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 1lr5_1_D DATA FIRST_RESID 1 DATA SEQUENCE ScVRDNSLVR DISQMPQSSY GIEGLSHITV AGALNHGMKE VEVWLQTISP DATA SEQUENCE GQRTPIHRHS CEEVFTVLKG KGTLLMGSSS LKYPGQPQEI PFFQNTTFSI DATA SEQUENCE PVNDPHQVWN SDEHEDLQVL VIISRPPAKI FLYDDWSMPH TAAVLKFPFV DATA SEQUENCE WDEDcFEAAK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.643 174.600 0.071 0.000 1.055 1 S CA 0.000 58.229 58.200 0.048 0.000 1.107 1 S CB 0.000 63.222 63.200 0.037 0.000 0.593 2 c N 3.338 121.968 118.600 0.051 0.000 2.281 2 c HA 0.794 5.364 4.570 0.000 0.000 0.323 2 c C -0.577 173.536 174.090 0.038 0.000 1.270 2 c CA -0.109 56.250 56.329 0.049 0.000 1.559 2 c CB -1.135 41.393 42.510 0.030 0.000 2.239 2 c HN 0.617 nan 8.230 nan 0.000 0.488 3 V N 8.474 128.415 119.914 0.044 0.000 2.311 3 V HA 0.433 4.553 4.120 0.000 0.000 0.275 3 V C 0.347 176.453 176.094 0.021 0.000 1.022 3 V CA -0.284 62.042 62.300 0.043 0.000 0.830 3 V CB 0.614 32.478 31.823 0.068 0.000 1.012 3 V HN 0.864 nan 8.190 nan 0.000 0.452 4 R N 3.020 123.531 120.500 0.020 0.000 2.459 4 R HA 0.620 4.960 4.340 0.000 0.000 0.281 4 R C -0.723 175.621 176.300 0.074 0.000 1.050 4 R CA -0.462 55.646 56.100 0.014 0.000 1.055 4 R CB 0.838 31.145 30.300 0.012 0.000 1.045 4 R HN 0.672 nan 8.270 nan 0.000 0.495 5 D N 0.750 121.235 120.400 0.142 0.000 2.484 5 D HA -0.006 4.634 4.640 0.000 0.000 0.206 5 D C -0.820 175.601 176.300 0.202 0.000 1.322 5 D CA -0.521 53.584 54.000 0.175 0.000 0.913 5 D CB 0.638 41.552 40.800 0.189 0.000 1.559 5 D HN 0.754 nan 8.370 nan 0.000 0.565 6 N N 1.345 120.112 118.700 0.112 0.000 2.251 6 N HA 0.070 4.810 4.740 0.000 0.000 0.217 6 N C -0.281 175.258 175.510 0.048 0.000 1.124 6 N CA -0.596 52.508 53.050 0.090 0.000 0.843 6 N CB 0.468 38.994 38.487 0.065 0.000 1.024 6 N HN -0.016 nan 8.380 nan 0.000 0.501 7 S N 1.184 116.907 115.700 0.040 0.000 2.552 7 S HA -0.024 4.446 4.470 0.000 0.000 0.289 7 S C 1.233 175.830 174.600 -0.005 0.000 1.304 7 S CA -0.610 57.599 58.200 0.015 0.000 1.063 7 S CB 0.984 64.191 63.200 0.012 0.000 0.848 7 S HN 0.352 nan 8.310 nan 0.000 0.499 8 L N 5.940 127.159 121.223 -0.007 0.000 1.994 8 L HA 0.048 4.388 4.340 0.000 0.000 0.208 8 L C 0.431 177.283 176.870 -0.030 0.000 1.071 8 L CA 1.889 56.719 54.840 -0.016 0.000 0.745 8 L CB -0.151 41.902 42.059 -0.011 0.000 0.892 8 L HN 0.487 nan 8.230 nan 0.000 0.431 9 V N 1.630 121.528 119.914 -0.026 0.000 2.398 9 V HA 0.438 4.558 4.120 0.000 0.000 0.286 9 V C -0.095 175.977 176.094 -0.038 0.000 1.026 9 V CA -0.566 61.713 62.300 -0.034 0.000 0.868 9 V CB 1.272 33.080 31.823 -0.025 0.000 0.982 9 V HN 0.256 nan 8.190 nan 0.000 0.443 10 R N 2.292 122.758 120.500 -0.057 0.000 2.686 10 R HA 0.433 4.773 4.340 0.000 0.000 0.286 10 R C -1.203 175.069 176.300 -0.047 0.000 0.969 10 R CA -0.911 55.156 56.100 -0.056 0.000 0.898 10 R CB 2.151 32.391 30.300 -0.099 0.000 1.183 10 R HN 0.653 nan 8.270 nan 0.000 0.456 11 D N 3.099 123.482 120.400 -0.027 0.000 2.339 11 D HA 0.115 4.755 4.640 0.000 0.000 0.241 11 D C 1.058 177.348 176.300 -0.017 0.000 1.183 11 D CA -0.187 53.801 54.000 -0.020 0.000 0.859 11 D CB 0.782 41.576 40.800 -0.010 0.000 1.067 11 D HN 0.502 nan 8.370 nan 0.000 0.484 12 I N 2.333 122.888 120.570 -0.024 0.000 2.264 12 I HA -0.306 3.864 4.170 0.000 0.000 0.248 12 I C 2.299 178.412 176.117 -0.006 0.000 1.111 12 I CA 1.162 62.450 61.300 -0.020 0.000 1.382 12 I CB -0.208 37.775 38.000 -0.029 0.000 1.060 12 I HN 0.417 nan 8.210 nan 0.000 0.418 13 S N 0.152 115.848 115.700 -0.006 0.000 2.442 13 S HA -0.169 4.301 4.470 0.000 0.000 0.236 13 S C 1.741 176.345 174.600 0.006 0.000 1.007 13 S CA 0.811 59.011 58.200 -0.000 0.000 0.965 13 S CB -0.137 63.062 63.200 -0.001 0.000 0.773 13 S HN 0.444 nan 8.310 nan 0.000 0.504 14 Q N 0.320 120.126 119.800 0.009 0.000 2.282 14 Q HA 0.403 4.743 4.340 0.000 0.000 0.206 14 Q C 0.226 176.243 176.000 0.029 0.000 0.878 14 Q CA 0.099 55.912 55.803 0.016 0.000 0.944 14 Q CB -0.020 28.727 28.738 0.014 0.000 1.100 14 Q HN 0.660 nan 8.270 nan 0.000 0.509 15 M N 1.853 121.474 119.600 0.035 0.000 2.241 15 M HA 0.232 4.712 4.480 0.000 0.000 0.335 15 M C -2.012 174.326 176.300 0.063 0.000 1.122 15 M CA -1.655 53.683 55.300 0.065 0.000 1.164 15 M CB -0.198 32.450 32.600 0.080 0.000 1.459 15 M HN -0.258 nan 8.290 nan 0.000 0.461 16 P HA -0.065 nan 4.420 nan 0.000 0.261 16 P C -1.233 176.115 177.300 0.080 0.000 1.183 16 P CA 0.358 63.501 63.100 0.073 0.000 0.761 16 P CB 0.267 32.028 31.700 0.102 0.000 0.785 17 Q N 2.191 122.013 119.800 0.037 0.000 2.340 17 Q HA 0.615 4.955 4.340 0.000 0.000 0.268 17 Q C -1.155 174.825 176.000 -0.033 0.000 1.031 17 Q CA -0.562 55.264 55.803 0.038 0.000 0.804 17 Q CB 1.400 30.151 28.738 0.021 0.000 1.286 17 Q HN 0.402 nan 8.270 nan 0.000 0.448 18 S N 0.944 116.610 115.700 -0.056 0.000 2.607 18 S HA 0.333 4.803 4.470 0.000 0.000 0.273 18 S C 0.185 174.723 174.600 -0.103 0.000 1.148 18 S CA 0.020 58.059 58.200 -0.269 0.000 0.833 18 S CB 1.581 64.261 63.200 -0.867 0.000 1.130 18 S HN 0.751 nan 8.310 nan 0.000 0.470 19 S N 1.433 117.085 115.700 -0.079 0.000 2.496 19 S HA 0.115 4.585 4.470 0.000 0.000 0.224 19 S C 0.375 175.081 174.600 0.176 0.000 0.996 19 S CA 0.500 58.753 58.200 0.088 0.000 0.927 19 S CB -0.850 62.383 63.200 0.055 0.000 0.774 19 S HN 0.977 nan 8.310 nan 0.000 0.524 20 Y N 1.497 121.828 120.300 0.051 0.000 3.491 20 Y HA -0.198 4.352 4.550 -0.000 0.000 0.215 20 Y C 1.496 177.376 175.900 -0.033 0.000 1.219 20 Y CA 0.623 58.724 58.100 0.003 0.000 1.485 20 Y CB -2.008 36.451 38.460 -0.001 0.000 1.450 20 Y HN 0.604 nan 8.280 nan 0.000 0.603 21 G N -0.566 108.261 108.800 0.044 0.000 2.184 21 G HA2 -0.346 3.614 3.960 0.000 0.000 0.264 21 G HA3 -0.346 3.614 3.960 0.000 0.000 0.264 21 G C 0.191 175.114 174.900 0.039 0.000 0.975 21 G CA 0.137 45.251 45.100 0.023 0.000 0.642 21 G HN 0.546 nan 8.290 nan 0.000 0.536 22 I N 2.016 122.637 120.570 0.085 0.000 2.308 22 I HA 0.196 4.366 4.170 0.000 0.000 0.293 22 I C 0.342 176.519 176.117 0.099 0.000 1.078 22 I CA -0.774 60.585 61.300 0.098 0.000 1.292 22 I CB 0.688 38.783 38.000 0.158 0.000 1.423 22 I HN 0.005 nan 8.210 nan 0.000 0.493 23 E N 5.164 125.410 120.200 0.076 0.000 2.529 23 E HA -0.009 4.341 4.350 0.000 0.000 0.259 23 E C 1.219 177.877 176.600 0.097 0.000 0.966 23 E CA 0.898 57.342 56.400 0.073 0.000 0.937 23 E CB 0.581 30.317 29.700 0.060 0.000 0.923 23 E HN 0.943 nan 8.360 nan 0.000 0.468 24 G N 2.142 110.996 108.800 0.090 0.000 2.184 24 G HA2 -0.306 3.654 3.960 0.000 0.000 0.264 24 G HA3 -0.306 3.654 3.960 0.000 0.000 0.264 24 G C 0.066 175.040 174.900 0.123 0.000 0.975 24 G CA 0.558 45.719 45.100 0.102 0.000 0.642 24 G HN 0.422 nan 8.290 nan 0.000 0.536 25 L N 0.911 122.217 121.223 0.138 0.000 2.360 25 L HA 0.870 5.210 4.340 0.000 0.000 0.271 25 L C 0.125 177.084 176.870 0.149 0.000 1.057 25 L CA -0.136 54.805 54.840 0.168 0.000 0.803 25 L CB 2.165 44.358 42.059 0.223 0.000 1.207 25 L HN 0.281 nan 8.230 nan 0.000 0.445 26 S N 3.253 119.041 115.700 0.147 0.000 2.647 26 S HA 0.449 4.919 4.470 0.000 0.000 0.300 26 S C -1.454 173.232 174.600 0.143 0.000 1.129 26 S CA -0.547 57.727 58.200 0.123 0.000 1.029 26 S CB 0.118 63.362 63.200 0.074 0.000 1.007 26 S HN 0.840 nan 8.310 nan 0.000 0.484 27 H N 4.962 124.072 119.070 0.068 0.000 2.600 27 H HA 0.605 5.161 4.556 -0.000 0.000 0.357 27 H C -1.453 173.892 175.328 0.028 0.000 1.106 27 H CA -0.553 55.490 56.048 -0.008 0.000 1.193 27 H CB 1.244 30.990 29.762 -0.026 0.000 1.594 27 H HN 0.609 nan 8.280 nan 0.000 0.526 28 I N 3.514 123.785 120.570 -0.498 0.000 2.499 28 I HA 0.065 4.235 4.170 0.000 0.000 0.288 28 I C 0.005 175.867 176.117 -0.425 0.000 1.048 28 I CA -0.575 60.582 61.300 -0.237 0.000 1.062 28 I CB 2.233 40.174 38.000 -0.098 0.000 1.238 28 I HN 0.501 nan 8.210 nan 0.000 0.426 29 T N 5.645 120.171 114.554 -0.047 0.000 2.738 29 T HA 0.110 4.460 4.350 0.000 0.000 0.294 29 T C 1.295 176.117 174.700 0.204 0.000 0.914 29 T CA -0.243 61.947 62.100 0.151 0.000 1.052 29 T CB 0.970 70.028 68.868 0.317 0.000 0.897 29 T HN 0.325 nan 8.240 nan 0.000 0.522 30 V N 2.614 122.591 119.914 0.105 0.000 2.379 30 V HA 0.113 4.233 4.120 0.000 0.000 0.245 30 V C 1.258 177.339 176.094 -0.022 0.000 1.044 30 V CA 1.411 63.725 62.300 0.024 0.000 1.036 30 V CB -0.295 31.507 31.823 -0.035 0.000 0.664 30 V HN 0.961 nan 8.190 nan 0.000 0.453 31 A N -0.772 122.098 122.820 0.082 0.000 2.530 31 A HA 0.730 5.050 4.320 0.000 0.000 0.279 31 A C -0.222 177.515 177.584 0.254 0.000 1.109 31 A CA 0.271 52.361 52.037 0.088 0.000 0.763 31 A CB 0.947 19.930 19.000 -0.029 0.000 1.257 31 A HN 0.415 nan 8.150 nan 0.000 0.424 32 G N -0.303 108.795 108.800 0.496 0.000 2.733 32 G HA2 0.695 4.655 3.960 0.000 0.000 0.288 32 G HA3 0.695 4.655 3.960 0.000 0.000 0.288 32 G C 0.725 175.735 174.900 0.183 0.000 1.373 32 G CA 0.217 45.481 45.100 0.273 0.000 0.895 32 G HN 1.333 nan 8.290 nan 0.000 0.479 33 A N -0.415 122.500 122.820 0.157 0.000 1.835 33 A HA 0.063 4.383 4.320 0.000 0.000 0.215 33 A C 2.307 179.947 177.584 0.093 0.000 1.199 33 A CA 1.558 53.670 52.037 0.124 0.000 0.615 33 A CB -0.778 18.308 19.000 0.144 0.000 0.838 33 A HN 0.508 nan 8.150 nan 0.000 0.444 34 L N -0.433 120.850 121.223 0.100 0.000 2.109 34 L HA -0.111 4.229 4.340 0.000 0.000 0.207 34 L C 2.319 179.173 176.870 -0.027 0.000 1.086 34 L CA 0.952 55.828 54.840 0.060 0.000 0.760 34 L CB -0.466 41.654 42.059 0.102 0.000 0.910 34 L HN 0.441 nan 8.230 nan 0.000 0.437 35 N N -0.559 118.060 118.700 -0.136 0.000 2.250 35 N HA -0.093 4.647 4.740 0.000 0.000 0.181 35 N C 1.106 176.379 175.510 -0.395 0.000 1.017 35 N CA 1.222 54.039 53.050 -0.388 0.000 0.866 35 N CB 0.103 38.080 38.487 -0.849 0.000 0.985 35 N HN 0.532 nan 8.380 nan 0.000 0.429 36 H N -2.024 117.090 119.070 0.073 0.000 3.058 36 H HA 0.328 4.884 4.556 -0.000 0.000 0.266 36 H C 0.972 176.325 175.328 0.042 0.000 1.135 36 H CA 0.382 56.461 56.048 0.052 0.000 1.174 36 H CB 1.219 31.009 29.762 0.047 0.000 1.581 36 H HN 0.211 nan 8.280 nan 0.000 0.553 37 G N 0.846 109.715 108.800 0.116 0.000 2.159 37 G HA2 -0.262 3.698 3.960 0.000 0.000 0.227 37 G HA3 -0.262 3.698 3.960 0.000 0.000 0.227 37 G C 0.211 175.158 174.900 0.077 0.000 0.986 37 G CA -0.163 44.986 45.100 0.081 0.000 0.651 37 G HN 0.006 nan 8.290 nan 0.000 0.523 38 M N -0.236 119.420 119.600 0.094 0.000 2.252 38 M HA 0.301 4.781 4.480 0.000 0.000 0.321 38 M C 1.402 177.734 176.300 0.053 0.000 1.070 38 M CA 0.833 56.172 55.300 0.065 0.000 1.143 38 M CB 0.468 33.109 32.600 0.069 0.000 1.498 38 M HN 0.250 nan 8.290 nan 0.000 0.445 39 K N 0.610 121.029 120.400 0.032 0.000 2.474 39 K HA 0.150 4.470 4.320 0.000 0.000 0.204 39 K C 0.747 177.356 176.600 0.015 0.000 1.220 39 K CA 0.270 56.574 56.287 0.028 0.000 0.966 39 K CB 0.983 33.497 32.500 0.022 0.000 1.049 39 K HN 0.639 nan 8.250 nan 0.000 0.554 40 E N 0.268 120.468 120.200 -0.000 0.000 2.536 40 E HA 0.047 4.397 4.350 0.000 0.000 0.220 40 E C -0.262 176.313 176.600 -0.042 0.000 0.876 40 E CA -0.030 56.359 56.400 -0.018 0.000 1.190 40 E CB 1.742 31.431 29.700 -0.019 0.000 1.191 40 E HN 0.020 nan 8.360 nan 0.000 0.557 41 V N -0.897 118.989 119.914 -0.047 0.000 3.007 41 V HA 0.675 4.795 4.120 0.000 0.000 0.311 41 V C -1.190 174.851 176.094 -0.089 0.000 1.120 41 V CA -0.889 61.358 62.300 -0.090 0.000 0.980 41 V CB 2.346 34.112 31.823 -0.095 0.000 1.033 41 V HN 0.101 nan 8.190 nan 0.000 0.429 42 E N 1.698 121.794 120.200 -0.173 0.000 2.321 42 E HA 0.716 5.066 4.350 0.000 0.000 0.278 42 E C -2.150 174.236 176.600 -0.358 0.000 0.902 42 E CA -0.707 55.590 56.400 -0.171 0.000 0.758 42 E CB 2.673 32.314 29.700 -0.099 0.000 1.213 42 E HN 0.763 nan 8.360 nan 0.000 0.426 43 V N 4.216 123.980 119.914 -0.249 0.000 2.448 43 V HA 0.516 4.636 4.120 0.000 0.000 0.295 43 V C -0.771 175.246 176.094 -0.129 0.000 1.025 43 V CA -0.665 61.471 62.300 -0.274 0.000 0.859 43 V CB 1.025 32.759 31.823 -0.147 0.000 0.988 43 V HN 0.586 nan 8.190 nan 0.000 0.431 44 W N 4.387 125.556 121.300 -0.219 0.000 2.706 44 W HA 0.732 5.392 4.660 -0.000 0.000 0.346 44 W C -0.652 175.674 176.519 -0.321 0.000 1.071 44 W CA -1.555 55.584 57.345 -0.343 0.000 1.206 44 W CB 1.772 30.987 29.460 -0.408 0.000 1.413 44 W HN 0.389 nan 8.180 nan 0.000 0.542 45 L N 2.418 123.556 121.223 -0.142 0.000 2.325 45 L HA 0.479 4.819 4.340 0.000 0.000 0.281 45 L C -0.542 176.235 176.870 -0.155 0.000 1.004 45 L CA -0.125 54.648 54.840 -0.112 0.000 0.823 45 L CB 1.172 43.177 42.059 -0.090 0.000 1.236 45 L HN 0.415 nan 8.230 nan 0.000 0.415 46 Q N 3.066 122.843 119.800 -0.038 0.000 2.372 46 Q HA 0.576 4.916 4.340 0.000 0.000 0.273 46 Q C -1.222 174.826 176.000 0.081 0.000 1.078 46 Q CA -0.813 54.997 55.803 0.013 0.000 0.806 46 Q CB 2.606 31.398 28.738 0.089 0.000 1.332 46 Q HN 0.594 nan 8.270 nan 0.000 0.435 47 T N 2.404 117.012 114.554 0.091 0.000 2.807 47 T HA 0.597 4.947 4.350 0.000 0.000 0.279 47 T C -0.487 174.297 174.700 0.140 0.000 0.993 47 T CA -0.400 61.765 62.100 0.109 0.000 0.970 47 T CB 0.599 69.513 68.868 0.077 0.000 0.950 47 T HN 0.347 nan 8.240 nan 0.000 0.441 48 I N 3.152 123.819 120.570 0.162 0.000 2.410 48 I HA 0.303 4.473 4.170 0.000 0.000 0.286 48 I C 0.773 176.983 176.117 0.154 0.000 1.009 48 I CA -0.747 60.663 61.300 0.183 0.000 1.111 48 I CB 1.787 39.931 38.000 0.240 0.000 1.262 48 I HN 0.671 nan 8.210 nan 0.000 0.443 49 S N 6.297 122.079 115.700 0.137 0.000 2.600 49 S HA 0.429 4.899 4.470 0.000 0.000 0.265 49 S C -2.569 172.105 174.600 0.124 0.000 1.325 49 S CA -1.243 57.023 58.200 0.111 0.000 1.002 49 S CB 0.388 63.643 63.200 0.093 0.000 0.921 49 S HN 0.276 nan 8.310 nan 0.000 0.554 50 P HA 0.197 nan 4.420 nan 0.000 0.262 50 P C 1.086 178.471 177.300 0.142 0.000 1.182 50 P CA 1.539 64.700 63.100 0.101 0.000 0.761 50 P CB -0.068 31.684 31.700 0.087 0.000 0.795 51 G N 1.198 110.106 108.800 0.179 0.000 2.184 51 G HA2 -0.231 3.729 3.960 0.000 0.000 0.264 51 G HA3 -0.231 3.729 3.960 0.000 0.000 0.264 51 G C 0.196 175.326 174.900 0.384 0.000 0.975 51 G CA -0.165 45.129 45.100 0.323 0.000 0.642 51 G HN 0.525 nan 8.290 nan 0.000 0.536 52 Q N 0.060 120.045 119.800 0.307 0.000 2.312 52 Q HA 0.673 5.013 4.340 0.000 0.000 0.236 52 Q C 0.700 176.928 176.000 0.381 0.000 0.965 52 Q CA 0.081 56.051 55.803 0.280 0.000 0.894 52 Q CB 0.919 29.785 28.738 0.213 0.000 1.225 52 Q HN 0.608 nan 8.270 nan 0.000 0.478 53 R N -0.178 120.489 120.500 0.277 0.000 2.744 53 R HA 0.434 4.774 4.340 0.000 0.000 0.279 53 R C -0.120 176.325 176.300 0.242 0.000 0.977 53 R CA -0.561 55.707 56.100 0.280 0.000 0.906 53 R CB 1.641 32.016 30.300 0.126 0.000 1.197 53 R HN 0.746 nan 8.270 nan 0.000 0.463 54 T N -0.339 114.389 114.554 0.291 0.000 2.788 54 T HA 0.370 4.720 4.350 0.000 0.000 0.287 54 T C -2.174 172.658 174.700 0.220 0.000 1.007 54 T CA -1.583 60.685 62.100 0.279 0.000 1.005 54 T CB 0.832 69.925 68.868 0.375 0.000 1.012 54 T HN 0.185 nan 8.240 nan 0.000 0.530 55 P HA 0.295 nan 4.420 nan 0.000 0.272 55 P C -0.347 177.068 177.300 0.193 0.000 1.240 55 P CA -0.506 62.680 63.100 0.144 0.000 0.791 55 P CB 0.208 31.992 31.700 0.140 0.000 0.978 56 I N 2.979 123.553 120.570 0.006 0.000 2.379 56 I HA 0.196 4.366 4.170 0.000 0.000 0.290 56 I C 0.979 177.113 176.117 0.027 0.000 1.063 56 I CA 0.092 61.254 61.300 -0.229 0.000 1.351 56 I CB -0.186 37.389 38.000 -0.708 0.000 1.410 56 I HN 0.496 nan 8.210 nan 0.000 0.505 57 H N 6.188 125.161 119.070 -0.162 0.000 2.966 57 H HA 0.751 5.307 4.556 -0.000 0.000 0.330 57 H C -1.345 173.943 175.328 -0.065 0.000 1.292 57 H CA -1.333 54.734 56.048 0.031 0.000 1.127 57 H CB 1.567 31.308 29.762 -0.036 0.000 1.863 57 H HN 0.632 nan 8.280 nan 0.000 0.543 58 R N 0.046 120.652 120.500 0.176 0.000 2.836 58 R HA 0.635 4.975 4.340 0.000 0.000 0.269 58 R C -1.775 174.594 176.300 0.116 0.000 1.010 58 R CA -0.953 55.179 56.100 0.053 0.000 0.930 58 R CB 1.977 32.413 30.300 0.225 0.000 1.218 58 R HN 0.872 nan 8.270 nan 0.000 0.473 59 H N -2.180 117.109 119.070 0.365 0.000 3.086 59 H HA 0.302 4.858 4.556 0.000 0.000 0.353 59 H C -1.491 173.958 175.328 0.202 0.000 1.134 59 H CA -1.143 55.088 56.048 0.306 0.000 1.248 59 H CB 1.431 31.364 29.762 0.286 0.000 1.878 59 H HN 0.584 nan 8.280 nan 0.000 0.527 60 S N 1.977 117.870 115.700 0.322 0.000 3.919 60 S HA 0.510 4.980 4.470 0.000 0.000 0.245 60 S C -0.127 174.560 174.600 0.145 0.000 1.344 60 S CA 0.252 58.565 58.200 0.189 0.000 0.896 60 S CB -1.848 61.426 63.200 0.124 0.000 1.557 60 S HN 0.903 nan 8.310 nan 0.000 0.468 61 C N 1.646 121.048 119.300 0.170 0.000 3.275 61 C HA 0.606 5.066 4.460 0.000 0.000 0.340 61 C C -0.703 174.324 174.990 0.061 0.000 1.366 61 C CA -1.193 57.860 59.018 0.058 0.000 1.227 61 C CB 0.543 28.263 27.740 -0.033 0.000 1.512 61 C HN 0.587 nan 8.230 nan 0.000 0.461 62 E N 0.660 120.852 120.200 -0.012 0.000 2.319 62 E HA 0.552 4.902 4.350 0.000 0.000 0.268 62 E C -0.617 175.935 176.600 -0.080 0.000 1.050 62 E CA -0.031 56.360 56.400 -0.016 0.000 0.878 62 E CB 1.212 30.889 29.700 -0.039 0.000 1.066 62 E HN 0.699 nan 8.360 nan 0.000 0.406 63 E N 1.441 121.615 120.200 -0.043 0.000 2.307 63 E HA 0.300 4.650 4.350 0.000 0.000 0.280 63 E C -1.946 174.604 176.600 -0.084 0.000 0.900 63 E CA -0.458 55.867 56.400 -0.127 0.000 0.790 63 E CB 1.547 31.238 29.700 -0.016 0.000 1.261 63 E HN 0.167 nan 8.360 nan 0.000 0.405 64 V N 5.136 124.916 119.914 -0.224 0.000 2.487 64 V HA 0.493 4.613 4.120 0.000 0.000 0.298 64 V C -0.826 175.041 176.094 -0.378 0.000 1.028 64 V CA -0.611 61.574 62.300 -0.192 0.000 0.860 64 V CB 1.005 32.722 31.823 -0.178 0.000 0.991 64 V HN 0.553 nan 8.190 nan 0.000 0.427 65 F N 2.435 122.092 119.950 -0.489 0.000 2.421 65 F HA 0.667 5.194 4.527 0.000 0.000 0.337 65 F C 0.704 176.133 175.800 -0.618 0.000 1.105 65 F CA -0.569 57.044 58.000 -0.644 0.000 1.049 65 F CB 2.055 40.327 39.000 -1.214 0.000 1.139 65 F HN 0.498 nan 8.300 nan 0.000 0.479 66 T N -0.249 114.160 114.554 -0.243 0.000 2.841 66 T HA 0.639 4.989 4.350 0.000 0.000 0.285 66 T C -0.982 173.649 174.700 -0.116 0.000 0.991 66 T CA -0.823 61.166 62.100 -0.186 0.000 0.966 66 T CB 1.039 69.830 68.868 -0.128 0.000 0.962 66 T HN 0.287 nan 8.240 nan 0.000 0.438 67 V N 5.780 125.640 119.914 -0.090 0.000 2.368 67 V HA 0.229 4.349 4.120 0.000 0.000 0.266 67 V C 1.305 177.424 176.094 0.042 0.000 1.045 67 V CA -0.434 61.872 62.300 0.010 0.000 0.899 67 V CB 0.340 32.213 31.823 0.084 0.000 1.006 67 V HN 0.923 nan 8.190 nan 0.000 0.470 68 L N 3.661 124.914 121.223 0.049 0.000 2.162 68 L HA 0.167 4.507 4.340 0.000 0.000 0.205 68 L C 0.795 177.708 176.870 0.071 0.000 1.086 68 L CA 1.163 56.030 54.840 0.046 0.000 0.778 68 L CB -0.035 42.044 42.059 0.032 0.000 0.928 68 L HN 0.552 nan 8.230 nan 0.000 0.446 69 K N -1.078 119.379 120.400 0.095 0.000 2.546 69 K HA 0.552 4.872 4.320 0.000 0.000 0.264 69 K C -0.334 176.347 176.600 0.135 0.000 0.937 69 K CA -0.178 56.170 56.287 0.101 0.000 0.833 69 K CB 2.469 35.016 32.500 0.077 0.000 1.378 69 K HN 0.061 nan 8.250 nan 0.000 0.432 70 G N 1.675 110.556 108.800 0.135 0.000 2.681 70 G HA2 -0.207 3.753 3.960 0.000 0.000 0.220 70 G HA3 -0.207 3.753 3.960 0.000 0.000 0.220 70 G C -1.257 173.756 174.900 0.188 0.000 1.353 70 G CA -0.508 44.677 45.100 0.142 0.000 0.872 70 G HN 0.471 nan 8.290 nan 0.000 0.557 71 K N -1.178 119.301 120.400 0.131 0.000 2.548 71 K HA 0.834 5.154 4.320 0.000 0.000 0.282 71 K C 0.365 176.824 176.600 -0.235 0.000 1.006 71 K CA 0.058 56.375 56.287 0.049 0.000 0.892 71 K CB 1.921 34.423 32.500 0.004 0.000 1.499 71 K HN 1.897 nan 8.250 nan 0.000 0.433 72 G N -0.584 107.719 108.800 -0.829 0.000 2.428 72 G HA2 0.463 4.423 3.960 0.000 0.000 0.305 72 G HA3 0.463 4.423 3.960 0.000 0.000 0.305 72 G C -1.599 172.427 174.900 -1.458 0.000 1.260 72 G CA -0.583 43.862 45.100 -1.091 0.000 0.853 72 G HN 0.384 nan 8.290 nan 0.000 0.480 73 T N 0.545 114.541 114.554 -0.930 0.000 2.879 73 T HA 0.523 4.873 4.350 0.000 0.000 0.290 73 T C -1.119 173.608 174.700 0.045 0.000 0.993 73 T CA -0.317 61.520 62.100 -0.439 0.000 0.975 73 T CB 1.737 70.489 68.868 -0.194 0.000 0.981 73 T HN 0.702 nan 8.240 nan 0.000 0.439 74 L N 4.764 126.035 121.223 0.081 0.000 2.275 74 L HA 0.579 4.919 4.340 0.000 0.000 0.288 74 L C -1.117 175.781 176.870 0.047 0.000 1.046 74 L CA -0.384 54.482 54.840 0.044 0.000 0.805 74 L CB 0.236 42.077 42.059 -0.363 0.000 1.193 74 L HN 0.563 nan 8.230 nan 0.000 0.426 75 L N 6.487 127.793 121.223 0.139 0.000 2.296 75 L HA 0.532 4.872 4.340 0.000 0.000 0.286 75 L C -0.326 176.624 176.870 0.133 0.000 1.023 75 L CA -0.300 54.594 54.840 0.090 0.000 0.812 75 L CB 1.498 43.680 42.059 0.205 0.000 1.223 75 L HN 0.635 nan 8.230 nan 0.000 0.421 76 M N 2.108 121.685 119.600 -0.038 0.000 2.326 76 M HA 0.509 4.989 4.480 0.000 0.000 0.292 76 M C -0.070 176.204 176.300 -0.044 0.000 1.081 76 M CA -0.251 55.081 55.300 0.054 0.000 0.919 76 M CB 2.570 35.179 32.600 0.015 0.000 1.634 76 M HN 0.715 nan 8.290 nan 0.000 0.451 77 G N 1.163 110.043 108.800 0.134 0.000 3.075 77 G HA2 0.694 4.654 3.960 0.000 0.000 0.253 77 G HA3 0.694 4.654 3.960 0.000 0.000 0.253 77 G C -0.911 174.053 174.900 0.107 0.000 1.353 77 G CA -0.403 44.755 45.100 0.096 0.000 1.051 77 G HN 0.672 nan 8.290 nan 0.000 0.553 78 S N -1.736 114.040 115.700 0.127 0.000 2.593 78 S HA 0.490 4.960 4.470 0.000 0.000 0.297 78 S C 0.966 175.654 174.600 0.146 0.000 1.112 78 S CA 0.470 58.730 58.200 0.101 0.000 1.043 78 S CB 1.847 65.086 63.200 0.064 0.000 1.054 78 S HN 1.194 nan 8.310 nan 0.000 0.516 79 S N 1.082 116.786 115.700 0.006 0.000 2.535 79 S HA 0.047 4.517 4.470 0.000 0.000 0.214 79 S C 1.439 175.951 174.600 -0.146 0.000 0.980 79 S CA 0.377 58.452 58.200 -0.210 0.000 0.907 79 S CB -0.544 62.556 63.200 -0.166 0.000 0.790 79 S HN 0.921 nan 8.310 nan 0.000 0.510 80 S N 1.215 116.915 115.700 0.000 0.000 2.470 80 S HA 0.364 4.834 4.470 0.000 0.000 0.222 80 S C 0.712 175.339 174.600 0.045 0.000 1.024 80 S CA -0.463 57.741 58.200 0.008 0.000 0.931 80 S CB -0.553 62.644 63.200 -0.005 0.000 0.791 80 S HN 0.439 nan 8.310 nan 0.000 0.513 81 L N 1.076 122.340 121.223 0.069 0.000 2.490 81 L HA 0.389 4.729 4.340 0.000 0.000 0.245 81 L C 1.607 178.478 176.870 0.002 0.000 1.185 81 L CA -0.978 53.842 54.840 -0.033 0.000 0.813 81 L CB 0.285 42.257 42.059 -0.145 0.000 1.233 81 L HN -0.075 nan 8.230 nan 0.000 0.489 82 K N 0.030 120.328 120.400 -0.169 0.000 2.283 82 K HA -0.044 4.276 4.320 0.000 0.000 0.202 82 K C -0.280 176.171 176.600 -0.248 0.000 1.048 82 K CA 1.090 57.313 56.287 -0.107 0.000 0.948 82 K CB -0.328 32.128 32.500 -0.074 0.000 0.742 82 K HN 0.490 nan 8.250 nan 0.000 0.458 83 Y N -3.702 116.451 120.300 -0.246 0.000 2.638 83 Y HA 0.390 4.940 4.550 0.000 0.000 0.339 83 Y C -2.209 173.525 175.900 -0.276 0.000 1.084 83 Y CA -3.101 54.733 58.100 -0.442 0.000 1.068 83 Y CB 0.292 38.657 38.460 -0.157 0.000 1.294 83 Y HN -0.295 nan 8.280 nan 0.000 0.480 84 P HA -0.001 nan 4.420 nan 0.000 0.216 84 P C 0.417 177.871 177.300 0.256 0.000 1.153 84 P CA 2.675 65.917 63.100 0.237 0.000 0.858 84 P CB -0.065 31.783 31.700 0.248 0.000 0.789 85 G N -1.291 107.727 108.800 0.362 0.000 2.756 85 G HA2 -0.180 3.780 3.960 0.000 0.000 0.678 85 G HA3 -0.180 3.780 3.960 0.000 0.000 0.678 85 G C -0.894 174.057 174.900 0.086 0.000 1.349 85 G CA -0.671 44.591 45.100 0.270 0.000 0.847 85 G HN 0.375 nan 8.290 nan 0.000 0.548 86 Q N 1.017 120.815 119.800 -0.003 0.000 2.274 86 Q HA 0.474 4.814 4.340 0.000 0.000 0.280 86 Q C -1.374 174.442 176.000 -0.307 0.000 1.047 86 Q CA -0.448 55.256 55.803 -0.166 0.000 0.907 86 Q CB 0.668 29.345 28.738 -0.101 0.000 1.171 86 Q HN 0.575 nan 8.270 nan 0.000 0.381 87 P HA 0.091 nan 4.420 nan 0.000 0.276 87 P C -1.159 175.908 177.300 -0.388 0.000 1.244 87 P CA -0.388 62.297 63.100 -0.691 0.000 0.801 87 P CB 0.834 31.657 31.700 -1.461 0.000 1.006 88 Q N 0.437 120.076 119.800 -0.268 0.000 2.327 88 Q HA 0.229 4.569 4.340 0.000 0.000 0.254 88 Q C -0.098 175.813 176.000 -0.148 0.000 0.952 88 Q CA 0.313 56.021 55.803 -0.159 0.000 0.884 88 Q CB 0.630 29.306 28.738 -0.104 0.000 1.224 88 Q HN 0.349 nan 8.270 nan 0.000 0.422 89 E N 2.644 122.788 120.200 -0.094 0.000 2.186 89 E HA 0.318 4.668 4.350 0.000 0.000 0.255 89 E C -1.108 175.472 176.600 -0.033 0.000 0.881 89 E CA -0.400 55.975 56.400 -0.043 0.000 0.752 89 E CB 0.959 30.660 29.700 0.002 0.000 1.176 89 E HN 0.383 nan 8.360 nan 0.000 0.421 90 I N 4.269 124.813 120.570 -0.043 0.000 2.362 90 I HA 0.271 4.441 4.170 0.000 0.000 0.289 90 I C -2.323 173.759 176.117 -0.057 0.000 0.994 90 I CA -2.499 58.773 61.300 -0.045 0.000 1.158 90 I CB 1.042 39.006 38.000 -0.060 0.000 1.315 90 I HN 0.210 nan 8.210 nan 0.000 0.451 91 P HA 0.224 nan 4.420 nan 0.000 0.269 91 P C -0.964 176.337 177.300 0.001 0.000 1.209 91 P CA 0.022 63.059 63.100 -0.104 0.000 0.776 91 P CB 0.299 31.987 31.700 -0.020 0.000 0.876 92 F N 0.938 120.871 119.950 -0.028 0.000 2.629 92 F HA 0.841 5.368 4.527 0.000 0.000 0.316 92 F C -1.072 174.769 175.800 0.067 0.000 1.081 92 F CA -1.671 56.279 58.000 -0.083 0.000 0.954 92 F CB 0.970 39.904 39.000 -0.110 0.000 1.337 92 F HN 0.324 nan 8.300 nan 0.000 0.474 93 F N -1.528 118.634 119.950 0.353 0.000 2.869 93 F HA 0.522 5.049 4.527 0.000 0.000 0.325 93 F C -0.544 175.393 175.800 0.228 0.000 1.184 93 F CA -1.622 56.502 58.000 0.207 0.000 0.951 93 F CB 0.868 39.919 39.000 0.085 0.000 1.421 93 F HN 0.834 nan 8.300 nan 0.000 0.501 94 Q N 1.342 121.383 119.800 0.402 0.000 2.315 94 Q HA 0.066 4.406 4.340 0.000 0.000 0.289 94 Q C 0.077 176.198 176.000 0.202 0.000 1.044 94 Q CA 0.836 56.790 55.803 0.251 0.000 0.920 94 Q CB 0.114 28.975 28.738 0.205 0.000 1.214 94 Q HN 0.822 nan 8.270 nan 0.000 0.392 95 N N 1.243 120.002 118.700 0.099 0.000 2.747 95 N HA -0.155 4.585 4.740 0.000 0.000 0.249 95 N C -1.309 174.187 175.510 -0.023 0.000 1.107 95 N CA 1.347 54.426 53.050 0.050 0.000 0.707 95 N CB -1.141 37.398 38.487 0.086 0.000 1.054 95 N HN 0.778 nan 8.380 nan 0.000 0.555 96 T N -4.487 110.004 114.554 -0.105 0.000 2.937 96 T HA 0.723 5.073 4.350 0.000 0.000 0.283 96 T C 0.329 174.958 174.700 -0.118 0.000 1.012 96 T CA -0.277 61.716 62.100 -0.178 0.000 0.997 96 T CB 2.572 71.239 68.868 -0.335 0.000 1.136 96 T HN 0.122 nan 8.240 nan 0.000 0.551 97 T N 0.562 115.063 114.554 -0.088 0.000 2.900 97 T HA 0.703 5.053 4.350 0.000 0.000 0.303 97 T C -1.964 172.723 174.700 -0.021 0.000 1.142 97 T CA -0.959 61.047 62.100 -0.157 0.000 1.007 97 T CB 0.790 69.585 68.868 -0.121 0.000 1.156 97 T HN 0.733 nan 8.240 nan 0.000 0.490 98 F N 0.716 120.625 119.950 -0.067 0.000 2.628 98 F HA 0.765 5.292 4.527 0.000 0.000 0.309 98 F C -0.501 175.323 175.800 0.041 0.000 1.108 98 F CA -1.072 56.896 58.000 -0.052 0.000 0.971 98 F CB 1.432 40.355 39.000 -0.128 0.000 1.279 98 F HN 0.485 nan 8.300 nan 0.000 0.441 99 S N 3.641 119.452 115.700 0.184 0.000 2.473 99 S HA 0.722 5.192 4.470 0.000 0.000 0.307 99 S C -0.938 173.740 174.600 0.130 0.000 1.094 99 S CA -0.672 57.600 58.200 0.120 0.000 1.070 99 S CB 0.771 63.993 63.200 0.036 0.000 1.019 99 S HN 0.577 nan 8.310 nan 0.000 0.480 100 I N 5.423 126.065 120.570 0.118 0.000 2.312 100 I HA 0.362 4.532 4.170 0.000 0.000 0.291 100 I C -2.142 173.981 176.117 0.010 0.000 1.031 100 I CA -2.627 58.675 61.300 0.003 0.000 1.293 100 I CB 0.207 38.090 38.000 -0.194 0.000 1.403 100 I HN 0.470 nan 8.210 nan 0.000 0.484 101 P HA -0.008 nan 4.420 nan 0.000 0.266 101 P C -0.088 177.231 177.300 0.033 0.000 1.193 101 P CA -0.258 62.852 63.100 0.018 0.000 0.770 101 P CB 0.411 32.117 31.700 0.010 0.000 0.836 102 V N 4.264 124.205 119.914 0.044 0.000 2.583 102 V HA -0.170 3.950 4.120 0.000 0.000 0.302 102 V C 1.296 177.422 176.094 0.054 0.000 1.033 102 V CA 1.269 63.611 62.300 0.069 0.000 1.194 102 V CB -1.638 30.214 31.823 0.048 0.000 0.879 102 V HN 0.805 nan 8.190 nan 0.000 0.482 103 N N 1.225 119.979 118.700 0.090 0.000 2.936 103 N HA -0.154 4.586 4.740 0.000 0.000 0.236 103 N C -0.219 175.303 175.510 0.020 0.000 0.930 103 N CA 0.770 53.847 53.050 0.046 0.000 0.966 103 N CB -0.462 38.019 38.487 -0.011 0.000 1.090 103 N HN 0.787 nan 8.380 nan 0.000 0.592 104 D N 1.456 121.878 120.400 0.038 0.000 2.390 104 D HA 0.128 4.768 4.640 0.000 0.000 0.249 104 D C -2.117 174.284 176.300 0.168 0.000 1.144 104 D CA -1.010 53.027 54.000 0.061 0.000 0.880 104 D CB 0.581 41.406 40.800 0.043 0.000 1.182 104 D HN 0.141 nan 8.370 nan 0.000 0.451 105 P HA 0.068 nan 4.420 nan 0.000 0.271 105 P C -0.614 176.787 177.300 0.168 0.000 1.226 105 P CA 0.130 63.217 63.100 -0.023 0.000 0.765 105 P CB 0.602 32.107 31.700 -0.326 0.000 0.835 106 H N 1.547 120.537 119.070 -0.133 0.000 2.990 106 H HA 0.617 5.173 4.556 0.000 0.000 0.343 106 H C -1.477 173.855 175.328 0.006 0.000 1.270 106 H CA -0.989 55.093 56.048 0.056 0.000 1.118 106 H CB 1.816 31.590 29.762 0.019 0.000 1.861 106 H HN 0.446 nan 8.280 nan 0.000 0.544 107 Q N 1.117 121.082 119.800 0.275 0.000 2.309 107 Q HA 0.522 4.862 4.340 0.000 0.000 0.273 107 Q C -2.027 174.188 176.000 0.358 0.000 1.040 107 Q CA -0.838 55.133 55.803 0.280 0.000 0.834 107 Q CB 3.049 31.990 28.738 0.338 0.000 1.345 107 Q HN 0.496 nan 8.270 nan 0.000 0.414 108 V N 3.786 123.939 119.914 0.399 0.000 2.384 108 V HA 0.487 4.607 4.120 0.000 0.000 0.287 108 V C -1.085 175.300 176.094 0.485 0.000 1.020 108 V CA -0.504 62.046 62.300 0.417 0.000 0.850 108 V CB 1.116 33.173 31.823 0.389 0.000 0.987 108 V HN 0.770 nan 8.190 nan 0.000 0.436 109 W N 5.776 127.215 121.300 0.232 0.000 2.532 109 W HA 0.411 5.071 4.660 -0.000 0.000 0.321 109 W C -0.048 176.539 176.519 0.113 0.000 1.037 109 W CA -1.582 55.858 57.345 0.159 0.000 1.220 109 W CB 1.170 30.696 29.460 0.109 0.000 1.361 109 W HN 0.652 nan 8.180 nan 0.000 0.468 110 N N 3.889 122.696 118.700 0.179 0.000 2.605 110 N HA 0.023 4.763 4.740 0.000 0.000 0.258 110 N C 0.701 175.941 175.510 -0.450 0.000 1.156 110 N CA 0.320 53.333 53.050 -0.063 0.000 1.008 110 N CB 0.599 39.145 38.487 0.098 0.000 1.354 110 N HN 0.429 nan 8.380 nan 0.000 0.509 111 S N 1.154 116.251 115.700 -1.005 0.000 2.650 111 S HA -0.033 4.437 4.470 0.000 0.000 0.219 111 S C 0.283 174.577 174.600 -0.510 0.000 0.960 111 S CA -0.318 57.126 58.200 -1.261 0.000 0.925 111 S CB 0.008 62.087 63.200 -1.869 0.000 0.775 111 S HN 0.589 nan 8.310 nan 0.000 0.525 112 D N 1.528 121.758 120.400 -0.285 0.000 2.302 112 D HA 0.172 4.812 4.640 0.000 0.000 0.248 112 D C 0.956 177.241 176.300 -0.026 0.000 1.094 112 D CA -0.280 53.647 54.000 -0.122 0.000 0.897 112 D CB 0.906 41.680 40.800 -0.043 0.000 1.200 112 D HN 0.184 nan 8.370 nan 0.000 0.429 113 E N 1.058 121.264 120.200 0.008 0.000 2.358 113 E HA -0.135 4.215 4.350 0.000 0.000 0.195 113 E C 0.909 177.595 176.600 0.143 0.000 1.010 113 E CA 0.580 57.016 56.400 0.060 0.000 0.856 113 E CB 0.238 29.958 29.700 0.034 0.000 0.795 113 E HN 0.554 nan 8.360 nan 0.000 0.504 114 H N 0.576 119.648 119.070 0.003 0.000 3.734 114 H HA 0.137 4.693 4.556 0.000 0.000 0.253 114 H C -0.004 175.336 175.328 0.019 0.000 1.072 114 H CA 0.026 56.083 56.048 0.014 0.000 1.147 114 H CB 0.493 30.261 29.762 0.009 0.000 1.495 114 H HN 0.114 nan 8.280 nan 0.000 0.588 115 E N 1.583 121.867 120.200 0.139 0.000 2.212 115 E HA 0.313 4.663 4.350 0.000 0.000 0.270 115 E C -1.017 175.607 176.600 0.040 0.000 0.956 115 E CA -1.031 55.378 56.400 0.014 0.000 0.825 115 E CB 1.743 31.482 29.700 0.065 0.000 1.167 115 E HN -0.053 nan 8.360 nan 0.000 0.400 116 D N 1.420 121.836 120.400 0.025 0.000 2.414 116 D HA 0.123 4.763 4.640 0.000 0.000 0.242 116 D C -0.662 175.691 176.300 0.088 0.000 1.129 116 D CA -0.217 53.817 54.000 0.058 0.000 0.885 116 D CB 0.917 41.744 40.800 0.045 0.000 1.198 116 D HN 0.290 nan 8.370 nan 0.000 0.437 117 L N 2.174 123.470 121.223 0.121 0.000 2.272 117 L HA 0.279 4.619 4.340 0.000 0.000 0.289 117 L C -0.592 176.376 176.870 0.163 0.000 1.032 117 L CA -0.159 54.783 54.840 0.169 0.000 0.810 117 L CB 1.132 43.325 42.059 0.224 0.000 1.205 117 L HN 0.261 nan 8.230 nan 0.000 0.422 118 Q N 4.538 124.425 119.800 0.145 0.000 2.333 118 Q HA 0.702 5.042 4.340 0.000 0.000 0.268 118 Q C -1.518 174.552 176.000 0.117 0.000 1.007 118 Q CA -0.789 55.083 55.803 0.115 0.000 0.810 118 Q CB 1.890 30.673 28.738 0.075 0.000 1.264 118 Q HN 0.697 nan 8.270 nan 0.000 0.452 119 V N 1.448 121.433 119.914 0.119 0.000 2.823 119 V HA 0.659 4.779 4.120 0.000 0.000 0.312 119 V C -1.160 174.952 176.094 0.031 0.000 1.072 119 V CA -1.149 61.211 62.300 0.099 0.000 0.937 119 V CB 1.756 33.710 31.823 0.218 0.000 1.013 119 V HN 0.726 nan 8.190 nan 0.000 0.430 120 L N 3.677 124.879 121.223 -0.035 0.000 2.289 120 L HA 0.751 5.091 4.340 0.000 0.000 0.285 120 L C -0.396 176.353 176.870 -0.201 0.000 1.049 120 L CA 0.029 54.811 54.840 -0.097 0.000 0.804 120 L CB 1.624 43.620 42.059 -0.105 0.000 1.195 120 L HN 0.704 nan 8.230 nan 0.000 0.428 121 V N 6.291 126.044 119.914 -0.268 0.000 2.448 121 V HA 0.501 4.621 4.120 0.000 0.000 0.295 121 V C -0.143 175.604 176.094 -0.578 0.000 1.025 121 V CA -0.525 61.452 62.300 -0.538 0.000 0.859 121 V CB 1.561 33.112 31.823 -0.453 0.000 0.988 121 V HN 0.541 nan 8.190 nan 0.000 0.431 122 I N 6.025 126.247 120.570 -0.580 0.000 2.433 122 I HA 0.614 4.784 4.170 0.000 0.000 0.292 122 I C -0.319 175.480 176.117 -0.530 0.000 1.001 122 I CA -0.474 60.525 61.300 -0.501 0.000 1.119 122 I CB 1.791 39.596 38.000 -0.326 0.000 1.289 122 I HN 0.636 nan 8.210 nan 0.000 0.438 123 I N 2.037 122.275 120.570 -0.554 0.000 2.785 123 I HA 0.731 4.901 4.170 0.000 0.000 0.302 123 I C 0.020 175.968 176.117 -0.282 0.000 1.069 123 I CA -0.544 60.482 61.300 -0.456 0.000 1.045 123 I CB 2.199 39.856 38.000 -0.572 0.000 1.236 123 I HN 0.568 nan 8.210 nan 0.000 0.429 124 S N 2.576 118.158 115.700 -0.197 0.000 2.707 124 S HA 0.539 5.009 4.470 0.000 0.000 0.276 124 S C 0.254 174.799 174.600 -0.091 0.000 1.179 124 S CA -0.719 57.409 58.200 -0.120 0.000 0.992 124 S CB 0.959 64.111 63.200 -0.081 0.000 1.030 124 S HN 0.864 nan 8.310 nan 0.000 0.554 125 R N -0.868 119.602 120.500 -0.049 0.000 3.225 125 R HA -0.111 4.229 4.340 0.000 0.000 0.245 125 R C -2.367 173.931 176.300 -0.004 0.000 0.928 125 R CA 0.484 56.572 56.100 -0.020 0.000 0.632 125 R CB -2.369 27.924 30.300 -0.012 0.000 1.038 125 R HN 0.606 nan 8.270 nan 0.000 0.461 126 P HA 0.182 nan 4.420 nan 0.000 0.274 126 P C -2.062 175.309 177.300 0.118 0.000 1.246 126 P CA -1.159 61.981 63.100 0.068 0.000 0.795 126 P CB 0.414 32.153 31.700 0.065 0.000 1.006 127 P HA 0.167 nan 4.420 nan 0.000 0.276 127 P C -0.521 176.927 177.300 0.248 0.000 1.252 127 P CA -0.353 62.922 63.100 0.291 0.000 0.802 127 P CB 0.410 32.359 31.700 0.415 0.000 1.035 128 A N 2.302 125.316 122.820 0.323 0.000 2.511 128 A HA 0.164 4.484 4.320 0.000 0.000 0.242 128 A C 0.407 178.090 177.584 0.166 0.000 1.069 128 A CA 0.079 52.259 52.037 0.238 0.000 0.763 128 A CB -0.355 18.895 19.000 0.417 0.000 1.001 128 A HN 0.340 nan 8.150 nan 0.000 0.498 129 K N 3.830 124.251 120.400 0.035 0.000 2.423 129 K HA 0.377 4.697 4.320 0.000 0.000 0.234 129 K C -0.983 175.622 176.600 0.007 0.000 1.051 129 K CA 0.195 56.406 56.287 -0.127 0.000 1.021 129 K CB 0.579 32.929 32.500 -0.251 0.000 1.474 129 K HN 0.623 nan 8.250 nan 0.000 0.474 130 I N 2.385 122.952 120.570 -0.006 0.000 2.365 130 I HA 0.293 4.463 4.170 0.000 0.000 0.291 130 I C -0.232 175.849 176.117 -0.060 0.000 1.004 130 I CA -0.736 60.596 61.300 0.053 0.000 1.311 130 I CB 0.480 38.371 38.000 -0.181 0.000 1.401 130 I HN 0.206 nan 8.210 nan 0.000 0.491 131 F N 6.413 126.418 119.950 0.093 0.000 2.427 131 F HA 0.483 5.010 4.527 -0.000 0.000 0.346 131 F C -0.094 175.702 175.800 -0.006 0.000 1.120 131 F CA -0.504 57.501 58.000 0.007 0.000 1.033 131 F CB 1.230 40.196 39.000 -0.056 0.000 1.126 131 F HN 0.156 nan 8.300 nan 0.000 0.462 132 L N 4.336 125.616 121.223 0.096 0.000 2.307 132 L HA 0.416 4.756 4.340 0.000 0.000 0.282 132 L C -0.996 175.840 176.870 -0.057 0.000 1.051 132 L CA -0.854 54.037 54.840 0.086 0.000 0.804 132 L CB 0.907 43.008 42.059 0.070 0.000 1.197 132 L HN 0.480 nan 8.230 nan 0.000 0.431 133 Y N 0.207 120.494 120.300 -0.022 0.000 2.387 133 Y HA 0.159 4.709 4.550 -0.000 0.000 0.336 133 Y C 0.797 176.621 175.900 -0.127 0.000 1.067 133 Y CA -0.945 57.105 58.100 -0.085 0.000 1.114 133 Y CB 1.192 39.544 38.460 -0.180 0.000 1.208 133 Y HN 0.643 nan 8.280 nan 0.000 0.458 134 D N -1.373 119.041 120.400 0.024 0.000 2.289 134 D HA 0.024 4.664 4.640 0.000 0.000 0.207 134 D C -0.365 175.888 176.300 -0.078 0.000 0.966 134 D CA 0.818 54.801 54.000 -0.028 0.000 0.868 134 D CB 0.034 40.818 40.800 -0.026 0.000 0.943 134 D HN 0.584 nan 8.370 nan 0.000 0.514 135 D N -2.674 117.670 120.400 -0.094 0.000 2.692 135 D HA 0.125 4.765 4.640 0.000 0.000 0.290 135 D C -0.548 175.635 176.300 -0.196 0.000 1.281 135 D CA -1.011 52.884 54.000 -0.176 0.000 0.804 135 D CB -0.454 40.316 40.800 -0.050 0.000 1.331 135 D HN -0.029 nan 8.370 nan 0.000 0.432 136 W N 0.113 121.390 121.300 -0.038 0.000 2.825 136 W HA 0.073 4.733 4.660 -0.000 0.000 0.243 136 W C 1.861 178.329 176.519 -0.084 0.000 1.293 136 W CA 0.900 58.204 57.345 -0.068 0.000 1.403 136 W CB -0.079 29.343 29.460 -0.063 0.000 1.134 136 W HN 0.476 nan 8.180 nan 0.000 0.666 137 S N -0.815 114.895 115.700 0.016 0.000 2.556 137 S HA 0.132 4.602 4.470 0.000 0.000 0.216 137 S C 0.774 175.265 174.600 -0.182 0.000 0.970 137 S CA -0.486 57.563 58.200 -0.251 0.000 0.912 137 S CB -0.376 62.654 63.200 -0.283 0.000 0.790 137 S HN 0.215 nan 8.310 nan 0.000 0.504 138 M N 3.978 123.580 119.600 0.003 0.000 2.227 138 M HA 0.279 4.759 4.480 0.000 0.000 0.349 138 M C -2.598 173.792 176.300 0.150 0.000 1.443 138 M CA -1.984 53.359 55.300 0.072 0.000 1.110 138 M CB 0.676 33.344 32.600 0.113 0.000 1.773 138 M HN -0.066 nan 8.290 nan 0.000 0.463 139 P HA 0.025 nan 4.420 nan 0.000 0.268 139 P C -0.515 176.835 177.300 0.082 0.000 1.205 139 P CA 0.418 63.569 63.100 0.086 0.000 0.771 139 P CB 0.229 31.985 31.700 0.092 0.000 0.858 140 H N 0.687 119.891 119.070 0.223 0.000 2.390 140 H HA -0.149 4.407 4.556 0.000 0.000 0.298 140 H C 1.856 177.146 175.328 -0.062 0.000 1.106 140 H CA 2.279 58.414 56.048 0.145 0.000 1.297 140 H CB -0.576 29.256 29.762 0.116 0.000 1.375 140 H HN 0.516 nan 8.280 nan 0.000 0.509 141 T N -1.953 112.647 114.554 0.076 0.000 3.007 141 T HA 0.025 4.375 4.350 0.000 0.000 0.270 141 T C 2.024 176.711 174.700 -0.023 0.000 1.107 141 T CA 0.733 62.832 62.100 -0.002 0.000 1.118 141 T CB -0.082 68.797 68.868 0.019 0.000 0.889 141 T HN 0.408 nan 8.240 nan 0.000 0.506 142 A N 1.149 123.953 122.820 -0.026 0.000 2.147 142 A HA 0.734 5.054 4.320 0.000 0.000 0.211 142 A C 1.560 179.093 177.584 -0.085 0.000 1.160 142 A CA 0.231 52.246 52.037 -0.035 0.000 0.781 142 A CB -0.674 18.316 19.000 -0.018 0.000 0.842 142 A HN 0.758 nan 8.150 nan 0.000 0.475 143 A N 0.164 122.858 122.820 -0.210 0.000 2.540 143 A HA 0.426 4.746 4.320 0.000 0.000 0.239 143 A C 0.133 177.731 177.584 0.023 0.000 1.061 143 A CA 0.100 51.940 52.037 -0.328 0.000 0.758 143 A CB -0.084 18.399 19.000 -0.862 0.000 0.991 143 A HN 0.433 nan 8.150 nan 0.000 0.502 144 V N 4.482 124.406 119.914 0.017 0.000 2.406 144 V HA 0.157 4.277 4.120 0.000 0.000 0.272 144 V C 0.316 176.397 176.094 -0.022 0.000 1.043 144 V CA -0.467 61.862 62.300 0.048 0.000 0.915 144 V CB 0.837 32.649 31.823 -0.018 0.000 0.988 144 V HN 0.793 nan 8.190 nan 0.000 0.466 145 L N 5.822 126.935 121.223 -0.183 0.000 2.455 145 L HA 0.307 4.647 4.340 0.000 0.000 0.272 145 L C 0.192 176.912 176.870 -0.250 0.000 1.174 145 L CA 0.393 54.876 54.840 -0.595 0.000 0.869 145 L CB 0.378 42.041 42.059 -0.660 0.000 1.130 145 L HN 0.638 nan 8.230 nan 0.000 0.474 146 K N 5.661 125.959 120.400 -0.171 0.000 2.540 146 K HA 0.387 4.707 4.320 0.000 0.000 0.218 146 K C -1.913 174.678 176.600 -0.014 0.000 1.017 146 K CA -0.240 55.992 56.287 -0.093 0.000 1.029 146 K CB -0.037 32.426 32.500 -0.062 0.000 1.348 146 K HN 0.422 nan 8.250 nan 0.000 0.508 147 F N 4.671 124.455 119.950 -0.277 0.000 2.573 147 F HA 0.570 5.097 4.527 -0.000 0.000 0.316 147 F C -2.368 173.131 175.800 -0.502 0.000 1.148 147 F CA -2.177 55.626 58.000 -0.328 0.000 0.940 147 F CB 1.304 40.132 39.000 -0.286 0.000 1.214 147 F HN 0.352 nan 8.300 nan 0.000 0.448 148 P HA 0.151 nan 4.420 nan 0.000 0.272 148 P C -0.625 176.349 177.300 -0.545 0.000 1.223 148 P CA 0.009 62.363 63.100 -1.243 0.000 0.784 148 P CB 0.717 31.687 31.700 -1.217 0.000 0.923 149 F N 1.022 120.646 119.950 -0.545 0.000 2.440 149 F HA -0.004 4.523 4.527 -0.000 0.000 0.323 149 F C 2.099 177.385 175.800 -0.857 0.000 1.192 149 F CA -0.396 57.173 58.000 -0.718 0.000 1.252 149 F CB 0.947 39.373 39.000 -0.955 0.000 1.214 149 F HN 0.196 nan 8.300 nan 0.000 0.578 150 V N 1.297 120.422 119.914 -1.315 0.000 2.370 150 V HA -0.308 3.812 4.120 0.000 0.000 0.252 150 V C 1.460 177.046 176.094 -0.847 0.000 1.068 150 V CA 2.088 63.860 62.300 -0.880 0.000 1.061 150 V CB -1.583 29.817 31.823 -0.705 0.000 0.656 150 V HN 0.959 nan 8.190 nan 0.000 0.455 151 W N 0.363 121.114 121.300 -0.915 0.000 3.077 151 W HA 0.360 5.020 4.660 -0.000 0.000 0.245 151 W C 1.289 177.503 176.519 -0.509 0.000 1.316 151 W CA 0.238 56.829 57.345 -1.255 0.000 1.537 151 W CB -0.829 27.701 29.460 -1.549 0.000 1.131 151 W HN 0.184 nan 8.180 nan 0.000 0.695 152 D N 0.518 120.747 120.400 -0.285 0.000 2.407 152 D HA -0.039 4.601 4.640 0.000 0.000 0.208 152 D C 1.509 177.748 176.300 -0.103 0.000 1.083 152 D CA 0.277 54.231 54.000 -0.076 0.000 0.844 152 D CB 0.089 40.864 40.800 -0.041 0.000 0.967 152 D HN 0.330 nan 8.370 nan 0.000 0.506 153 E N 0.931 121.012 120.200 -0.199 0.000 2.049 153 E HA -0.183 4.167 4.350 0.000 0.000 0.198 153 E C 1.168 177.764 176.600 -0.008 0.000 1.007 153 E CA 1.116 57.427 56.400 -0.149 0.000 0.809 153 E CB 0.217 29.809 29.700 -0.180 0.000 0.749 153 E HN 0.149 nan 8.360 nan 0.000 0.450 154 D N -0.163 120.245 120.400 0.013 0.000 2.117 154 D HA -0.120 4.520 4.640 0.000 0.000 0.197 154 D C 1.982 178.307 176.300 0.042 0.000 0.987 154 D CA 0.827 54.849 54.000 0.037 0.000 0.829 154 D CB -0.422 40.413 40.800 0.058 0.000 0.961 154 D HN 0.227 nan 8.370 nan 0.000 0.460 155 c N 0.222 118.853 118.600 0.052 0.000 2.446 155 c HA -0.032 4.538 4.570 0.000 0.000 0.279 155 c C 2.450 176.568 174.090 0.046 0.000 1.366 155 c CA -0.373 55.980 56.329 0.040 0.000 1.763 155 c CB -1.211 41.323 42.510 0.039 0.000 1.929 155 c HN 0.266 nan 8.230 nan 0.000 0.509 156 F N 2.419 122.319 119.950 -0.084 0.000 2.102 156 F HA -0.138 4.389 4.527 0.000 0.000 0.298 156 F C 2.414 178.158 175.800 -0.094 0.000 1.105 156 F CA 1.796 59.727 58.000 -0.116 0.000 1.239 156 F CB -0.281 38.578 39.000 -0.235 0.000 0.991 156 F HN 0.156 nan 8.300 nan 0.000 0.474 157 E N 0.646 120.901 120.200 0.093 0.000 2.110 157 E HA -0.203 4.147 4.350 0.000 0.000 0.193 157 E C 2.331 178.881 176.600 -0.084 0.000 0.988 157 E CA 1.196 57.594 56.400 -0.003 0.000 0.804 157 E CB -0.858 28.864 29.700 0.037 0.000 0.745 157 E HN 0.517 nan 8.360 nan 0.000 0.458 158 A N 0.985 123.770 122.820 -0.059 0.000 2.119 158 A HA 0.106 4.426 4.320 0.000 0.000 0.217 158 A C 2.156 179.686 177.584 -0.090 0.000 1.153 158 A CA 1.275 53.277 52.037 -0.058 0.000 0.692 158 A CB -0.122 18.861 19.000 -0.028 0.000 0.799 158 A HN 0.204 nan 8.150 nan 0.000 0.458 159 A N -0.523 122.209 122.820 -0.147 0.000 2.275 159 A HA 0.251 4.571 4.320 0.000 0.000 0.212 159 A C 1.055 178.513 177.584 -0.209 0.000 1.201 159 A CA -0.156 51.787 52.037 -0.157 0.000 0.843 159 A CB -0.108 18.799 19.000 -0.156 0.000 0.873 159 A HN 0.469 nan 8.150 nan 0.000 0.492 160 K N 0.000 120.255 120.400 -0.242 0.000 2.780 160 K HA 0.000 4.320 4.320 0.000 0.000 0.191 160 K CA 0.000 56.154 56.287 -0.222 0.000 0.838 160 K CB 0.000 32.383 32.500 -0.195 0.000 1.064 160 K HN 0.000 nan 8.250 nan 0.000 0.543