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 1fg2_1_D DATA FIRST_RESID 2 DATA SEQUENCE PHSMRYFETA VSRPGLEEPR YISVGYVDNK EFVRFDSDAE NPRYEPRAPW DATA SEQUENCE MEQEGPEYWE RETQKAKGQE QWFRVSLRNL LGYYNQSAGG SHTLQQMSGc DATA SEQUENCE DLGSDWRLLR GYLQFAYEGR DYIALNEDLK TWTAADMAAQ ITRRKWEQSG DATA SEQUENCE AAEHYKAYLE GEcVEWLHRY LKNGNATLLR TDSPKAHVTH HPRSKGEVTL DATA SEQUENCE RcWALGFYPA DITLTWQLNG EELTQDMELV ETRPAGDGTF QKWASVVVPL DATA SEQUENCE GKEQNYTcRV YHEGLPEPLT LRW 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.813 177.300 -0.811 0.000 1.155 2 P CA 0.000 62.855 63.100 -0.409 0.000 0.800 2 P CB 0.000 31.567 31.700 -0.222 0.000 0.726 3 H N -0.131 118.897 119.070 -0.071 0.000 2.941 3 H HA 0.876 5.432 4.556 -0.000 0.000 0.344 3 H C -0.449 174.839 175.328 -0.067 0.000 1.235 3 H CA -0.638 55.345 56.048 -0.108 0.000 1.149 3 H CB 2.415 32.028 29.762 -0.249 0.000 1.885 3 H HN 0.535 nan 8.280 nan 0.000 0.558 4 S N 0.337 116.086 115.700 0.081 0.000 2.611 4 S HA 0.631 5.101 4.470 -0.000 0.000 0.268 4 S C -1.009 173.637 174.600 0.076 0.000 1.156 4 S CA -0.961 57.280 58.200 0.068 0.000 0.817 4 S CB 2.805 66.032 63.200 0.045 0.000 1.122 4 S HN 0.637 nan 8.310 nan 0.000 0.466 5 M N 1.043 120.718 119.600 0.126 0.000 2.421 5 M HA 0.665 5.145 4.480 -0.000 0.000 0.287 5 M C -2.017 174.443 176.300 0.268 0.000 1.183 5 M CA -0.322 55.087 55.300 0.182 0.000 0.916 5 M CB 1.844 34.592 32.600 0.246 0.000 1.701 5 M HN 0.847 nan 8.290 nan 0.000 0.470 6 R N 2.722 123.397 120.500 0.293 0.000 2.707 6 R HA 0.488 4.828 4.340 -0.000 0.000 0.272 6 R C -2.224 174.309 176.300 0.389 0.000 1.011 6 R CA -0.607 55.734 56.100 0.401 0.000 0.893 6 R CB 2.092 32.591 30.300 0.331 0.000 1.233 6 R HN 0.795 nan 8.270 nan 0.000 0.464 7 Y N 1.252 121.876 120.300 0.540 0.000 2.329 7 Y HA 0.421 4.971 4.550 -0.000 0.000 0.328 7 Y C -0.595 175.686 175.900 0.635 0.000 0.992 7 Y CA -0.603 57.789 58.100 0.487 0.000 1.151 7 Y CB 1.450 40.111 38.460 0.334 0.000 1.150 7 Y HN 0.327 nan 8.280 nan 0.000 0.450 8 F N 2.897 123.048 119.950 0.334 0.000 2.361 8 F HA 0.389 4.916 4.527 -0.000 0.000 0.364 8 F C 0.239 176.143 175.800 0.172 0.000 1.120 8 F CA -1.478 56.669 58.000 0.245 0.000 1.102 8 F CB 0.870 40.032 39.000 0.270 0.000 1.183 8 F HN 0.410 nan 8.300 nan 0.000 0.476 9 E N 1.482 121.857 120.200 0.291 0.000 2.202 9 E HA 0.670 5.020 4.350 -0.000 0.000 0.272 9 E C -0.662 175.982 176.600 0.073 0.000 0.951 9 E CA -0.709 55.752 56.400 0.102 0.000 0.813 9 E CB 2.076 31.903 29.700 0.212 0.000 1.151 9 E HN 0.392 nan 8.360 nan 0.000 0.398 10 T N 0.816 115.272 114.554 -0.163 0.000 2.916 10 T HA 0.646 4.996 4.350 -0.000 0.000 0.305 10 T C -1.430 173.236 174.700 -0.057 0.000 1.119 10 T CA -0.741 61.359 62.100 -0.001 0.000 1.008 10 T CB 1.644 70.531 68.868 0.032 0.000 1.129 10 T HN 0.490 nan 8.240 nan 0.000 0.480 11 A N 2.055 124.989 122.820 0.190 0.000 2.385 11 A HA 0.764 5.084 4.320 -0.000 0.000 0.290 11 A C -0.520 177.206 177.584 0.236 0.000 1.094 11 A CA -0.778 51.408 52.037 0.249 0.000 0.729 11 A CB 0.867 20.151 19.000 0.473 0.000 1.194 11 A HN 1.063 nan 8.150 nan 0.000 0.442 12 V N 1.141 121.151 119.914 0.160 0.000 2.555 12 V HA 0.937 5.057 4.120 -0.000 0.000 0.302 12 V C -0.069 176.099 176.094 0.123 0.000 1.038 12 V CA -0.140 62.237 62.300 0.129 0.000 0.887 12 V CB 1.293 33.161 31.823 0.075 0.000 0.991 12 V HN 1.328 nan 8.190 nan 0.000 0.434 13 S N 4.800 120.579 115.700 0.131 0.000 2.503 13 S HA 0.846 5.316 4.470 -0.000 0.000 0.301 13 S C -0.532 174.117 174.600 0.082 0.000 1.087 13 S CA -1.010 57.264 58.200 0.122 0.000 1.042 13 S CB 1.882 65.184 63.200 0.171 0.000 1.043 13 S HN 0.949 nan 8.310 nan 0.000 0.489 14 R N 0.826 121.361 120.500 0.058 0.000 2.771 14 R HA 0.519 4.859 4.340 -0.000 0.000 0.274 14 R C -3.167 173.150 176.300 0.029 0.000 0.987 14 R CA -2.337 53.778 56.100 0.024 0.000 0.908 14 R CB 1.152 31.458 30.300 0.011 0.000 1.213 14 R HN 0.406 nan 8.270 nan 0.000 0.468 15 P HA 0.084 nan 4.420 nan 0.000 0.258 15 P C -0.639 176.671 177.300 0.017 0.000 1.187 15 P CA 0.623 63.733 63.100 0.018 0.000 0.767 15 P CB 0.428 32.130 31.700 0.004 0.000 0.770 16 G N 2.380 111.193 108.800 0.022 0.000 2.282 16 G HA2 0.028 3.988 3.960 -0.000 0.000 0.274 16 G HA3 0.028 3.988 3.960 -0.000 0.000 0.274 16 G C -0.303 174.610 174.900 0.022 0.000 1.718 16 G CA -0.880 44.231 45.100 0.018 0.000 0.927 16 G HN 0.385 nan 8.290 nan 0.000 0.733 17 L N 1.165 122.398 121.223 0.017 0.000 2.740 17 L HA 0.079 4.419 4.340 -0.000 0.000 0.242 17 L C 1.662 178.543 176.870 0.018 0.000 1.175 17 L CA 0.889 55.739 54.840 0.016 0.000 0.859 17 L CB -0.624 41.441 42.059 0.011 0.000 0.992 17 L HN 0.611 nan 8.230 nan 0.000 0.454 18 E N 0.071 120.284 120.200 0.022 0.000 2.569 18 E HA 0.029 4.379 4.350 -0.000 0.000 0.258 18 E C 0.242 176.861 176.600 0.032 0.000 1.390 18 E CA 0.071 56.486 56.400 0.025 0.000 1.049 18 E CB 0.337 30.053 29.700 0.026 0.000 1.009 18 E HN 0.127 nan 8.360 nan 0.000 0.580 19 E N 1.175 121.397 120.200 0.037 0.000 2.212 19 E HA 0.364 4.714 4.350 -0.000 0.000 0.270 19 E C -2.010 174.628 176.600 0.063 0.000 0.956 19 E CA -1.839 54.589 56.400 0.047 0.000 0.825 19 E CB 1.058 30.785 29.700 0.044 0.000 1.167 19 E HN 0.278 nan 8.360 nan 0.000 0.400 20 P HA 0.193 nan 4.420 nan 0.000 0.274 20 P C -0.434 176.937 177.300 0.118 0.000 1.231 20 P CA -0.351 62.813 63.100 0.108 0.000 0.790 20 P CB 1.104 32.889 31.700 0.140 0.000 0.951 21 R N 1.810 122.378 120.500 0.113 0.000 2.312 21 R HA 0.278 4.618 4.340 -0.000 0.000 0.311 21 R C -1.255 175.137 176.300 0.153 0.000 1.004 21 R CA -0.599 55.567 56.100 0.110 0.000 0.902 21 R CB 0.312 30.646 30.300 0.058 0.000 1.073 21 R HN 0.519 nan 8.270 nan 0.000 0.457 22 Y N 5.531 125.854 120.300 0.039 0.000 2.335 22 Y HA 0.468 5.018 4.550 -0.000 0.000 0.338 22 Y C -1.369 174.560 175.900 0.048 0.000 0.977 22 Y CA -0.993 57.107 58.100 0.000 0.000 1.114 22 Y CB 0.904 39.363 38.460 -0.002 0.000 1.182 22 Y HN 0.483 nan 8.280 nan 0.000 0.463 23 I N 4.812 124.988 120.570 -0.657 0.000 2.499 23 I HA 0.411 4.581 4.170 -0.000 0.000 0.288 23 I C -0.669 175.068 176.117 -0.634 0.000 1.048 23 I CA -0.439 60.570 61.300 -0.485 0.000 1.062 23 I CB 2.076 39.953 38.000 -0.206 0.000 1.238 23 I HN 0.534 nan 8.210 nan 0.000 0.426 24 S N 5.200 120.645 115.700 -0.424 0.000 2.532 24 S HA 0.874 5.344 4.470 -0.000 0.000 0.299 24 S C -1.108 173.498 174.600 0.010 0.000 1.105 24 S CA -0.440 57.646 58.200 -0.188 0.000 1.018 24 S CB 1.091 64.223 63.200 -0.113 0.000 1.021 24 S HN 0.336 nan 8.310 nan 0.000 0.483 25 V N 3.844 123.801 119.914 0.072 0.000 2.588 25 V HA 0.771 4.891 4.120 -0.000 0.000 0.304 25 V C 0.735 176.670 176.094 -0.265 0.000 1.042 25 V CA -0.573 61.658 62.300 -0.115 0.000 0.877 25 V CB 1.635 33.347 31.823 -0.185 0.000 0.996 25 V HN 0.975 nan 8.190 nan 0.000 0.425 26 G N 2.829 111.292 108.800 -0.562 0.000 2.400 26 G HA2 0.712 4.672 3.960 -0.000 0.000 0.333 26 G HA3 0.712 4.672 3.960 -0.000 0.000 0.333 26 G C -1.771 172.859 174.900 -0.450 0.000 1.143 26 G CA -0.366 44.251 45.100 -0.804 0.000 0.914 26 G HN 0.490 nan 8.290 nan 0.000 0.480 27 Y N -0.136 120.178 120.300 0.022 0.000 2.492 27 Y HA 0.528 5.078 4.550 -0.000 0.000 0.346 27 Y C -0.268 175.601 175.900 -0.050 0.000 0.997 27 Y CA -0.997 57.150 58.100 0.078 0.000 1.025 27 Y CB 2.697 41.087 38.460 -0.117 0.000 1.263 27 Y HN 0.366 nan 8.280 nan 0.000 0.454 28 V N 2.922 122.843 119.914 0.011 0.000 2.444 28 V HA 0.276 4.396 4.120 -0.000 0.000 0.294 28 V C -0.668 175.456 176.094 0.050 0.000 1.022 28 V CA -1.099 61.135 62.300 -0.110 0.000 0.850 28 V CB 1.436 33.069 31.823 -0.317 0.000 0.992 28 V HN 0.926 nan 8.190 nan 0.000 0.426 29 D N 4.445 124.881 120.400 0.060 0.000 2.708 29 D HA -0.197 4.443 4.640 -0.000 0.000 0.236 29 D C 0.794 177.164 176.300 0.116 0.000 1.146 29 D CA 1.122 55.176 54.000 0.090 0.000 0.662 29 D CB -0.822 40.055 40.800 0.128 0.000 1.059 29 D HN 0.862 nan 8.370 nan 0.000 0.428 30 N N -1.505 117.249 118.700 0.090 0.000 2.753 30 N HA -0.220 4.520 4.740 -0.000 0.000 0.251 30 N C -0.306 175.344 175.510 0.234 0.000 1.097 30 N CA 1.215 54.302 53.050 0.063 0.000 0.786 30 N CB -0.652 37.833 38.487 -0.004 0.000 1.137 30 N HN 0.553 nan 8.380 nan 0.000 0.566 31 K N 1.143 121.735 120.400 0.319 0.000 2.292 31 K HA 0.251 4.571 4.320 -0.000 0.000 0.257 31 K C 0.107 176.908 176.600 0.335 0.000 0.940 31 K CA -0.535 55.955 56.287 0.339 0.000 0.811 31 K CB 2.117 34.780 32.500 0.272 0.000 1.120 31 K HN 0.114 nan 8.250 nan 0.000 0.428 32 E N 2.309 122.640 120.200 0.218 0.000 2.529 32 E HA -0.106 4.244 4.350 -0.000 0.000 0.259 32 E C -0.177 176.447 176.600 0.041 0.000 0.966 32 E CA 0.338 56.651 56.400 -0.146 0.000 0.937 32 E CB 0.307 29.890 29.700 -0.195 0.000 0.923 32 E HN 0.549 nan 8.360 nan 0.000 0.468 33 F N 3.942 123.725 119.950 -0.280 0.000 2.876 33 F HA 0.260 4.787 4.527 -0.000 0.000 0.344 33 F C -0.710 174.936 175.800 -0.256 0.000 1.029 33 F CA 0.005 57.843 58.000 -0.270 0.000 1.154 33 F CB 0.244 39.115 39.000 -0.215 0.000 1.040 33 F HN 0.182 nan 8.300 nan 0.000 0.576 34 V N -0.537 118.944 119.914 -0.721 0.000 3.188 34 V HA 0.771 4.891 4.120 -0.000 0.000 0.305 34 V C -1.110 174.889 176.094 -0.159 0.000 1.232 34 V CA -1.136 60.892 62.300 -0.454 0.000 1.043 34 V CB 1.927 33.338 31.823 -0.688 0.000 1.068 34 V HN 0.492 nan 8.190 nan 0.000 0.439 35 R N 1.269 121.856 120.500 0.146 0.000 2.604 35 R HA 0.672 5.012 4.340 -0.000 0.000 0.261 35 R C -2.656 173.671 176.300 0.046 0.000 1.080 35 R CA -0.482 55.663 56.100 0.076 0.000 0.917 35 R CB 2.259 32.509 30.300 -0.083 0.000 1.252 35 R HN 0.986 nan 8.270 nan 0.000 0.456 36 F N 2.913 122.645 119.950 -0.364 0.000 2.578 36 F HA 0.533 5.060 4.527 0.000 0.000 0.311 36 F C -1.619 173.983 175.800 -0.330 0.000 1.094 36 F CA -0.630 57.077 58.000 -0.488 0.000 0.923 36 F CB 2.146 40.525 39.000 -1.034 0.000 1.230 36 F HN 0.455 nan 8.300 nan 0.000 0.450 37 D N 2.736 122.608 120.400 -0.880 0.000 2.602 37 D HA 0.138 4.778 4.640 -0.000 0.000 0.245 37 D C 0.463 176.391 176.300 -0.619 0.000 1.325 37 D CA 0.159 53.853 54.000 -0.510 0.000 0.952 37 D CB 2.087 42.699 40.800 -0.313 0.000 1.317 37 D HN 0.606 nan 8.370 nan 0.000 0.577 38 S N 2.449 118.014 115.700 -0.226 0.000 2.465 38 S HA -0.191 4.279 4.470 -0.000 0.000 0.241 38 S C 1.129 175.673 174.600 -0.093 0.000 1.000 38 S CA 0.996 59.167 58.200 -0.047 0.000 0.964 38 S CB 0.111 63.449 63.200 0.229 0.000 0.763 38 S HN 0.355 nan 8.310 nan 0.000 0.512 39 D N 2.020 122.353 120.400 -0.113 0.000 2.317 39 D HA 0.368 5.008 4.640 -0.000 0.000 0.211 39 D C 1.057 177.289 176.300 -0.114 0.000 0.966 39 D CA 0.710 54.658 54.000 -0.086 0.000 0.876 39 D CB -0.255 40.504 40.800 -0.069 0.000 0.927 39 D HN 0.649 nan 8.370 nan 0.000 0.519 40 A N 0.442 123.154 122.820 -0.181 0.000 2.475 40 A HA -0.009 4.311 4.320 -0.000 0.000 0.239 40 A C 1.492 179.000 177.584 -0.126 0.000 1.087 40 A CA 0.027 51.961 52.037 -0.172 0.000 0.779 40 A CB 0.220 19.072 19.000 -0.248 0.000 1.036 40 A HN 0.176 nan 8.150 nan 0.000 0.506 41 E N -0.316 119.824 120.200 -0.101 0.000 2.107 41 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 41 E C 0.137 176.696 176.600 -0.068 0.000 0.982 41 E CA 1.115 57.473 56.400 -0.071 0.000 0.809 41 E CB 0.043 29.708 29.700 -0.059 0.000 0.756 41 E HN 0.659 nan 8.360 nan 0.000 0.459 42 N N 0.858 119.507 118.700 -0.086 0.000 2.851 42 N HA 0.220 4.960 4.740 -0.000 0.000 0.248 42 N C -2.812 172.632 175.510 -0.110 0.000 1.221 42 N CA -2.038 50.970 53.050 -0.069 0.000 0.847 42 N CB 1.270 39.726 38.487 -0.052 0.000 1.150 42 N HN -0.132 nan 8.380 nan 0.000 0.507 43 P HA 0.033 nan 4.420 nan 0.000 0.256 43 P C -0.769 176.462 177.300 -0.115 0.000 1.173 43 P CA 0.633 63.561 63.100 -0.287 0.000 0.768 43 P CB 0.307 31.925 31.700 -0.137 0.000 0.758 44 R N 2.325 122.681 120.500 -0.241 0.000 2.634 44 R HA 0.266 4.605 4.340 -0.000 0.000 0.263 44 R C -1.121 175.281 176.300 0.171 0.000 1.060 44 R CA -0.856 55.319 56.100 0.125 0.000 0.898 44 R CB 1.060 31.413 30.300 0.087 0.000 1.253 44 R HN 0.253 nan 8.270 nan 0.000 0.461 45 Y N 1.923 122.471 120.300 0.413 0.000 2.544 45 Y HA 0.041 4.591 4.550 -0.000 0.000 0.330 45 Y C 0.438 176.435 175.900 0.162 0.000 1.136 45 Y CA 0.809 59.123 58.100 0.358 0.000 1.417 45 Y CB 0.666 39.373 38.460 0.412 0.000 1.229 45 Y HN 0.223 nan 8.280 nan 0.000 0.532 46 E N 6.085 126.379 120.200 0.156 0.000 2.207 46 E HA 0.349 4.699 4.350 -0.000 0.000 0.270 46 E C -2.651 173.796 176.600 -0.255 0.000 0.927 46 E CA -2.451 53.824 56.400 -0.208 0.000 0.799 46 E CB 1.362 30.945 29.700 -0.195 0.000 1.172 46 E HN 0.325 nan 8.360 nan 0.000 0.404 47 P HA 0.170 nan 4.420 nan 0.000 0.271 47 P C 0.441 177.598 177.300 -0.239 0.000 1.216 47 P CA -0.065 62.841 63.100 -0.323 0.000 0.771 47 P CB 0.772 32.228 31.700 -0.407 0.000 0.864 48 R N 1.420 121.791 120.500 -0.216 0.000 2.446 48 R HA 0.428 4.768 4.340 -0.000 0.000 0.254 48 R C 0.147 176.344 176.300 -0.171 0.000 0.918 48 R CA 0.015 56.005 56.100 -0.182 0.000 1.069 48 R CB 0.835 31.031 30.300 -0.173 0.000 1.194 48 R HN 0.486 nan 8.270 nan 0.000 0.534 49 A N 1.241 123.899 122.820 -0.270 0.000 2.454 49 A HA 0.549 4.869 4.320 -0.000 0.000 0.302 49 A C -2.038 175.347 177.584 -0.331 0.000 1.079 49 A CA -1.336 50.525 52.037 -0.294 0.000 0.731 49 A CB 1.771 20.480 19.000 -0.485 0.000 1.299 49 A HN -0.175 nan 8.150 nan 0.000 0.413 50 P HA -0.149 nan 4.420 nan 0.000 0.215 50 P C 1.467 178.749 177.300 -0.031 0.000 1.157 50 P CA 1.645 64.710 63.100 -0.057 0.000 0.863 50 P CB -0.266 31.461 31.700 0.045 0.000 0.787 51 W N -0.761 120.579 121.300 0.066 0.000 2.480 51 W HA -0.052 4.608 4.660 -0.000 0.000 0.257 51 W C 1.163 177.750 176.519 0.114 0.000 1.235 51 W CA 0.293 57.686 57.345 0.080 0.000 1.218 51 W CB -1.562 27.941 29.460 0.072 0.000 1.131 51 W HN -0.107 nan 8.180 nan 0.000 0.606 52 M N 1.220 120.559 119.600 -0.434 0.000 2.506 52 M HA -0.013 4.467 4.480 -0.000 0.000 0.260 52 M C 1.381 177.733 176.300 0.086 0.000 1.104 52 M CA 0.943 56.069 55.300 -0.289 0.000 1.112 52 M CB -0.812 31.491 32.600 -0.495 0.000 1.401 52 M HN 0.084 nan 8.290 nan 0.000 0.473 53 E N -0.000 120.229 120.200 0.048 0.000 2.515 53 E HA -0.163 4.187 4.350 -0.000 0.000 0.201 53 E C 1.776 178.477 176.600 0.168 0.000 1.071 53 E CA 0.426 56.886 56.400 0.102 0.000 0.880 53 E CB 0.086 29.791 29.700 0.009 0.000 0.828 53 E HN 0.574 nan 8.360 nan 0.000 0.540 54 Q N 0.634 120.537 119.800 0.172 0.000 2.016 54 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 54 Q C 0.318 176.415 176.000 0.162 0.000 0.978 54 Q CA 0.628 56.529 55.803 0.163 0.000 0.833 54 Q CB -0.033 28.814 28.738 0.181 0.000 0.895 54 Q HN 0.211 nan 8.270 nan 0.000 0.427 55 E N 1.338 121.606 120.200 0.114 0.000 2.708 55 E HA -0.025 4.325 4.350 -0.000 0.000 0.260 55 E C 0.195 176.931 176.600 0.227 0.000 0.937 55 E CA 0.524 56.910 56.400 -0.024 0.000 0.953 55 E CB 0.125 29.403 29.700 -0.703 0.000 0.915 55 E HN 0.268 nan 8.360 nan 0.000 0.487 56 G N 3.509 112.422 108.800 0.188 0.000 2.563 56 G HA2 0.208 4.168 3.960 -0.000 0.000 0.283 56 G HA3 0.208 4.168 3.960 -0.000 0.000 0.283 56 G C -1.540 173.571 174.900 0.352 0.000 1.309 56 G CA -1.028 44.228 45.100 0.260 0.000 1.022 56 G HN 0.268 nan 8.290 nan 0.000 0.501 57 P HA -0.186 nan 4.420 nan 0.000 0.217 57 P C 1.836 179.288 177.300 0.255 0.000 1.158 57 P CA 1.868 65.153 63.100 0.308 0.000 0.887 57 P CB 0.160 31.975 31.700 0.192 0.000 0.792 58 E N -0.813 119.495 120.200 0.180 0.000 2.265 58 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 58 E C 1.998 178.649 176.600 0.085 0.000 0.996 58 E CA 1.316 57.791 56.400 0.124 0.000 0.832 58 E CB -1.537 28.227 29.700 0.107 0.000 0.756 58 E HN 0.399 nan 8.360 nan 0.000 0.491 59 Y N 0.401 120.659 120.300 -0.070 0.000 2.153 59 Y HA -0.093 4.457 4.550 -0.000 0.000 0.289 59 Y C 1.850 177.535 175.900 -0.359 0.000 1.127 59 Y CA 1.681 59.617 58.100 -0.273 0.000 1.131 59 Y CB -0.590 37.606 38.460 -0.440 0.000 0.995 59 Y HN -0.055 nan 8.280 nan 0.000 0.505 60 W N 1.112 122.533 121.300 0.200 0.000 2.374 60 W HA -0.092 4.568 4.660 0.000 0.000 0.288 60 W C 2.221 178.755 176.519 0.025 0.000 1.218 60 W CA 1.399 58.802 57.345 0.097 0.000 1.245 60 W CB -0.278 29.283 29.460 0.170 0.000 1.126 60 W HN 0.142 nan 8.180 nan 0.000 0.545 61 E N 0.116 120.421 120.200 0.174 0.000 2.047 61 E HA -0.181 4.168 4.350 -0.000 0.000 0.191 61 E C 2.159 178.774 176.600 0.023 0.000 0.987 61 E CA 1.028 57.497 56.400 0.115 0.000 0.799 61 E CB -0.227 29.531 29.700 0.097 0.000 0.752 61 E HN 0.190 nan 8.360 nan 0.000 0.449 62 R N 0.835 121.290 120.500 -0.075 0.000 2.070 62 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 62 R C 2.153 178.348 176.300 -0.176 0.000 1.138 62 R CA 1.434 57.453 56.100 -0.135 0.000 0.936 62 R CB 0.054 30.236 30.300 -0.195 0.000 0.839 62 R HN 0.050 nan 8.270 nan 0.000 0.429 63 E N -0.161 119.841 120.200 -0.330 0.000 2.097 63 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 63 E C 1.985 178.655 176.600 0.117 0.000 1.000 63 E CA 1.880 58.105 56.400 -0.292 0.000 0.804 63 E CB -0.463 28.837 29.700 -0.668 0.000 0.740 63 E HN 0.401 nan 8.360 nan 0.000 0.454 64 T N 1.713 116.386 114.554 0.198 0.000 2.746 64 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 64 T C 1.801 176.540 174.700 0.065 0.000 1.039 64 T CA 1.109 63.357 62.100 0.247 0.000 1.142 64 T CB -0.059 68.977 68.868 0.280 0.000 0.866 64 T HN 0.068 nan 8.240 nan 0.000 0.444 65 Q N 0.953 120.769 119.800 0.027 0.000 2.124 65 Q HA -0.001 4.339 4.340 -0.000 0.000 0.202 65 Q C 2.332 178.293 176.000 -0.065 0.000 0.977 65 Q CA 1.225 57.019 55.803 -0.015 0.000 0.850 65 Q CB -0.206 28.525 28.738 -0.013 0.000 0.901 65 Q HN 0.523 nan 8.270 nan 0.000 0.429 66 K N 0.179 120.531 120.400 -0.081 0.000 2.026 66 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 66 K C 2.095 178.606 176.600 -0.149 0.000 1.048 66 K CA 1.086 57.308 56.287 -0.108 0.000 0.929 66 K CB -0.164 32.258 32.500 -0.130 0.000 0.713 66 K HN 0.122 nan 8.250 nan 0.000 0.439 67 A N 2.119 124.826 122.820 -0.188 0.000 1.892 67 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 67 A C 1.943 179.183 177.584 -0.574 0.000 1.188 67 A CA 1.748 53.486 52.037 -0.499 0.000 0.631 67 A CB -0.403 17.875 19.000 -1.204 0.000 0.822 67 A HN 0.229 nan 8.150 nan 0.000 0.447 68 K N -0.957 119.225 120.400 -0.363 0.000 2.209 68 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 68 K C 2.046 178.545 176.600 -0.169 0.000 1.048 68 K CA 0.918 57.085 56.287 -0.200 0.000 0.940 68 K CB -0.342 32.129 32.500 -0.049 0.000 0.729 68 K HN 0.510 nan 8.250 nan 0.000 0.451 69 G N 0.850 109.561 108.800 -0.149 0.000 2.394 69 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.214 69 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.214 69 G C 1.381 176.242 174.900 -0.065 0.000 1.176 69 G CA 0.178 45.231 45.100 -0.079 0.000 0.786 69 G HN 0.137 nan 8.290 nan 0.000 0.533 70 Q N 0.382 120.083 119.800 -0.167 0.000 2.061 70 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 70 Q C 2.327 178.175 176.000 -0.254 0.000 0.984 70 Q CA 1.627 57.361 55.803 -0.115 0.000 0.846 70 Q CB -0.525 28.100 28.738 -0.188 0.000 0.902 70 Q HN 0.781 nan 8.270 nan 0.000 0.421 71 E N 0.313 120.047 120.200 -0.776 0.000 2.049 71 E HA -0.245 4.105 4.350 -0.000 0.000 0.198 71 E C 1.940 178.484 176.600 -0.094 0.000 1.007 71 E CA 1.231 57.238 56.400 -0.654 0.000 0.809 71 E CB 0.173 29.622 29.700 -0.419 0.000 0.749 71 E HN 0.203 nan 8.360 nan 0.000 0.450 72 Q N -0.284 119.495 119.800 -0.034 0.000 2.096 72 Q HA -0.198 4.141 4.340 -0.000 0.000 0.204 72 Q C 1.739 177.808 176.000 0.115 0.000 0.982 72 Q CA 1.595 57.422 55.803 0.040 0.000 0.850 72 Q CB -0.714 28.038 28.738 0.025 0.000 0.901 72 Q HN 0.526 nan 8.270 nan 0.000 0.422 73 W N 0.382 121.691 121.300 0.014 0.000 2.335 73 W HA -0.230 4.430 4.660 -0.000 0.000 0.311 73 W C 1.793 178.359 176.519 0.079 0.000 1.213 73 W CA 1.505 58.875 57.345 0.041 0.000 1.274 73 W CB -0.480 29.020 29.460 0.067 0.000 1.148 73 W HN 0.068 nan 8.180 nan 0.000 0.498 74 F N 0.282 120.398 119.950 0.276 0.000 2.186 74 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 74 F C 2.691 178.490 175.800 -0.002 0.000 1.090 74 F CA 2.091 60.206 58.000 0.193 0.000 1.307 74 F CB -1.162 38.040 39.000 0.336 0.000 1.019 74 F HN -0.150 nan 8.300 nan 0.000 0.489 75 R N 0.366 120.976 120.500 0.184 0.000 2.083 75 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 75 R C 2.029 178.293 176.300 -0.060 0.000 1.137 75 R CA 1.889 58.028 56.100 0.065 0.000 0.951 75 R CB -0.604 29.726 30.300 0.049 0.000 0.851 75 R HN 0.175 nan 8.270 nan 0.000 0.434 76 V N 0.387 120.217 119.914 -0.139 0.000 2.548 76 V HA -0.160 3.960 4.120 -0.000 0.000 0.249 76 V C 2.258 178.138 176.094 -0.356 0.000 1.055 76 V CA 1.874 64.034 62.300 -0.234 0.000 1.065 76 V CB -0.077 31.594 31.823 -0.254 0.000 0.681 76 V HN 0.365 nan 8.190 nan 0.000 0.462 77 S N 0.058 115.461 115.700 -0.496 0.000 2.355 77 S HA -0.111 4.359 4.470 -0.000 0.000 0.222 77 S C 1.896 176.226 174.600 -0.450 0.000 1.031 77 S CA 1.083 58.919 58.200 -0.606 0.000 0.993 77 S CB -0.337 62.329 63.200 -0.891 0.000 0.859 77 S HN 0.337 nan 8.310 nan 0.000 0.453 78 L N 1.889 122.955 121.223 -0.262 0.000 2.127 78 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 78 L C 2.346 179.078 176.870 -0.230 0.000 1.089 78 L CA 1.556 56.300 54.840 -0.159 0.000 0.757 78 L CB -0.847 41.227 42.059 0.024 0.000 0.899 78 L HN 0.230 nan 8.230 nan 0.000 0.434 79 R N -0.781 119.577 120.500 -0.237 0.000 2.075 79 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 79 R C 1.969 178.058 176.300 -0.352 0.000 1.126 79 R CA 1.315 57.274 56.100 -0.235 0.000 0.963 79 R CB 0.021 30.208 30.300 -0.188 0.000 0.858 79 R HN 0.429 nan 8.270 nan 0.000 0.435 80 N N 0.727 119.135 118.700 -0.486 0.000 2.216 80 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 80 N C 1.900 176.768 175.510 -1.071 0.000 1.017 80 N CA 0.972 53.558 53.050 -0.775 0.000 0.861 80 N CB -0.204 37.770 38.487 -0.856 0.000 0.986 80 N HN 0.225 nan 8.380 nan 0.000 0.428 81 L N 0.411 121.136 121.223 -0.831 0.000 2.079 81 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 81 L C 2.186 178.863 176.870 -0.322 0.000 1.081 81 L CA 0.537 54.969 54.840 -0.680 0.000 0.752 81 L CB -0.392 41.041 42.059 -1.044 0.000 0.896 81 L HN 0.100 nan 8.230 nan 0.000 0.433 82 L N 0.096 121.133 121.223 -0.310 0.000 2.043 82 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 82 L C 2.335 179.137 176.870 -0.113 0.000 1.075 82 L CA 2.219 56.946 54.840 -0.189 0.000 0.752 82 L CB -1.191 40.735 42.059 -0.222 0.000 0.891 82 L HN 0.206 nan 8.230 nan 0.000 0.432 83 G N -2.511 106.166 108.800 -0.206 0.000 2.396 83 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.214 83 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.214 83 G C 1.320 176.210 174.900 -0.016 0.000 1.166 83 G CA 0.506 45.532 45.100 -0.124 0.000 0.793 83 G HN 0.366 nan 8.290 nan 0.000 0.533 84 Y N -0.047 120.160 120.300 -0.155 0.000 2.207 84 Y HA -0.043 4.507 4.550 -0.000 0.000 0.287 84 Y C 2.095 177.792 175.900 -0.339 0.000 1.156 84 Y CA 0.078 58.016 58.100 -0.271 0.000 1.182 84 Y CB -0.804 37.427 38.460 -0.382 0.000 0.979 84 Y HN 0.302 nan 8.280 nan 0.000 0.521 85 Y N -0.394 119.984 120.300 0.130 0.000 2.457 85 Y HA 0.112 4.662 4.550 -0.000 0.000 0.263 85 Y C 0.973 176.918 175.900 0.076 0.000 1.164 85 Y CA -0.084 58.087 58.100 0.118 0.000 1.274 85 Y CB -0.293 38.273 38.460 0.176 0.000 1.097 85 Y HN 0.093 nan 8.280 nan 0.000 0.523 86 N N 1.528 120.307 118.700 0.133 0.000 2.738 86 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 86 N C -1.102 174.469 175.510 0.101 0.000 1.047 86 N CA 0.526 53.627 53.050 0.085 0.000 0.707 86 N CB -1.113 37.416 38.487 0.070 0.000 0.937 86 N HN 0.474 nan 8.380 nan 0.000 0.545 87 Q N 0.215 120.077 119.800 0.103 0.000 2.257 87 Q HA 0.455 4.794 4.340 -0.000 0.000 0.255 87 Q C 0.186 176.222 176.000 0.060 0.000 0.920 87 Q CA -0.552 55.313 55.803 0.103 0.000 0.927 87 Q CB 1.251 30.058 28.738 0.116 0.000 1.229 87 Q HN 0.286 nan 8.270 nan 0.000 0.433 88 S N 0.853 116.596 115.700 0.071 0.000 2.633 88 S HA 0.459 4.929 4.470 -0.000 0.000 0.257 88 S C 0.072 174.714 174.600 0.069 0.000 1.265 88 S CA -0.655 57.576 58.200 0.052 0.000 0.980 88 S CB 0.602 63.830 63.200 0.046 0.000 1.017 88 S HN 0.740 nan 8.310 nan 0.000 0.577 89 A N -0.523 122.329 122.820 0.053 0.000 2.257 89 A HA 0.628 4.948 4.320 -0.000 0.000 0.289 89 A C 1.075 178.707 177.584 0.079 0.000 1.095 89 A CA 0.009 52.086 52.037 0.067 0.000 0.836 89 A CB -0.632 18.390 19.000 0.037 0.000 1.111 89 A HN 1.836 nan 8.150 nan 0.000 0.497 90 G N -1.166 107.685 108.800 0.085 0.000 2.164 90 G HA2 0.307 4.267 3.960 -0.000 0.000 0.212 90 G HA3 0.307 4.267 3.960 -0.000 0.000 0.212 90 G C 0.456 175.384 174.900 0.046 0.000 1.031 90 G CA 0.372 45.506 45.100 0.056 0.000 0.730 90 G HN 1.998 nan 8.290 nan 0.000 0.501 91 G N -1.206 107.637 108.800 0.072 0.000 2.798 91 G HA2 0.759 4.719 3.960 -0.000 0.000 0.286 91 G HA3 0.759 4.719 3.960 -0.000 0.000 0.286 91 G C -0.493 174.256 174.900 -0.253 0.000 1.389 91 G CA 0.179 45.227 45.100 -0.086 0.000 0.894 91 G HN 0.843 nan 8.290 nan 0.000 0.488 92 S N 0.263 115.692 115.700 -0.453 0.000 2.462 92 S HA 0.647 5.117 4.470 -0.000 0.000 0.294 92 S C -0.870 173.306 174.600 -0.708 0.000 1.144 92 S CA -0.577 57.401 58.200 -0.370 0.000 1.088 92 S CB 0.744 63.822 63.200 -0.204 0.000 1.009 92 S HN 0.510 nan 8.310 nan 0.000 0.484 93 H N 0.868 119.926 119.070 -0.021 0.000 2.851 93 H HA 0.530 5.086 4.556 -0.000 0.000 0.372 93 H C -0.784 174.542 175.328 -0.004 0.000 1.158 93 H CA -0.562 55.451 56.048 -0.058 0.000 1.159 93 H CB 2.070 31.854 29.762 0.036 0.000 1.757 93 H HN 0.456 nan 8.280 nan 0.000 0.546 94 T N 2.516 117.099 114.554 0.049 0.000 2.886 94 T HA 0.368 4.717 4.350 -0.000 0.000 0.292 94 T C -0.814 174.038 174.700 0.253 0.000 1.012 94 T CA -0.670 61.504 62.100 0.122 0.000 0.982 94 T CB 1.755 70.647 68.868 0.040 0.000 1.018 94 T HN 0.240 nan 8.240 nan 0.000 0.451 95 L N 3.118 124.569 121.223 0.380 0.000 2.406 95 L HA 0.589 4.929 4.340 -0.000 0.000 0.272 95 L C -0.952 176.258 176.870 0.567 0.000 0.980 95 L CA -0.181 54.955 54.840 0.493 0.000 0.831 95 L CB 1.744 44.097 42.059 0.490 0.000 1.253 95 L HN 0.652 nan 8.230 nan 0.000 0.406 96 Q N 3.174 123.257 119.800 0.471 0.000 2.387 96 Q HA 0.653 4.993 4.340 -0.000 0.000 0.273 96 Q C -1.511 174.709 176.000 0.367 0.000 1.089 96 Q CA -0.673 55.373 55.803 0.405 0.000 0.824 96 Q CB 2.790 31.651 28.738 0.205 0.000 1.367 96 Q HN 0.669 nan 8.270 nan 0.000 0.443 97 Q N 1.803 121.760 119.800 0.262 0.000 2.345 97 Q HA 0.602 4.942 4.340 -0.000 0.000 0.275 97 Q C -1.791 174.145 176.000 -0.106 0.000 1.063 97 Q CA -0.449 55.328 55.803 -0.043 0.000 0.819 97 Q CB 1.930 30.709 28.738 0.068 0.000 1.356 97 Q HN 0.629 nan 8.270 nan 0.000 0.418 98 M N 2.323 121.777 119.600 -0.244 0.000 2.327 98 M HA 0.524 5.004 4.480 -0.000 0.000 0.298 98 M C -1.314 174.969 176.300 -0.028 0.000 1.065 98 M CA -0.564 54.613 55.300 -0.205 0.000 0.916 98 M CB 2.484 34.815 32.600 -0.449 0.000 1.630 98 M HN 0.822 nan 8.290 nan 0.000 0.442 99 S N 1.317 117.127 115.700 0.183 0.000 2.570 99 S HA 1.036 5.506 4.470 -0.000 0.000 0.270 99 S C -0.618 174.235 174.600 0.421 0.000 1.149 99 S CA -0.297 58.060 58.200 0.262 0.000 0.837 99 S CB 2.431 65.748 63.200 0.194 0.000 1.124 99 S HN 1.191 nan 8.310 nan 0.000 0.465 100 G N -0.502 108.571 108.800 0.456 0.000 2.352 100 G HA2 0.474 4.434 3.960 -0.000 0.000 0.283 100 G HA3 0.474 4.434 3.960 -0.000 0.000 0.283 100 G C -0.995 174.138 174.900 0.387 0.000 1.308 100 G CA -0.062 45.310 45.100 0.453 0.000 0.892 100 G HN 2.176 nan 8.290 nan 0.000 0.504 101 c N -0.982 117.796 118.600 0.297 0.000 2.985 101 c HA 0.867 5.437 4.570 -0.000 0.000 0.314 101 c C -1.325 172.886 174.090 0.202 0.000 1.215 101 c CA -1.266 55.205 56.329 0.238 0.000 1.414 101 c CB 1.656 44.223 42.510 0.096 0.000 1.842 101 c HN 0.758 nan 8.230 nan 0.000 0.477 102 D N 1.445 121.971 120.400 0.210 0.000 2.185 102 D HA 0.741 5.381 4.640 -0.000 0.000 0.247 102 D C -0.598 175.756 176.300 0.090 0.000 1.027 102 D CA -0.061 54.028 54.000 0.150 0.000 0.861 102 D CB 1.836 42.752 40.800 0.194 0.000 1.202 102 D HN 0.625 nan 8.370 nan 0.000 0.453 103 L N 0.928 122.189 121.223 0.064 0.000 2.362 103 L HA 0.585 4.924 4.340 -0.000 0.000 0.271 103 L C 1.062 177.970 176.870 0.064 0.000 1.002 103 L CA -1.054 53.827 54.840 0.068 0.000 0.818 103 L CB 2.059 44.152 42.059 0.057 0.000 1.298 103 L HN 0.318 nan 8.230 nan 0.000 0.420 104 G N 0.054 108.908 108.800 0.089 0.000 2.616 104 G HA2 0.204 4.164 3.960 -0.000 0.000 0.268 104 G HA3 0.204 4.164 3.960 -0.000 0.000 0.268 104 G C 0.950 175.930 174.900 0.134 0.000 1.213 104 G CA 0.123 45.269 45.100 0.078 0.000 0.926 104 G HN 0.759 nan 8.290 nan 0.000 0.523 105 S N -0.649 115.117 115.700 0.111 0.000 2.500 105 S HA -0.136 4.334 4.470 -0.000 0.000 0.239 105 S C 1.321 176.115 174.600 0.324 0.000 0.989 105 S CA 1.413 59.727 58.200 0.190 0.000 0.951 105 S CB -0.088 63.170 63.200 0.097 0.000 0.759 105 S HN 0.709 nan 8.310 nan 0.000 0.523 106 D N -0.981 119.570 120.400 0.252 0.000 2.325 106 D HA -0.060 4.580 4.640 -0.000 0.000 0.225 106 D C -0.199 176.323 176.300 0.370 0.000 1.096 106 D CA -0.381 53.744 54.000 0.209 0.000 0.844 106 D CB -0.772 40.094 40.800 0.111 0.000 0.925 106 D HN 0.431 nan 8.370 nan 0.000 0.513 107 W N -0.008 121.348 121.300 0.094 0.000 3.207 107 W HA -0.236 4.424 4.660 -0.000 0.000 0.291 107 W C 0.287 176.942 176.519 0.228 0.000 1.105 107 W CA -0.323 57.116 57.345 0.157 0.000 0.612 107 W CB -2.295 27.143 29.460 -0.037 0.000 2.140 107 W HN 0.053 nan 8.180 nan 0.000 1.420 108 R N 1.131 121.816 120.500 0.307 0.000 2.459 108 R HA 0.548 4.888 4.340 -0.000 0.000 0.281 108 R C -0.029 176.348 176.300 0.128 0.000 1.050 108 R CA -0.875 55.342 56.100 0.195 0.000 1.055 108 R CB 0.353 30.732 30.300 0.132 0.000 1.045 108 R HN -0.005 nan 8.270 nan 0.000 0.495 109 L N 4.679 125.948 121.223 0.077 0.000 2.562 109 L HA 0.036 4.376 4.340 -0.000 0.000 0.271 109 L C 0.121 177.013 176.870 0.036 0.000 1.167 109 L CA 0.528 55.389 54.840 0.036 0.000 0.917 109 L CB 0.306 42.366 42.059 0.002 0.000 1.187 109 L HN 0.749 nan 8.230 nan 0.000 0.482 110 L N 4.758 126.006 121.223 0.042 0.000 2.200 110 L HA 0.377 4.717 4.340 -0.000 0.000 0.200 110 L C 0.803 177.677 176.870 0.007 0.000 1.072 110 L CA 0.917 55.778 54.840 0.034 0.000 0.787 110 L CB -0.283 41.806 42.059 0.052 0.000 0.957 110 L HN 0.801 nan 8.230 nan 0.000 0.459 111 R N -1.584 118.922 120.500 0.010 0.000 2.634 111 R HA 0.485 4.825 4.340 -0.000 0.000 0.263 111 R C -1.167 175.079 176.300 -0.089 0.000 1.060 111 R CA -0.066 55.984 56.100 -0.084 0.000 0.898 111 R CB 1.212 31.415 30.300 -0.162 0.000 1.253 111 R HN 0.156 nan 8.270 nan 0.000 0.461 112 G N 1.686 110.368 108.800 -0.196 0.000 2.432 112 G HA2 0.644 4.604 3.960 -0.000 0.000 0.331 112 G HA3 0.644 4.604 3.960 -0.000 0.000 0.331 112 G C -1.732 172.994 174.900 -0.291 0.000 1.170 112 G CA -0.247 44.802 45.100 -0.085 0.000 0.943 112 G HN 0.347 nan 8.290 nan 0.000 0.483 113 Y N -0.322 120.029 120.300 0.085 0.000 2.512 113 Y HA 0.683 5.233 4.550 0.000 0.000 0.348 113 Y C -0.145 175.796 175.900 0.069 0.000 0.990 113 Y CA -1.115 57.026 58.100 0.069 0.000 1.033 113 Y CB 2.853 41.357 38.460 0.075 0.000 1.259 113 Y HN 0.399 nan 8.280 nan 0.000 0.461 114 L N 4.435 125.760 121.223 0.170 0.000 2.727 114 L HA 0.318 4.658 4.340 -0.000 0.000 0.255 114 L C -1.896 175.020 176.870 0.076 0.000 0.983 114 L CA -0.233 54.639 54.840 0.052 0.000 0.945 114 L CB 1.154 43.209 42.059 -0.008 0.000 1.242 114 L HN 0.928 nan 8.230 nan 0.000 0.449 115 Q N 2.776 122.543 119.800 -0.054 0.000 2.359 115 Q HA 0.647 4.987 4.340 -0.000 0.000 0.274 115 Q C -1.830 174.052 176.000 -0.197 0.000 1.074 115 Q CA -0.829 54.995 55.803 0.035 0.000 0.810 115 Q CB 2.809 31.606 28.738 0.099 0.000 1.342 115 Q HN 0.331 nan 8.270 nan 0.000 0.427 116 F N 0.490 120.584 119.950 0.240 0.000 2.522 116 F HA 0.842 5.369 4.527 -0.000 0.000 0.324 116 F C -0.236 175.722 175.800 0.263 0.000 1.077 116 F CA -0.774 57.386 58.000 0.266 0.000 0.944 116 F CB 2.412 41.619 39.000 0.344 0.000 1.175 116 F HN 0.785 nan 8.300 nan 0.000 0.468 117 A N 1.873 124.940 122.820 0.411 0.000 2.449 117 A HA 0.703 5.023 4.320 -0.000 0.000 0.302 117 A C -2.383 175.415 177.584 0.356 0.000 1.048 117 A CA -0.611 51.626 52.037 0.333 0.000 0.708 117 A CB 1.173 20.290 19.000 0.196 0.000 1.274 117 A HN 0.656 nan 8.150 nan 0.000 0.410 118 Y N 1.528 121.909 120.300 0.135 0.000 2.350 118 Y HA 0.454 5.004 4.550 -0.000 0.000 0.338 118 Y C 0.353 176.253 175.900 -0.001 0.000 0.961 118 Y CA -0.890 57.218 58.100 0.013 0.000 1.100 118 Y CB 1.125 39.493 38.460 -0.153 0.000 1.179 118 Y HN 0.918 nan 8.280 nan 0.000 0.454 119 E N 3.729 123.664 120.200 -0.442 0.000 2.637 119 E HA -0.244 4.106 4.350 -0.000 0.000 0.265 119 E C 1.081 177.596 176.600 -0.142 0.000 1.073 119 E CA 1.197 57.364 56.400 -0.388 0.000 0.778 119 E CB -1.693 27.680 29.700 -0.545 0.000 1.362 119 E HN 1.333 nan 8.360 nan 0.000 0.413 120 G N -0.333 108.445 108.800 -0.037 0.000 2.184 120 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.264 120 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.264 120 G C 0.372 175.292 174.900 0.033 0.000 0.975 120 G CA 0.837 45.942 45.100 0.008 0.000 0.642 120 G HN 0.314 nan 8.290 nan 0.000 0.536 121 R N 0.572 121.102 120.500 0.049 0.000 2.604 121 R HA 0.518 4.858 4.340 -0.000 0.000 0.287 121 R C -0.627 175.772 176.300 0.164 0.000 0.970 121 R CA -0.800 55.351 56.100 0.084 0.000 0.946 121 R CB 0.659 30.996 30.300 0.062 0.000 1.127 121 R HN 0.099 nan 8.270 nan 0.000 0.473 122 D N 1.855 122.345 120.400 0.150 0.000 2.487 122 D HA -0.088 4.552 4.640 -0.000 0.000 0.243 122 D C -0.093 176.364 176.300 0.261 0.000 1.154 122 D CA 0.694 54.806 54.000 0.187 0.000 0.876 122 D CB 0.447 41.324 40.800 0.128 0.000 1.161 122 D HN 0.458 nan 8.370 nan 0.000 0.478 123 Y N 3.288 123.696 120.300 0.180 0.000 2.439 123 Y HA 0.376 4.926 4.550 -0.000 0.000 0.281 123 Y C 0.250 176.212 175.900 0.104 0.000 1.145 123 Y CA 0.128 58.327 58.100 0.165 0.000 1.252 123 Y CB 0.640 39.220 38.460 0.201 0.000 1.271 123 Y HN 0.424 nan 8.280 nan 0.000 0.516 124 I N 0.508 121.195 120.570 0.195 0.000 2.775 124 I HA 0.646 4.816 4.170 -0.000 0.000 0.295 124 I C -1.841 174.512 176.117 0.393 0.000 1.287 124 I CA -0.903 60.455 61.300 0.097 0.000 1.029 124 I CB 1.965 39.840 38.000 -0.209 0.000 1.282 124 I HN 0.152 nan 8.210 nan 0.000 0.426 125 A N 5.816 128.871 122.820 0.392 0.000 2.539 125 A HA 0.736 5.056 4.320 -0.000 0.000 0.296 125 A C -1.981 175.865 177.584 0.437 0.000 1.073 125 A CA -0.556 51.733 52.037 0.421 0.000 0.700 125 A CB 1.746 20.892 19.000 0.243 0.000 1.296 125 A HN 0.643 nan 8.150 nan 0.000 0.405 126 L N 1.798 123.170 121.223 0.247 0.000 2.290 126 L HA 0.368 4.708 4.340 -0.000 0.000 0.284 126 L C -0.002 176.794 176.870 -0.123 0.000 1.078 126 L CA -0.323 54.414 54.840 -0.171 0.000 0.815 126 L CB 0.248 42.104 42.059 -0.339 0.000 1.162 126 L HN 0.696 nan 8.230 nan 0.000 0.435 127 N N 2.851 121.453 118.700 -0.163 0.000 2.326 127 N HA -0.023 4.717 4.740 -0.000 0.000 0.239 127 N C 0.746 176.169 175.510 -0.145 0.000 1.301 127 N CA 0.338 53.324 53.050 -0.107 0.000 0.909 127 N CB 0.495 38.931 38.487 -0.085 0.000 1.156 127 N HN 0.764 nan 8.380 nan 0.000 0.462 128 E N -0.092 120.029 120.200 -0.131 0.000 2.472 128 E HA -0.172 4.178 4.350 -0.000 0.000 0.200 128 E C 0.149 176.671 176.600 -0.129 0.000 1.046 128 E CA 0.823 57.125 56.400 -0.163 0.000 0.871 128 E CB -0.104 29.495 29.700 -0.169 0.000 0.806 128 E HN 0.523 nan 8.360 nan 0.000 0.533 129 D N 1.769 122.103 120.400 -0.110 0.000 2.363 129 D HA -0.162 4.478 4.640 -0.000 0.000 0.220 129 D C 1.181 177.417 176.300 -0.107 0.000 0.994 129 D CA 0.263 54.208 54.000 -0.091 0.000 0.890 129 D CB -0.423 40.334 40.800 -0.073 0.000 0.906 129 D HN 0.415 nan 8.370 nan 0.000 0.530 130 L N -1.442 119.693 121.223 -0.147 0.000 3.976 130 L HA -0.316 4.024 4.340 -0.000 0.000 0.418 130 L C 1.086 177.851 176.870 -0.176 0.000 1.177 130 L CA 0.965 55.707 54.840 -0.163 0.000 0.968 130 L CB -1.629 40.375 42.059 -0.093 0.000 1.933 130 L HN 0.211 nan 8.230 nan 0.000 0.976 131 K N -1.129 119.153 120.400 -0.197 0.000 2.504 131 K HA 0.156 4.476 4.320 -0.000 0.000 0.203 131 K C 0.881 177.351 176.600 -0.216 0.000 1.350 131 K CA 0.933 57.128 56.287 -0.153 0.000 0.953 131 K CB 0.941 33.400 32.500 -0.068 0.000 1.243 131 K HN 0.452 nan 8.250 nan 0.000 0.534 132 T N -1.332 113.078 114.554 -0.240 0.000 2.940 132 T HA 0.526 4.876 4.350 -0.000 0.000 0.288 132 T C -0.812 173.725 174.700 -0.271 0.000 1.033 132 T CA -0.818 61.179 62.100 -0.172 0.000 1.033 132 T CB 1.182 70.032 68.868 -0.030 0.000 1.079 132 T HN 0.062 nan 8.240 nan 0.000 0.496 133 W N 0.160 121.505 121.300 0.075 0.000 2.647 133 W HA 0.612 5.272 4.660 -0.000 0.000 0.353 133 W C -0.161 176.374 176.519 0.026 0.000 1.080 133 W CA -0.703 56.686 57.345 0.074 0.000 1.208 133 W CB 1.806 31.324 29.460 0.096 0.000 1.396 133 W HN 0.595 nan 8.180 nan 0.000 0.573 134 T N 2.077 116.801 114.554 0.283 0.000 2.812 134 T HA 0.728 5.078 4.350 -0.000 0.000 0.282 134 T C -1.002 173.749 174.700 0.085 0.000 0.990 134 T CA -0.551 61.632 62.100 0.138 0.000 0.960 134 T CB 1.112 70.040 68.868 0.100 0.000 0.948 134 T HN 0.525 nan 8.240 nan 0.000 0.438 135 A N 1.626 124.442 122.820 -0.007 0.000 2.442 135 A HA 0.782 5.102 4.320 -0.000 0.000 0.284 135 A C 0.670 178.193 177.584 -0.101 0.000 1.058 135 A CA -0.373 51.591 52.037 -0.122 0.000 0.738 135 A CB 0.921 19.757 19.000 -0.273 0.000 1.242 135 A HN 0.879 nan 8.150 nan 0.000 0.421 136 A N 1.814 124.592 122.820 -0.070 0.000 1.850 136 A HA 0.263 4.582 4.320 -0.000 0.000 0.212 136 A C 0.619 178.178 177.584 -0.041 0.000 1.208 136 A CA 0.987 53.004 52.037 -0.034 0.000 0.609 136 A CB -0.489 18.516 19.000 0.008 0.000 0.860 136 A HN 0.711 nan 8.150 nan 0.000 0.448 137 D N 0.285 120.670 120.400 -0.025 0.000 2.472 137 D HA 0.117 4.757 4.640 -0.000 0.000 0.237 137 D C 1.310 177.567 176.300 -0.072 0.000 1.141 137 D CA 0.036 54.047 54.000 0.019 0.000 0.875 137 D CB 0.323 41.231 40.800 0.180 0.000 1.192 137 D HN 0.066 nan 8.370 nan 0.000 0.450 138 M N 1.573 121.141 119.600 -0.054 0.000 2.080 138 M HA -0.173 4.307 4.480 -0.000 0.000 0.260 138 M C 2.080 178.261 176.300 -0.199 0.000 1.068 138 M CA 1.418 56.653 55.300 -0.109 0.000 1.109 138 M CB -1.478 31.077 32.600 -0.075 0.000 1.342 138 M HN 0.539 nan 8.290 nan 0.000 0.405 139 A N 0.122 122.801 122.820 -0.236 0.000 1.986 139 A HA -0.039 4.281 4.320 -0.000 0.000 0.220 139 A C 2.348 179.667 177.584 -0.441 0.000 1.171 139 A CA 2.140 53.914 52.037 -0.438 0.000 0.640 139 A CB -0.901 17.545 19.000 -0.924 0.000 0.811 139 A HN 0.525 nan 8.150 nan 0.000 0.451 140 A N -1.295 121.295 122.820 -0.384 0.000 2.168 140 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 140 A C 1.921 179.158 177.584 -0.579 0.000 1.152 140 A CA 1.214 52.841 52.037 -0.684 0.000 0.716 140 A CB -0.305 18.087 19.000 -1.014 0.000 0.794 140 A HN 0.494 nan 8.150 nan 0.000 0.465 141 Q N 0.068 119.617 119.800 -0.418 0.000 2.170 141 Q HA -0.118 4.222 4.340 -0.000 0.000 0.203 141 Q C 1.931 177.700 176.000 -0.385 0.000 0.976 141 Q CA 1.257 56.855 55.803 -0.343 0.000 0.858 141 Q CB -0.545 28.048 28.738 -0.243 0.000 0.907 141 Q HN 0.815 nan 8.270 nan 0.000 0.433 142 I N 0.334 120.611 120.570 -0.488 0.000 2.208 142 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 142 I C 2.094 177.913 176.117 -0.497 0.000 1.097 142 I CA 1.426 62.411 61.300 -0.525 0.000 1.363 142 I CB -0.534 36.946 38.000 -0.867 0.000 1.051 142 I HN 0.123 nan 8.210 nan 0.000 0.413 143 T N 0.329 114.525 114.554 -0.597 0.000 2.777 143 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 143 T C 2.011 176.224 174.700 -0.813 0.000 1.040 143 T CA 1.207 62.875 62.100 -0.719 0.000 1.141 143 T CB -0.276 68.114 68.868 -0.798 0.000 0.868 143 T HN 0.316 nan 8.240 nan 0.000 0.444 144 R N 1.123 121.236 120.500 -0.644 0.000 2.094 144 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 144 R C 2.490 178.620 176.300 -0.283 0.000 1.137 144 R CA 1.548 57.360 56.100 -0.481 0.000 0.943 144 R CB -0.120 30.005 30.300 -0.292 0.000 0.850 144 R HN 0.338 nan 8.270 nan 0.000 0.433 145 R N 0.459 120.828 120.500 -0.219 0.000 2.070 145 R HA -0.138 4.202 4.340 -0.000 0.000 0.233 145 R C 2.522 178.785 176.300 -0.061 0.000 1.137 145 R CA 1.771 57.805 56.100 -0.110 0.000 0.945 145 R CB -0.419 29.814 30.300 -0.112 0.000 0.845 145 R HN 0.248 nan 8.270 nan 0.000 0.430 146 K N 0.260 120.603 120.400 -0.094 0.000 2.015 146 K HA -0.225 4.095 4.320 -0.000 0.000 0.216 146 K C 1.817 178.527 176.600 0.183 0.000 1.052 146 K CA 1.973 58.279 56.287 0.031 0.000 0.937 146 K CB -0.157 32.361 32.500 0.030 0.000 0.719 146 K HN 0.168 nan 8.250 nan 0.000 0.446 147 W N 1.418 122.586 121.300 -0.220 0.000 2.388 147 W HA -0.065 4.595 4.660 -0.000 0.000 0.294 147 W C 2.003 178.479 176.519 -0.072 0.000 1.212 147 W CA 0.843 58.045 57.345 -0.238 0.000 1.271 147 W CB -0.687 28.376 29.460 -0.661 0.000 1.126 147 W HN 0.325 nan 8.180 nan 0.000 0.535 148 E N -0.125 120.172 120.200 0.162 0.000 2.047 148 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 148 E C 1.885 178.589 176.600 0.173 0.000 0.987 148 E CA 1.268 57.813 56.400 0.242 0.000 0.799 148 E CB -0.476 29.337 29.700 0.188 0.000 0.752 148 E HN 0.331 nan 8.360 nan 0.000 0.449 149 Q N 0.140 120.005 119.800 0.108 0.000 2.500 149 Q HA -0.060 4.280 4.340 -0.000 0.000 0.213 149 Q C 1.616 177.661 176.000 0.076 0.000 0.974 149 Q CA 1.194 57.044 55.803 0.078 0.000 0.918 149 Q CB 0.226 28.991 28.738 0.045 0.000 0.980 149 Q HN 0.164 nan 8.270 nan 0.000 0.505 150 S N -2.504 113.253 115.700 0.095 0.000 2.559 150 S HA 0.306 4.776 4.470 -0.000 0.000 0.226 150 S C 1.159 175.802 174.600 0.073 0.000 1.000 150 S CA 0.061 58.299 58.200 0.064 0.000 0.948 150 S CB 0.914 64.137 63.200 0.039 0.000 0.870 150 S HN 0.357 nan 8.310 nan 0.000 0.497 151 G N 1.235 110.115 108.800 0.134 0.000 2.198 151 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.257 151 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.257 151 G C 0.930 175.939 174.900 0.181 0.000 1.042 151 G CA 0.161 45.355 45.100 0.157 0.000 0.791 151 G HN 1.093 nan 8.290 nan 0.000 0.502 152 A N 0.118 123.080 122.820 0.236 0.000 1.865 152 A HA 0.273 4.593 4.320 -0.000 0.000 0.217 152 A C 2.918 180.818 177.584 0.527 0.000 1.191 152 A CA 2.802 54.984 52.037 0.243 0.000 0.623 152 A CB -0.980 18.100 19.000 0.133 0.000 0.826 152 A HN 1.967 nan 8.150 nan 0.000 0.444 153 A N -0.324 122.956 122.820 0.767 0.000 1.958 153 A HA -0.247 4.073 4.320 -0.000 0.000 0.221 153 A C 1.849 179.571 177.584 0.229 0.000 1.178 153 A CA 2.309 54.598 52.037 0.420 0.000 0.642 153 A CB -0.574 18.473 19.000 0.078 0.000 0.816 153 A HN 0.524 nan 8.150 nan 0.000 0.453 154 E N -1.230 119.083 120.200 0.189 0.000 2.077 154 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 154 E C 1.810 178.463 176.600 0.089 0.000 0.989 154 E CA 1.470 57.935 56.400 0.108 0.000 0.800 154 E CB -0.527 29.228 29.700 0.091 0.000 0.746 154 E HN 0.879 nan 8.360 nan 0.000 0.452 155 H N -0.811 118.248 119.070 -0.017 0.000 2.267 155 H HA -0.180 4.376 4.556 -0.000 0.000 0.297 155 H C 1.499 176.747 175.328 -0.134 0.000 1.080 155 H CA 1.965 57.925 56.048 -0.147 0.000 1.278 155 H CB -0.294 29.266 29.762 -0.337 0.000 1.365 155 H HN 0.199 nan 8.280 nan 0.000 0.489 156 Y N 0.759 121.140 120.300 0.135 0.000 2.274 156 Y HA -0.146 4.404 4.550 -0.000 0.000 0.290 156 Y C 2.747 178.695 175.900 0.079 0.000 1.145 156 Y CA 1.491 59.657 58.100 0.111 0.000 1.203 156 Y CB -0.321 38.244 38.460 0.175 0.000 0.984 156 Y HN 0.227 nan 8.280 nan 0.000 0.533 157 K N 0.405 120.904 120.400 0.164 0.000 2.032 157 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 157 K C 2.326 178.947 176.600 0.034 0.000 1.048 157 K CA 1.268 57.599 56.287 0.072 0.000 0.927 157 K CB -0.326 32.192 32.500 0.030 0.000 0.712 157 K HN 0.267 nan 8.250 nan 0.000 0.441 158 A N 0.590 123.409 122.820 -0.002 0.000 1.883 158 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 158 A C 2.093 179.664 177.584 -0.022 0.000 1.186 158 A CA 1.693 53.710 52.037 -0.034 0.000 0.624 158 A CB -1.010 17.945 19.000 -0.075 0.000 0.822 158 A HN 0.619 nan 8.150 nan 0.000 0.444 159 Y N 0.582 120.812 120.300 -0.118 0.000 2.097 159 Y HA -0.194 4.356 4.550 -0.000 0.000 0.282 159 Y C 1.957 177.860 175.900 0.005 0.000 1.152 159 Y CA 2.014 60.071 58.100 -0.071 0.000 1.136 159 Y CB -0.487 37.923 38.460 -0.084 0.000 0.975 159 Y HN 0.202 nan 8.280 nan 0.000 0.498 160 L N 0.178 121.383 121.223 -0.030 0.000 2.079 160 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 160 L C 2.269 179.054 176.870 -0.141 0.000 1.081 160 L CA 1.990 56.776 54.840 -0.090 0.000 0.752 160 L CB -0.498 41.616 42.059 0.092 0.000 0.896 160 L HN 0.340 nan 8.230 nan 0.000 0.433 161 E N -0.854 119.286 120.200 -0.099 0.000 2.250 161 E HA -0.003 4.347 4.350 -0.000 0.000 0.192 161 E C 1.801 178.335 176.600 -0.109 0.000 0.986 161 E CA 0.550 56.899 56.400 -0.085 0.000 0.849 161 E CB 0.153 29.825 29.700 -0.048 0.000 0.797 161 E HN 0.534 nan 8.360 nan 0.000 0.482 162 G N 0.958 109.679 108.800 -0.132 0.000 2.543 162 G HA2 -0.078 3.881 3.960 -0.000 0.000 0.221 162 G HA3 -0.078 3.881 3.960 -0.000 0.000 0.221 162 G C 1.058 175.873 174.900 -0.141 0.000 1.902 162 G CA -0.121 44.912 45.100 -0.111 0.000 0.838 162 G HN 0.002 nan 8.290 nan 0.000 0.650 163 E N -0.516 119.617 120.200 -0.113 0.000 2.113 163 E HA -0.297 4.053 4.350 -0.000 0.000 0.210 163 E C 2.474 179.022 176.600 -0.088 0.000 1.040 163 E CA 1.617 58.019 56.400 0.002 0.000 0.847 163 E CB -0.415 29.313 29.700 0.046 0.000 0.755 163 E HN 0.334 nan 8.360 nan 0.000 0.459 164 c N 0.257 118.535 118.600 -0.536 0.000 2.393 164 c HA -0.173 4.397 4.570 -0.000 0.000 0.276 164 c C 2.769 176.774 174.090 -0.141 0.000 1.215 164 c CA 1.183 57.301 56.329 -0.352 0.000 1.743 164 c CB -0.886 41.348 42.510 -0.459 0.000 2.044 164 c HN 0.258 nan 8.230 nan 0.000 0.464 165 V N 1.068 120.851 119.914 -0.219 0.000 2.270 165 V HA -0.144 3.976 4.120 -0.000 0.000 0.245 165 V C 2.636 178.457 176.094 -0.455 0.000 1.043 165 V CA 2.217 64.322 62.300 -0.325 0.000 1.014 165 V CB -0.804 30.835 31.823 -0.306 0.000 0.645 165 V HN 0.502 nan 8.190 nan 0.000 0.447 166 E N -0.637 119.383 120.200 -0.299 0.000 2.065 166 E HA -0.275 4.075 4.350 -0.000 0.000 0.201 166 E C 1.933 178.323 176.600 -0.349 0.000 1.016 166 E CA 2.015 58.237 56.400 -0.297 0.000 0.818 166 E CB -0.475 29.092 29.700 -0.221 0.000 0.749 166 E HN 0.798 nan 8.360 nan 0.000 0.453 167 W N 0.477 121.615 121.300 -0.269 0.000 2.436 167 W HA -0.026 4.634 4.660 -0.000 0.000 0.284 167 W C 2.193 178.386 176.519 -0.545 0.000 1.225 167 W CA 0.174 57.257 57.345 -0.436 0.000 1.271 167 W CB -0.500 28.745 29.460 -0.358 0.000 1.114 167 W HN 0.103 nan 8.180 nan 0.000 0.559 168 L N -0.309 120.868 121.223 -0.078 0.000 2.131 168 L HA -0.165 4.174 4.340 -0.000 0.000 0.210 168 L C 2.135 178.917 176.870 -0.147 0.000 1.092 168 L CA 2.096 56.912 54.840 -0.040 0.000 0.759 168 L CB -1.114 40.912 42.059 -0.055 0.000 0.903 168 L HN 0.144 nan 8.230 nan 0.000 0.435 169 H N -0.980 117.936 119.070 -0.257 0.000 2.321 169 H HA -0.160 4.396 4.556 -0.000 0.000 0.300 169 H C 2.325 177.552 175.328 -0.168 0.000 1.087 169 H CA 1.206 57.112 56.048 -0.238 0.000 1.319 169 H CB 0.108 29.853 29.762 -0.027 0.000 1.379 169 H HN 0.296 nan 8.280 nan 0.000 0.501 170 R N 0.495 120.924 120.500 -0.118 0.000 2.091 170 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 170 R C 1.736 178.015 176.300 -0.034 0.000 1.136 170 R CA 1.677 57.677 56.100 -0.166 0.000 0.959 170 R CB -0.220 29.827 30.300 -0.422 0.000 0.856 170 R HN 0.302 nan 8.270 nan 0.000 0.437 171 Y N 0.868 121.202 120.300 0.058 0.000 2.200 171 Y HA -0.130 4.420 4.550 0.000 0.000 0.290 171 Y C 2.208 177.901 175.900 -0.345 0.000 1.137 171 Y CA 0.752 58.856 58.100 0.006 0.000 1.163 171 Y CB -0.671 37.837 38.460 0.081 0.000 0.988 171 Y HN 0.046 nan 8.280 nan 0.000 0.518 172 L N -0.145 120.961 121.223 -0.196 0.000 2.127 172 L HA -0.265 4.075 4.340 -0.000 0.000 0.211 172 L C 2.263 179.017 176.870 -0.194 0.000 1.089 172 L CA 1.529 56.150 54.840 -0.364 0.000 0.757 172 L CB -0.393 41.255 42.059 -0.684 0.000 0.899 172 L HN 0.249 nan 8.230 nan 0.000 0.434 173 K N -0.260 120.111 120.400 -0.048 0.000 2.007 173 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 173 K C 1.642 178.213 176.600 -0.049 0.000 1.047 173 K CA 1.148 57.444 56.287 0.015 0.000 0.937 173 K CB -0.240 32.289 32.500 0.048 0.000 0.718 173 K HN 0.260 nan 8.250 nan 0.000 0.438 174 N N 0.437 119.117 118.700 -0.032 0.000 2.635 174 N HA -0.075 4.665 4.740 -0.000 0.000 0.191 174 N C 0.969 176.401 175.510 -0.130 0.000 1.155 174 N CA 0.904 53.971 53.050 0.028 0.000 0.927 174 N CB 0.093 38.726 38.487 0.244 0.000 0.976 174 N HN 0.319 nan 8.380 nan 0.000 0.448 175 G N -0.752 107.784 108.800 -0.440 0.000 4.379 175 G HA2 0.047 4.007 3.960 -0.000 0.000 0.290 175 G HA3 0.047 4.007 3.960 -0.000 0.000 0.290 175 G C 0.805 175.471 174.900 -0.390 0.000 1.065 175 G CA -0.389 44.291 45.100 -0.701 0.000 0.833 175 G HN 0.068 nan 8.290 nan 0.000 0.512 176 N N 1.155 119.741 118.700 -0.190 0.000 2.309 176 N HA -0.087 4.652 4.740 -0.000 0.000 0.182 176 N C 2.387 177.865 175.510 -0.052 0.000 1.018 176 N CA 1.076 54.073 53.050 -0.088 0.000 0.876 176 N CB 0.270 38.740 38.487 -0.027 0.000 0.972 176 N HN 0.406 nan 8.380 nan 0.000 0.434 177 A N 0.251 123.041 122.820 -0.050 0.000 1.872 177 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 177 A C 2.386 179.970 177.584 -0.000 0.000 1.187 177 A CA 1.582 53.615 52.037 -0.006 0.000 0.614 177 A CB -0.810 18.201 19.000 0.019 0.000 0.826 177 A HN 0.217 nan 8.150 nan 0.000 0.442 178 T N -0.003 114.537 114.554 -0.023 0.000 2.732 178 T HA 0.145 4.495 4.350 -0.000 0.000 0.261 178 T C 0.616 175.315 174.700 -0.002 0.000 1.040 178 T CA 0.695 62.809 62.100 0.023 0.000 1.145 178 T CB -0.263 68.687 68.868 0.137 0.000 0.866 178 T HN 0.215 nan 8.240 nan 0.000 0.427 179 L N 2.161 123.330 121.223 -0.091 0.000 2.264 179 L HA 0.517 4.857 4.340 -0.000 0.000 0.287 179 L C -0.048 176.834 176.870 0.019 0.000 1.039 179 L CA -0.169 54.657 54.840 -0.023 0.000 0.829 179 L CB 1.534 43.539 42.059 -0.090 0.000 1.211 179 L HN 0.140 nan 8.230 nan 0.000 0.427 180 L N 3.007 124.284 121.223 0.090 0.000 5.779 180 L HA 0.061 4.401 4.340 -0.000 0.000 0.585 180 L C 0.201 177.147 176.870 0.127 0.000 0.604 180 L CA 0.207 55.114 54.840 0.112 0.000 2.463 180 L CB -0.140 41.965 42.059 0.076 0.000 1.850 180 L HN 0.627 nan 8.230 nan 0.000 0.564 181 R N 0.285 120.873 120.500 0.147 0.000 2.528 181 R HA 0.786 5.126 4.340 -0.000 0.000 0.271 181 R C -0.687 175.776 176.300 0.271 0.000 1.056 181 R CA 0.367 56.569 56.100 0.170 0.000 1.117 181 R CB 1.008 31.387 30.300 0.132 0.000 1.085 181 R HN 0.232 nan 8.270 nan 0.000 0.530 182 T N -1.049 113.658 114.554 0.256 0.000 3.422 182 T HA 0.162 4.512 4.350 -0.000 0.000 0.327 182 T C -1.493 173.361 174.700 0.257 0.000 0.840 182 T CA -1.029 61.255 62.100 0.308 0.000 1.126 182 T CB 0.535 69.534 68.868 0.218 0.000 1.008 182 T HN 0.618 nan 8.240 nan 0.000 0.485 183 D N 2.608 123.190 120.400 0.303 0.000 2.358 183 D HA 0.391 5.031 4.640 -0.000 0.000 0.258 183 D C 0.349 176.718 176.300 0.115 0.000 1.223 183 D CA 0.302 54.419 54.000 0.195 0.000 0.886 183 D CB 0.825 41.743 40.800 0.197 0.000 1.120 183 D HN 0.481 nan 8.370 nan 0.000 0.482 184 S N 3.714 119.435 115.700 0.036 0.000 2.579 184 S HA 0.203 4.673 4.470 -0.000 0.000 0.275 184 S C -2.074 172.492 174.600 -0.056 0.000 1.345 184 S CA -1.058 57.087 58.200 -0.091 0.000 1.031 184 S CB 0.484 63.668 63.200 -0.026 0.000 0.892 184 S HN 0.416 nan 8.310 nan 0.000 0.529 185 P HA 0.232 nan 4.420 nan 0.000 0.280 185 P C -1.204 176.140 177.300 0.073 0.000 1.244 185 P CA -0.424 62.716 63.100 0.066 0.000 0.784 185 P CB 0.513 32.160 31.700 -0.089 0.000 0.913 186 K N 2.161 122.646 120.400 0.143 0.000 2.263 186 K HA 0.621 4.941 4.320 -0.000 0.000 0.272 186 K C -0.186 176.519 176.600 0.175 0.000 1.033 186 K CA -0.561 55.797 56.287 0.118 0.000 0.884 186 K CB 1.574 34.138 32.500 0.108 0.000 1.107 186 K HN 0.490 nan 8.250 nan 0.000 0.460 187 A N 3.526 126.424 122.820 0.129 0.000 2.355 187 A HA 0.605 4.925 4.320 -0.000 0.000 0.324 187 A C -0.868 176.817 177.584 0.168 0.000 1.117 187 A CA -0.675 51.446 52.037 0.139 0.000 0.785 187 A CB 0.793 19.815 19.000 0.037 0.000 1.254 187 A HN 0.915 nan 8.150 nan 0.000 0.453 188 H N -1.116 118.013 119.070 0.099 0.000 2.966 188 H HA 0.794 5.350 4.556 -0.000 0.000 0.330 188 H C -1.925 173.474 175.328 0.118 0.000 1.292 188 H CA -1.043 55.032 56.048 0.046 0.000 1.127 188 H CB 0.983 30.736 29.762 -0.015 0.000 1.863 188 H HN 0.478 nan 8.280 nan 0.000 0.543 189 V N 1.177 121.162 119.914 0.117 0.000 2.823 189 V HA 0.461 4.581 4.120 -0.000 0.000 0.312 189 V C 0.070 176.229 176.094 0.108 0.000 1.072 189 V CA -0.490 61.886 62.300 0.127 0.000 0.937 189 V CB 1.791 33.719 31.823 0.174 0.000 1.013 189 V HN 1.068 nan 8.190 nan 0.000 0.430 190 T N -0.444 114.172 114.554 0.103 0.000 2.863 190 T HA 0.569 4.919 4.350 -0.000 0.000 0.285 190 T C -0.800 173.849 174.700 -0.084 0.000 1.009 190 T CA -0.584 61.517 62.100 0.003 0.000 0.989 190 T CB 1.361 70.218 68.868 -0.019 0.000 1.004 190 T HN 0.789 nan 8.240 nan 0.000 0.455 191 H N 1.240 120.293 119.070 -0.028 0.000 2.556 191 H HA 0.389 4.945 4.556 -0.000 0.000 0.310 191 H C -0.619 174.781 175.328 0.121 0.000 1.057 191 H CA -0.775 55.316 56.048 0.071 0.000 1.264 191 H CB 0.510 30.474 29.762 0.335 0.000 1.404 191 H HN 0.744 nan 8.280 nan 0.000 0.462 192 H N 6.207 125.470 119.070 0.321 0.000 2.547 192 H HA 0.202 4.758 4.556 -0.000 0.000 0.342 192 H C -2.166 173.218 175.328 0.093 0.000 1.048 192 H CA -2.475 53.651 56.048 0.130 0.000 1.204 192 H CB 1.647 31.447 29.762 0.064 0.000 1.493 192 H HN 0.603 nan 8.280 nan 0.000 0.511 193 P HA 0.015 nan 4.420 nan 0.000 0.271 193 P C -0.074 177.258 177.300 0.054 0.000 1.233 193 P CA 0.228 63.354 63.100 0.044 0.000 0.795 193 P CB 1.866 33.566 31.700 -0.000 0.000 0.936 194 R N -1.356 119.160 120.500 0.027 0.000 3.260 194 R HA 0.195 4.535 4.340 -0.000 0.000 0.094 194 R C 0.374 176.679 176.300 0.008 0.000 0.529 194 R CA -0.484 55.627 56.100 0.019 0.000 0.295 194 R CB -0.343 29.970 30.300 0.023 0.000 0.761 194 R HN 0.451 nan 8.270 nan 0.000 0.317 195 S N 1.369 117.072 115.700 0.005 0.000 2.652 195 S HA 0.270 4.739 4.470 -0.000 0.000 0.267 195 S C -0.310 174.291 174.600 0.000 0.000 1.201 195 S CA -0.530 57.670 58.200 0.001 0.000 0.996 195 S CB 0.385 63.585 63.200 -0.001 0.000 1.054 195 S HN 0.190 nan 8.310 nan 0.000 0.561 196 K N 1.042 121.441 120.400 -0.001 0.000 2.383 196 K HA 0.365 4.685 4.320 -0.000 0.000 0.286 196 K C 0.983 177.582 176.600 -0.001 0.000 1.051 196 K CA 0.588 56.874 56.287 -0.002 0.000 0.974 196 K CB 0.115 32.614 32.500 -0.002 0.000 0.968 196 K HN 0.917 nan 8.250 nan 0.000 0.475 197 G N 2.638 111.438 108.800 -0.001 0.000 2.225 197 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.267 197 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.267 197 G C -0.209 174.691 174.900 -0.001 0.000 1.024 197 G CA 0.373 45.473 45.100 0.001 0.000 0.784 197 G HN 0.643 nan 8.290 nan 0.000 0.507 198 E N -0.837 119.363 120.200 0.000 0.000 2.294 198 E HA 0.517 4.867 4.350 -0.000 0.000 0.272 198 E C 0.017 176.620 176.600 0.005 0.000 0.896 198 E CA -0.560 55.833 56.400 -0.011 0.000 0.802 198 E CB 2.259 31.948 29.700 -0.018 0.000 1.267 198 E HN 0.686 nan 8.360 nan 0.000 0.406 199 V N 0.311 120.229 119.914 0.006 0.000 3.166 199 V HA 0.751 4.871 4.120 -0.000 0.000 0.317 199 V C -0.281 175.793 176.094 -0.034 0.000 1.136 199 V CA -0.545 61.796 62.300 0.068 0.000 1.035 199 V CB 1.982 33.993 31.823 0.313 0.000 1.110 199 V HN 0.545 nan 8.190 nan 0.000 0.450 200 T N 2.854 117.419 114.554 0.018 0.000 2.792 200 T HA 0.668 5.018 4.350 -0.000 0.000 0.280 200 T C -0.527 174.070 174.700 -0.172 0.000 0.990 200 T CA -0.208 61.836 62.100 -0.093 0.000 0.960 200 T CB 0.985 69.851 68.868 -0.005 0.000 0.939 200 T HN 0.628 nan 8.240 nan 0.000 0.439 201 L N 3.406 124.418 121.223 -0.352 0.000 2.287 201 L HA 0.608 4.948 4.340 -0.000 0.000 0.287 201 L C 0.201 176.942 176.870 -0.215 0.000 1.022 201 L CA -0.836 53.791 54.840 -0.356 0.000 0.814 201 L CB 1.291 42.965 42.059 -0.641 0.000 1.217 201 L HN 0.376 nan 8.230 nan 0.000 0.420 202 R N 2.698 123.159 120.500 -0.066 0.000 2.310 202 R HA 0.369 4.709 4.340 -0.000 0.000 0.324 202 R C -1.070 175.382 176.300 0.253 0.000 0.955 202 R CA -0.245 55.859 56.100 0.007 0.000 0.830 202 R CB 1.229 31.390 30.300 -0.233 0.000 1.154 202 R HN 0.668 nan 8.270 nan 0.000 0.458 203 c N 7.040 125.864 118.600 0.373 0.000 2.265 203 c HA 0.534 5.104 4.570 -0.000 0.000 0.332 203 c C -0.949 173.181 174.090 0.066 0.000 1.248 203 c CA -0.650 55.794 56.329 0.191 0.000 1.727 203 c CB -0.886 41.574 42.510 -0.083 0.000 2.348 203 c HN 0.864 nan 8.230 nan 0.000 0.519 204 W N 4.275 125.489 121.300 -0.143 0.000 2.496 204 W HA 0.609 5.269 4.660 -0.000 0.000 0.327 204 W C 0.029 176.533 176.519 -0.025 0.000 1.086 204 W CA -0.416 56.874 57.345 -0.092 0.000 1.222 204 W CB 1.285 30.497 29.460 -0.413 0.000 1.304 204 W HN 0.877 nan 8.180 nan 0.000 0.547 205 A N 4.438 127.477 122.820 0.364 0.000 2.319 205 A HA 0.879 5.199 4.320 -0.000 0.000 0.310 205 A C -1.338 176.582 177.584 0.560 0.000 1.152 205 A CA -0.557 51.706 52.037 0.378 0.000 0.783 205 A CB 0.525 19.689 19.000 0.272 0.000 1.184 205 A HN 0.688 nan 8.150 nan 0.000 0.474 206 L N 1.115 122.615 121.223 0.462 0.000 2.327 206 L HA 0.730 5.070 4.340 -0.000 0.000 0.258 206 L C 1.267 178.267 176.870 0.216 0.000 1.024 206 L CA -0.389 54.645 54.840 0.324 0.000 0.825 206 L CB 1.962 44.194 42.059 0.289 0.000 1.386 206 L HN 1.179 nan 8.230 nan 0.000 0.417 207 G N 1.190 110.011 108.800 0.036 0.000 2.296 207 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.282 207 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.282 207 G C -0.196 174.750 174.900 0.077 0.000 1.014 207 G CA 0.893 45.998 45.100 0.010 0.000 0.812 207 G HN 0.514 nan 8.290 nan 0.000 0.508 208 F N -1.672 118.368 119.950 0.149 0.000 2.408 208 F HA 0.869 5.396 4.527 -0.000 0.000 0.325 208 F C -0.181 175.851 175.800 0.386 0.000 1.082 208 F CA -2.837 55.234 58.000 0.118 0.000 1.032 208 F CB 1.062 40.012 39.000 -0.084 0.000 1.259 208 F HN 0.208 nan 8.300 nan 0.000 0.503 209 Y N 1.120 121.737 120.300 0.529 0.000 2.474 209 Y HA 0.467 5.017 4.550 -0.000 0.000 0.326 209 Y C -3.084 173.109 175.900 0.488 0.000 1.160 209 Y CA -2.472 55.941 58.100 0.521 0.000 1.056 209 Y CB 1.949 40.609 38.460 0.333 0.000 1.330 209 Y HN 0.443 nan 8.280 nan 0.000 0.447 210 P HA 0.225 nan 4.420 nan 0.000 0.275 210 P C -0.124 177.085 177.300 -0.153 0.000 1.270 210 P CA 0.885 63.449 63.100 -0.893 0.000 0.791 210 P CB 0.710 31.986 31.700 -0.705 0.000 1.089 211 A N -0.536 121.993 122.820 -0.485 0.000 2.067 211 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 211 A C 0.605 178.108 177.584 -0.136 0.000 1.158 211 A CA 1.153 52.852 52.037 -0.564 0.000 0.661 211 A CB -1.153 17.030 19.000 -1.363 0.000 0.801 211 A HN 0.488 nan 8.150 nan 0.000 0.452 212 D N -0.474 119.779 120.400 -0.245 0.000 2.455 212 D HA 0.387 5.027 4.640 -0.000 0.000 0.241 212 D C -0.353 175.766 176.300 -0.301 0.000 1.138 212 D CA 0.927 54.777 54.000 -0.250 0.000 0.877 212 D CB 1.112 41.742 40.800 -0.283 0.000 1.187 212 D HN 0.381 nan 8.370 nan 0.000 0.451 213 I N 0.007 120.437 120.570 -0.234 0.000 2.768 213 I HA 0.074 4.244 4.170 -0.000 0.000 0.298 213 I C -1.576 174.456 176.117 -0.142 0.000 1.672 213 I CA -0.252 60.902 61.300 -0.244 0.000 0.962 213 I CB 2.251 39.971 38.000 -0.467 0.000 1.409 213 I HN 0.223 nan 8.210 nan 0.000 0.549 214 T N 5.862 120.374 114.554 -0.070 0.000 2.916 214 T HA 0.693 5.043 4.350 -0.000 0.000 0.298 214 T C -1.315 173.429 174.700 0.073 0.000 1.031 214 T CA -0.463 61.630 62.100 -0.012 0.000 0.993 214 T CB 1.786 70.626 68.868 -0.047 0.000 1.045 214 T HN 0.244 nan 8.240 nan 0.000 0.454 215 L N 3.012 124.253 121.223 0.031 0.000 2.365 215 L HA 0.829 5.169 4.340 -0.000 0.000 0.273 215 L C 0.323 177.214 176.870 0.034 0.000 1.000 215 L CA -0.387 54.458 54.840 0.008 0.000 0.819 215 L CB 2.194 44.232 42.059 -0.035 0.000 1.284 215 L HN 0.927 nan 8.230 nan 0.000 0.418 216 T N -2.260 112.294 114.554 -0.001 0.000 2.900 216 T HA 0.633 4.983 4.350 -0.000 0.000 0.303 216 T C -1.525 173.147 174.700 -0.047 0.000 1.142 216 T CA -0.678 61.456 62.100 0.058 0.000 1.007 216 T CB 1.044 69.998 68.868 0.142 0.000 1.156 216 T HN 0.352 nan 8.240 nan 0.000 0.490 217 W N 1.446 122.805 121.300 0.099 0.000 2.471 217 W HA 0.551 5.211 4.660 -0.000 0.000 0.318 217 W C -0.040 176.551 176.519 0.121 0.000 1.034 217 W CA -0.560 56.855 57.345 0.116 0.000 1.224 217 W CB 1.953 31.490 29.460 0.128 0.000 1.335 217 W HN 0.675 nan 8.180 nan 0.000 0.452 218 Q N 2.811 122.820 119.800 0.349 0.000 2.274 218 Q HA 0.492 4.832 4.340 -0.000 0.000 0.260 218 Q C -1.076 175.022 176.000 0.164 0.000 0.974 218 Q CA -1.328 54.600 55.803 0.208 0.000 0.876 218 Q CB 2.437 31.242 28.738 0.113 0.000 1.297 218 Q HN 0.289 nan 8.270 nan 0.000 0.446 219 L N 4.227 125.469 121.223 0.031 0.000 2.287 219 L HA 0.228 4.568 4.340 -0.000 0.000 0.280 219 L C -0.552 176.226 176.870 -0.153 0.000 1.055 219 L CA -0.175 54.537 54.840 -0.213 0.000 0.863 219 L CB -0.315 41.618 42.059 -0.210 0.000 1.245 219 L HN 0.770 nan 8.230 nan 0.000 0.432 220 N N 2.775 121.388 118.700 -0.145 0.000 2.693 220 N HA -0.153 4.587 4.740 -0.000 0.000 0.250 220 N C 0.375 175.861 175.510 -0.040 0.000 1.033 220 N CA 1.364 54.366 53.050 -0.080 0.000 0.747 220 N CB -1.316 37.111 38.487 -0.100 0.000 0.964 220 N HN 0.978 nan 8.380 nan 0.000 0.540 221 G N -1.077 107.713 108.800 -0.017 0.000 2.070 221 G HA2 0.055 4.015 3.960 -0.000 0.000 0.076 221 G HA3 0.055 4.015 3.960 -0.000 0.000 0.076 221 G C -1.148 173.763 174.900 0.018 0.000 0.735 221 G CA -0.061 45.039 45.100 -0.001 0.000 1.158 221 G HN 0.662 nan 8.290 nan 0.000 0.393 222 E N 2.470 122.681 120.200 0.019 0.000 2.374 222 E HA 0.372 4.722 4.350 -0.000 0.000 0.260 222 E C 0.060 176.694 176.600 0.056 0.000 1.101 222 E CA -0.186 56.233 56.400 0.033 0.000 0.907 222 E CB 0.757 30.472 29.700 0.025 0.000 1.014 222 E HN 0.640 nan 8.360 nan 0.000 0.427 223 E N -0.196 120.045 120.200 0.068 0.000 2.563 223 E HA 0.159 4.509 4.350 -0.000 0.000 0.260 223 E C -0.380 176.288 176.600 0.112 0.000 1.391 223 E CA -0.339 56.121 56.400 0.100 0.000 1.079 223 E CB 0.266 30.017 29.700 0.085 0.000 0.984 223 E HN 0.232 nan 8.360 nan 0.000 0.563 224 L N 0.741 122.054 121.223 0.150 0.000 2.534 224 L HA 0.158 4.498 4.340 -0.000 0.000 0.259 224 L C -0.161 176.790 176.870 0.136 0.000 1.108 224 L CA 0.138 55.068 54.840 0.150 0.000 0.905 224 L CB 1.206 43.393 42.059 0.213 0.000 1.138 224 L HN 0.369 nan 8.230 nan 0.000 0.475 225 T N 1.042 115.651 114.554 0.092 0.000 3.380 225 T HA 0.030 4.380 4.350 -0.000 0.000 0.250 225 T C 0.763 175.501 174.700 0.064 0.000 1.082 225 T CA 0.178 62.323 62.100 0.075 0.000 0.968 225 T CB -0.404 68.493 68.868 0.049 0.000 1.027 225 T HN 0.435 nan 8.240 nan 0.000 0.575 226 Q N 2.546 122.390 119.800 0.073 0.000 2.465 226 Q HA -0.036 4.304 4.340 -0.000 0.000 0.237 226 Q C -0.150 175.876 176.000 0.044 0.000 1.288 226 Q CA 0.348 56.184 55.803 0.055 0.000 0.888 226 Q CB -0.868 27.908 28.738 0.065 0.000 1.570 226 Q HN 0.405 nan 8.270 nan 0.000 0.532 227 D N 2.438 122.861 120.400 0.037 0.000 2.733 227 D HA -0.248 4.392 4.640 -0.000 0.000 0.228 227 D C 0.029 176.352 176.300 0.039 0.000 1.182 227 D CA 0.655 54.674 54.000 0.032 0.000 0.620 227 D CB -0.486 40.328 40.800 0.022 0.000 1.027 227 D HN 0.624 nan 8.370 nan 0.000 0.415 228 M N 0.802 120.437 119.600 0.059 0.000 2.246 228 M HA 0.032 4.512 4.480 -0.000 0.000 0.350 228 M C 0.210 176.569 176.300 0.097 0.000 1.406 228 M CA 0.337 55.688 55.300 0.086 0.000 1.089 228 M CB 0.602 33.293 32.600 0.152 0.000 1.782 228 M HN 0.136 nan 8.290 nan 0.000 0.457 229 E N 4.763 125.040 120.200 0.128 0.000 2.277 229 E HA 0.546 4.896 4.350 -0.000 0.000 0.274 229 E C -1.379 175.332 176.600 0.185 0.000 1.022 229 E CA -0.738 55.756 56.400 0.156 0.000 0.853 229 E CB 0.949 30.781 29.700 0.221 0.000 1.086 229 E HN 0.618 nan 8.360 nan 0.000 0.397 230 L N 1.195 122.386 121.223 -0.053 0.000 2.656 230 L HA 0.697 5.037 4.340 -0.000 0.000 0.252 230 L C -1.025 175.431 176.870 -0.689 0.000 1.129 230 L CA -1.087 53.521 54.840 -0.387 0.000 0.962 230 L CB 0.454 42.405 42.059 -0.179 0.000 1.565 230 L HN 0.276 nan 8.230 nan 0.000 0.389 231 V N -3.529 115.901 119.914 -0.808 0.000 3.049 231 V HA 0.649 4.769 4.120 -0.000 0.000 0.309 231 V C -0.358 175.524 176.094 -0.353 0.000 1.148 231 V CA -0.580 61.346 62.300 -0.623 0.000 0.990 231 V CB 1.702 32.998 31.823 -0.880 0.000 1.039 231 V HN 1.066 nan 8.190 nan 0.000 0.430 232 E N 1.259 121.334 120.200 -0.208 0.000 2.415 232 E HA 0.169 4.519 4.350 -0.000 0.000 0.262 232 E C -0.201 176.355 176.600 -0.072 0.000 1.038 232 E CA -0.135 56.200 56.400 -0.109 0.000 0.921 232 E CB 0.823 30.487 29.700 -0.059 0.000 0.950 232 E HN 0.883 nan 8.360 nan 0.000 0.438 233 T N 4.398 118.948 114.554 -0.006 0.000 2.902 233 T HA 0.113 4.463 4.350 -0.000 0.000 0.301 233 T C -0.254 174.535 174.700 0.149 0.000 1.012 233 T CA 0.116 62.278 62.100 0.103 0.000 1.151 233 T CB 0.160 69.108 68.868 0.133 0.000 0.946 233 T HN 0.370 nan 8.240 nan 0.000 0.542 234 R N 3.603 124.225 120.500 0.204 0.000 2.807 234 R HA 0.634 4.974 4.340 -0.000 0.000 0.276 234 R C -3.039 173.403 176.300 0.237 0.000 0.979 234 R CA -2.419 53.807 56.100 0.209 0.000 0.928 234 R CB 0.561 30.926 30.300 0.109 0.000 1.191 234 R HN 0.272 nan 8.270 nan 0.000 0.471 235 P HA 0.092 nan 4.420 nan 0.000 0.285 235 P C -0.343 176.848 177.300 -0.182 0.000 1.259 235 P CA -0.350 62.588 63.100 -0.270 0.000 0.794 235 P CB 1.734 33.293 31.700 -0.235 0.000 0.940 236 A N 3.105 125.772 122.820 -0.254 0.000 2.119 236 A HA 0.276 4.596 4.320 -0.000 0.000 0.216 236 A C 1.671 179.185 177.584 -0.117 0.000 1.152 236 A CA 1.308 53.269 52.037 -0.126 0.000 0.708 236 A CB -1.257 17.669 19.000 -0.122 0.000 0.805 236 A HN 0.702 nan 8.150 nan 0.000 0.460 237 G N 0.020 108.714 108.800 -0.176 0.000 2.194 237 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.236 237 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.236 237 G C 0.336 175.160 174.900 -0.126 0.000 0.987 237 G CA 0.799 45.824 45.100 -0.126 0.000 0.635 237 G HN 0.849 nan 8.290 nan 0.000 0.520 238 D N -0.325 119.984 120.400 -0.151 0.000 2.424 238 D HA 0.451 5.091 4.640 -0.000 0.000 0.220 238 D C 1.679 177.883 176.300 -0.160 0.000 1.150 238 D CA 0.601 54.526 54.000 -0.125 0.000 0.831 238 D CB -0.246 40.496 40.800 -0.096 0.000 0.981 238 D HN 1.548 nan 8.370 nan 0.000 0.500 239 G N -0.027 108.634 108.800 -0.232 0.000 2.232 239 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.226 239 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.226 239 G C 0.529 175.230 174.900 -0.330 0.000 0.996 239 G CA 0.338 45.279 45.100 -0.265 0.000 0.626 239 G HN 0.830 nan 8.290 nan 0.000 0.509 240 T N -1.270 113.084 114.554 -0.334 0.000 2.923 240 T HA 0.806 5.156 4.350 -0.000 0.000 0.281 240 T C -0.221 174.087 174.700 -0.652 0.000 0.995 240 T CA -0.726 61.209 62.100 -0.275 0.000 0.985 240 T CB 2.105 70.890 68.868 -0.138 0.000 1.114 240 T HN 0.438 nan 8.240 nan 0.000 0.548 241 F N -0.131 119.542 119.950 -0.461 0.000 2.598 241 F HA 0.605 5.132 4.527 -0.000 0.000 0.327 241 F C 0.441 175.698 175.800 -0.904 0.000 1.057 241 F CA -0.943 56.709 58.000 -0.580 0.000 0.957 241 F CB 2.296 41.018 39.000 -0.462 0.000 1.278 241 F HN 0.621 nan 8.300 nan 0.000 0.484 242 Q N 0.861 120.575 119.800 -0.144 0.000 2.496 242 Q HA 0.751 5.091 4.340 -0.000 0.000 0.286 242 Q C -1.403 174.782 176.000 0.309 0.000 1.103 242 Q CA -1.388 54.483 55.803 0.113 0.000 0.813 242 Q CB 3.640 32.515 28.738 0.228 0.000 1.444 242 Q HN 0.565 nan 8.270 nan 0.000 0.443 243 K N 0.761 121.379 120.400 0.362 0.000 2.675 243 K HA 0.364 4.684 4.320 -0.000 0.000 0.280 243 K C -2.177 174.481 176.600 0.097 0.000 0.993 243 K CA -0.581 55.793 56.287 0.145 0.000 0.863 243 K CB 1.649 34.283 32.500 0.223 0.000 1.438 243 K HN 0.817 nan 8.250 nan 0.000 0.389 244 W N 1.109 122.300 121.300 -0.182 0.000 3.213 244 W HA 0.810 5.470 4.660 -0.000 0.000 0.318 244 W C -2.014 174.392 176.519 -0.188 0.000 1.248 244 W CA -0.974 56.165 57.345 -0.344 0.000 1.187 244 W CB 1.323 30.191 29.460 -0.987 0.000 1.403 244 W HN 0.719 nan 8.180 nan 0.000 0.556 245 A N 2.092 125.174 122.820 0.437 0.000 2.449 245 A HA 0.820 5.140 4.320 -0.000 0.000 0.302 245 A C -0.737 177.248 177.584 0.668 0.000 1.048 245 A CA -0.390 51.937 52.037 0.483 0.000 0.708 245 A CB 1.791 20.970 19.000 0.299 0.000 1.274 245 A HN 1.041 nan 8.150 nan 0.000 0.410 246 S N -0.139 115.869 115.700 0.514 0.000 2.627 246 S HA 0.900 5.370 4.470 -0.000 0.000 0.283 246 S C -0.628 173.893 174.600 -0.131 0.000 1.127 246 S CA -0.120 58.179 58.200 0.164 0.000 0.863 246 S CB 1.334 64.547 63.200 0.022 0.000 1.121 246 S HN 2.135 nan 8.310 nan 0.000 0.479 247 V N -1.429 118.193 119.914 -0.488 0.000 3.087 247 V HA 0.826 4.946 4.120 -0.000 0.000 0.306 247 V C -0.263 175.568 176.094 -0.438 0.000 1.187 247 V CA -0.948 61.072 62.300 -0.467 0.000 0.999 247 V CB 1.106 32.524 31.823 -0.675 0.000 1.049 247 V HN 1.408 nan 8.190 nan 0.000 0.431 248 V N 0.595 120.334 119.914 -0.293 0.000 2.455 248 V HA 0.804 4.924 4.120 -0.000 0.000 0.273 248 V C -0.088 175.802 176.094 -0.341 0.000 1.045 248 V CA -0.224 61.931 62.300 -0.242 0.000 0.976 248 V CB 0.630 32.379 31.823 -0.124 0.000 0.993 248 V HN 0.799 nan 8.190 nan 0.000 0.475 249 V N 6.948 126.635 119.914 -0.379 0.000 2.638 249 V HA 0.486 4.606 4.120 -0.000 0.000 0.306 249 V C -2.318 173.653 176.094 -0.206 0.000 1.052 249 V CA -1.781 60.248 62.300 -0.453 0.000 0.885 249 V CB 2.650 33.993 31.823 -0.800 0.000 0.999 249 V HN 0.824 nan 8.190 nan 0.000 0.424 250 P HA 0.089 nan 4.420 nan 0.000 0.270 250 P C 0.101 177.389 177.300 -0.020 0.000 1.242 250 P CA 0.013 63.096 63.100 -0.028 0.000 0.768 250 P CB 0.758 32.466 31.700 0.014 0.000 0.820 251 L N 3.579 124.799 121.223 -0.005 0.000 2.667 251 L HA -0.111 4.229 4.340 -0.000 0.000 0.296 251 L C 1.627 178.499 176.870 0.003 0.000 1.252 251 L CA 1.860 56.712 54.840 0.021 0.000 0.891 251 L CB -0.470 41.609 42.059 0.034 0.000 1.141 251 L HN 0.837 nan 8.230 nan 0.000 0.501 252 G N 2.906 111.700 108.800 -0.010 0.000 2.550 252 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.233 252 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.233 252 G C 0.741 175.634 174.900 -0.012 0.000 1.170 252 G CA 0.275 45.358 45.100 -0.029 0.000 0.693 252 G HN 0.583 nan 8.290 nan 0.000 0.512 253 K N 2.949 123.362 120.400 0.021 0.000 2.968 253 K HA 0.179 4.499 4.320 -0.000 0.000 0.249 253 K C 1.423 178.122 176.600 0.166 0.000 1.062 253 K CA 0.848 57.181 56.287 0.077 0.000 1.215 253 K CB -0.272 32.286 32.500 0.096 0.000 1.097 253 K HN 0.889 nan 8.250 nan 0.000 0.462 254 E N -0.367 119.887 120.200 0.090 0.000 4.138 254 E HA 0.073 4.423 4.350 -0.000 0.000 0.369 254 E C 0.202 176.918 176.600 0.193 0.000 0.995 254 E CA -0.565 55.923 56.400 0.147 0.000 2.264 254 E CB 0.192 29.859 29.700 -0.056 0.000 1.876 254 E HN -0.149 nan 8.360 nan 0.000 0.697 255 Q N -0.155 119.763 119.800 0.198 0.000 2.306 255 Q HA -0.268 4.072 4.340 -0.000 0.000 0.179 255 Q C 1.098 177.201 176.000 0.170 0.000 2.892 255 Q CA 2.377 58.288 55.803 0.180 0.000 0.250 255 Q CB -2.176 26.622 28.738 0.100 0.000 0.245 255 Q HN 0.906 nan 8.270 nan 0.000 0.415 256 N N 0.098 118.870 118.700 0.120 0.000 2.485 256 N HA -0.047 4.693 4.740 -0.000 0.000 0.199 256 N C -0.446 175.021 175.510 -0.072 0.000 1.236 256 N CA 0.342 53.393 53.050 0.002 0.000 0.852 256 N CB -0.103 38.335 38.487 -0.082 0.000 1.018 256 N HN 0.349 nan 8.380 nan 0.000 0.457 257 Y N 1.135 121.520 120.300 0.142 0.000 2.345 257 Y HA 0.269 4.819 4.550 -0.000 0.000 0.331 257 Y C 0.524 176.661 175.900 0.394 0.000 0.959 257 Y CA -0.792 57.455 58.100 0.245 0.000 1.204 257 Y CB 1.528 40.079 38.460 0.152 0.000 1.135 257 Y HN -0.020 nan 8.280 nan 0.000 0.477 258 T N -0.297 114.517 114.554 0.433 0.000 2.912 258 T HA 0.532 4.882 4.350 -0.000 0.000 0.288 258 T C -0.673 173.988 174.700 -0.065 0.000 1.030 258 T CA -0.821 61.397 62.100 0.197 0.000 1.020 258 T CB 1.482 70.392 68.868 0.069 0.000 1.056 258 T HN 0.669 nan 8.240 nan 0.000 0.480 259 c N 3.024 121.355 118.600 -0.448 0.000 2.376 259 c HA 0.796 5.366 4.570 -0.000 0.000 0.335 259 c C -0.390 173.443 174.090 -0.428 0.000 1.229 259 c CA -0.664 55.182 56.329 -0.806 0.000 1.867 259 c CB 0.213 42.015 42.510 -1.180 0.000 2.319 259 c HN 0.931 nan 8.230 nan 0.000 0.515 260 R N 4.218 124.494 120.500 -0.374 0.000 2.494 260 R HA 0.641 4.981 4.340 -0.000 0.000 0.305 260 R C -1.497 174.572 176.300 -0.385 0.000 0.959 260 R CA -0.502 55.373 56.100 -0.376 0.000 0.864 260 R CB 1.778 31.905 30.300 -0.289 0.000 1.159 260 R HN 0.604 nan 8.270 nan 0.000 0.446 261 V N 4.902 124.536 119.914 -0.467 0.000 2.349 261 V HA 0.343 4.463 4.120 -0.000 0.000 0.284 261 V C -1.092 174.802 176.094 -0.333 0.000 1.014 261 V CA -0.893 61.232 62.300 -0.292 0.000 0.826 261 V CB 0.817 32.524 31.823 -0.193 0.000 1.009 261 V HN 0.543 nan 8.190 nan 0.000 0.431 262 Y N 3.673 123.921 120.300 -0.085 0.000 2.342 262 Y HA 0.566 5.116 4.550 -0.000 0.000 0.334 262 Y C 0.918 176.792 175.900 -0.043 0.000 1.067 262 Y CA -0.485 57.579 58.100 -0.061 0.000 1.128 262 Y CB 1.272 39.688 38.460 -0.074 0.000 1.200 262 Y HN 0.694 nan 8.280 nan 0.000 0.464 263 H N 1.102 120.169 119.070 -0.005 0.000 1.775 263 H HA 0.254 4.810 4.556 -0.000 0.000 0.164 263 H C -0.533 174.759 175.328 -0.060 0.000 0.968 263 H CA 1.075 57.072 56.048 -0.085 0.000 1.007 263 H CB 1.238 30.907 29.762 -0.154 0.000 0.967 263 H HN 0.802 nan 8.280 nan 0.000 0.327 264 E N -1.413 118.868 120.200 0.134 0.000 5.961 264 E HA 0.052 4.402 4.350 -0.000 0.000 0.549 264 E C -0.026 176.714 176.600 0.234 0.000 1.277 264 E CA 0.609 57.046 56.400 0.062 0.000 3.012 264 E CB -0.905 28.697 29.700 -0.162 0.000 0.791 264 E HN 0.601 nan 8.360 nan 0.000 0.266 265 G N 0.939 109.817 108.800 0.129 0.000 2.291 265 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.287 265 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.287 265 G C -0.142 174.820 174.900 0.104 0.000 0.998 265 G CA 1.045 46.218 45.100 0.123 0.000 0.728 265 G HN 0.489 nan 8.290 nan 0.000 0.519 266 L N -0.024 121.260 121.223 0.102 0.000 2.318 266 L HA 0.607 4.947 4.340 -0.000 0.000 0.277 266 L C -0.462 176.429 176.870 0.036 0.000 1.008 266 L CA -2.084 52.790 54.840 0.056 0.000 0.846 266 L CB 1.482 43.577 42.059 0.061 0.000 1.220 266 L HN -0.120 nan 8.230 nan 0.000 0.423 267 P HA -0.208 nan 4.420 nan 0.000 0.221 267 P C -0.814 176.492 177.300 0.010 0.000 1.160 267 P CA 1.663 64.772 63.100 0.014 0.000 0.933 267 P CB 0.268 31.972 31.700 0.007 0.000 0.793 268 E N -3.111 117.086 120.200 -0.005 0.000 2.446 268 E HA 0.445 4.795 4.350 -0.000 0.000 0.276 268 E C -2.827 173.740 176.600 -0.055 0.000 0.969 268 E CA -2.524 53.867 56.400 -0.015 0.000 0.800 268 E CB 0.551 30.238 29.700 -0.022 0.000 1.341 268 E HN -0.153 nan 8.360 nan 0.000 0.460 269 P HA 0.017 nan 4.420 nan 0.000 0.267 269 P C -0.796 176.354 177.300 -0.251 0.000 1.200 269 P CA 0.176 63.110 63.100 -0.277 0.000 0.772 269 P CB 0.421 31.807 31.700 -0.524 0.000 0.855 270 L N 2.022 123.084 121.223 -0.269 0.000 2.399 270 L HA 0.402 4.742 4.340 -0.000 0.000 0.266 270 L C 0.495 177.228 176.870 -0.228 0.000 1.114 270 L CA 0.089 54.813 54.840 -0.193 0.000 0.804 270 L CB 0.682 42.651 42.059 -0.150 0.000 1.146 270 L HN 0.324 nan 8.230 nan 0.000 0.451 271 T N 3.468 117.929 114.554 -0.155 0.000 2.881 271 T HA 0.696 5.046 4.350 -0.000 0.000 0.290 271 T C -0.458 174.181 174.700 -0.102 0.000 1.000 271 T CA -0.498 61.516 62.100 -0.143 0.000 0.978 271 T CB 1.557 70.366 68.868 -0.099 0.000 0.997 271 T HN 0.282 nan 8.240 nan 0.000 0.443 272 L N 2.745 123.897 121.223 -0.119 0.000 2.359 272 L HA 0.809 5.149 4.340 -0.000 0.000 0.256 272 L C -0.280 176.587 176.870 -0.004 0.000 1.026 272 L CA -1.283 53.518 54.840 -0.066 0.000 0.828 272 L CB 2.147 44.152 42.059 -0.089 0.000 1.406 272 L HN 0.568 nan 8.230 nan 0.000 0.413 273 R N -0.306 120.243 120.500 0.081 0.000 3.145 273 R HA 0.365 4.705 4.340 -0.000 0.000 0.253 273 R C -1.184 175.262 176.300 0.244 0.000 1.289 273 R CA -0.799 55.425 56.100 0.206 0.000 1.030 273 R CB 0.097 30.516 30.300 0.199 0.000 1.387 273 R HN 0.604 nan 8.270 nan 0.000 0.466 274 W N 0.000 121.372 121.300 0.121 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 274 W CA 0.000 57.402 57.345 0.095 0.000 1.226 274 W CB 0.000 29.493 29.460 0.055 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535