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 3l2y_1_I DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 1 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 2 T N 0.693 115.258 114.554 0.019 0.000 2.867 2 T HA 0.370 4.720 4.350 0.000 0.000 0.282 2 T C -0.543 174.125 174.700 -0.053 0.000 1.000 2 T CA -0.632 61.475 62.100 0.012 0.000 1.042 2 T CB 1.047 69.984 68.868 0.115 0.000 0.973 2 T HN 0.324 nan 8.240 nan 0.000 0.465 3 D N 3.088 123.446 120.400 -0.069 0.000 2.393 3 D HA 0.121 4.761 4.640 0.000 0.000 0.232 3 D C 0.648 176.839 176.300 -0.182 0.000 1.192 3 D CA -0.456 53.481 54.000 -0.104 0.000 0.882 3 D CB 0.592 41.359 40.800 -0.055 0.000 1.038 3 D HN 0.252 nan 8.370 nan 0.000 0.499 4 M N 1.472 120.838 119.600 -0.390 0.000 2.563 4 M HA 0.042 4.522 4.480 0.000 0.000 0.231 4 M C 0.592 176.776 176.300 -0.192 0.000 1.136 4 M CA -0.022 54.927 55.300 -0.585 0.000 1.026 4 M CB -0.966 30.675 32.600 -1.599 0.000 1.597 4 M HN 0.141 nan 8.290 nan 0.000 0.495 5 S N 1.755 117.445 115.700 -0.016 0.000 2.702 5 S HA -0.047 4.423 4.470 0.000 0.000 0.314 5 S C 1.257 175.937 174.600 0.134 0.000 1.244 5 S CA 0.572 58.866 58.200 0.157 0.000 1.058 5 S CB 0.109 63.354 63.200 0.076 0.000 0.783 5 S HN 0.525 nan 8.310 nan 0.000 0.503 6 R N 0.980 121.598 120.500 0.197 0.000 3.954 6 R HA -0.156 4.184 4.340 0.000 0.000 0.422 6 R C -0.994 175.324 176.300 0.031 0.000 1.091 6 R CA 1.710 57.859 56.100 0.082 0.000 1.168 6 R CB -2.017 28.299 30.300 0.027 0.000 1.752 6 R HN 0.703 nan 8.270 nan 0.000 0.547 7 K N -0.729 119.744 120.400 0.121 0.000 2.340 7 K HA 0.865 5.185 4.320 0.000 0.000 0.244 7 K C -0.864 175.823 176.600 0.144 0.000 0.973 7 K CA -0.464 55.840 56.287 0.029 0.000 0.828 7 K CB 2.157 34.614 32.500 -0.072 0.000 1.226 7 K HN 0.174 nan 8.250 nan 0.000 0.437 8 A N 1.188 124.002 122.820 -0.010 0.000 2.515 8 A HA 0.726 5.046 4.320 0.000 0.000 0.296 8 A C -1.603 175.958 177.584 -0.038 0.000 1.094 8 A CA -0.695 51.387 52.037 0.075 0.000 0.718 8 A CB 0.618 19.624 19.000 0.010 0.000 1.307 8 A HN 0.484 nan 8.150 nan 0.000 0.408 9 F N 0.586 120.699 119.950 0.272 0.000 2.394 9 F HA 0.526 5.054 4.527 0.000 0.000 0.340 9 F C 0.288 176.094 175.800 0.009 0.000 1.105 9 F CA -0.484 57.550 58.000 0.056 0.000 1.124 9 F CB 1.796 40.831 39.000 0.058 0.000 1.145 9 F HN 0.216 nan 8.300 nan 0.000 0.505 10 V N 4.449 124.381 119.914 0.030 0.000 2.448 10 V HA 0.356 4.476 4.120 0.000 0.000 0.295 10 V C -0.771 175.215 176.094 -0.179 0.000 1.025 10 V CA -0.893 61.441 62.300 0.057 0.000 0.859 10 V CB 1.304 33.211 31.823 0.141 0.000 0.988 10 V HN 0.471 nan 8.190 nan 0.000 0.431 11 F N 5.681 125.740 119.950 0.181 0.000 2.310 11 F HA 0.409 4.936 4.527 0.000 0.000 0.365 11 F C -1.692 174.172 175.800 0.108 0.000 1.080 11 F CA -2.047 56.026 58.000 0.123 0.000 1.187 11 F CB 1.335 40.378 39.000 0.073 0.000 1.465 11 F HN 0.372 nan 8.300 nan 0.000 0.496 12 P HA -0.113 nan 4.420 nan 0.000 0.218 12 P C -0.478 176.894 177.300 0.121 0.000 1.149 12 P CA 1.357 64.554 63.100 0.162 0.000 0.817 12 P CB 0.196 31.999 31.700 0.171 0.000 0.785 13 K N -1.263 119.220 120.400 0.139 0.000 2.482 13 K HA 0.409 4.729 4.320 0.000 0.000 0.257 13 K C -0.722 175.935 176.600 0.095 0.000 0.969 13 K CA -1.096 55.248 56.287 0.095 0.000 0.842 13 K CB 1.528 34.075 32.500 0.077 0.000 1.359 13 K HN -0.275 nan 8.250 nan 0.000 0.441 14 E N 1.403 121.641 120.200 0.064 0.000 2.465 14 E HA 0.030 4.380 4.350 0.000 0.000 0.260 14 E C -0.822 175.819 176.600 0.068 0.000 0.980 14 E CA 0.306 56.740 56.400 0.057 0.000 0.927 14 E CB 0.479 30.206 29.700 0.045 0.000 0.934 14 E HN 0.664 nan 8.360 nan 0.000 0.459 15 S N 2.681 118.422 115.700 0.069 0.000 2.688 15 S HA 0.255 4.725 4.470 0.000 0.000 0.275 15 S C -0.348 174.298 174.600 0.077 0.000 1.175 15 S CA -0.711 57.536 58.200 0.078 0.000 0.818 15 S CB 1.565 64.821 63.200 0.093 0.000 1.157 15 S HN 0.514 nan 8.310 nan 0.000 0.482 16 D N -0.988 119.474 120.400 0.102 0.000 2.474 16 D HA 0.328 4.968 4.640 0.000 0.000 0.213 16 D C 0.832 177.257 176.300 0.209 0.000 1.120 16 D CA 0.594 54.679 54.000 0.141 0.000 0.836 16 D CB 0.723 41.601 40.800 0.129 0.000 1.019 16 D HN 0.593 nan 8.370 nan 0.000 0.507 17 T N -1.697 112.961 114.554 0.173 0.000 3.009 17 T HA 0.208 4.558 4.350 0.000 0.000 0.267 17 T C 0.310 175.141 174.700 0.218 0.000 0.942 17 T CA -0.232 62.008 62.100 0.234 0.000 0.883 17 T CB 0.753 69.713 68.868 0.154 0.000 1.192 17 T HN -0.161 nan 8.240 nan 0.000 0.524 18 S N 2.669 118.460 115.700 0.151 0.000 2.480 18 S HA 0.714 5.184 4.470 0.000 0.000 0.286 18 S C -0.909 173.831 174.600 0.233 0.000 1.180 18 S CA -0.751 57.528 58.200 0.132 0.000 1.075 18 S CB 0.356 63.657 63.200 0.168 0.000 0.996 18 S HN 0.576 nan 8.310 nan 0.000 0.487 19 Y N -0.793 119.535 120.300 0.046 0.000 2.732 19 Y HA 0.679 5.230 4.550 0.000 0.000 0.342 19 Y C -1.934 173.957 175.900 -0.014 0.000 1.203 19 Y CA -1.412 56.696 58.100 0.013 0.000 1.092 19 Y CB 0.439 38.695 38.460 -0.340 0.000 1.345 19 Y HN 0.297 nan 8.280 nan 0.000 0.458 20 V N 1.747 121.729 119.914 0.114 0.000 2.604 20 V HA 0.647 4.767 4.120 0.000 0.000 0.305 20 V C -0.605 175.553 176.094 0.106 0.000 1.043 20 V CA -0.656 61.585 62.300 -0.098 0.000 0.888 20 V CB 1.750 33.303 31.823 -0.449 0.000 0.995 20 V HN 0.817 nan 8.190 nan 0.000 0.429 21 S N 4.221 119.982 115.700 0.100 0.000 2.433 21 S HA 0.698 5.168 4.470 0.000 0.000 0.310 21 S C -0.907 173.764 174.600 0.118 0.000 1.097 21 S CA -0.490 57.785 58.200 0.125 0.000 1.103 21 S CB 0.535 63.823 63.200 0.148 0.000 0.992 21 S HN 0.439 nan 8.310 nan 0.000 0.469 22 L N 5.495 126.780 121.223 0.103 0.000 2.289 22 L HA 0.557 4.897 4.340 0.000 0.000 0.285 22 L C -0.033 176.894 176.870 0.096 0.000 1.049 22 L CA -0.141 54.793 54.840 0.157 0.000 0.804 22 L CB 1.325 43.507 42.059 0.205 0.000 1.195 22 L HN 0.531 nan 8.230 nan 0.000 0.428 23 K N 3.357 123.824 120.400 0.113 0.000 2.293 23 K HA 0.706 5.026 4.320 0.000 0.000 0.267 23 K C -0.632 176.022 176.600 0.090 0.000 1.010 23 K CA -0.374 55.958 56.287 0.074 0.000 0.875 23 K CB 1.785 34.321 32.500 0.059 0.000 1.106 23 K HN 0.593 nan 8.250 nan 0.000 0.450 24 A N 4.109 126.979 122.820 0.082 0.000 2.288 24 A HA 0.519 4.839 4.320 0.000 0.000 0.320 24 A C -1.945 175.693 177.584 0.090 0.000 1.217 24 A CA -1.354 50.745 52.037 0.104 0.000 0.840 24 A CB 0.552 19.634 19.000 0.137 0.000 1.179 24 A HN 0.369 nan 8.150 nan 0.000 0.504 25 P HA 0.115 nan 4.420 nan 0.000 0.259 25 P C -0.179 177.173 177.300 0.086 0.000 1.480 25 P CA -0.261 62.885 63.100 0.076 0.000 0.842 25 P CB -0.223 31.518 31.700 0.068 0.000 1.513 26 L N 0.346 121.631 121.223 0.103 0.000 2.456 26 L HA 0.109 4.449 4.340 0.000 0.000 0.272 26 L C 1.510 178.443 176.870 0.104 0.000 1.189 26 L CA 1.110 56.022 54.840 0.120 0.000 0.846 26 L CB 0.221 42.373 42.059 0.155 0.000 1.111 26 L HN -0.024 nan 8.230 nan 0.000 0.475 27 T N 2.569 117.186 114.554 0.104 0.000 3.272 27 T HA 0.179 4.530 4.350 0.000 0.000 0.247 27 T C 0.542 175.299 174.700 0.095 0.000 0.990 27 T CA -0.136 62.017 62.100 0.088 0.000 1.213 27 T CB 0.169 69.081 68.868 0.074 0.000 1.124 27 T HN 0.381 nan 8.240 nan 0.000 0.401 28 K N 2.922 123.385 120.400 0.104 0.000 2.436 28 K HA 0.284 4.604 4.320 0.000 0.000 0.275 28 K C -2.502 174.176 176.600 0.130 0.000 0.999 28 K CA -1.555 54.796 56.287 0.108 0.000 0.980 28 K CB 0.587 33.156 32.500 0.114 0.000 0.919 28 K HN 0.343 nan 8.250 nan 0.000 0.484 29 P HA 0.028 nan 4.420 nan 0.000 0.269 29 P C -0.500 176.911 177.300 0.185 0.000 1.215 29 P CA -0.397 62.787 63.100 0.140 0.000 0.780 29 P CB 0.394 32.153 31.700 0.098 0.000 0.898 30 L N 3.492 124.860 121.223 0.242 0.000 2.290 30 L HA 0.214 4.554 4.340 0.000 0.000 0.284 30 L C 1.391 178.517 176.870 0.426 0.000 1.078 30 L CA 0.641 55.681 54.840 0.334 0.000 0.815 30 L CB 0.336 42.625 42.059 0.383 0.000 1.162 30 L HN 0.339 nan 8.230 nan 0.000 0.435 31 K N 2.389 122.996 120.400 0.345 0.000 2.358 31 K HA 0.588 4.908 4.320 0.000 0.000 0.200 31 K C -0.276 176.370 176.600 0.076 0.000 1.030 31 K CA 0.049 56.489 56.287 0.255 0.000 1.097 31 K CB 0.857 33.433 32.500 0.126 0.000 0.862 31 K HN 0.672 nan 8.250 nan 0.000 0.534 32 A N 1.123 124.110 122.820 0.278 0.000 2.590 32 A HA 0.610 4.931 4.320 0.000 0.000 0.294 32 A C -1.713 176.132 177.584 0.435 0.000 1.046 32 A CA -0.908 51.221 52.037 0.154 0.000 0.684 32 A CB 0.769 19.781 19.000 0.020 0.000 1.279 32 A HN 0.178 nan 8.150 nan 0.000 0.415 33 F N -1.505 118.624 119.950 0.299 0.000 2.741 33 F HA 0.875 5.402 4.527 0.000 0.000 0.311 33 F C -0.758 175.107 175.800 0.108 0.000 1.149 33 F CA -0.627 57.498 58.000 0.208 0.000 0.930 33 F CB 1.250 40.388 39.000 0.230 0.000 1.312 33 F HN 0.520 nan 8.300 nan 0.000 0.450 34 T N 1.862 116.610 114.554 0.324 0.000 2.886 34 T HA 0.692 5.042 4.350 0.000 0.000 0.292 34 T C -1.491 173.409 174.700 0.334 0.000 1.012 34 T CA -0.695 61.490 62.100 0.142 0.000 0.982 34 T CB 1.945 70.648 68.868 -0.275 0.000 1.018 34 T HN 0.643 nan 8.240 nan 0.000 0.451 35 V N 2.102 122.104 119.914 0.148 0.000 2.531 35 V HA 0.540 4.661 4.120 0.000 0.000 0.301 35 V C -0.466 175.529 176.094 -0.165 0.000 1.034 35 V CA -0.695 61.581 62.300 -0.040 0.000 0.865 35 V CB 1.619 33.234 31.823 -0.347 0.000 0.995 35 V HN 1.076 nan 8.190 nan 0.000 0.424 36 c N 6.114 124.655 118.600 -0.099 0.000 2.561 36 c HA 0.980 5.550 4.570 0.000 0.000 0.319 36 c C -0.470 173.453 174.090 -0.277 0.000 1.198 36 c CA -0.698 55.482 56.329 -0.248 0.000 1.665 36 c CB 0.968 43.418 42.510 -0.100 0.000 2.258 36 c HN 0.885 nan 8.230 nan 0.000 0.493 37 L N 0.388 121.333 121.223 -0.464 0.000 2.869 37 L HA 0.627 4.967 4.340 0.000 0.000 0.265 37 L C -1.171 175.438 176.870 -0.434 0.000 1.011 37 L CA -0.564 54.082 54.840 -0.323 0.000 0.913 37 L CB 0.949 42.925 42.059 -0.139 0.000 1.490 37 L HN 0.681 nan 8.230 nan 0.000 0.410 38 H N 0.187 119.053 119.070 -0.340 0.000 2.492 38 H HA 0.871 5.427 4.556 0.000 0.000 0.345 38 H C -1.282 173.813 175.328 -0.388 0.000 1.136 38 H CA 0.036 55.716 56.048 -0.614 0.000 1.202 38 H CB 1.824 30.741 29.762 -1.408 0.000 1.524 38 H HN 0.707 nan 8.280 nan 0.000 0.506 39 F N 1.156 120.935 119.950 -0.285 0.000 2.685 39 F HA 0.546 5.073 4.527 0.000 0.000 0.315 39 F C -2.354 173.559 175.800 0.188 0.000 1.126 39 F CA -1.142 56.870 58.000 0.020 0.000 0.950 39 F CB 1.485 40.562 39.000 0.129 0.000 1.360 39 F HN 0.420 nan 8.300 nan 0.000 0.469 40 Y N 1.333 121.782 120.300 0.247 0.000 2.298 40 Y HA 0.597 5.147 4.550 0.000 0.000 0.322 40 Y C -1.262 174.730 175.900 0.155 0.000 1.138 40 Y CA -0.975 57.196 58.100 0.119 0.000 1.127 40 Y CB 1.360 40.004 38.460 0.306 0.000 1.178 40 Y HN 1.102 nan 8.280 nan 0.000 0.428 41 T N 3.779 118.410 114.554 0.129 0.000 2.853 41 T HA 0.415 4.765 4.350 0.000 0.000 0.311 41 T C -0.339 174.254 174.700 -0.177 0.000 1.307 41 T CA -0.440 61.575 62.100 -0.143 0.000 1.019 41 T CB 1.544 70.248 68.868 -0.274 0.000 1.264 41 T HN 0.679 nan 8.240 nan 0.000 0.497 42 E N 1.925 122.000 120.200 -0.209 0.000 2.501 42 E HA 0.139 4.489 4.350 0.000 0.000 0.200 42 E C 1.015 177.544 176.600 -0.118 0.000 1.016 42 E CA -0.107 56.211 56.400 -0.136 0.000 0.921 42 E CB 0.299 29.930 29.700 -0.114 0.000 1.034 42 E HN 0.302 nan 8.360 nan 0.000 0.468 43 L N 0.579 121.684 121.223 -0.198 0.000 2.376 43 L HA -0.069 4.271 4.340 0.000 0.000 0.219 43 L C 2.052 178.947 176.870 0.042 0.000 1.133 43 L CA 1.326 56.097 54.840 -0.114 0.000 0.816 43 L CB -0.505 41.408 42.059 -0.244 0.000 0.933 43 L HN 0.017 nan 8.230 nan 0.000 0.449 44 S N -0.505 115.178 115.700 -0.029 0.000 2.402 44 S HA -0.217 4.253 4.470 0.000 0.000 0.233 44 S C 2.116 176.825 174.600 0.182 0.000 1.030 44 S CA 1.491 59.665 58.200 -0.043 0.000 1.003 44 S CB -0.434 62.485 63.200 -0.469 0.000 0.813 44 S HN 0.697 nan 8.310 nan 0.000 0.477 45 S N 1.301 117.059 115.700 0.097 0.000 2.428 45 S HA -0.080 4.390 4.470 0.000 0.000 0.230 45 S C 1.904 176.576 174.600 0.120 0.000 1.014 45 S CA 1.320 59.586 58.200 0.110 0.000 0.957 45 S CB -0.685 62.552 63.200 0.062 0.000 0.784 45 S HN 0.726 nan 8.310 nan 0.000 0.499 46 T N -0.491 114.133 114.554 0.116 0.000 3.018 46 T HA 0.368 4.718 4.350 0.000 0.000 0.246 46 T C 0.524 175.300 174.700 0.127 0.000 1.026 46 T CA -0.076 62.085 62.100 0.101 0.000 1.081 46 T CB -0.043 68.865 68.868 0.066 0.000 0.970 46 T HN 0.760 nan 8.240 nan 0.000 0.475 47 R N -0.716 119.893 120.500 0.181 0.000 2.756 47 R HA 0.649 4.989 4.340 0.000 0.000 0.273 47 R C -0.298 176.179 176.300 0.294 0.000 1.030 47 R CA -0.897 55.321 56.100 0.197 0.000 0.887 47 R CB 0.277 30.669 30.300 0.152 0.000 1.274 47 R HN 0.088 nan 8.270 nan 0.000 0.461 48 G N -0.382 108.553 108.800 0.225 0.000 2.528 48 G HA2 0.578 4.539 3.960 0.000 0.000 0.289 48 G HA3 0.578 4.539 3.960 0.000 0.000 0.289 48 G C -1.293 173.631 174.900 0.040 0.000 1.192 48 G CA -0.456 44.709 45.100 0.108 0.000 0.921 48 G HN 0.716 nan 8.290 nan 0.000 0.512 49 Y N -2.125 117.836 120.300 -0.566 0.000 2.604 49 Y HA 0.659 5.209 4.550 0.000 0.000 0.331 49 Y C -0.382 174.990 175.900 -0.880 0.000 1.158 49 Y CA -1.439 56.358 58.100 -0.506 0.000 1.056 49 Y CB 0.987 39.309 38.460 -0.230 0.000 1.330 49 Y HN 0.637 nan 8.280 nan 0.000 0.457 50 S N 1.722 117.336 115.700 -0.144 0.000 2.499 50 S HA 0.506 4.976 4.470 0.000 0.000 0.279 50 S C 0.177 174.803 174.600 0.043 0.000 1.219 50 S CA -0.502 57.732 58.200 0.057 0.000 1.062 50 S CB 0.265 63.602 63.200 0.228 0.000 0.978 50 S HN 0.736 nan 8.310 nan 0.000 0.489 51 I N 3.166 123.770 120.570 0.057 0.000 2.729 51 I HA 0.329 4.499 4.170 0.000 0.000 0.256 51 I C -0.041 176.184 176.117 0.180 0.000 1.115 51 I CA 0.329 61.637 61.300 0.014 0.000 1.446 51 I CB 0.226 38.156 38.000 -0.115 0.000 1.176 51 I HN 0.631 nan 8.210 nan 0.000 0.446 52 F N 0.623 120.616 119.950 0.072 0.000 2.730 52 F HA 0.443 4.970 4.527 0.000 0.000 0.335 52 F C -0.582 175.288 175.800 0.117 0.000 1.212 52 F CA -0.598 57.461 58.000 0.099 0.000 1.016 52 F CB 1.524 40.594 39.000 0.117 0.000 1.290 52 F HN -0.363 nan 8.300 nan 0.000 0.495 53 S N 6.003 121.544 115.700 -0.264 0.000 2.474 53 S HA 0.450 4.920 4.470 0.000 0.000 0.321 53 S C -1.785 172.645 174.600 -0.283 0.000 1.080 53 S CA -0.289 57.812 58.200 -0.165 0.000 1.106 53 S CB 0.438 63.589 63.200 -0.083 0.000 0.984 53 S HN 0.587 nan 8.310 nan 0.000 0.464 54 Y N 4.520 124.653 120.300 -0.278 0.000 2.376 54 Y HA 0.656 5.206 4.550 0.000 0.000 0.326 54 Y C -0.349 175.474 175.900 -0.128 0.000 0.970 54 Y CA -0.606 57.350 58.100 -0.240 0.000 1.248 54 Y CB 0.737 39.108 38.460 -0.148 0.000 1.117 54 Y HN 0.769 nan 8.280 nan 0.000 0.476 55 A N 4.026 126.738 122.820 -0.181 0.000 2.356 55 A HA 0.843 5.163 4.320 0.000 0.000 0.323 55 A C -0.518 177.086 177.584 0.033 0.000 1.119 55 A CA -0.577 51.429 52.037 -0.052 0.000 0.790 55 A CB 1.309 20.252 19.000 -0.095 0.000 1.273 55 A HN 0.622 nan 8.150 nan 0.000 0.452 56 T N 0.790 115.468 114.554 0.206 0.000 2.942 56 T HA 0.305 4.655 4.350 0.000 0.000 0.289 56 T C 1.062 175.935 174.700 0.289 0.000 1.044 56 T CA -0.737 61.534 62.100 0.285 0.000 1.023 56 T CB 1.339 70.312 68.868 0.176 0.000 1.123 56 T HN 0.613 nan 8.240 nan 0.000 0.512 57 K N 1.163 121.562 120.400 -0.002 0.000 2.152 57 K HA -0.076 4.244 4.320 0.000 0.000 0.206 57 K C 1.871 178.454 176.600 -0.029 0.000 1.048 57 K CA 1.309 57.496 56.287 -0.167 0.000 0.933 57 K CB 0.036 32.317 32.500 -0.366 0.000 0.721 57 K HN 0.414 nan 8.250 nan 0.000 0.447 58 R N 0.205 120.708 120.500 0.006 0.000 2.189 58 R HA 0.018 4.358 4.340 0.000 0.000 0.203 58 R C 0.626 176.953 176.300 0.045 0.000 1.012 58 R CA 0.313 56.425 56.100 0.020 0.000 1.015 58 R CB 0.260 30.576 30.300 0.026 0.000 0.938 58 R HN 0.013 nan 8.270 nan 0.000 0.472 59 Q N 0.707 120.551 119.800 0.073 0.000 2.269 59 Q HA 0.039 4.379 4.340 0.000 0.000 0.263 59 Q C -0.551 175.488 176.000 0.064 0.000 0.983 59 Q CA -0.428 55.413 55.803 0.063 0.000 0.777 59 Q CB 1.539 30.327 28.738 0.084 0.000 1.273 59 Q HN 0.086 nan 8.270 nan 0.000 0.440 60 D N 2.238 122.654 120.400 0.027 0.000 2.269 60 D HA -0.081 4.559 4.640 0.000 0.000 0.208 60 D C -0.401 175.896 176.300 -0.005 0.000 0.963 60 D CA 0.616 54.622 54.000 0.010 0.000 0.864 60 D CB 0.254 41.044 40.800 -0.016 0.000 0.936 60 D HN 0.390 nan 8.370 nan 0.000 0.505 61 N N 0.629 119.317 118.700 -0.021 0.000 2.806 61 N HA 0.081 4.822 4.740 0.000 0.000 0.315 61 N C 0.608 176.085 175.510 -0.055 0.000 1.738 61 N CA -0.203 52.819 53.050 -0.047 0.000 0.993 61 N CB 1.218 39.646 38.487 -0.098 0.000 1.324 61 N HN 0.130 nan 8.380 nan 0.000 0.493 62 E N 0.807 121.026 120.200 0.032 0.000 2.028 62 E HA 0.097 4.447 4.350 0.000 0.000 0.191 62 E C -0.209 176.318 176.600 -0.122 0.000 0.988 62 E CA 1.270 57.694 56.400 0.041 0.000 0.799 62 E CB 0.281 30.137 29.700 0.261 0.000 0.755 62 E HN 0.396 nan 8.360 nan 0.000 0.447 63 I N 0.973 121.497 120.570 -0.077 0.000 2.478 63 I HA 0.299 4.469 4.170 0.000 0.000 0.287 63 I C -1.392 174.737 176.117 0.021 0.000 1.042 63 I CA -1.064 60.121 61.300 -0.192 0.000 1.067 63 I CB 2.042 39.787 38.000 -0.424 0.000 1.233 63 I HN -0.014 nan 8.210 nan 0.000 0.431 64 L N 8.273 129.475 121.223 -0.035 0.000 2.404 64 L HA 0.605 4.945 4.340 0.000 0.000 0.272 64 L C -1.124 175.891 176.870 0.241 0.000 0.980 64 L CA -0.102 54.807 54.840 0.115 0.000 0.836 64 L CB 1.502 43.577 42.059 0.028 0.000 1.238 64 L HN 0.419 nan 8.230 nan 0.000 0.408 65 I N 5.411 126.234 120.570 0.422 0.000 2.315 65 I HA 0.415 4.586 4.170 0.000 0.000 0.291 65 I C -0.962 175.417 176.117 0.437 0.000 1.006 65 I CA -0.308 61.297 61.300 0.509 0.000 1.265 65 I CB 1.120 39.410 38.000 0.482 0.000 1.387 65 I HN 0.548 nan 8.210 nan 0.000 0.475 66 F N 6.712 126.797 119.950 0.225 0.000 2.601 66 F HA 0.424 4.951 4.527 0.000 0.000 0.309 66 F C -1.517 174.295 175.800 0.021 0.000 1.089 66 F CA -0.745 57.297 58.000 0.071 0.000 0.940 66 F CB 2.251 41.261 39.000 0.016 0.000 1.273 66 F HN 0.443 nan 8.300 nan 0.000 0.450 67 W N 6.389 127.135 121.300 -0.924 0.000 2.314 67 W HA 0.525 5.186 4.660 0.000 0.000 0.310 67 W C -1.194 174.908 176.519 -0.695 0.000 1.075 67 W CA -0.681 56.148 57.345 -0.859 0.000 1.253 67 W CB 1.644 30.226 29.460 -1.464 0.000 1.238 67 W HN 0.665 nan 8.180 nan 0.000 0.440 68 S N 5.356 120.631 115.700 -0.708 0.000 2.451 68 S HA 0.312 4.782 4.470 0.000 0.000 0.301 68 S C -0.314 173.964 174.600 -0.537 0.000 1.116 68 S CA -0.809 57.211 58.200 -0.299 0.000 1.093 68 S CB 2.163 65.344 63.200 -0.032 0.000 1.017 68 S HN 0.556 nan 8.310 nan 0.000 0.482 69 K N 1.511 121.818 120.400 -0.154 0.000 2.489 69 K HA -0.040 4.280 4.320 0.000 0.000 0.278 69 K C -0.437 176.118 176.600 -0.075 0.000 1.000 69 K CA 0.623 56.908 56.287 -0.004 0.000 1.012 69 K CB -0.038 32.525 32.500 0.106 0.000 0.903 69 K HN 0.779 nan 8.250 nan 0.000 0.485 70 D N 2.092 122.495 120.400 0.004 0.000 3.039 70 D HA -0.235 4.405 4.640 0.000 0.000 0.222 70 D C 0.474 176.704 176.300 -0.116 0.000 1.179 70 D CA 1.423 55.416 54.000 -0.011 0.000 0.880 70 D CB -0.910 39.895 40.800 0.010 0.000 1.115 70 D HN 0.567 nan 8.370 nan 0.000 0.416 71 I N -1.932 118.463 120.570 -0.292 0.000 3.669 71 I HA 0.423 4.593 4.170 0.000 0.000 0.255 71 I C 1.514 177.340 176.117 -0.486 0.000 1.144 71 I CA 0.546 61.652 61.300 -0.323 0.000 1.447 71 I CB 0.604 38.423 38.000 -0.302 0.000 1.622 71 I HN 0.224 nan 8.210 nan 0.000 0.435 72 G N -0.094 108.111 108.800 -0.991 0.000 2.291 72 G HA2 0.026 3.986 3.960 0.000 0.000 0.249 72 G HA3 0.026 3.986 3.960 0.000 0.000 0.249 72 G C -1.712 172.482 174.900 -1.176 0.000 1.340 72 G CA -0.870 43.474 45.100 -1.259 0.000 1.017 72 G HN -0.033 nan 8.290 nan 0.000 0.470 73 Y N 1.166 121.251 120.300 -0.358 0.000 2.359 73 Y HA 0.526 5.076 4.550 0.000 0.000 0.330 73 Y C 1.144 176.965 175.900 -0.131 0.000 1.143 73 Y CA 0.622 58.632 58.100 -0.150 0.000 1.318 73 Y CB 1.600 39.925 38.460 -0.223 0.000 1.234 73 Y HN 0.636 nan 8.280 nan 0.000 0.522 74 S N 4.740 120.531 115.700 0.152 0.000 2.454 74 S HA 0.602 5.072 4.470 0.000 0.000 0.306 74 S C -1.370 173.433 174.600 0.338 0.000 1.100 74 S CA -0.608 57.687 58.200 0.159 0.000 1.087 74 S CB 0.384 63.644 63.200 0.101 0.000 1.019 74 S HN 0.459 nan 8.310 nan 0.000 0.480 75 F N 3.553 123.595 119.950 0.154 0.000 2.467 75 F HA 0.633 5.160 4.527 0.000 0.000 0.336 75 F C -0.473 175.401 175.800 0.122 0.000 1.123 75 F CA -0.229 57.916 58.000 0.241 0.000 0.964 75 F CB 1.974 41.219 39.000 0.408 0.000 1.136 75 F HN 0.611 nan 8.300 nan 0.000 0.447 76 T N 5.860 120.149 114.554 -0.441 0.000 2.812 76 T HA 0.610 4.960 4.350 0.000 0.000 0.282 76 T C -1.130 173.202 174.700 -0.613 0.000 0.990 76 T CA -0.594 61.255 62.100 -0.419 0.000 0.960 76 T CB 1.535 70.262 68.868 -0.235 0.000 0.948 76 T HN 0.329 nan 8.240 nan 0.000 0.438 77 V N 2.180 121.754 119.914 -0.567 0.000 2.487 77 V HA 0.669 4.789 4.120 0.000 0.000 0.298 77 V C 1.040 176.770 176.094 -0.606 0.000 1.028 77 V CA -0.443 61.492 62.300 -0.608 0.000 0.860 77 V CB 1.347 32.691 31.823 -0.799 0.000 0.991 77 V HN 1.203 nan 8.190 nan 0.000 0.427 78 G N 3.480 111.945 108.800 -0.559 0.000 2.341 78 G HA2 0.034 3.994 3.960 0.000 0.000 0.292 78 G HA3 0.034 3.994 3.960 0.000 0.000 0.292 78 G C 1.243 175.919 174.900 -0.372 0.000 1.021 78 G CA 1.052 45.793 45.100 -0.599 0.000 0.905 78 G HN 2.308 nan 8.290 nan 0.000 0.508 79 G N -2.198 106.447 108.800 -0.258 0.000 2.253 79 G HA2 -0.132 3.828 3.960 0.000 0.000 0.251 79 G HA3 -0.132 3.828 3.960 0.000 0.000 0.251 79 G C 0.609 175.395 174.900 -0.189 0.000 0.998 79 G CA 0.717 45.706 45.100 -0.184 0.000 0.621 79 G HN 1.741 nan 8.290 nan 0.000 0.524 80 S N 0.881 116.441 115.700 -0.233 0.000 2.513 80 S HA 0.533 5.003 4.470 0.000 0.000 0.276 80 S C -0.068 174.427 174.600 -0.174 0.000 1.254 80 S CA -0.255 57.837 58.200 -0.181 0.000 1.053 80 S CB 1.883 64.982 63.200 -0.168 0.000 0.958 80 S HN 0.511 nan 8.310 nan 0.000 0.491 81 E N 3.112 123.233 120.200 -0.131 0.000 2.183 81 E HA 0.590 4.940 4.350 0.000 0.000 0.271 81 E C -0.822 175.728 176.600 -0.084 0.000 0.919 81 E CA -0.706 55.627 56.400 -0.111 0.000 0.781 81 E CB 0.817 30.446 29.700 -0.119 0.000 1.140 81 E HN 0.688 nan 8.360 nan 0.000 0.402 82 I N 0.382 120.921 120.570 -0.050 0.000 2.892 82 I HA 0.520 4.690 4.170 0.000 0.000 0.306 82 I C -1.404 174.607 176.117 -0.176 0.000 1.078 82 I CA -1.309 59.917 61.300 -0.124 0.000 1.032 82 I CB 1.375 39.284 38.000 -0.151 0.000 1.229 82 I HN 0.315 nan 8.210 nan 0.000 0.435 83 L N 3.107 124.139 121.223 -0.318 0.000 2.334 83 L HA 0.533 4.873 4.340 0.000 0.000 0.273 83 L C -1.077 175.453 176.870 -0.567 0.000 1.013 83 L CA -0.059 54.598 54.840 -0.304 0.000 0.816 83 L CB 1.428 43.356 42.059 -0.219 0.000 1.278 83 L HN 0.434 nan 8.230 nan 0.000 0.431 84 F N 0.885 120.716 119.950 -0.198 0.000 2.434 84 F HA 0.384 4.911 4.527 0.000 0.000 0.367 84 F C 0.481 176.201 175.800 -0.134 0.000 1.093 84 F CA -0.890 56.991 58.000 -0.199 0.000 1.085 84 F CB 0.946 39.705 39.000 -0.401 0.000 1.322 84 F HN 0.394 nan 8.300 nan 0.000 0.452 85 E N 1.486 121.685 120.200 -0.000 0.000 2.481 85 E HA 0.260 4.611 4.350 0.000 0.000 0.263 85 E C -0.731 175.896 176.600 0.044 0.000 0.992 85 E CA 0.408 56.787 56.400 -0.035 0.000 0.938 85 E CB 0.705 30.382 29.700 -0.038 0.000 0.933 85 E HN 0.267 nan 8.360 nan 0.000 0.453 86 V N 5.741 125.661 119.914 0.010 0.000 2.445 86 V HA 0.304 4.424 4.120 0.000 0.000 0.283 86 V C -2.275 173.894 176.094 0.124 0.000 1.014 86 V CA -1.491 60.888 62.300 0.132 0.000 0.852 86 V CB 1.461 33.460 31.823 0.293 0.000 1.021 86 V HN 0.630 nan 8.190 nan 0.000 0.435 87 P HA 0.467 nan 4.420 nan 0.000 0.282 87 P C -0.085 177.280 177.300 0.108 0.000 1.259 87 P CA -0.416 62.737 63.100 0.088 0.000 0.826 87 P CB 0.506 32.238 31.700 0.054 0.000 1.064 88 E N -0.861 119.398 120.200 0.099 0.000 2.246 88 E HA -0.183 4.167 4.350 0.000 0.000 0.211 88 E C -0.829 175.832 176.600 0.102 0.000 1.278 88 E CA -0.093 56.359 56.400 0.087 0.000 0.694 88 E CB -2.065 27.673 29.700 0.065 0.000 1.166 88 E HN 0.116 nan 8.360 nan 0.000 0.370 89 V N 1.251 121.241 119.914 0.127 0.000 2.763 89 V HA 0.259 4.379 4.120 0.000 0.000 0.306 89 V C 0.581 176.709 176.094 0.057 0.000 1.059 89 V CA 1.169 63.531 62.300 0.102 0.000 1.138 89 V CB 1.564 33.430 31.823 0.072 0.000 0.940 89 V HN 0.586 nan 8.190 nan 0.000 0.489 90 T N 4.409 118.987 114.554 0.041 0.000 2.925 90 T HA 0.369 4.719 4.350 0.000 0.000 0.285 90 T C -0.567 174.148 174.700 0.026 0.000 1.021 90 T CA -0.256 61.864 62.100 0.033 0.000 1.042 90 T CB 1.517 70.404 68.868 0.031 0.000 1.037 90 T HN 0.868 nan 8.240 nan 0.000 0.481 91 V N 4.381 124.323 119.914 0.047 0.000 2.326 91 V HA 0.716 4.836 4.120 0.000 0.000 0.249 91 V C -0.112 176.047 176.094 0.109 0.000 1.114 91 V CA 0.545 62.905 62.300 0.100 0.000 1.028 91 V CB -1.165 30.719 31.823 0.103 0.000 1.170 91 V HN 1.088 nan 8.190 nan 0.000 0.494 92 A N 6.806 129.655 122.820 0.049 0.000 2.586 92 A HA 0.835 5.155 4.320 0.000 0.000 0.291 92 A C -3.204 174.093 177.584 -0.478 0.000 1.062 92 A CA -1.321 50.580 52.037 -0.226 0.000 0.666 92 A CB 1.393 20.307 19.000 -0.143 0.000 1.281 92 A HN 0.542 nan 8.150 nan 0.000 0.421 93 P HA 0.316 nan 4.420 nan 0.000 0.265 93 P C -0.705 176.392 177.300 -0.338 0.000 1.187 93 P CA 0.159 62.927 63.100 -0.553 0.000 0.766 93 P CB 0.500 32.035 31.700 -0.274 0.000 0.820 94 V N 3.302 122.922 119.914 -0.490 0.000 2.680 94 V HA 0.317 4.437 4.120 0.000 0.000 0.309 94 V C -0.121 175.734 176.094 -0.399 0.000 1.052 94 V CA -0.513 61.532 62.300 -0.425 0.000 0.908 94 V CB 1.735 33.208 31.823 -0.583 0.000 1.001 94 V HN 0.623 nan 8.190 nan 0.000 0.431 95 H N 5.552 124.387 119.070 -0.391 0.000 2.466 95 H HA 0.671 5.227 4.556 0.000 0.000 0.338 95 H C -1.098 174.009 175.328 -0.368 0.000 1.091 95 H CA -0.490 55.210 56.048 -0.579 0.000 1.207 95 H CB 1.822 31.187 29.762 -0.662 0.000 1.466 95 H HN 0.758 nan 8.280 nan 0.000 0.493 96 I N 2.033 122.110 120.570 -0.821 0.000 2.689 96 I HA 0.494 4.664 4.170 0.000 0.000 0.299 96 I C -1.199 174.438 176.117 -0.800 0.000 1.059 96 I CA -0.791 60.097 61.300 -0.687 0.000 1.055 96 I CB 2.059 39.704 38.000 -0.591 0.000 1.243 96 I HN 0.394 nan 8.210 nan 0.000 0.425 97 c N 2.958 121.163 118.600 -0.658 0.000 2.498 97 c HA 0.827 5.397 4.570 0.000 0.000 0.316 97 c C 0.084 173.804 174.090 -0.617 0.000 1.209 97 c CA -0.110 55.879 56.329 -0.566 0.000 1.518 97 c CB 1.818 44.004 42.510 -0.540 0.000 2.147 97 c HN 0.897 nan 8.230 nan 0.000 0.483 98 T N 1.940 116.181 114.554 -0.521 0.000 2.952 98 T HA 0.786 5.136 4.350 0.000 0.000 0.305 98 T C -0.833 173.686 174.700 -0.302 0.000 1.064 98 T CA -0.172 61.601 62.100 -0.544 0.000 1.008 98 T CB 1.176 69.630 68.868 -0.690 0.000 1.078 98 T HN 0.997 nan 8.240 nan 0.000 0.459 99 S N 3.335 118.852 115.700 -0.305 0.000 2.588 99 S HA 0.837 5.307 4.470 0.000 0.000 0.275 99 S C -1.766 172.711 174.600 -0.205 0.000 1.130 99 S CA -0.943 57.093 58.200 -0.274 0.000 0.855 99 S CB 1.765 64.825 63.200 -0.235 0.000 1.116 99 S HN 0.924 nan 8.310 nan 0.000 0.472 100 W N 1.474 122.409 121.300 -0.608 0.000 3.256 100 W HA 0.657 5.318 4.660 0.000 0.000 0.324 100 W C -1.738 174.619 176.519 -0.270 0.000 1.196 100 W CA -0.362 56.757 57.345 -0.377 0.000 1.206 100 W CB 1.382 30.616 29.460 -0.377 0.000 1.385 100 W HN 0.951 nan 8.180 nan 0.000 0.522 101 E N 3.740 123.324 120.200 -1.026 0.000 2.218 101 E HA 0.237 4.587 4.350 0.000 0.000 0.263 101 E C 0.148 175.950 176.600 -1.330 0.000 0.879 101 E CA -0.133 55.669 56.400 -0.995 0.000 0.762 101 E CB 2.442 31.876 29.700 -0.443 0.000 1.166 101 E HN 0.466 nan 8.360 nan 0.000 0.415 102 S N 3.438 118.344 115.700 -1.322 0.000 2.368 102 S HA -0.179 4.292 4.470 0.000 0.000 0.225 102 S C 1.867 176.301 174.600 -0.276 0.000 1.030 102 S CA 1.788 59.575 58.200 -0.688 0.000 0.999 102 S CB -0.187 62.880 63.200 -0.221 0.000 0.844 102 S HN 0.629 nan 8.310 nan 0.000 0.459 103 A N 0.754 123.431 122.820 -0.237 0.000 1.948 103 A HA -0.097 4.223 4.320 0.000 0.000 0.220 103 A C 2.369 179.896 177.584 -0.095 0.000 1.177 103 A CA 2.485 54.452 52.037 -0.117 0.000 0.636 103 A CB -0.759 18.182 19.000 -0.098 0.000 0.815 103 A HN 0.870 nan 8.150 nan 0.000 0.449 104 S N -4.043 111.572 115.700 -0.142 0.000 2.554 104 S HA 0.427 4.898 4.470 0.000 0.000 0.227 104 S C 1.455 176.017 174.600 -0.063 0.000 1.050 104 S CA 1.126 59.274 58.200 -0.087 0.000 0.927 104 S CB 0.157 63.305 63.200 -0.087 0.000 0.859 104 S HN 1.968 nan 8.310 nan 0.000 0.494 105 G N 1.637 110.366 108.800 -0.119 0.000 2.162 105 G HA2 -0.236 3.725 3.960 0.000 0.000 0.260 105 G HA3 -0.236 3.725 3.960 0.000 0.000 0.260 105 G C 0.022 174.947 174.900 0.042 0.000 0.976 105 G CA 0.282 45.388 45.100 0.010 0.000 0.655 105 G HN 0.607 nan 8.290 nan 0.000 0.533 106 I N 1.382 121.921 120.570 -0.052 0.000 2.533 106 I HA 0.364 4.534 4.170 0.000 0.000 0.284 106 I C 1.038 177.189 176.117 0.056 0.000 1.109 106 I CA -0.312 60.993 61.300 0.008 0.000 1.412 106 I CB 1.117 39.099 38.000 -0.030 0.000 1.396 106 I HN 0.186 nan 8.210 nan 0.000 0.543 107 V N 3.669 123.683 119.914 0.167 0.000 2.581 107 V HA 0.586 4.706 4.120 0.000 0.000 0.303 107 V C -0.434 175.730 176.094 0.117 0.000 1.041 107 V CA -0.555 61.861 62.300 0.195 0.000 0.907 107 V CB 1.787 33.844 31.823 0.390 0.000 0.994 107 V HN 0.733 nan 8.190 nan 0.000 0.442 108 E N 3.330 123.531 120.200 0.002 0.000 2.212 108 E HA 0.576 4.926 4.350 0.000 0.000 0.268 108 E C -1.867 174.631 176.600 -0.170 0.000 0.902 108 E CA -0.466 55.917 56.400 -0.027 0.000 0.779 108 E CB 2.860 32.635 29.700 0.124 0.000 1.172 108 E HN 0.744 nan 8.360 nan 0.000 0.409 109 F N 2.410 122.024 119.950 -0.560 0.000 2.539 109 F HA 0.389 4.916 4.527 0.000 0.000 0.328 109 F C -1.646 173.805 175.800 -0.580 0.000 1.148 109 F CA -0.607 56.940 58.000 -0.755 0.000 0.940 109 F CB 0.898 38.890 39.000 -1.680 0.000 1.194 109 F HN 0.421 nan 8.300 nan 0.000 0.438 110 W N 6.154 127.051 121.300 -0.672 0.000 2.475 110 W HA 0.676 5.336 4.660 0.000 0.000 0.317 110 W C -1.364 174.863 176.519 -0.487 0.000 1.046 110 W CA -1.039 56.028 57.345 -0.463 0.000 1.215 110 W CB 1.716 30.924 29.460 -0.418 0.000 1.335 110 W HN 0.148 nan 8.180 nan 0.000 0.471 111 V N 4.451 124.280 119.914 -0.142 0.000 2.357 111 V HA 0.186 4.306 4.120 0.000 0.000 0.284 111 V C -0.128 175.864 176.094 -0.171 0.000 1.018 111 V CA -0.951 61.261 62.300 -0.146 0.000 0.841 111 V CB 1.294 33.096 31.823 -0.033 0.000 0.991 111 V HN 0.664 nan 8.190 nan 0.000 0.437 112 D N 4.519 124.785 120.400 -0.223 0.000 2.708 112 D HA -0.202 4.438 4.640 0.000 0.000 0.236 112 D C 1.323 177.021 176.300 -1.003 0.000 1.146 112 D CA 1.666 55.412 54.000 -0.423 0.000 0.662 112 D CB -0.979 39.734 40.800 -0.144 0.000 1.059 112 D HN 1.388 nan 8.370 nan 0.000 0.428 113 G N -1.049 107.201 108.800 -0.916 0.000 2.176 113 G HA2 -0.326 3.634 3.960 0.000 0.000 0.253 113 G HA3 -0.326 3.634 3.960 0.000 0.000 0.253 113 G C 0.191 175.048 174.900 -0.073 0.000 0.979 113 G CA 0.536 45.208 45.100 -0.712 0.000 0.641 113 G HN 0.326 nan 8.290 nan 0.000 0.530 114 K N 1.232 121.570 120.400 -0.103 0.000 2.235 114 K HA 0.512 4.832 4.320 0.000 0.000 0.266 114 K C -2.785 173.605 176.600 -0.350 0.000 0.980 114 K CA -2.103 54.105 56.287 -0.132 0.000 0.849 114 K CB 2.461 34.877 32.500 -0.139 0.000 1.098 114 K HN 0.115 nan 8.250 nan 0.000 0.445 115 P HA 0.214 nan 4.420 nan 0.000 0.281 115 P C -0.144 176.751 177.300 -0.674 0.000 1.252 115 P CA -0.449 61.813 63.100 -1.396 0.000 0.778 115 P CB 0.685 31.328 31.700 -1.762 0.000 0.895 116 R N 1.683 121.857 120.500 -0.542 0.000 2.649 116 R HA 0.281 4.621 4.340 0.000 0.000 0.270 116 R C 0.382 176.555 176.300 -0.212 0.000 1.105 116 R CA -0.999 54.946 56.100 -0.258 0.000 1.193 116 R CB 0.056 30.246 30.300 -0.183 0.000 1.120 116 R HN 0.296 nan 8.270 nan 0.000 0.561 117 V N 1.502 121.391 119.914 -0.041 0.000 3.139 117 V HA 0.007 4.128 4.120 0.000 0.000 0.307 117 V C 0.606 176.729 176.094 0.048 0.000 1.095 117 V CA 0.186 62.472 62.300 -0.022 0.000 1.160 117 V CB 0.476 32.303 31.823 0.005 0.000 1.003 117 V HN 0.545 nan 8.190 nan 0.000 0.489 118 R N 3.973 124.481 120.500 0.012 0.000 2.441 118 R HA 0.484 4.824 4.340 0.000 0.000 0.284 118 R C -0.516 175.831 176.300 0.078 0.000 1.070 118 R CA -0.329 55.802 56.100 0.051 0.000 1.047 118 R CB 0.859 31.166 30.300 0.011 0.000 1.016 118 R HN 0.676 nan 8.270 nan 0.000 0.477 119 K N 0.156 120.629 120.400 0.122 0.000 2.372 119 K HA 0.376 4.696 4.320 0.000 0.000 0.251 119 K C -0.910 175.746 176.600 0.094 0.000 1.055 119 K CA -0.796 55.534 56.287 0.072 0.000 0.879 119 K CB 2.171 34.672 32.500 0.002 0.000 1.384 119 K HN 0.328 nan 8.250 nan 0.000 0.465 120 S N 0.804 116.546 115.700 0.069 0.000 2.472 120 S HA 0.698 5.168 4.470 0.000 0.000 0.303 120 S C -1.710 172.968 174.600 0.130 0.000 1.099 120 S CA -0.666 57.591 58.200 0.095 0.000 1.077 120 S CB 0.467 63.700 63.200 0.055 0.000 1.031 120 S HN 0.401 nan 8.310 nan 0.000 0.487 121 L N 4.632 125.983 121.223 0.214 0.000 2.588 121 L HA 0.515 4.855 4.340 0.000 0.000 0.263 121 L C -0.764 176.309 176.870 0.340 0.000 0.935 121 L CA -0.064 54.911 54.840 0.225 0.000 0.891 121 L CB 1.415 43.628 42.059 0.257 0.000 1.318 121 L HN 0.729 nan 8.230 nan 0.000 0.409 122 K N 2.745 123.265 120.400 0.201 0.000 3.257 122 K HA -0.222 4.098 4.320 0.000 0.000 0.270 122 K C -0.051 176.820 176.600 0.453 0.000 0.984 122 K CA 0.766 57.202 56.287 0.249 0.000 0.739 122 K CB -0.817 31.706 32.500 0.038 0.000 1.351 122 K HN 0.743 nan 8.250 nan 0.000 0.463 123 K N 0.250 120.821 120.400 0.285 0.000 2.451 123 K HA 0.110 4.430 4.320 0.000 0.000 0.280 123 K C 1.283 178.022 176.600 0.233 0.000 1.020 123 K CA 1.338 57.752 56.287 0.212 0.000 1.008 123 K CB 0.118 32.685 32.500 0.111 0.000 0.917 123 K HN 0.513 nan 8.250 nan 0.000 0.478 124 G N 2.819 111.747 108.800 0.213 0.000 2.205 124 G HA2 -0.338 3.622 3.960 0.000 0.000 0.261 124 G HA3 -0.338 3.622 3.960 0.000 0.000 0.261 124 G C -0.073 174.997 174.900 0.283 0.000 0.980 124 G CA 0.456 45.671 45.100 0.191 0.000 0.632 124 G HN 0.724 nan 8.290 nan 0.000 0.533 125 Y N 1.626 122.113 120.300 0.312 0.000 2.385 125 Y HA 0.494 5.044 4.550 0.000 0.000 0.346 125 Y C 0.592 176.731 175.900 0.397 0.000 1.270 125 Y CA 1.252 59.537 58.100 0.308 0.000 1.472 125 Y CB 0.990 39.613 38.460 0.272 0.000 1.354 125 Y HN 0.089 nan 8.280 nan 0.000 0.611 126 T N 3.875 118.218 114.554 -0.352 0.000 2.881 126 T HA 0.362 4.712 4.350 0.000 0.000 0.291 126 T C -1.307 173.269 174.700 -0.207 0.000 0.990 126 T CA -0.632 61.430 62.100 -0.064 0.000 0.976 126 T CB 0.924 69.751 68.868 -0.068 0.000 0.970 126 T HN 0.443 nan 8.240 nan 0.000 0.438 127 V N 3.256 123.277 119.914 0.178 0.000 2.530 127 V HA 0.527 4.648 4.120 0.000 0.000 0.282 127 V C 1.232 177.427 176.094 0.168 0.000 1.048 127 V CA -0.383 62.029 62.300 0.187 0.000 0.997 127 V CB 1.286 33.191 31.823 0.137 0.000 0.987 127 V HN 1.019 nan 8.190 nan 0.000 0.477 128 G N 3.106 112.017 108.800 0.185 0.000 2.544 128 G HA2 0.410 4.370 3.960 0.000 0.000 0.242 128 G HA3 0.410 4.370 3.960 0.000 0.000 0.242 128 G C 0.769 175.817 174.900 0.246 0.000 1.247 128 G CA 0.230 45.436 45.100 0.176 0.000 0.840 128 G HN 1.039 nan 8.290 nan 0.000 0.578 129 A N 0.665 123.591 122.820 0.178 0.000 2.169 129 A HA 0.268 4.588 4.320 0.000 0.000 0.210 129 A C 1.162 178.828 177.584 0.136 0.000 1.168 129 A CA 0.195 52.342 52.037 0.183 0.000 0.813 129 A CB 0.086 19.172 19.000 0.144 0.000 0.861 129 A HN 0.607 nan 8.150 nan 0.000 0.481 130 E N 1.227 121.492 120.200 0.109 0.000 1.861 130 E HA 0.492 4.842 4.350 0.000 0.000 0.263 130 E C -0.606 176.098 176.600 0.172 0.000 1.137 130 E CA -0.296 56.164 56.400 0.101 0.000 0.944 130 E CB 0.121 29.840 29.700 0.032 0.000 1.092 130 E HN 0.420 nan 8.360 nan 0.000 0.420 131 A N 2.915 125.781 122.820 0.077 0.000 2.380 131 A HA 0.477 4.797 4.320 0.000 0.000 0.315 131 A C -0.679 176.736 177.584 -0.283 0.000 1.101 131 A CA -0.691 51.244 52.037 -0.171 0.000 0.771 131 A CB 2.091 20.577 19.000 -0.856 0.000 1.287 131 A HN 0.382 nan 8.150 nan 0.000 0.436 132 S N 1.511 116.854 115.700 -0.595 0.000 2.448 132 S HA 0.603 5.073 4.470 0.000 0.000 0.320 132 S C -0.694 173.595 174.600 -0.519 0.000 1.071 132 S CA -0.457 57.338 58.200 -0.674 0.000 1.113 132 S CB -0.432 62.100 63.200 -1.113 0.000 0.972 132 S HN 0.453 nan 8.310 nan 0.000 0.465 133 I N 6.209 126.552 120.570 -0.379 0.000 2.330 133 I HA 0.482 4.653 4.170 0.000 0.000 0.289 133 I C -0.461 175.514 176.117 -0.237 0.000 1.001 133 I CA -0.478 60.611 61.300 -0.353 0.000 1.193 133 I CB 1.259 39.120 38.000 -0.231 0.000 1.345 133 I HN 0.496 nan 8.210 nan 0.000 0.461 134 I N 6.808 127.208 120.570 -0.283 0.000 2.499 134 I HA 0.325 4.495 4.170 0.000 0.000 0.288 134 I C -1.030 174.996 176.117 -0.151 0.000 1.048 134 I CA -0.832 60.373 61.300 -0.158 0.000 1.062 134 I CB 2.298 40.193 38.000 -0.175 0.000 1.238 134 I HN 0.268 nan 8.210 nan 0.000 0.426 135 L N 4.995 126.201 121.223 -0.029 0.000 2.295 135 L HA 0.661 5.001 4.340 0.000 0.000 0.285 135 L C 0.923 177.693 176.870 -0.166 0.000 1.035 135 L CA 0.293 55.136 54.840 0.005 0.000 0.806 135 L CB 1.013 43.205 42.059 0.222 0.000 1.214 135 L HN 0.894 nan 8.230 nan 0.000 0.426 136 G N 1.518 110.064 108.800 -0.424 0.000 2.259 136 G HA2 -0.148 3.812 3.960 0.000 0.000 0.217 136 G HA3 -0.148 3.812 3.960 0.000 0.000 0.217 136 G C 0.260 174.856 174.900 -0.506 0.000 1.001 136 G CA -0.377 44.190 45.100 -0.889 0.000 0.627 136 G HN 0.458 nan 8.290 nan 0.000 0.501 137 Q N -0.193 119.366 119.800 -0.402 0.000 2.456 137 Q HA 0.580 4.920 4.340 0.000 0.000 0.283 137 Q C -1.359 174.531 176.000 -0.184 0.000 1.084 137 Q CA -0.766 54.796 55.803 -0.401 0.000 0.801 137 Q CB 1.942 30.041 28.738 -1.065 0.000 1.434 137 Q HN 0.254 nan 8.270 nan 0.000 0.419 138 E N 1.743 121.947 120.200 0.006 0.000 2.134 138 E HA 0.196 4.547 4.350 0.000 0.000 0.278 138 E C -1.019 175.688 176.600 0.178 0.000 0.959 138 E CA -0.359 56.106 56.400 0.108 0.000 0.783 138 E CB 0.981 30.795 29.700 0.190 0.000 1.095 138 E HN 0.426 nan 8.360 nan 0.000 0.399 139 Q N 2.862 122.730 119.800 0.113 0.000 2.304 139 Q HA 0.102 4.442 4.340 0.000 0.000 0.260 139 Q C -0.221 175.777 176.000 -0.003 0.000 0.965 139 Q CA -0.007 55.841 55.803 0.075 0.000 0.898 139 Q CB 0.916 29.645 28.738 -0.015 0.000 1.196 139 Q HN 0.363 nan 8.270 nan 0.000 0.402 140 D N 0.169 120.539 120.400 -0.049 0.000 2.441 140 D HA 0.055 4.696 4.640 0.000 0.000 0.210 140 D C -0.103 176.157 176.300 -0.066 0.000 1.102 140 D CA 0.425 54.391 54.000 -0.057 0.000 0.840 140 D CB 0.715 41.481 40.800 -0.057 0.000 0.990 140 D HN 0.476 nan 8.370 nan 0.000 0.505 141 S N -0.905 114.738 115.700 -0.094 0.000 2.638 141 S HA 0.398 4.868 4.470 0.000 0.000 0.274 141 S C -0.645 173.936 174.600 -0.031 0.000 1.157 141 S CA -0.914 57.255 58.200 -0.052 0.000 0.826 141 S CB 1.132 64.285 63.200 -0.079 0.000 1.139 141 S HN -0.053 nan 8.310 nan 0.000 0.474 142 F N 2.309 122.196 119.950 -0.104 0.000 2.531 142 F HA 0.436 4.963 4.527 0.000 0.000 0.340 142 F C 1.491 177.223 175.800 -0.113 0.000 1.247 142 F CA 1.440 59.381 58.000 -0.097 0.000 1.027 142 F CB -0.790 38.164 39.000 -0.076 0.000 1.241 142 F HN 1.261 nan 8.300 nan 0.000 0.622 143 G N 2.741 111.296 108.800 -0.409 0.000 2.159 143 G HA2 0.046 4.006 3.960 0.000 0.000 0.227 143 G HA3 0.046 4.006 3.960 0.000 0.000 0.227 143 G C 0.213 174.906 174.900 -0.345 0.000 0.986 143 G CA -0.301 44.587 45.100 -0.353 0.000 0.651 143 G HN 1.500 nan 8.290 nan 0.000 0.523 144 G N -0.941 107.550 108.800 -0.516 0.000 2.510 144 G HA2 0.563 4.524 3.960 0.000 0.000 0.277 144 G HA3 0.563 4.524 3.960 0.000 0.000 0.277 144 G C -0.135 174.178 174.900 -0.980 0.000 1.223 144 G CA 0.450 44.872 45.100 -1.130 0.000 0.887 144 G HN 1.267 nan 8.290 nan 0.000 0.485 145 N N -0.572 117.631 118.700 -0.829 0.000 2.708 145 N HA -0.148 4.592 4.740 0.000 0.000 0.255 145 N C -0.555 174.768 175.510 -0.312 0.000 1.046 145 N CA 0.386 53.176 53.050 -0.434 0.000 0.715 145 N CB -0.955 37.391 38.487 -0.235 0.000 0.895 145 N HN 0.385 nan 8.380 nan 0.000 0.545 146 F N 0.949 120.851 119.950 -0.081 0.000 2.382 146 F HA 0.329 4.856 4.527 0.000 0.000 0.331 146 F C 1.301 177.086 175.800 -0.024 0.000 1.121 146 F CA -0.579 57.379 58.000 -0.069 0.000 1.183 146 F CB 0.588 39.537 39.000 -0.085 0.000 1.207 146 F HN 0.018 nan 8.300 nan 0.000 0.555 147 E N 0.283 120.602 120.200 0.198 0.000 2.171 147 E HA 0.327 4.677 4.350 0.000 0.000 0.271 147 E C 0.746 177.420 176.600 0.124 0.000 0.916 147 E CA -0.441 56.036 56.400 0.128 0.000 0.774 147 E CB 1.780 31.540 29.700 0.099 0.000 1.128 147 E HN 0.854 nan 8.360 nan 0.000 0.403 148 G N 1.543 110.406 108.800 0.104 0.000 2.443 148 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 148 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 148 G C 1.381 176.332 174.900 0.084 0.000 1.131 148 G CA 0.768 45.920 45.100 0.086 0.000 0.775 148 G HN 0.517 nan 8.290 nan 0.000 0.547 149 S N -0.735 115.021 115.700 0.094 0.000 2.607 149 S HA 0.103 4.573 4.470 0.000 0.000 0.224 149 S C 1.478 176.164 174.600 0.144 0.000 0.969 149 S CA 0.493 58.755 58.200 0.105 0.000 0.927 149 S CB 0.116 63.374 63.200 0.097 0.000 0.772 149 S HN 0.511 nan 8.310 nan 0.000 0.533 150 Q N 1.210 121.100 119.800 0.150 0.000 2.118 150 Q HA 0.213 4.553 4.340 0.000 0.000 0.219 150 Q C -0.175 175.904 176.000 0.131 0.000 0.794 150 Q CA -0.187 55.741 55.803 0.208 0.000 1.035 150 Q CB 1.206 30.129 28.738 0.308 0.000 1.177 150 Q HN 0.675 nan 8.270 nan 0.000 0.478 151 S N 0.198 115.935 115.700 0.063 0.000 2.603 151 S HA 0.415 4.885 4.470 0.000 0.000 0.268 151 S C -0.204 174.361 174.600 -0.059 0.000 1.317 151 S CA -0.756 57.425 58.200 -0.032 0.000 1.012 151 S CB 1.260 64.436 63.200 -0.041 0.000 0.926 151 S HN 0.246 nan 8.310 nan 0.000 0.539 152 L N 2.334 123.444 121.223 -0.189 0.000 2.264 152 L HA 0.586 4.926 4.340 0.000 0.000 0.289 152 L C -1.086 175.678 176.870 -0.176 0.000 1.044 152 L CA -0.323 54.381 54.840 -0.227 0.000 0.807 152 L CB 1.111 42.997 42.059 -0.288 0.000 1.192 152 L HN 0.612 nan 8.230 nan 0.000 0.425 153 V N 6.408 126.246 119.914 -0.126 0.000 2.334 153 V HA 0.949 5.069 4.120 0.000 0.000 0.281 153 V C 0.562 176.654 176.094 -0.003 0.000 1.016 153 V CA 0.407 62.703 62.300 -0.007 0.000 0.832 153 V CB 0.111 31.921 31.823 -0.021 0.000 0.999 153 V HN 1.105 nan 8.190 nan 0.000 0.439 154 G N 4.870 113.751 108.800 0.136 0.000 2.288 154 G HA2 0.106 4.066 3.960 0.000 0.000 0.227 154 G HA3 0.106 4.066 3.960 0.000 0.000 0.227 154 G C -1.895 173.196 174.900 0.319 0.000 1.339 154 G CA -0.659 44.517 45.100 0.128 0.000 1.057 154 G HN 0.541 nan 8.290 nan 0.000 0.470 155 D N -0.225 120.402 120.400 0.377 0.000 2.269 155 D HA 0.787 5.427 4.640 0.000 0.000 0.244 155 D C -0.298 176.409 176.300 0.679 0.000 0.992 155 D CA -0.083 54.227 54.000 0.517 0.000 0.894 155 D CB 2.448 43.518 40.800 0.451 0.000 1.248 155 D HN 0.724 nan 8.370 nan 0.000 0.468 156 I N -0.294 120.706 120.570 0.717 0.000 2.722 156 I HA 0.715 4.885 4.170 0.000 0.000 0.292 156 I C -0.963 175.497 176.117 0.571 0.000 1.267 156 I CA -0.163 61.523 61.300 0.643 0.000 1.036 156 I CB 1.585 39.899 38.000 0.524 0.000 1.281 156 I HN 0.510 nan 8.210 nan 0.000 0.423 157 G N 3.460 112.465 108.800 0.341 0.000 2.619 157 G HA2 0.235 4.195 3.960 0.000 0.000 0.305 157 G HA3 0.235 4.195 3.960 0.000 0.000 0.305 157 G C -0.857 173.614 174.900 -0.716 0.000 1.330 157 G CA -0.620 44.378 45.100 -0.170 0.000 0.789 157 G HN 0.668 nan 8.290 nan 0.000 0.487 158 N N -1.257 116.458 118.700 -1.641 0.000 2.716 158 N HA -0.155 4.585 4.740 0.000 0.000 0.250 158 N C 0.264 175.405 175.510 -0.614 0.000 1.033 158 N CA 0.981 53.398 53.050 -1.055 0.000 0.727 158 N CB -1.085 37.320 38.487 -0.136 0.000 0.950 158 N HN 0.552 nan 8.380 nan 0.000 0.541 159 V N 0.974 120.432 119.914 -0.760 0.000 2.455 159 V HA 0.249 4.369 4.120 0.000 0.000 0.273 159 V C 0.669 176.850 176.094 0.145 0.000 1.045 159 V CA -0.210 62.037 62.300 -0.088 0.000 0.976 159 V CB 1.159 33.107 31.823 0.208 0.000 0.993 159 V HN 0.220 nan 8.190 nan 0.000 0.475 160 N N 4.896 123.620 118.700 0.041 0.000 2.277 160 N HA 0.634 5.374 4.740 0.000 0.000 0.286 160 N C -1.109 174.293 175.510 -0.180 0.000 1.140 160 N CA -0.656 52.345 53.050 -0.083 0.000 0.799 160 N CB 2.908 41.288 38.487 -0.177 0.000 1.596 160 N HN 0.622 nan 8.380 nan 0.000 0.473 161 M N 1.245 120.649 119.600 -0.328 0.000 2.378 161 M HA 0.475 4.955 4.480 0.000 0.000 0.289 161 M C -1.860 174.328 176.300 -0.186 0.000 1.136 161 M CA -0.549 54.704 55.300 -0.078 0.000 0.917 161 M CB 2.402 35.054 32.600 0.087 0.000 1.669 161 M HN 0.490 nan 8.290 nan 0.000 0.461 162 W N 2.250 123.527 121.300 -0.038 0.000 2.719 162 W HA 0.292 4.952 4.660 0.000 0.000 0.352 162 W C 0.027 176.545 176.519 -0.003 0.000 1.085 162 W CA -0.545 56.731 57.345 -0.115 0.000 1.187 162 W CB 1.545 30.657 29.460 -0.579 0.000 1.417 162 W HN 0.712 nan 8.180 nan 0.000 0.557 163 D N -0.117 120.490 120.400 0.345 0.000 2.336 163 D HA 0.072 4.712 4.640 0.000 0.000 0.228 163 D C -0.228 176.327 176.300 0.426 0.000 1.120 163 D CA 0.102 54.331 54.000 0.382 0.000 0.839 163 D CB -0.539 40.473 40.800 0.352 0.000 0.932 163 D HN 0.140 nan 8.370 nan 0.000 0.509 164 F N -2.238 117.865 119.950 0.255 0.000 2.726 164 F HA 0.666 5.193 4.527 0.000 0.000 0.324 164 F C -1.022 174.798 175.800 0.033 0.000 1.140 164 F CA -1.840 56.231 58.000 0.118 0.000 0.964 164 F CB 0.843 39.892 39.000 0.081 0.000 1.399 164 F HN -0.312 nan 8.300 nan 0.000 0.491 165 V N 3.192 123.170 119.914 0.106 0.000 2.432 165 V HA 0.238 4.358 4.120 0.000 0.000 0.271 165 V C -0.096 175.927 176.094 -0.119 0.000 1.046 165 V CA -0.482 61.759 62.300 -0.099 0.000 0.945 165 V CB 0.733 32.511 31.823 -0.074 0.000 0.992 165 V HN 0.533 nan 8.190 nan 0.000 0.471 166 L N 5.354 126.329 121.223 -0.412 0.000 2.453 166 L HA 0.204 4.544 4.340 0.000 0.000 0.272 166 L C 0.982 177.675 176.870 -0.294 0.000 1.182 166 L CA 0.814 55.377 54.840 -0.461 0.000 0.858 166 L CB 1.111 42.682 42.059 -0.813 0.000 1.120 166 L HN 0.917 nan 8.230 nan 0.000 0.474 167 S N 4.205 119.786 115.700 -0.198 0.000 2.593 167 S HA 0.307 4.777 4.470 0.000 0.000 0.269 167 S C -1.770 172.687 174.600 -0.238 0.000 1.334 167 S CA -0.934 57.180 58.200 -0.143 0.000 1.015 167 S CB 0.608 63.761 63.200 -0.078 0.000 0.912 167 S HN 0.527 nan 8.310 nan 0.000 0.541 168 P HA -0.114 nan 4.420 nan 0.000 0.216 168 P C 0.847 178.017 177.300 -0.215 0.000 1.150 168 P CA 1.314 64.326 63.100 -0.146 0.000 0.843 168 P CB -0.038 31.774 31.700 0.186 0.000 0.787 169 D N -0.385 119.943 120.400 -0.120 0.000 2.117 169 D HA -0.162 4.478 4.640 0.000 0.000 0.197 169 D C 1.849 178.053 176.300 -0.159 0.000 0.987 169 D CA 1.145 55.084 54.000 -0.102 0.000 0.829 169 D CB -0.361 40.408 40.800 -0.052 0.000 0.961 169 D HN 0.351 nan 8.370 nan 0.000 0.460 170 E N 0.457 120.533 120.200 -0.207 0.000 2.077 170 E HA -0.098 4.252 4.350 0.000 0.000 0.193 170 E C 2.392 178.768 176.600 -0.374 0.000 0.989 170 E CA 0.429 56.684 56.400 -0.242 0.000 0.800 170 E CB -0.001 29.543 29.700 -0.259 0.000 0.746 170 E HN 0.275 nan 8.360 nan 0.000 0.452 171 I N 1.561 121.801 120.570 -0.550 0.000 2.286 171 I HA -0.272 3.898 4.170 0.000 0.000 0.248 171 I C 2.492 178.320 176.117 -0.482 0.000 1.115 171 I CA 0.703 61.569 61.300 -0.723 0.000 1.392 171 I CB -0.314 36.896 38.000 -1.318 0.000 1.065 171 I HN 0.209 nan 8.210 nan 0.000 0.418 172 N N 0.662 119.143 118.700 -0.365 0.000 2.058 172 N HA -0.225 4.515 4.740 0.000 0.000 0.191 172 N C 1.992 177.460 175.510 -0.070 0.000 1.037 172 N CA 2.460 55.424 53.050 -0.144 0.000 0.848 172 N CB -0.052 38.394 38.487 -0.068 0.000 1.021 172 N HN 0.416 nan 8.380 nan 0.000 0.422 173 T N -0.367 114.137 114.554 -0.084 0.000 2.759 173 T HA -0.092 4.258 4.350 0.000 0.000 0.269 173 T C 2.212 176.898 174.700 -0.022 0.000 1.042 173 T CA 1.001 63.086 62.100 -0.026 0.000 1.140 173 T CB -0.562 68.312 68.868 0.011 0.000 0.864 173 T HN 0.223 nan 8.240 nan 0.000 0.455 174 I N -0.263 120.230 120.570 -0.129 0.000 2.226 174 I HA -0.098 4.072 4.170 0.000 0.000 0.245 174 I C 2.459 178.482 176.117 -0.157 0.000 1.100 174 I CA 1.797 62.970 61.300 -0.212 0.000 1.374 174 I CB -0.444 37.274 38.000 -0.471 0.000 1.057 174 I HN 0.255 nan 8.210 nan 0.000 0.413 175 Y N 0.831 120.939 120.300 -0.319 0.000 2.263 175 Y HA -0.141 4.409 4.550 0.000 0.000 0.292 175 Y C 2.131 177.888 175.900 -0.238 0.000 1.130 175 Y CA 1.306 59.146 58.100 -0.432 0.000 1.179 175 Y CB 0.035 38.284 38.460 -0.352 0.000 0.998 175 Y HN -0.020 nan 8.280 nan 0.000 0.532 176 L N -0.373 120.729 121.223 -0.200 0.000 2.478 176 L HA 0.176 4.516 4.340 0.000 0.000 0.223 176 L C 1.910 178.699 176.870 -0.135 0.000 1.140 176 L CA 1.601 56.315 54.840 -0.210 0.000 0.842 176 L CB -1.157 40.865 42.059 -0.062 0.000 0.953 176 L HN 0.585 nan 8.230 nan 0.000 0.452 177 G N -1.636 107.128 108.800 -0.060 0.000 2.211 177 G HA2 -0.186 3.774 3.960 0.000 0.000 0.201 177 G HA3 -0.186 3.774 3.960 0.000 0.000 0.201 177 G C 0.839 175.801 174.900 0.103 0.000 0.997 177 G CA -0.044 45.074 45.100 0.030 0.000 0.652 177 G HN 0.599 nan 8.290 nan 0.000 0.500 178 G N 0.584 109.445 108.800 0.102 0.000 2.785 178 G HA2 0.450 4.410 3.960 0.000 0.000 0.256 178 G HA3 0.450 4.410 3.960 0.000 0.000 0.256 178 G C -1.704 173.330 174.900 0.223 0.000 1.248 178 G CA 0.182 45.357 45.100 0.125 0.000 0.914 178 G HN 0.356 nan 8.290 nan 0.000 0.580 179 P HA 0.576 nan 4.420 nan 0.000 0.281 179 P C -0.788 176.664 177.300 0.252 0.000 1.249 179 P CA -0.342 62.803 63.100 0.075 0.000 0.810 179 P CB 0.957 32.680 31.700 0.039 0.000 1.008 180 F N -2.534 117.497 119.950 0.134 0.000 2.770 180 F HA 0.628 5.155 4.527 0.000 0.000 0.313 180 F C -1.534 174.391 175.800 0.207 0.000 1.154 180 F CA -1.038 57.085 58.000 0.206 0.000 0.923 180 F CB 0.763 39.937 39.000 0.290 0.000 1.301 180 F HN 0.269 nan 8.300 nan 0.000 0.449 181 S N 0.836 116.817 115.700 0.468 0.000 2.746 181 S HA 0.705 5.175 4.470 0.000 0.000 0.273 181 S C -3.274 171.509 174.600 0.304 0.000 1.172 181 S CA -1.256 57.107 58.200 0.272 0.000 1.116 181 S CB 1.115 64.409 63.200 0.157 0.000 1.057 181 S HN 0.544 nan 8.310 nan 0.000 0.483 182 P HA 0.324 nan 4.420 nan 0.000 0.275 182 P C -0.043 177.087 177.300 -0.284 0.000 1.228 182 P CA -0.527 62.084 63.100 -0.815 0.000 0.786 182 P CB 0.476 31.520 31.700 -1.093 0.000 0.927 183 N N 0.866 119.459 118.700 -0.178 0.000 2.204 183 N HA 0.061 4.801 4.740 0.000 0.000 0.219 183 N C 0.221 175.763 175.510 0.053 0.000 1.151 183 N CA -0.104 52.974 53.050 0.047 0.000 0.867 183 N CB -0.221 38.392 38.487 0.210 0.000 1.043 183 N HN 0.147 nan 8.380 nan 0.000 0.516 184 V N -0.747 119.159 119.914 -0.014 0.000 3.134 184 V HA 0.356 4.476 4.120 0.000 0.000 0.222 184 V C -0.344 175.786 176.094 0.060 0.000 1.247 184 V CA 0.228 62.568 62.300 0.067 0.000 1.281 184 V CB 0.088 31.985 31.823 0.123 0.000 1.169 184 V HN 0.036 nan 8.190 nan 0.000 0.512 185 L N 2.122 123.357 121.223 0.020 0.000 2.341 185 L HA 0.589 4.929 4.340 0.000 0.000 0.278 185 L C -0.604 176.274 176.870 0.014 0.000 1.005 185 L CA -0.011 54.877 54.840 0.080 0.000 0.818 185 L CB 1.254 43.424 42.059 0.185 0.000 1.259 185 L HN 0.206 nan 8.230 nan 0.000 0.418 186 N N 1.886 120.637 118.700 0.085 0.000 2.442 186 N HA 0.089 4.829 4.740 0.000 0.000 0.274 186 N C 0.434 176.073 175.510 0.215 0.000 1.002 186 N CA -0.497 52.612 53.050 0.100 0.000 0.910 186 N CB 1.121 39.633 38.487 0.041 0.000 1.244 186 N HN 0.689 nan 8.380 nan 0.000 0.492 187 W N 3.746 125.085 121.300 0.064 0.000 2.364 187 W HA -0.088 4.572 4.660 0.000 0.000 0.281 187 W C 0.719 177.268 176.519 0.050 0.000 1.219 187 W CA 0.726 58.119 57.345 0.081 0.000 1.220 187 W CB 0.444 29.976 29.460 0.120 0.000 1.127 187 W HN 0.565 nan 8.180 nan 0.000 0.556 188 R N -0.328 120.248 120.500 0.128 0.000 2.297 188 R HA 0.089 4.429 4.340 0.000 0.000 0.197 188 R C 0.481 176.767 176.300 -0.023 0.000 0.943 188 R CA 0.716 56.825 56.100 0.014 0.000 1.038 188 R CB 0.133 30.442 30.300 0.015 0.000 0.957 188 R HN -0.040 nan 8.270 nan 0.000 0.484 189 A N 0.769 123.586 122.820 -0.004 0.000 3.409 189 A HA 0.246 4.566 4.320 0.000 0.000 0.282 189 A C -1.293 176.308 177.584 0.028 0.000 1.064 189 A CA -0.605 51.433 52.037 0.003 0.000 0.889 189 A CB 0.295 19.303 19.000 0.014 0.000 1.251 189 A HN 0.098 nan 8.150 nan 0.000 0.538 190 L N 0.978 122.209 121.223 0.013 0.000 2.275 190 L HA 0.494 4.834 4.340 0.000 0.000 0.288 190 L C -0.143 176.836 176.870 0.180 0.000 1.046 190 L CA 0.146 55.037 54.840 0.084 0.000 0.805 190 L CB 0.903 42.935 42.059 -0.046 0.000 1.193 190 L HN 0.363 nan 8.230 nan 0.000 0.426 191 K N 6.426 126.924 120.400 0.163 0.000 2.264 191 K HA 0.444 4.764 4.320 0.000 0.000 0.277 191 K C -1.453 175.260 176.600 0.188 0.000 1.067 191 K CA -0.415 55.938 56.287 0.111 0.000 0.900 191 K CB 0.919 33.451 32.500 0.053 0.000 1.124 191 K HN 0.588 nan 8.250 nan 0.000 0.469 192 Y N -0.762 119.553 120.300 0.024 0.000 2.644 192 Y HA 0.555 5.106 4.550 0.000 0.000 0.338 192 Y C -1.133 174.756 175.900 -0.018 0.000 1.119 192 Y CA -1.360 56.754 58.100 0.024 0.000 1.060 192 Y CB 1.646 40.151 38.460 0.074 0.000 1.294 192 Y HN 0.463 nan 8.280 nan 0.000 0.472 193 E N 1.525 121.761 120.200 0.059 0.000 2.275 193 E HA 0.638 4.988 4.350 0.000 0.000 0.270 193 E C -2.021 174.543 176.600 -0.060 0.000 0.882 193 E CA -0.937 55.421 56.400 -0.071 0.000 0.758 193 E CB 2.605 32.268 29.700 -0.061 0.000 1.195 193 E HN 0.677 nan 8.360 nan 0.000 0.419 194 V N 3.226 123.071 119.914 -0.115 0.000 2.547 194 V HA 0.392 4.512 4.120 0.000 0.000 0.299 194 V C -0.470 175.427 176.094 -0.328 0.000 1.040 194 V CA -0.609 61.556 62.300 -0.224 0.000 0.913 194 V CB 1.658 33.389 31.823 -0.154 0.000 0.992 194 V HN 0.679 nan 8.190 nan 0.000 0.449 195 Q N 1.915 121.408 119.800 -0.512 0.000 2.285 195 Q HA 0.649 4.989 4.340 0.000 0.000 0.269 195 Q C -0.018 175.763 176.000 -0.364 0.000 1.030 195 Q CA 0.796 56.295 55.803 -0.507 0.000 0.788 195 Q CB 1.721 29.920 28.738 -0.899 0.000 1.266 195 Q HN 1.251 nan 8.270 nan 0.000 0.438 196 G N 2.863 111.532 108.800 -0.218 0.000 2.512 196 G HA2 -0.267 3.693 3.960 0.000 0.000 0.240 196 G HA3 -0.267 3.693 3.960 0.000 0.000 0.240 196 G C -0.678 174.089 174.900 -0.222 0.000 1.246 196 G CA -0.146 44.867 45.100 -0.146 0.000 0.919 196 G HN 0.586 nan 8.290 nan 0.000 0.577 197 E N 0.180 120.274 120.200 -0.177 0.000 1.972 197 E HA 0.507 4.858 4.350 0.000 0.000 0.292 197 E C -0.135 176.183 176.600 -0.471 0.000 1.193 197 E CA -0.010 56.219 56.400 -0.285 0.000 1.228 197 E CB 0.125 29.801 29.700 -0.040 0.000 1.167 197 E HN 0.700 nan 8.360 nan 0.000 0.479 198 V N 4.129 123.574 119.914 -0.782 0.000 2.588 198 V HA 0.513 4.633 4.120 0.000 0.000 0.304 198 V C -0.629 174.934 176.094 -0.886 0.000 1.042 198 V CA -0.808 61.021 62.300 -0.786 0.000 0.877 198 V CB 1.089 32.520 31.823 -0.654 0.000 0.996 198 V HN 0.300 nan 8.190 nan 0.000 0.425 199 F N 0.764 120.617 119.950 -0.161 0.000 2.579 199 F HA 0.660 5.187 4.527 0.000 0.000 0.324 199 F C 0.535 176.348 175.800 0.022 0.000 1.058 199 F CA -0.768 57.204 58.000 -0.046 0.000 0.944 199 F CB 2.190 41.161 39.000 -0.049 0.000 1.245 199 F HN 0.269 nan 8.300 nan 0.000 0.477 200 T N 3.169 117.858 114.554 0.226 0.000 2.756 200 T HA 0.459 4.809 4.350 0.000 0.000 0.290 200 T C -0.374 174.354 174.700 0.046 0.000 0.985 200 T CA -0.791 61.367 62.100 0.096 0.000 0.955 200 T CB 0.537 69.439 68.868 0.056 0.000 0.930 200 T HN 0.226 nan 8.240 nan 0.000 0.451 201 K N 2.944 123.342 120.400 -0.003 0.000 2.395 201 K HA 0.569 4.889 4.320 0.000 0.000 0.245 201 K C -2.926 173.621 176.600 -0.089 0.000 1.017 201 K CA -2.727 53.536 56.287 -0.040 0.000 0.852 201 K CB 1.239 33.714 32.500 -0.042 0.000 1.311 201 K HN 0.166 nan 8.250 nan 0.000 0.452 202 P HA 0.000 nan 4.420 nan 0.000 0.268 202 P C -0.498 176.655 177.300 -0.244 0.000 1.204 202 P CA -0.035 62.981 63.100 -0.140 0.000 0.768 202 P CB 0.282 31.912 31.700 -0.117 0.000 0.842 203 Q N 2.461 122.049 119.800 -0.353 0.000 2.392 203 Q HA 0.099 4.439 4.340 0.000 0.000 0.262 203 Q C 0.138 175.708 176.000 -0.717 0.000 1.003 203 Q CA -0.111 55.238 55.803 -0.756 0.000 0.888 203 Q CB 0.372 28.508 28.738 -1.003 0.000 1.260 203 Q HN 0.402 nan 8.270 nan 0.000 0.435 204 L N 0.410 121.116 121.223 -0.861 0.000 2.418 204 L HA 0.097 4.438 4.340 0.000 0.000 0.218 204 L C 0.356 177.053 176.870 -0.289 0.000 1.125 204 L CA -0.051 54.548 54.840 -0.402 0.000 0.835 204 L CB -0.232 41.755 42.059 -0.119 0.000 0.953 204 L HN 0.711 nan 8.230 nan 0.000 0.454 205 W N -0.305 120.896 121.300 -0.164 0.000 2.359 205 W HA 0.591 5.251 4.660 0.000 0.000 0.344 205 W C -2.336 174.054 176.519 -0.215 0.000 1.170 205 W CA -2.921 54.273 57.345 -0.252 0.000 1.296 205 W CB -1.295 27.886 29.460 -0.466 0.000 1.197 205 W HN -0.337 nan 8.180 nan 0.000 0.618 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.105 63.100 0.009 0.000 0.800 206 P CB 0.000 31.693 31.700 -0.012 0.000 0.726