424 319 S N 0.070 115.769 115.700 -0.002 0.000 2.336 319 S HA -0.090 4.380 4.470 -0.000 0.000 0.214 319 S C 2.056 176.531 174.600 -0.209 0.000 1.032 319 S CA 1.647 59.822 58.200 -0.042 0.000 1.001 319 S CB -0.986 62.213 63.200 -0.002 0.000 0.953 319 S HN 0.343 nan 8.310 nan 0.000 0.430 320 T N 2.826 117.197 114.554 -0.305 0.000 2.680 320 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 320 T C 2.041 176.159 174.700 -0.970 0.000 1.033 320 T CA 1.559 63.236 62.100 -0.705 0.000 1.152 320 T CB -0.742 67.813 68.868 -0.522 0.000 0.859 320 T HN 0.498 nan 8.240 nan 0.000 0.452 321 A N 1.025 123.462 122.820 -0.638 0.000 1.858 321 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 321 A C 2.270 179.382 177.584 -0.787 0.000 1.190 321 A CA 1.500 53.146 52.037 -0.653 0.000 0.617 321 A CB -0.889 18.064 19.000 -0.079 0.000 0.827 321 A HN 0.402 nan 8.150 nan 0.000 0.443 322 L N -0.065 120.846 121.223 -0.520 0.000 2.017 322 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 322 L C 2.509 179.178 176.870 -0.335 0.000 1.073 322 L CA 1.983 56.587 54.840 -0.393 0.000 0.745 322 L CB -0.617 41.477 42.059 0.058 0.000 0.894 322 L HN 0.334 nan 8.230 nan 0.000 0.432 323 R N -1.383 118.933 120.500 -0.306 0.000 2.081 323 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 323 R C 2.107 178.227 176.300 -0.301 0.000 1.131 323 R CA 1.605 57.580 56.100 -0.207 0.000 0.960 323 R CB -0.426 29.834 30.300 -0.066 0.000 0.856 323 R HN 0.374 nan 8.270 nan 0.000 0.436 324 M N -0.110 119.129 119.600 -0.601 0.000 2.319 324 M HA -0.014 4.466 4.480 -0.000 0.000 0.265 324 M C 2.305 178.379 176.300 -0.377 0.000 1.068 324 M CA 0.963 55.935 55.300 -0.546 0.000 1.118 324 M CB -0.770 31.273 32.600 -0.928 0.000 1.395 324 M HN 0.144 nan 8.290 nan 0.000 0.435 325 A N 0.469 123.044 122.820 -0.410 0.000 1.858 325 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 325 A C 2.049 179.519 177.584 -0.190 0.000 1.190 325 A CA 1.747 53.608 52.037 -0.294 0.000 0.617 325 A CB -0.696 18.058 19.000 -0.410 0.000 0.827 325 A HN 0.532 nan 8.150 nan 0.000 0.443 326 E N -0.230 119.870 120.200 -0.167 0.000 2.070 326 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 326 E C 1.942 178.488 176.600 -0.091 0.000 1.004 326 E CA 1.419 57.756 56.400 -0.105 0.000 0.805 326 E CB -0.391 29.263 29.700 -0.078 0.000 0.744 326 E HN 0.681 nan 8.360 nan 0.000 0.451 327 I N 1.000 121.516 120.570 -0.090 0.000 2.194 327 I HA -0.312 3.858 4.170 -0.000 0.000 0.246 327 I C 2.438 178.519 176.117 -0.060 0.000 1.093 327 I CA 1.152 62.420 61.300 -0.053 0.000 1.355 327 I CB -0.272 37.711 38.000 -0.028 0.000 1.046 327 I HN 0.151 nan 8.210 nan 0.000 0.413 328 L N 0.226 121.363 121.223 -0.143 0.000 2.093 328 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 328 L C 2.583 179.384 176.870 -0.116 0.000 1.085 328 L CA 1.303 56.019 54.840 -0.207 0.000 0.755 328 L CB -0.470 41.328 42.059 -0.434 0.000 0.904 328 L HN 0.274 nan 8.230 nan 0.000 0.435 329 E N 0.506 120.645 120.200 -0.101 0.000 2.077 329 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 329 E C 2.057 178.620 176.600 -0.062 0.000 0.989 329 E CA 1.344 57.695 56.400 -0.081 0.000 0.800 329 E CB 0.001 29.647 29.700 -0.089 0.000 0.746 329 E HN 0.422 nan 8.360 nan 0.000 0.452 330 A N 0.261 123.050 122.820 -0.051 0.000 2.167 330 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 330 A C 0.876 178.438 177.584 -0.037 0.000 1.151 330 A CA 0.147 52.154 52.037 -0.050 0.000 0.735 330 A CB -0.433 18.533 19.000 -0.056 0.000 0.802 330 A HN 0.364 nan 8.150 nan 0.000 0.467 331 H N 1.048 120.061 119.070 -0.094 0.000 2.886 331 H HA 0.109 4.665 4.556 -0.000 0.000 0.329 331 H C -1.495 173.790 175.328 -0.073 0.000 1.044 331 H CA -1.251 54.745 56.048 -0.087 0.000 1.456 331 H CB 1.308 31.000 29.762 -0.116 0.000 1.464 331 H HN 0.128 nan 8.280 nan 0.000 0.573 332 P HA -0.088 nan 4.420 nan 0.000 0.220 332 P C 0.804 178.191 177.300 0.145 0.000 1.148 332 P CA 1.113 64.233 63.100 0.033 0.000 0.803 332 P CB 0.477 32.139 31.700 -0.063 0.000 0.782 333 K N -0.668 119.953 120.400 0.369 0.000 2.426 333 K HA 0.120 4.440 4.320 -0.000 0.000 0.193 333 K C 0.247 176.854 176.600 0.013 0.000 1.028 333 K CA 0.138 56.504 56.287 0.130 0.000 1.047 333 K CB 0.179 32.705 32.500 0.045 0.000 0.821 333 K HN -0.036 nan 8.250 nan 0.000 0.513 334 V N 1.426 121.360 119.914 0.034 0.000 2.350 334 V HA 0.216 4.336 4.120 -0.000 0.000 0.276 334 V C 1.057 177.181 176.094 0.049 0.000 1.028 334 V CA -0.387 61.920 62.300 0.012 0.000 0.860 334 V CB 1.305 33.094 31.823 -0.055 0.000 0.990 334 V HN 0.170 nan 8.190 nan 0.000 0.453 335 R N 2.163 122.712 120.500 0.082 0.000 2.057 335 R HA -0.003 4.337 4.340 -0.000 0.000 0.229 335 R C 0.601 176.945 176.300 0.074 0.000 1.136 335 R CA 1.081 57.226 56.100 0.076 0.000 0.952 335 R CB 0.181 30.543 30.300 0.103 0.000 0.848 335 R HN 0.748 nan 8.270 nan 0.000 0.430 336 H N -1.091 117.991 119.070 0.021 0.000 2.930 336 H HA 0.412 4.968 4.556 -0.000 0.000 0.371 336 H C -1.717 173.570 175.328 -0.069 0.000 1.169 336 H CA -0.733 55.259 56.048 -0.092 0.000 1.157 336 H CB 1.938 31.596 29.762 -0.174 0.000 1.789 336 H HN -0.109 nan 8.280 nan 0.000 0.547 337 V N 5.015 125.062 119.914 0.221 0.000 2.638 337 V HA 0.274 4.394 4.120 -0.000 0.000 0.306 337 V C -1.172 174.991 176.094 0.115 0.000 1.052 337 V CA -0.660 61.765 62.300 0.208 0.000 0.885 337 V CB 1.615 33.508 31.823 0.116 0.000 0.999 337 V HN 0.590 nan 8.190 nan 0.000 0.424 338 Y N 4.565 125.106 120.300 0.402 0.000 2.331 338 Y HA 0.729 5.279 4.550 -0.000 0.000 0.338 338 Y C -0.590 175.561 175.900 0.418 0.000 0.976 338 Y CA -0.714 57.617 58.100 0.385 0.000 1.137 338 Y CB 1.442 40.098 38.460 0.326 0.000 1.172 338 Y HN 0.633 nan 8.280 nan 0.000 0.478 339 Y N 5.111 125.605 120.300 0.323 0.000 2.294 339 Y HA 0.265 4.815 4.550 -0.000 0.000 0.316 339 Y C -2.511 173.260 175.900 -0.216 0.000 1.265 339 Y CA -2.521 55.619 58.100 0.067 0.000 1.149 339 Y CB 2.015 40.505 38.460 0.049 0.000 1.293 339 Y HN 0.272 nan 8.280 nan 0.000 0.416 340 P HA -0.113 nan 4.420 nan 0.000 0.217 340 P C 1.392 178.065 177.300 -1.045 0.000 1.148 340 P CA 2.401 64.872 63.100 -1.048 0.000 0.828 340 P CB 0.260 31.532 31.700 -0.713 0.000 0.783 341 G N -1.010 106.980 108.800 -1.349 0.000 2.484 341 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.218 341 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.218 341 G C 0.580 175.188 174.900 -0.485 0.000 1.130 341 G CA 0.069 44.437 45.100 -1.220 0.000 0.784 341 G HN 0.216 nan 8.290 nan 0.000 0.543 342 L N 0.393 121.463 121.223 -0.255 0.000 2.452 342 L HA 0.126 4.466 4.340 -0.000 0.000 0.267 342 L C 1.641 178.130 176.870 -0.635 0.000 1.188 342 L CA -0.413 54.264 54.840 -0.271 0.000 0.821 342 L CB 0.914 42.946 42.059 -0.046 0.000 1.102 342 L HN 0.150 nan 8.230 nan 0.000 0.470 343 Q N 0.531 120.010 119.800 -0.536 0.000 2.378 343 Q HA -0.066 4.274 4.340 -0.000 0.000 0.205 343 Q C 1.767 177.671 176.000 -0.161 0.000 0.954 343 Q CA 1.140 56.651 55.803 -0.487 0.000 0.901 343 Q CB 0.220 28.832 28.738 -0.209 0.000 0.981 343 Q HN 0.811 nan 8.270 nan 0.000 0.483 344 S N -0.337 115.293 115.700 -0.116 0.000 2.562 344 S HA -0.029 4.441 4.470 -0.000 0.000 0.221 344 S C 0.681 175.301 174.600 0.033 0.000 0.975 344 S CA -0.086 58.084 58.200 -0.050 0.000 0.918 344 S CB -0.194 62.942 63.200 -0.107 0.000 0.772 344 S HN 0.325 nan 8.310 nan 0.000 0.531 345 H N 3.033 122.092 119.070 -0.017 0.000 2.722 345 H HA 0.174 4.730 4.556 -0.000 0.000 0.328 345 H C -1.889 173.504 175.328 0.109 0.000 1.067 345 H CA -1.563 54.521 56.048 0.060 0.000 1.447 345 H CB 1.263 31.040 29.762 0.025 0.000 1.469 345 H HN -0.049 nan 8.280 nan 0.000 0.544 346 P HA -0.198 nan 4.420 nan 0.000 0.217 346 P C 0.370 177.763 177.300 0.155 0.000 1.158 346 P CA 1.556 64.632 63.100 -0.039 0.000 0.887 346 P CB 0.293 31.899 31.700 -0.157 0.000 0.792 347 E N -1.859 118.470 120.200 0.214 0.000 2.411 347 E HA 0.007 4.357 4.350 -0.000 0.000 0.204 347 E C 1.014 177.640 176.600 0.043 0.000 1.059 347 E CA -0.181 56.246 56.400 0.046 0.000 1.112 347 E CB -0.957 28.758 29.700 0.026 0.000 1.168 347 E HN 0.418 nan 8.360 nan 0.000 0.445 348 H N 2.716 121.874 119.070 0.148 0.000 2.422 348 H HA -0.171 4.385 4.556 -0.000 0.000 0.298 348 H C 1.998 177.334 175.328 0.012 0.000 1.098 348 H CA 2.451 58.516 56.048 0.028 0.000 1.315 348 H CB -0.012 29.789 29.762 0.065 0.000 1.382 348 H HN 0.397 nan 8.280 nan 0.000 0.523 349 H N -0.862 118.130 119.070 -0.129 0.000 2.423 349 H HA -0.052 4.504 4.556 -0.000 0.000 0.297 349 H C 2.301 177.569 175.328 -0.100 0.000 1.075 349 H CA 1.352 57.297 56.048 -0.173 0.000 1.342 349 H CB -0.620 29.108 29.762 -0.056 0.000 1.395 349 H HN 0.441 nan 8.280 nan 0.000 0.530 350 I N 1.490 121.717 120.570 -0.572 0.000 2.193 350 I HA -0.169 4.001 4.170 -0.000 0.000 0.240 350 I C 3.072 179.108 176.117 -0.135 0.000 1.084 350 I CA 1.044 62.156 61.300 -0.313 0.000 1.365 350 I CB -0.484 37.316 38.000 -0.333 0.000 1.064 350 I HN 0.293 nan 8.210 nan 0.000 0.410 351 A N 0.577 123.330 122.820 -0.111 0.000 1.917 351 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 351 A C 2.361 180.035 177.584 0.150 0.000 1.182 351 A CA 1.900 53.957 52.037 0.034 0.000 0.633 351 A CB -0.595 18.420 19.000 0.024 0.000 0.819 351 A HN 0.326 nan 8.150 nan 0.000 0.448 352 K N -0.442 119.980 120.400 0.038 0.000 2.211 352 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 352 K C 2.101 178.715 176.600 0.023 0.000 1.050 352 K CA 1.489 57.819 56.287 0.071 0.000 0.945 352 K CB -0.072 32.341 32.500 -0.146 0.000 0.732 352 K HN 0.610 nan 8.250 nan 0.000 0.451 353 K N 0.712 121.106 120.400 -0.010 0.000 2.211 353 K HA -0.103 4.217 4.320 -0.000 0.000 0.201 353 K C 1.568 178.163 176.600 -0.009 0.000 1.052 353 K CA 0.948 57.231 56.287 -0.007 0.000 0.973 353 K CB 0.236 32.734 32.500 -0.004 0.000 0.766 353 K HN 0.171 nan 8.250 nan 0.000 0.466 354 Q N -0.070 119.723 119.800 -0.013 0.000 2.217 354 Q HA 0.268 4.608 4.340 -0.000 0.000 0.217 354 Q C -0.012 175.968 176.000 -0.033 0.000 0.844 354 Q CA -0.292 55.500 55.803 -0.018 0.000 0.957 354 Q CB 0.471 29.200 28.738 -0.015 0.000 1.127 354 Q HN 0.133 nan 8.270 nan 0.000 0.503 355 M N 0.710 120.282 119.600 -0.047 0.000 2.591 355 M HA 0.295 4.775 4.480 -0.000 0.000 0.306 355 M C 0.204 176.370 176.300 -0.224 0.000 1.190 355 M CA -0.400 54.823 55.300 -0.128 0.000 0.889 355 M CB 2.480 34.997 32.600 -0.137 0.000 1.728 355 M HN 0.156 nan 8.290 nan 0.000 0.458 356 T N -2.248 112.146 114.554 -0.267 0.000 2.990 356 T HA 0.414 4.764 4.350 -0.000 0.000 0.250 356 T C 0.502 174.941 174.700 -0.434 0.000 1.041 356 T CA 0.306 62.245 62.100 -0.268 0.000 1.010 356 T CB 0.266 69.042 68.868 -0.153 0.000 1.003 356 T HN 0.784 nan 8.240 nan 0.000 0.499 357 G N -0.226 108.235 108.800 -0.565 0.000 2.798 357 G HA2 0.569 4.529 3.960 -0.000 0.000 0.286 357 G HA3 0.569 4.529 3.960 -0.000 0.000 0.286 357 G C -1.116 173.267 174.900 -0.861 0.000 1.389 357 G CA -0.923 43.803 45.100 -0.623 0.000 0.894 357 G HN 0.107 nan 8.290 nan 0.000 0.488 358 F N 0.534 120.462 119.950 -0.037 0.000 2.791 358 F HA 0.530 5.057 4.527 -0.000 0.000 0.316 358 F C 1.178 176.909 175.800 -0.114 0.000 1.134 358 F CA -0.273 57.608 58.000 -0.197 0.000 1.222 358 F CB 0.706 39.417 39.000 -0.481 0.000 1.034 358 F HN 1.075 nan 8.300 nan 0.000 0.516 359 G N 0.468 109.331 108.800 0.104 0.000 2.814 359 G HA2 0.020 3.980 3.960 -0.000 0.000 0.677 359 G HA3 0.020 3.980 3.960 -0.000 0.000 0.677 359 G C 0.810 175.930 174.900 0.366 0.000 1.429 359 G CA -0.416 44.771 45.100 0.145 0.000 0.868 359 G HN 0.654 nan 8.290 nan 0.000 0.553 360 G N -0.437 108.625 108.800 0.436 0.000 3.126 360 G HA2 0.662 4.622 3.960 -0.000 0.000 0.224 360 G HA3 0.662 4.622 3.960 -0.000 0.000 0.224 360 G C 0.707 175.998 174.900 0.650 0.000 1.142 360 G CA 1.276 46.700 45.100 0.541 0.000 0.759 360 G HN 1.918 nan 8.290 nan 0.000 0.550 361 A N 0.304 123.496 122.820 0.620 0.000 2.301 361 A HA 0.705 5.025 4.320 -0.000 0.000 0.298 361 A C -0.866 177.016 177.584 0.497 0.000 1.185 361 A CA -0.294 52.032 52.037 0.482 0.000 0.830 361 A CB 1.450 20.674 19.000 0.372 0.000 1.112 361 A HN 0.268 nan 8.150 nan 0.000 0.508 362 V N 2.331 122.528 119.914 0.471 0.000 2.623 362 V HA 0.485 4.605 4.120 -0.000 0.000 0.304 362 V C -0.068 176.313 176.094 0.479 0.000 1.054 362 V CA -0.446 62.156 62.300 0.502 0.000 0.882 362 V CB 2.074 34.206 31.823 0.515 0.000 1.002 362 V HN 0.928 nan 8.190 nan 0.000 0.424 363 S N 4.815 120.789 115.700 0.457 0.000 2.537 363 S HA 0.958 5.428 4.470 -0.000 0.000 0.301 363 S C -0.851 174.146 174.600 0.661 0.000 1.092 363 S CA -0.502 57.922 58.200 0.374 0.000 1.048 363 S CB 1.504 64.789 63.200 0.142 0.000 1.053 363 S HN 0.722 nan 8.310 nan 0.000 0.501 364 F N -0.987 119.182 119.950 0.364 0.000 2.703 364 F HA 0.605 5.132 4.527 -0.000 0.000 0.308 364 F C -1.216 174.751 175.800 0.278 0.000 1.126 364 F CA -1.135 57.069 58.000 0.339 0.000 0.959 364 F CB 0.923 40.039 39.000 0.194 0.000 1.297 364 F HN 0.408 nan 8.300 nan 0.000 0.441 365 E N 2.072 122.504 120.200 0.386 0.000 2.151 365 E HA 0.562 4.912 4.350 -0.000 0.000 0.275 365 E C -0.968 175.761 176.600 0.216 0.000 0.936 365 E CA -1.165 55.374 56.400 0.231 0.000 0.777 365 E CB 2.756 32.608 29.700 0.254 0.000 1.108 365 E HN 0.477 nan 8.360 nan 0.000 0.401 366 V N 2.063 122.054 119.914 0.127 0.000 2.834 366 V HA -0.028 4.092 4.120 -0.000 0.000 0.301 366 V C 0.467 176.597 176.094 0.060 0.000 1.066 366 V CA -0.226 62.116 62.300 0.070 0.000 1.052 366 V CB 1.260 33.080 31.823 -0.006 0.000 1.021 366 V HN 0.705 nan 8.190 nan 0.000 0.480 367 D N 2.215 122.635 120.400 0.033 0.000 2.608 367 D HA 0.442 5.082 4.640 -0.000 0.000 0.224 367 D C 0.297 176.620 176.300 0.038 0.000 1.123 367 D CA 0.818 54.843 54.000 0.040 0.000 1.030 367 D CB -0.264 40.557 40.800 0.035 0.000 1.093 367 D HN 0.727 nan 8.370 nan 0.000 0.497 368 G N 1.268 110.097 108.800 0.048 0.000 2.635 368 G HA2 0.345 4.305 3.960 -0.000 0.000 0.194 368 G HA3 0.345 4.305 3.960 -0.000 0.000 0.194 368 G C -1.247 173.687 174.900 0.057 0.000 1.198 368 G CA -0.425 44.706 45.100 0.051 0.000 0.972 368 G HN 0.334 nan 8.290 nan 0.000 0.520 369 D N -1.018 119.419 120.400 0.061 0.000 2.714 369 D HA 0.322 4.962 4.640 -0.000 0.000 0.278 369 D C 1.428 177.772 176.300 0.074 0.000 1.102 369 D CA -0.804 53.236 54.000 0.066 0.000 1.108 369 D CB 0.902 41.740 40.800 0.062 0.000 1.444 369 D HN 0.374 nan 8.370 nan 0.000 0.568 370 L N -0.211 121.063 121.223 0.085 0.000 2.021 370 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 370 L C 1.865 178.775 176.870 0.067 0.000 1.074 370 L CA 1.628 56.523 54.840 0.091 0.000 0.760 370 L CB -0.654 41.489 42.059 0.140 0.000 0.889 370 L HN 0.454 nan 8.230 nan 0.000 0.433 371 L N -0.674 120.590 121.223 0.068 0.000 2.044 371 L HA -0.175 4.164 4.340 -0.000 0.000 0.205 371 L C 2.570 179.475 176.870 0.059 0.000 1.075 371 L CA 1.948 56.821 54.840 0.054 0.000 0.747 371 L CB -1.304 40.788 42.059 0.055 0.000 0.903 371 L HN 0.290 nan 8.230 nan 0.000 0.435 372 T N -0.602 113.993 114.554 0.067 0.000 2.674 372 T HA -0.178 4.172 4.350 -0.000 0.000 0.265 372 T C 1.805 176.571 174.700 0.111 0.000 1.039 372 T CA 2.056 64.204 62.100 0.079 0.000 1.150 372 T CB -0.157 68.753 68.868 0.070 0.000 0.864 372 T HN 0.344 nan 8.240 nan 0.000 0.427 373 T N 1.985 116.604 114.554 0.109 0.000 2.699 373 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 373 T C 2.277 177.078 174.700 0.169 0.000 1.036 373 T CA 1.279 63.471 62.100 0.155 0.000 1.147 373 T CB -0.567 68.366 68.868 0.109 0.000 0.862 373 T HN 0.442 nan 8.240 nan 0.000 0.446 374 A N 1.510 124.381 122.820 0.085 0.000 1.902 374 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 374 A C 2.239 179.849 177.584 0.044 0.000 1.181 374 A CA 1.787 53.844 52.037 0.033 0.000 0.623 374 A CB -0.562 18.434 19.000 -0.007 0.000 0.818 374 A HN 0.425 nan 8.150 nan 0.000 0.443 375 K N -1.417 119.028 120.400 0.076 0.000 2.113 375 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 375 K C 1.776 178.447 176.600 0.119 0.000 1.047 375 K CA 1.830 58.164 56.287 0.079 0.000 0.928 375 K CB -0.333 32.220 32.500 0.090 0.000 0.716 375 K HN 0.495 nan 8.250 nan 0.000 0.446 376 F N 1.338 121.306 119.950 0.031 0.000 2.084 376 F HA -0.195 4.332 4.527 -0.000 0.000 0.296 376 F C 1.989 177.819 175.800 0.051 0.000 1.111 376 F CA 1.701 59.731 58.000 0.051 0.000 1.224 376 F CB -0.884 38.161 39.000 0.076 0.000 0.991 376 F HN -0.103 nan 8.300 nan 0.000 0.471 377 V N -0.666 119.046 119.914 -0.337 0.000 2.490 377 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 377 V C 1.842 177.766 176.094 -0.282 0.000 1.061 377 V CA 2.449 64.476 62.300 -0.455 0.000 1.064 377 V CB -1.074 30.612 31.823 -0.227 0.000 0.670 377 V HN 0.266 nan 8.190 nan 0.000 0.461 378 D N 1.160 121.467 120.400 -0.154 0.000 2.264 378 D HA 0.041 4.681 4.640 -0.000 0.000 0.208 378 D C 2.174 178.416 176.300 -0.097 0.000 0.966 378 D CA 1.626 55.564 54.000 -0.103 0.000 0.864 378 D CB -0.196 40.572 40.800 -0.053 0.000 0.933 378 D HN 0.645 nan 8.370 nan 0.000 0.499 379 A N 0.131 122.887 122.820 -0.106 0.000 2.016 379 A HA 0.061 4.381 4.320 -0.000 0.000 0.217 379 A C 1.189 178.720 177.584 -0.087 0.000 1.162 379 A CA 0.115 52.115 52.037 -0.061 0.000 0.662 379 A CB -0.399 18.607 19.000 0.010 0.000 0.812 379 A HN 0.158 nan 8.150 nan 0.000 0.450 380 L N -0.376 120.741 121.223 -0.177 0.000 2.492 380 L HA 0.022 4.362 4.340 -0.000 0.000 0.280 380 L C 1.302 178.111 176.870 -0.101 0.000 1.240 380 L CA 0.302 55.062 54.840 -0.133 0.000 0.831 380 L CB 0.312 42.255 42.059 -0.192 0.000 1.100 380 L HN 0.254 nan 8.230 nan 0.000 0.505 381 K N 1.339 121.697 120.400 -0.071 0.000 2.502 381 K HA 0.271 4.591 4.320 -0.000 0.000 0.211 381 K C 1.351 177.877 176.600 -0.124 0.000 1.259 381 K CA 0.139 56.374 56.287 -0.086 0.000 0.983 381 K CB 0.797 33.269 32.500 -0.047 0.000 1.054 381 K HN 0.483 nan 8.250 nan 0.000 0.572 382 I N 2.260 122.772 120.570 -0.097 0.000 2.512 382 I HA 0.022 4.192 4.170 -0.000 0.000 0.247 382 I C -1.573 174.403 176.117 -0.236 0.000 1.094 382 I CA -0.403 60.825 61.300 -0.120 0.000 1.427 382 I CB -0.518 37.484 38.000 0.004 0.000 1.149 382 I HN -0.037 nan 8.210 nan 0.000 0.438 383 P HA 0.013 nan 4.420 nan 0.000 0.274 383 P C -1.358 175.747 177.300 -0.326 0.000 1.231 383 P CA 0.353 63.291 63.100 -0.270 0.000 0.790 383 P CB 0.376 31.831 31.700 -0.409 0.000 0.951 384 Y N 0.321 120.521 120.300 -0.168 0.000 2.320 384 Y HA 0.294 4.843 4.550 -0.000 0.000 0.324 384 Y C 1.166 176.961 175.900 -0.176 0.000 1.190 384 Y CA -0.309 57.707 58.100 -0.141 0.000 1.215 384 Y CB 0.673 39.067 38.460 -0.111 0.000 1.221 384 Y HN 0.145 nan 8.280 nan 0.000 0.486 385 I N 3.744 124.328 120.570 0.023 0.000 2.241 385 I HA 0.447 4.617 4.170 -0.000 0.000 0.294 385 I C 0.060 176.154 176.117 -0.037 0.000 1.145 385 I CA 0.133 61.398 61.300 -0.058 0.000 1.261 385 I CB -0.636 37.319 38.000 -0.074 0.000 1.475 385 I HN 0.627 nan 8.210 nan 0.000 0.533 386 A N 7.790 130.581 122.820 -0.048 0.000 2.588 386 A HA 0.906 5.226 4.320 -0.000 0.000 0.290 386 A C -2.842 174.712 177.584 -0.050 0.000 1.136 386 A CA -1.150 50.854 52.037 -0.055 0.000 0.681 386 A CB 1.437 20.394 19.000 -0.070 0.000 1.282 386 A HN 0.268 nan 8.150 nan 0.000 0.421 387 P HA 0.587 nan 4.420 nan 0.000 0.302 387 P C 0.283 177.561 177.300 -0.036 0.000 1.307 387 P CA 0.532 63.624 63.100 -0.013 0.000 0.754 387 P CB 0.753 32.447 31.700 -0.011 0.000 1.298 388 S N -2.257 113.426 115.700 -0.027 0.000 3.845 388 S HA 0.025 4.494 4.470 -0.000 0.000 0.641 388 S C -1.031 173.517 174.600 -0.086 0.000 1.900 388 S CA 0.566 58.636 58.200 -0.216 0.000 2.062 388 S CB -1.570 61.464 63.200 -0.275 0.000 0.327 388 S HN 0.706 nan 8.310 nan 0.000 1.788 389 F N -2.852 116.949 119.950 -0.249 0.000 2.829 389 F HA 0.619 5.146 4.527 -0.000 0.000 0.319 389 F C 0.774 176.245 175.800 -0.549 0.000 1.153 389 F CA 0.017 57.840 58.000 -0.295 0.000 0.912 389 F CB 0.676 39.552 39.000 -0.207 0.000 1.292 389 F HN 1.861 nan 8.300 nan 0.000 0.447 390 G N -0.477 108.096 108.800 -0.378 0.000 2.179 390 G HA2 0.252 4.212 3.960 -0.000 0.000 0.220 390 G HA3 0.252 4.212 3.960 -0.000 0.000 0.220 390 G C 0.274 174.949 174.900 -0.375 0.000 0.990 390 G CA -0.011 44.503 45.100 -0.976 0.000 0.646 390 G HN 1.777 nan 8.290 nan 0.000 0.517 391 G N -1.363 107.307 108.800 -0.216 0.000 2.502 391 G HA2 0.448 4.408 3.960 -0.000 0.000 0.305 391 G HA3 0.448 4.408 3.960 -0.000 0.000 0.305 391 G C 1.294 176.150 174.900 -0.073 0.000 1.190 391 G CA 0.380 45.392 45.100 -0.145 0.000 0.933 391 G HN 0.632 nan 8.290 nan 0.000 0.503 392 C N -0.535 118.687 119.300 -0.130 0.000 2.411 392 C HA 0.003 4.463 4.460 -0.000 0.000 0.279 392 C C 1.231 176.231 174.990 0.018 0.000 1.288 392 C CA 0.556 59.532 59.018 -0.070 0.000 1.764 392 C CB -1.039 26.618 27.740 -0.139 0.000 1.974 392 C HN 0.645 nan 8.230 nan 0.000 0.498 393 E N 0.991 121.208 120.200 0.029 0.000 2.259 393 E HA 0.287 4.637 4.350 -0.000 0.000 0.281 393 E C 0.023 176.676 176.600 0.087 0.000 1.027 393 E CA 0.128 56.587 56.400 0.099 0.000 0.838 393 E CB 0.648 30.462 29.700 0.189 0.000 1.066 393 E HN 0.203 nan 8.360 nan 0.000 0.401 394 S N 2.212 117.960 115.700 0.080 0.000 2.580 394 S HA 0.394 4.864 4.470 -0.000 0.000 0.274 394 S C 0.092 174.634 174.600 -0.097 0.000 1.329 394 S CA -0.321 57.893 58.200 0.024 0.000 1.036 394 S CB 0.235 63.496 63.200 0.102 0.000 0.919 394 S HN 0.322 nan 8.310 nan 0.000 0.515 395 I N 2.041 122.465 120.570 -0.243 0.000 2.769 395 I HA 0.536 4.706 4.170 -0.000 0.000 0.298 395 I C -0.921 174.881 176.117 -0.525 0.000 1.128 395 I CA -0.907 60.236 61.300 -0.262 0.000 1.031 395 I CB 2.154 40.094 38.000 -0.101 0.000 1.235 395 I HN 0.313 nan 8.210 nan 0.000 0.423 396 V N 1.471 121.122 119.914 -0.439 0.000 3.040 396 V HA 0.821 4.941 4.120 -0.000 0.000 0.312 396 V C -1.295 174.663 176.094 -0.227 0.000 1.115 396 V CA -0.555 61.477 62.300 -0.447 0.000 0.998 396 V CB 2.247 33.765 31.823 -0.508 0.000 1.042 396 V HN 0.900 nan 8.190 nan 0.000 0.433 397 D N 1.146 121.444 120.400 -0.170 0.000 2.728 397 D HA 0.163 4.803 4.640 -0.000 0.000 0.249 397 D C -1.493 174.754 176.300 -0.089 0.000 1.225 397 D CA -0.589 53.346 54.000 -0.109 0.000 0.748 397 D CB 2.143 42.902 40.800 -0.069 0.000 1.326 397 D HN 0.557 nan 8.370 nan 0.000 0.426 398 Q N 1.088 120.846 119.800 -0.070 0.000 2.509 398 Q HA 0.317 4.657 4.340 -0.000 0.000 0.236 398 Q C -1.787 174.210 176.000 -0.005 0.000 1.073 398 Q CA -1.882 53.892 55.803 -0.049 0.000 0.867 398 Q CB 1.717 30.426 28.738 -0.049 0.000 1.181 398 Q HN 0.206 nan 8.270 nan 0.000 0.526 399 P HA -0.320 nan 4.420 nan 0.000 0.219 399 P C 0.813 178.241 177.300 0.213 0.000 1.151 399 P CA 1.658 64.816 63.100 0.098 0.000 0.850 399 P CB 0.306 32.014 31.700 0.013 0.000 0.784 400 A N -1.232 121.665 122.820 0.128 0.000 1.902 400 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 400 A C 2.195 179.986 177.584 0.347 0.000 1.181 400 A CA 1.650 53.816 52.037 0.215 0.000 0.623 400 A CB -1.360 17.742 19.000 0.170 0.000 0.818 400 A HN 0.164 nan 8.150 nan 0.000 0.443 401 I N -1.677 118.978 120.570 0.140 0.000 2.429 401 I HA -0.124 4.046 4.170 -0.000 0.000 0.247 401 I C 2.630 178.745 176.117 -0.003 0.000 1.099 401 I CA 0.642 61.899 61.300 -0.072 0.000 1.422 401 I CB -0.303 37.453 38.000 -0.406 0.000 1.112 401 I HN 0.204 nan 8.210 nan 0.000 0.430 402 M N 0.593 120.196 119.600 0.005 0.000 2.149 402 M HA -0.135 4.345 4.480 -0.000 0.000 0.261 402 M C 1.571 177.895 176.300 0.039 0.000 1.064 402 M CA 1.863 57.167 55.300 0.007 0.000 1.102 402 M CB -0.659 31.944 32.600 0.005 0.000 1.369 402 M HN 0.221 nan 8.290 nan 0.000 0.408 403 S N -2.773 112.985 115.700 0.097 0.000 2.900 403 S HA 0.208 4.678 4.470 -0.000 0.000 0.253 403 S C 0.054 174.478 174.600 -0.295 0.000 1.029 403 S CA -0.513 57.635 58.200 -0.087 0.000 1.096 403 S CB 0.159 63.255 63.200 -0.173 0.000 1.067 403 S HN 0.411 nan 8.310 nan 0.000 0.610 404 Y N -0.973 119.401 120.300 0.123 0.000 2.888 404 Y HA 0.336 4.886 4.550 -0.000 0.000 0.260 404 Y C 0.827 176.847 175.900 0.200 0.000 1.113 404 Y CA -1.285 56.891 58.100 0.126 0.000 1.237 404 Y CB -0.085 38.437 38.460 0.102 0.000 1.307 404 Y HN 0.419 nan 8.280 nan 0.000 0.580 405 W N 2.703 124.062 121.300 0.099 0.000 2.465 405 W HA -0.155 4.505 4.660 -0.000 0.000 0.268 405 W C 1.259 177.805 176.519 0.046 0.000 1.242 405 W CA 1.858 59.242 57.345 0.065 0.000 1.248 405 W CB 0.309 29.790 29.460 0.036 0.000 1.118 405 W HN 0.363 nan 8.180 nan 0.000 0.587 406 D N 0.449 120.901 120.400 0.087 0.000 2.312 406 D HA -0.097 4.543 4.640 -0.000 0.000 0.211 406 D C 0.842 177.106 176.300 -0.059 0.000 0.964 406 D CA 0.652 54.643 54.000 -0.015 0.000 0.877 406 D CB -0.493 40.315 40.800 0.013 0.000 0.924 406 D HN 0.149 nan 8.370 nan 0.000 0.515 407 L N 1.107 122.316 121.223 -0.023 0.000 2.387 407 L HA 0.247 4.587 4.340 -0.000 0.000 0.266 407 L C 0.810 177.615 176.870 -0.107 0.000 1.059 407 L CA -0.984 53.843 54.840 -0.021 0.000 0.801 407 L CB 1.574 43.683 42.059 0.083 0.000 1.223 407 L HN -0.055 nan 8.230 nan 0.000 0.456 408 S N -0.653 114.994 115.700 -0.087 0.000 2.601 408 S HA 0.078 4.548 4.470 -0.000 0.000 0.271 408 S C 0.593 175.142 174.600 -0.085 0.000 1.305 408 S CA -0.611 57.519 58.200 -0.117 0.000 1.022 408 S CB 1.509 64.659 63.200 -0.084 0.000 0.940 408 S HN 0.711 nan 8.310 nan 0.000 0.525 409 Q N 1.926 121.668 119.800 -0.096 0.000 2.173 409 Q HA -0.222 4.118 4.340 -0.000 0.000 0.208 409 Q C 1.788 177.771 176.000 -0.029 0.000 0.989 409 Q CA 2.482 58.256 55.803 -0.048 0.000 0.872 409 Q CB -0.598 28.118 28.738 -0.037 0.000 0.909 409 Q HN 0.889 nan 8.270 nan 0.000 0.420 410 S N 0.246 115.924 115.700 -0.038 0.000 2.371 410 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 410 S C 1.380 175.956 174.600 -0.041 0.000 1.029 410 S CA 1.040 59.218 58.200 -0.036 0.000 0.978 410 S CB -0.250 62.928 63.200 -0.038 0.000 0.833 410 S HN 0.411 nan 8.310 nan 0.000 0.466 411 D N 1.260 121.638 120.400 -0.036 0.000 2.183 411 D HA 0.051 4.691 4.640 -0.000 0.000 0.203 411 D C 2.181 178.479 176.300 -0.004 0.000 0.969 411 D CA 0.607 54.589 54.000 -0.029 0.000 0.842 411 D CB -0.138 40.656 40.800 -0.010 0.000 0.957 411 D HN 0.331 nan 8.370 nan 0.000 0.484 412 R N 0.470 120.973 120.500 0.006 0.000 2.062 412 R HA 0.009 4.349 4.340 -0.000 0.000 0.231 412 R C 2.214 178.502 176.300 -0.020 0.000 1.136 412 R CA 1.149 57.252 56.100 0.006 0.000 0.948 412 R CB -0.301 30.007 30.300 0.012 0.000 0.845 412 R HN 0.053 nan 8.270 nan 0.000 0.430 413 A N 1.356 124.166 122.820 -0.017 0.000 2.076 413 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 413 A C 1.963 179.529 177.584 -0.029 0.000 1.160 413 A CA 1.274 53.304 52.037 -0.013 0.000 0.653 413 A CB -0.365 18.628 19.000 -0.012 0.000 0.801 413 A HN 0.222 nan 8.150 nan 0.000 0.455 414 K N -2.247 118.111 120.400 -0.070 0.000 2.360 414 K HA -0.143 4.177 4.320 -0.000 0.000 0.201 414 K C -0.395 176.059 176.600 -0.245 0.000 1.046 414 K CA 0.963 57.141 56.287 -0.181 0.000 0.940 414 K CB -0.124 32.232 32.500 -0.241 0.000 0.748 414 K HN 0.498 nan 8.250 nan 0.000 0.465 415 Y N -0.551 119.739 120.300 -0.016 0.000 2.614 415 Y HA 0.230 4.780 4.550 -0.000 0.000 0.296 415 Y C 0.776 176.677 175.900 0.001 0.000 0.942 415 Y CA -0.491 57.606 58.100 -0.004 0.000 1.111 415 Y CB 0.849 39.319 38.460 0.017 0.000 1.182 415 Y HN 0.198 nan 8.280 nan 0.000 0.624 416 G N 0.293 109.187 108.800 0.157 0.000 2.412 416 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.252 416 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.252 416 G C 0.320 175.336 174.900 0.194 0.000 1.038 416 G CA 0.351 45.523 45.100 0.120 0.000 0.628 416 G HN 0.217 nan 8.290 nan 0.000 0.531 417 I N 2.446 123.050 120.570 0.056 0.000 2.581 417 I HA 0.270 4.440 4.170 -0.000 0.000 0.285 417 I C 0.826 176.937 176.117 -0.010 0.000 1.129 417 I CA 0.607 61.863 61.300 -0.074 0.000 1.397 417 I CB 0.004 37.730 38.000 -0.457 0.000 1.399 417 I HN 0.149 nan 8.210 nan 0.000 0.537 418 M N 5.007 124.634 119.600 0.045 0.000 2.578 418 M HA 0.283 4.762 4.480 -0.000 0.000 0.321 418 M C 0.674 177.012 176.300 0.063 0.000 1.182 418 M CA -0.651 54.684 55.300 0.058 0.000 0.965 418 M CB 1.466 34.114 32.600 0.080 0.000 1.694 418 M HN 0.310 nan 8.290 nan 0.000 0.461 419 D N 0.492 120.941 120.400 0.081 0.000 2.378 419 D HA -0.057 4.583 4.640 -0.000 0.000 0.222 419 D C 1.203 177.547 176.300 0.074 0.000 0.980 419 D CA 1.006 55.065 54.000 0.098 0.000 0.907 419 D CB -0.156 40.717 40.800 0.120 0.000 0.899 419 D HN 0.601 nan 8.370 nan 0.000 0.527 420 N N -0.455 118.288 118.700 0.072 0.000 2.368 420 N HA -0.015 4.725 4.740 -0.000 0.000 0.176 420 N C 0.313 175.851 175.510 0.046 0.000 1.021 420 N CA -0.355 52.737 53.050 0.071 0.000 0.888 420 N CB 0.322 38.864 38.487 0.092 0.000 0.995 420 N HN 0.022 nan 8.380 nan 0.000 0.437 421 L N 2.270 123.519 121.223 0.043 0.000 2.559 421 L HA 0.051 4.391 4.340 -0.000 0.000 0.274 421 L C -0.798 176.007 176.870 -0.108 0.000 1.205 421 L CA 0.658 55.492 54.840 -0.009 0.000 0.907 421 L CB 0.516 42.564 42.059 -0.018 0.000 1.153 421 L HN -0.223 nan 8.230 nan 0.000 0.490 422 V N 6.540 126.298 119.914 -0.261 0.000 2.531 422 V HA 0.508 4.628 4.120 -0.000 0.000 0.301 422 V C -0.064 175.809 176.094 -0.369 0.000 1.034 422 V CA -0.813 61.273 62.300 -0.356 0.000 0.865 422 V CB 1.772 33.266 31.823 -0.548 0.000 0.995 422 V HN 0.699 nan 8.190 nan 0.000 0.424 423 R N 3.712 124.105 120.500 -0.178 0.000 2.246 423 R HA 0.427 4.767 4.340 -0.000 0.000 0.332 423 R C -1.776 174.518 176.300 -0.011 0.000 0.974 423 R CA -0.435 55.624 56.100 -0.069 0.000 0.837 423 R CB 0.996 31.260 30.300 -0.059 0.000 1.145 423 R HN 0.563 nan 8.270 nan 0.000 0.467 424 F N 2.237 122.170 119.950 -0.030 0.000 2.411 424 F HA 0.230 4.757 4.527 -0.000 0.000 0.352 424 F C 0.047 175.730 175.800 -0.194 0.000 1.123 424 F CA -0.267 57.647 58.000 -0.142 0.000 1.044 424 F CB 1.755 40.652 39.000 -0.171 0.000 1.135 424 F HN 0.314 nan 8.300 nan 0.000 0.461 425 S N 7.065 122.714 115.700 -0.086 0.000 2.488 425 S HA 0.436 4.906 4.470 -0.000 0.000 0.310 425 S C -0.687 173.996 174.600 0.138 0.000 1.093 425 S CA -0.514 57.750 58.200 0.107 0.000 1.129 425 S CB -0.549 62.717 63.200 0.111 0.000 0.989 425 S HN 0.388 nan 8.310 nan 0.000 0.479 426 F N 3.673 123.900 119.950 0.463 0.000 2.543 426 F HA 0.357 4.884 4.527 -0.000 0.000 0.375 426 F C 1.645 177.591 175.800 0.243 0.000 1.075 426 F CA 0.585 58.815 58.000 0.384 0.000 1.225 426 F CB 0.357 39.478 39.000 0.202 0.000 1.099 426 F HN 0.693 nan 8.300 nan 0.000 0.561 427 G N 1.704 110.711 108.800 0.346 0.000 2.711 427 G HA2 0.179 4.139 3.960 -0.000 0.000 0.186 427 G HA3 0.179 4.139 3.960 -0.000 0.000 0.186 427 G C 0.413 175.430 174.900 0.194 0.000 1.635 427 G CA -0.179 45.047 45.100 0.209 0.000 1.065 427 G HN 0.481 nan 8.290 nan 0.000 0.545 428 V N 0.118 120.108 119.914 0.127 0.000 3.398 428 V HA 0.222 4.342 4.120 -0.000 0.000 0.298 428 V C 0.334 176.482 176.094 0.090 0.000 1.496 428 V CA 0.100 62.458 62.300 0.096 0.000 1.044 428 V CB 0.003 31.855 31.823 0.049 0.000 0.880 428 V HN 0.563 nan 8.190 nan 0.000 0.443 429 E N 0.826 121.091 120.200 0.109 0.000 2.442 429 E HA 0.051 4.401 4.350 -0.000 0.000 0.260 429 E C -0.090 176.577 176.600 0.112 0.000 1.148 429 E CA 0.186 56.647 56.400 0.103 0.000 0.976 429 E CB 0.269 30.037 29.700 0.114 0.000 0.967 429 E HN 0.266 nan 8.360 nan 0.000 0.454 430 D N 0.356 120.820 120.400 0.106 0.000 2.458 430 D HA -0.055 4.585 4.640 -0.000 0.000 0.243 430 D C 0.298 176.716 176.300 0.196 0.000 1.146 430 D CA 0.057 54.132 54.000 0.124 0.000 0.877 430 D CB 0.315 41.170 40.800 0.091 0.000 1.176 430 D HN 0.292 nan 8.370 nan 0.000 0.461 431 F N 3.421 123.375 119.950 0.006 0.000 2.027 431 F HA -0.303 4.224 4.527 -0.000 0.000 0.297 431 F C 1.747 177.541 175.800 -0.011 0.000 1.129 431 F CA 1.800 59.787 58.000 -0.021 0.000 1.195 431 F CB -0.606 38.363 39.000 -0.052 0.000 0.960 431 F HN 0.434 nan 8.300 nan 0.000 0.485 432 D N 0.497 121.035 120.400 0.230 0.000 2.157 432 D HA -0.234 4.406 4.640 -0.000 0.000 0.191 432 D C 1.984 178.362 176.300 0.131 0.000 1.004 432 D CA 1.916 55.947 54.000 0.051 0.000 0.854 432 D CB -0.669 40.101 40.800 -0.051 0.000 0.936 432 D HN 0.386 nan 8.370 nan 0.000 0.446 433 D N 0.029 120.506 120.400 0.130 0.000 2.123 433 D HA -0.095 4.545 4.640 -0.000 0.000 0.196 433 D C 2.443 178.830 176.300 0.144 0.000 0.992 433 D CA 0.391 54.458 54.000 0.111 0.000 0.833 433 D CB -0.337 40.519 40.800 0.094 0.000 0.954 433 D HN 0.241 nan 8.370 nan 0.000 0.455 434 L N 0.605 121.943 121.223 0.193 0.000 2.027 434 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 434 L C 2.530 179.513 176.870 0.188 0.000 1.074 434 L CA 1.145 56.108 54.840 0.205 0.000 0.745 434 L CB -0.323 41.866 42.059 0.216 0.000 0.898 434 L HN -0.003 nan 8.230 nan 0.000 0.433 435 K N 0.475 121.027 120.400 0.252 0.000 2.009 435 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 435 K C 2.109 178.803 176.600 0.156 0.000 1.049 435 K CA 1.618 58.050 56.287 0.243 0.000 0.929 435 K CB -0.193 32.584 32.500 0.463 0.000 0.714 435 K HN 0.248 nan 8.250 nan 0.000 0.440 436 A N 1.216 124.116 122.820 0.133 0.000 1.908 436 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 436 A C 1.891 179.536 177.584 0.101 0.000 1.181 436 A CA 2.207 54.300 52.037 0.094 0.000 0.627 436 A CB -0.855 18.186 19.000 0.068 0.000 0.818 436 A HN 0.626 nan 8.150 nan 0.000 0.445 437 D N -0.059 120.408 120.400 0.113 0.000 2.084 437 D HA -0.118 4.522 4.640 -0.000 0.000 0.194 437 D C 1.786 178.172 176.300 0.143 0.000 0.990 437 D CA 1.467 55.534 54.000 0.111 0.000 0.826 437 D CB -0.262 40.608 40.800 0.116 0.000 0.971 437 D HN 0.465 nan 8.370 nan 0.000 0.453 438 I N 0.171 120.840 120.570 0.165 0.000 2.208 438 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 438 I C 2.423 178.666 176.117 0.211 0.000 1.097 438 I CA 0.695 62.127 61.300 0.219 0.000 1.363 438 I CB -0.274 37.791 38.000 0.108 0.000 1.051 438 I HN 0.144 nan 8.210 nan 0.000 0.413 439 L N 0.211 121.518 121.223 0.140 0.000 2.027 439 L HA -0.212 4.128 4.340 -0.000 0.000 0.206 439 L C 2.776 179.731 176.870 0.143 0.000 1.074 439 L CA 1.272 56.190 54.840 0.131 0.000 0.745 439 L CB -0.821 41.311 42.059 0.122 0.000 0.898 439 L HN 0.378 nan 8.230 nan 0.000 0.433 440 Q N 0.836 120.711 119.800 0.126 0.000 2.152 440 Q HA -0.257 4.083 4.340 -0.000 0.000 0.206 440 Q C 2.034 178.115 176.000 0.136 0.000 0.985 440 Q CA 2.163 58.032 55.803 0.110 0.000 0.863 440 Q CB -0.034 28.755 28.738 0.084 0.000 0.904 440 Q HN 0.500 nan 8.270 nan 0.000 0.422 441 A N 1.016 123.950 122.820 0.190 0.000 1.855 441 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 441 A C 2.280 180.077 177.584 0.355 0.000 1.191 441 A CA 1.195 53.391 52.037 0.265 0.000 0.613 441 A CB -0.788 18.380 19.000 0.280 0.000 0.829 441 A HN 0.398 nan 8.150 nan 0.000 0.442 442 L N -0.163 121.242 121.223 0.304 0.000 2.129 442 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 442 L C 2.017 178.937 176.870 0.082 0.000 1.087 442 L CA 1.451 56.312 54.840 0.035 0.000 0.757 442 L CB -0.577 41.299 42.059 -0.306 0.000 0.896 442 L HN 0.302 nan 8.230 nan 0.000 0.434 443 D N -0.525 119.951 120.400 0.125 0.000 2.123 443 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 443 D C 2.341 178.699 176.300 0.096 0.000 0.992 443 D CA 1.638 55.705 54.000 0.112 0.000 0.833 443 D CB -0.108 40.752 40.800 0.100 0.000 0.954 443 D HN 0.288 nan 8.370 nan 0.000 0.455 444 S N 0.133 115.897 115.700 0.107 0.000 2.469 444 S HA -0.074 4.395 4.470 -0.000 0.000 0.238 444 S C 1.384 176.039 174.600 0.092 0.000 0.998 444 S CA 0.226 58.482 58.200 0.093 0.000 0.957 444 S CB -0.109 63.150 63.200 0.098 0.000 0.764 444 S HN 0.237 nan 8.310 nan 0.000 0.514 445 I N 0.000 120.630 120.570 0.100 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.349 61.300 0.082 0.000 1.566 445 I CB 0.000 38.031 38.000 0.052 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494