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 1p3e_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVIGDDGRTK VANTRVAPYN SIAYITFGGS ScTGTLIAPN KILTNGHcVY DATA SEQUENCE NTASRSYSAK GSVYPGMNDS TAVNGSANMT EFYVPSGYIN TGASQYDFAV DATA SEQUENCE IKTDTNIGNT VGYRSIRQVT NLTGTTIKIS GYPGDKMRST GKVSQWEMSG DATA SEQUENCE SVTREDTNLA YYTIDTFSGN SGSAMLDQNQ QIVGVHNAGY SNGTINGGPK DATA SEQUENCE ATAAFVEFIN YAKAQ 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.174 176.094 0.134 0.000 1.182 1 V CA 0.000 62.363 62.300 0.105 0.000 1.235 1 V CB 0.000 31.869 31.823 0.076 0.000 1.184 2 V N 6.514 126.518 119.914 0.150 0.000 2.432 2 V HA 0.492 4.622 4.120 0.018 0.000 0.271 2 V C 0.089 176.235 176.094 0.086 0.000 1.046 2 V CA -0.068 62.303 62.300 0.118 0.000 0.945 2 V CB 1.175 33.067 31.823 0.114 0.000 0.992 2 V HN 0.566 nan 8.190 nan 0.000 0.471 3 I N 5.153 125.767 120.570 0.074 0.000 2.330 3 I HA 0.609 4.789 4.170 0.018 0.000 0.289 3 I C 1.177 177.323 176.117 0.047 0.000 1.001 3 I CA 0.211 61.548 61.300 0.061 0.000 1.193 3 I CB 1.064 39.105 38.000 0.068 0.000 1.345 3 I HN 0.851 nan 8.210 nan 0.000 0.461 4 G N 6.302 115.125 108.800 0.038 0.000 2.611 4 G HA2 -0.246 3.724 3.960 0.018 0.000 0.301 4 G HA3 -0.246 3.724 3.960 0.018 0.000 0.301 4 G C -0.139 174.776 174.900 0.025 0.000 1.233 4 G CA -0.241 44.876 45.100 0.029 0.000 0.993 4 G HN 0.590 nan 8.290 nan 0.000 0.553 5 D N 2.009 122.422 120.400 0.022 0.000 2.350 5 D HA 0.354 5.004 4.640 0.018 0.000 0.249 5 D C 0.170 176.482 176.300 0.020 0.000 1.119 5 D CA -0.046 53.964 54.000 0.017 0.000 0.886 5 D CB 1.105 41.914 40.800 0.016 0.000 1.195 5 D HN 0.375 nan 8.370 nan 0.000 0.437 6 D N 0.869 121.274 120.400 0.009 0.000 2.417 6 D HA 0.107 4.758 4.640 0.018 0.000 0.250 6 D C 0.902 177.216 176.300 0.023 0.000 1.166 6 D CA -0.111 53.892 54.000 0.005 0.000 0.881 6 D CB 0.972 41.752 40.800 -0.033 0.000 1.164 6 D HN 0.481 nan 8.370 nan 0.000 0.467 7 G N 3.690 112.513 108.800 0.037 0.000 3.277 7 G HA2 0.030 4.000 3.960 0.018 0.000 0.243 7 G HA3 0.030 4.000 3.960 0.018 0.000 0.243 7 G C 0.664 175.608 174.900 0.074 0.000 1.107 7 G CA -0.299 44.831 45.100 0.050 0.000 0.771 7 G HN 0.345 nan 8.290 nan 0.000 0.544 8 R N 0.894 121.450 120.500 0.092 0.000 2.539 8 R HA 0.491 4.842 4.340 0.018 0.000 0.275 8 R C -0.035 176.445 176.300 0.298 0.000 1.077 8 R CA 0.174 56.378 56.100 0.173 0.000 1.097 8 R CB 0.831 31.229 30.300 0.163 0.000 1.018 8 R HN 0.232 nan 8.270 nan 0.000 0.483 9 T N -1.230 113.492 114.554 0.279 0.000 2.893 9 T HA 0.301 4.662 4.350 0.018 0.000 0.291 9 T C -0.447 174.149 174.700 -0.173 0.000 1.028 9 T CA -1.150 61.039 62.100 0.148 0.000 0.995 9 T CB 1.781 70.654 68.868 0.009 0.000 1.051 9 T HN 0.415 nan 8.240 nan 0.000 0.470 10 K N 2.005 121.955 120.400 -0.749 0.000 2.368 10 K HA 0.349 4.679 4.320 0.018 0.000 0.282 10 K C -0.330 175.860 176.600 -0.684 0.000 1.035 10 K CA -0.589 54.933 56.287 -1.275 0.000 0.973 10 K CB 0.428 32.106 32.500 -1.370 0.000 0.957 10 K HN 0.534 nan 8.250 nan 0.000 0.474 11 V N 5.002 124.519 119.914 -0.661 0.000 2.485 11 V HA -0.026 4.104 4.120 0.018 0.000 0.287 11 V C 1.227 177.038 176.094 -0.472 0.000 1.022 11 V CA 0.501 62.445 62.300 -0.593 0.000 1.067 11 V CB 0.650 32.071 31.823 -0.670 0.000 0.967 11 V HN 1.031 nan 8.190 nan 0.000 0.479 12 A N 4.730 127.317 122.820 -0.389 0.000 1.930 12 A HA 0.034 4.365 4.320 0.018 0.000 0.215 12 A C 1.157 178.619 177.584 -0.204 0.000 1.176 12 A CA 0.894 52.775 52.037 -0.261 0.000 0.632 12 A CB -0.113 18.770 19.000 -0.195 0.000 0.819 12 A HN 0.692 nan 8.150 nan 0.000 0.445 13 N N -0.122 118.450 118.700 -0.215 0.000 2.491 13 N HA 0.221 4.972 4.740 0.018 0.000 0.274 13 N C 0.028 175.495 175.510 -0.071 0.000 1.023 13 N CA 0.459 53.444 53.050 -0.109 0.000 0.902 13 N CB 1.476 39.934 38.487 -0.048 0.000 1.267 13 N HN 0.146 nan 8.380 nan 0.000 0.503 14 T N 0.075 114.616 114.554 -0.021 0.000 3.206 14 T HA 0.264 4.625 4.350 0.018 0.000 0.253 14 T C 0.986 175.749 174.700 0.105 0.000 1.042 14 T CA 0.053 62.198 62.100 0.075 0.000 0.931 14 T CB -0.028 68.888 68.868 0.081 0.000 1.029 14 T HN 0.364 nan 8.240 nan 0.000 0.564 15 R N 0.953 121.499 120.500 0.075 0.000 2.362 15 R HA 0.348 4.698 4.340 0.018 0.000 0.227 15 R C 0.401 176.745 176.300 0.072 0.000 0.905 15 R CA -0.063 56.077 56.100 0.067 0.000 1.067 15 R CB 0.611 30.935 30.300 0.041 0.000 1.078 15 R HN 0.509 nan 8.270 nan 0.000 0.516 16 V N -3.443 116.533 119.914 0.103 0.000 3.001 16 V HA 0.817 4.948 4.120 0.018 0.000 0.314 16 V C -0.116 176.042 176.094 0.106 0.000 1.099 16 V CA -1.574 60.782 62.300 0.094 0.000 0.989 16 V CB 1.706 33.585 31.823 0.092 0.000 1.040 16 V HN 0.000 nan 8.190 nan 0.000 0.434 17 A N 3.066 125.902 122.820 0.027 0.000 2.407 17 A HA 0.666 4.997 4.320 0.018 0.000 0.248 17 A C -1.136 176.335 177.584 -0.188 0.000 1.082 17 A CA -0.861 51.143 52.037 -0.055 0.000 0.785 17 A CB -0.034 18.930 19.000 -0.060 0.000 1.020 17 A HN 0.901 nan 8.150 nan 0.000 0.489 18 P HA 0.003 nan 4.420 nan 0.000 0.249 18 P C 0.293 177.469 177.300 -0.207 0.000 1.229 18 P CA 0.745 63.668 63.100 -0.295 0.000 0.788 18 P CB -0.008 31.498 31.700 -0.324 0.000 1.072 19 Y N 2.364 122.683 120.300 0.032 0.000 2.293 19 Y HA -0.158 4.401 4.550 0.015 0.000 0.291 19 Y C 2.321 178.268 175.900 0.079 0.000 1.137 19 Y CA 1.445 59.572 58.100 0.044 0.000 1.202 19 Y CB -1.655 36.811 38.460 0.009 0.000 0.990 19 Y HN 0.125 nan 8.280 nan 0.000 0.537 20 N N -0.108 118.711 118.700 0.197 0.000 2.453 20 N HA -0.131 4.620 4.740 0.018 0.000 0.183 20 N C 1.234 176.829 175.510 0.142 0.000 1.041 20 N CA 1.317 54.461 53.050 0.156 0.000 0.900 20 N CB -0.916 37.638 38.487 0.112 0.000 0.961 20 N HN 0.359 nan 8.380 nan 0.000 0.443 21 S N -0.755 115.020 115.700 0.124 0.000 2.535 21 S HA 0.269 4.750 4.470 0.018 0.000 0.214 21 S C 0.607 175.302 174.600 0.159 0.000 0.980 21 S CA -0.659 57.617 58.200 0.128 0.000 0.907 21 S CB -0.258 63.004 63.200 0.104 0.000 0.790 21 S HN 0.201 nan 8.310 nan 0.000 0.510 22 I N 2.450 123.141 120.570 0.201 0.000 2.331 22 I HA 0.577 4.758 4.170 0.018 0.000 0.292 22 I C 0.205 176.544 176.117 0.370 0.000 0.998 22 I CA -0.591 60.870 61.300 0.268 0.000 1.267 22 I CB 1.403 39.566 38.000 0.271 0.000 1.386 22 I HN 0.253 nan 8.210 nan 0.000 0.476 23 A N 6.098 129.113 122.820 0.324 0.000 2.350 23 A HA 0.483 4.814 4.320 0.018 0.000 0.324 23 A C -1.189 176.460 177.584 0.108 0.000 1.118 23 A CA -0.472 51.693 52.037 0.214 0.000 0.783 23 A CB 0.867 19.939 19.000 0.120 0.000 1.236 23 A HN 0.601 nan 8.150 nan 0.000 0.457 24 Y N 3.397 123.428 120.300 -0.450 0.000 2.436 24 Y HA 0.489 5.050 4.550 0.017 0.000 0.336 24 Y C -0.002 175.854 175.900 -0.074 0.000 1.049 24 Y CA -0.718 57.076 58.100 -0.510 0.000 1.294 24 Y CB 0.303 38.292 38.460 -0.785 0.000 1.179 24 Y HN 0.598 nan 8.280 nan 0.000 0.520 25 I N 4.340 124.687 120.570 -0.373 0.000 2.509 25 I HA 0.711 4.891 4.170 0.018 0.000 0.293 25 I C -0.700 175.023 176.117 -0.657 0.000 1.020 25 I CA -0.698 60.346 61.300 -0.426 0.000 1.088 25 I CB 2.208 40.053 38.000 -0.257 0.000 1.267 25 I HN 0.583 nan 8.210 nan 0.000 0.430 26 T N 1.714 115.871 114.554 -0.661 0.000 2.912 26 T HA 0.742 5.103 4.350 0.018 0.000 0.288 26 T C -0.714 173.562 174.700 -0.707 0.000 1.030 26 T CA -0.464 61.322 62.100 -0.523 0.000 1.020 26 T CB 1.735 70.454 68.868 -0.249 0.000 1.056 26 T HN 0.504 nan 8.240 nan 0.000 0.480 27 F N -0.804 119.140 119.950 -0.010 0.000 2.679 27 F HA 0.685 5.222 4.527 0.017 0.000 0.341 27 F C 1.726 177.549 175.800 0.038 0.000 1.095 27 F CA -1.089 56.933 58.000 0.038 0.000 1.004 27 F CB 0.777 39.798 39.000 0.035 0.000 1.388 27 F HN 0.734 nan 8.300 nan 0.000 0.505 28 G N -0.328 108.629 108.800 0.262 0.000 2.443 28 G HA2 0.132 4.102 3.960 0.018 0.000 0.219 28 G HA3 0.132 4.102 3.960 0.018 0.000 0.219 28 G C 1.135 176.110 174.900 0.125 0.000 1.131 28 G CA 0.837 46.028 45.100 0.150 0.000 0.775 28 G HN 0.879 nan 8.290 nan 0.000 0.547 29 G N -0.841 108.043 108.800 0.140 0.000 3.695 29 G HA2 0.482 4.452 3.960 0.018 0.000 0.277 29 G HA3 0.482 4.452 3.960 0.018 0.000 0.277 29 G C 0.067 175.030 174.900 0.106 0.000 1.001 29 G CA 0.895 46.053 45.100 0.095 0.000 0.837 29 G HN 0.949 nan 8.290 nan 0.000 0.492 30 S N -0.885 114.918 115.700 0.171 0.000 2.655 30 S HA 0.760 5.241 4.470 0.018 0.000 0.266 30 S C -0.884 173.874 174.600 0.264 0.000 1.149 30 S CA 0.027 58.335 58.200 0.180 0.000 0.818 30 S CB 1.507 64.778 63.200 0.118 0.000 1.130 30 S HN 1.014 nan 8.310 nan 0.000 0.476 31 S N -0.765 115.080 115.700 0.242 0.000 2.595 31 S HA 0.938 5.418 4.470 0.018 0.000 0.281 31 S C -0.566 174.190 174.600 0.260 0.000 1.117 31 S CA -0.714 57.600 58.200 0.190 0.000 0.873 31 S CB 1.114 64.362 63.200 0.079 0.000 1.108 31 S HN 1.200 nan 8.310 nan 0.000 0.477 32 c N 0.232 118.975 118.600 0.239 0.000 3.321 32 c HA 0.870 5.451 4.570 0.018 0.000 0.363 32 c C -0.073 174.181 174.090 0.274 0.000 1.705 32 c CA -0.493 56.007 56.329 0.284 0.000 1.298 32 c CB 1.574 44.283 42.510 0.332 0.000 2.086 32 c HN 1.013 nan 8.230 nan 0.000 0.438 33 T N 0.299 115.038 114.554 0.309 0.000 2.918 33 T HA 0.752 5.113 4.350 0.018 0.000 0.286 33 T C -0.025 174.832 174.700 0.262 0.000 1.026 33 T CA -0.162 62.141 62.100 0.338 0.000 1.031 33 T CB 1.631 70.734 68.868 0.391 0.000 1.046 33 T HN 1.095 nan 8.240 nan 0.000 0.479 34 G N 0.417 109.360 108.800 0.239 0.000 2.725 34 G HA2 0.667 4.638 3.960 0.018 0.000 0.288 34 G HA3 0.667 4.638 3.960 0.018 0.000 0.288 34 G C -1.408 173.610 174.900 0.197 0.000 1.399 34 G CA -0.654 44.566 45.100 0.201 0.000 0.859 34 G HN 0.670 nan 8.290 nan 0.000 0.479 35 T N 1.204 115.861 114.554 0.172 0.000 2.921 35 T HA 0.433 4.794 4.350 0.018 0.000 0.297 35 T C -0.433 174.349 174.700 0.137 0.000 1.013 35 T CA -0.581 61.614 62.100 0.159 0.000 0.990 35 T CB 1.528 70.487 68.868 0.152 0.000 1.023 35 T HN 0.279 nan 8.240 nan 0.000 0.447 36 L N 4.282 125.586 121.223 0.135 0.000 2.410 36 L HA 0.353 4.703 4.340 0.018 0.000 0.273 36 L C 1.240 178.196 176.870 0.143 0.000 1.152 36 L CA 0.366 55.277 54.840 0.119 0.000 0.855 36 L CB 0.264 42.410 42.059 0.146 0.000 1.129 36 L HN 0.808 nan 8.230 nan 0.000 0.463 37 I N -0.167 120.428 120.570 0.042 0.000 4.240 37 I HA 0.577 4.758 4.170 0.018 0.000 0.331 37 I C 0.400 176.344 176.117 -0.289 0.000 1.381 37 I CA -0.163 61.159 61.300 0.036 0.000 1.136 37 I CB 0.770 38.798 38.000 0.046 0.000 1.137 37 I HN 0.472 nan 8.210 nan 0.000 0.411 38 A N 0.899 123.329 122.820 -0.650 0.000 2.536 38 A HA 0.654 4.984 4.320 0.018 0.000 0.293 38 A C -2.422 174.602 177.584 -0.934 0.000 1.119 38 A CA -0.851 50.481 52.037 -1.175 0.000 0.654 38 A CB 0.092 18.782 19.000 -0.516 0.000 1.291 38 A HN -0.130 nan 8.150 nan 0.000 0.439 39 P HA -0.117 nan 4.420 nan 0.000 0.216 39 P C 0.371 177.600 177.300 -0.119 0.000 1.150 39 P CA 2.181 65.171 63.100 -0.184 0.000 0.843 39 P CB 0.070 31.724 31.700 -0.076 0.000 0.787 40 N N -3.051 115.565 118.700 -0.140 0.000 2.466 40 N HA 0.076 4.827 4.740 0.018 0.000 0.272 40 N C -0.614 174.863 175.510 -0.056 0.000 1.455 40 N CA -0.184 52.822 53.050 -0.074 0.000 0.875 40 N CB 0.286 38.741 38.487 -0.054 0.000 1.372 40 N HN -0.100 nan 8.380 nan 0.000 0.492 41 K N 0.899 121.249 120.400 -0.084 0.000 2.443 41 K HA 0.462 4.792 4.320 0.018 0.000 0.252 41 K C -0.832 175.769 176.600 0.002 0.000 0.933 41 K CA -0.399 55.871 56.287 -0.029 0.000 0.792 41 K CB 2.542 34.998 32.500 -0.074 0.000 1.185 41 K HN 0.042 nan 8.250 nan 0.000 0.425 42 I N 3.168 123.779 120.570 0.068 0.000 2.441 42 I HA 0.309 4.490 4.170 0.018 0.000 0.295 42 I C -0.411 175.788 176.117 0.136 0.000 0.994 42 I CA -1.119 60.238 61.300 0.095 0.000 1.144 42 I CB 1.787 39.845 38.000 0.097 0.000 1.314 42 I HN 0.416 nan 8.210 nan 0.000 0.445 43 L N 6.322 127.631 121.223 0.144 0.000 2.282 43 L HA 0.617 4.968 4.340 0.018 0.000 0.288 43 L C -0.101 176.887 176.870 0.198 0.000 1.033 43 L CA 0.728 55.674 54.840 0.177 0.000 0.807 43 L CB 1.509 43.673 42.059 0.175 0.000 1.209 43 L HN 0.761 nan 8.230 nan 0.000 0.423 44 T N 2.690 117.370 114.554 0.210 0.000 2.598 44 T HA 0.442 4.803 4.350 0.018 0.000 0.289 44 T C -0.676 174.135 174.700 0.186 0.000 1.056 44 T CA -0.694 61.528 62.100 0.203 0.000 1.088 44 T CB 0.873 69.862 68.868 0.202 0.000 1.519 44 T HN 0.736 nan 8.240 nan 0.000 0.488 45 N N -0.457 118.321 118.700 0.129 0.000 2.513 45 N HA 0.399 5.150 4.740 0.018 0.000 0.274 45 N C 1.297 176.748 175.510 -0.098 0.000 1.189 45 N CA -0.001 53.074 53.050 0.041 0.000 0.975 45 N CB 1.002 39.504 38.487 0.026 0.000 1.157 45 N HN 0.699 nan 8.380 nan 0.000 0.465 46 G N -0.081 108.531 108.800 -0.314 0.000 2.418 46 G HA2 -0.276 3.695 3.960 0.018 0.000 0.217 46 G HA3 -0.276 3.695 3.960 0.018 0.000 0.217 46 G C 1.187 175.873 174.900 -0.357 0.000 1.158 46 G CA 0.924 45.678 45.100 -0.578 0.000 0.771 46 G HN 0.655 nan 8.290 nan 0.000 0.545 47 H N -0.475 118.390 119.070 -0.341 0.000 2.491 47 H HA -0.009 4.558 4.556 0.018 0.000 0.290 47 H C 2.411 177.629 175.328 -0.182 0.000 1.050 47 H CA 0.861 56.863 56.048 -0.076 0.000 1.309 47 H CB -0.304 29.466 29.762 0.013 0.000 1.392 47 H HN 0.310 nan 8.280 nan 0.000 0.554 48 c N -0.536 117.958 118.600 -0.177 0.000 2.411 48 c HA -0.096 4.485 4.570 0.018 0.000 0.279 48 c C 2.681 176.280 174.090 -0.820 0.000 1.288 48 c CA 1.252 57.350 56.329 -0.385 0.000 1.764 48 c CB -0.826 41.595 42.510 -0.148 0.000 1.974 48 c HN 0.660 nan 8.230 nan 0.000 0.498 49 V N -4.645 114.914 119.914 -0.593 0.000 3.621 49 V HA 0.334 4.465 4.120 0.018 0.000 0.263 49 V C 0.150 176.040 176.094 -0.339 0.000 1.272 49 V CA 0.222 62.089 62.300 -0.722 0.000 1.080 49 V CB -0.476 30.831 31.823 -0.861 0.000 0.816 49 V HN 0.443 nan 8.190 nan 0.000 0.451 50 Y N 1.532 121.592 120.300 -0.400 0.000 2.396 50 Y HA 0.608 5.168 4.550 0.017 0.000 0.332 50 Y C -0.870 174.802 175.900 -0.380 0.000 1.034 50 Y CA -1.294 56.583 58.100 -0.373 0.000 1.057 50 Y CB 1.564 39.829 38.460 -0.324 0.000 1.220 50 Y HN 0.113 nan 8.280 nan 0.000 0.440 51 N N 3.964 122.075 118.700 -0.982 0.000 2.439 51 N HA 0.147 4.898 4.740 0.018 0.000 0.249 51 N C 0.497 175.548 175.510 -0.766 0.000 1.003 51 N CA 0.337 52.883 53.050 -0.839 0.000 0.942 51 N CB 1.753 39.890 38.487 -0.584 0.000 1.115 51 N HN 0.921 nan 8.380 nan 0.000 0.505 52 T N 2.425 116.820 114.554 -0.266 0.000 2.684 52 T HA -0.147 4.213 4.350 0.018 0.000 0.267 52 T C 1.708 176.312 174.700 -0.161 0.000 1.036 52 T CA 2.013 64.017 62.100 -0.159 0.000 1.148 52 T CB -0.054 68.787 68.868 -0.044 0.000 0.863 52 T HN 0.689 nan 8.240 nan 0.000 0.436 53 A N 1.446 124.205 122.820 -0.103 0.000 1.877 53 A HA -0.086 4.245 4.320 0.018 0.000 0.216 53 A C 2.447 179.956 177.584 -0.126 0.000 1.186 53 A CA 2.176 54.157 52.037 -0.093 0.000 0.620 53 A CB -0.645 18.322 19.000 -0.054 0.000 0.822 53 A HN 0.612 nan 8.150 nan 0.000 0.443 54 S N -1.989 113.600 115.700 -0.185 0.000 2.575 54 S HA 0.181 4.662 4.470 0.018 0.000 0.215 54 S C 0.745 175.222 174.600 -0.204 0.000 0.966 54 S CA 0.280 58.377 58.200 -0.170 0.000 0.911 54 S CB -0.191 62.911 63.200 -0.163 0.000 0.780 54 S HN 0.486 nan 8.310 nan 0.000 0.514 55 R N 0.587 120.904 120.500 -0.306 0.000 3.322 55 R HA -0.130 4.221 4.340 0.018 0.000 0.253 55 R C -0.531 175.582 176.300 -0.311 0.000 0.987 55 R CA 0.808 56.729 56.100 -0.298 0.000 0.666 55 R CB -2.349 27.918 30.300 -0.054 0.000 1.072 55 R HN 0.473 nan 8.270 nan 0.000 0.447 56 S N -0.157 115.206 115.700 -0.561 0.000 2.521 56 S HA 0.564 5.045 4.470 0.018 0.000 0.295 56 S C -0.631 173.761 174.600 -0.345 0.000 1.098 56 S CA -0.790 57.241 58.200 -0.282 0.000 0.999 56 S CB 0.886 63.980 63.200 -0.177 0.000 1.034 56 S HN 0.243 nan 8.310 nan 0.000 0.483 57 Y N 2.174 122.511 120.300 0.063 0.000 2.326 57 Y HA 0.311 4.872 4.550 0.018 0.000 0.333 57 Y C 1.411 177.352 175.900 0.069 0.000 1.240 57 Y CA 0.148 58.343 58.100 0.158 0.000 1.365 57 Y CB 0.809 39.468 38.460 0.331 0.000 1.289 57 Y HN 0.572 nan 8.280 nan 0.000 0.548 58 S N 1.169 116.984 115.700 0.191 0.000 2.585 58 S HA 0.445 4.926 4.470 0.018 0.000 0.273 58 S C -0.059 174.757 174.600 0.361 0.000 1.339 58 S CA -0.766 57.505 58.200 0.117 0.000 1.028 58 S CB 0.605 63.678 63.200 -0.210 0.000 0.906 58 S HN 0.761 nan 8.310 nan 0.000 0.528 59 A N 2.603 125.584 122.820 0.268 0.000 2.440 59 A HA 0.256 4.587 4.320 0.018 0.000 0.251 59 A C 0.288 178.087 177.584 0.358 0.000 1.089 59 A CA -0.285 51.900 52.037 0.247 0.000 0.779 59 A CB -0.022 19.071 19.000 0.154 0.000 1.022 59 A HN 0.748 nan 8.150 nan 0.000 0.492 60 K N 1.439 121.981 120.400 0.237 0.000 2.326 60 K HA 0.400 4.731 4.320 0.018 0.000 0.275 60 K C 0.827 177.473 176.600 0.076 0.000 1.018 60 K CA 0.538 56.937 56.287 0.187 0.000 0.962 60 K CB 1.035 33.498 32.500 -0.061 0.000 0.953 60 K HN 0.824 nan 8.250 nan 0.000 0.475 61 G N 0.750 109.538 108.800 -0.021 0.000 3.340 61 G HA2 0.390 4.360 3.960 0.018 0.000 0.176 61 G HA3 0.390 4.360 3.960 0.018 0.000 0.176 61 G C -0.876 173.916 174.900 -0.179 0.000 1.103 61 G CA -0.275 44.759 45.100 -0.109 0.000 0.779 61 G HN 0.500 nan 8.290 nan 0.000 0.673 62 S N -1.862 113.684 115.700 -0.257 0.000 2.627 62 S HA 0.709 5.190 4.470 0.018 0.000 0.283 62 S C -1.356 172.954 174.600 -0.483 0.000 1.127 62 S CA -0.379 57.608 58.200 -0.355 0.000 0.863 62 S CB 2.159 65.137 63.200 -0.370 0.000 1.121 62 S HN 0.536 nan 8.310 nan 0.000 0.479 63 V N 2.167 121.717 119.914 -0.606 0.000 2.577 63 V HA 0.450 4.581 4.120 0.018 0.000 0.303 63 V C -1.893 173.878 176.094 -0.540 0.000 1.042 63 V CA -0.526 61.522 62.300 -0.420 0.000 0.872 63 V CB 1.191 32.884 31.823 -0.217 0.000 0.998 63 V HN 0.912 nan 8.190 nan 0.000 0.423 64 Y N 5.659 125.936 120.300 -0.038 0.000 2.749 64 Y HA 0.421 4.981 4.550 0.017 0.000 0.343 64 Y C -2.429 173.488 175.900 0.029 0.000 1.015 64 Y CA -2.766 55.340 58.100 0.010 0.000 1.270 64 Y CB 1.608 40.098 38.460 0.050 0.000 1.097 64 Y HN 0.457 nan 8.280 nan 0.000 0.571 65 P HA 0.110 nan 4.420 nan 0.000 0.271 65 P C 0.868 178.286 177.300 0.196 0.000 1.226 65 P CA 0.559 63.756 63.100 0.162 0.000 0.765 65 P CB 1.007 32.779 31.700 0.121 0.000 0.835 66 G N 3.130 112.089 108.800 0.265 0.000 2.283 66 G HA2 -0.336 3.635 3.960 0.018 0.000 0.280 66 G HA3 -0.336 3.635 3.960 0.018 0.000 0.280 66 G C 0.196 175.241 174.900 0.240 0.000 1.029 66 G CA 0.169 45.435 45.100 0.277 0.000 0.840 66 G HN 0.621 nan 8.290 nan 0.000 0.505 67 M N -0.009 119.739 119.600 0.247 0.000 2.248 67 M HA 0.254 4.745 4.480 0.018 0.000 0.343 67 M C 0.348 176.771 176.300 0.205 0.000 1.243 67 M CA 0.830 56.222 55.300 0.154 0.000 1.025 67 M CB 0.126 32.730 32.600 0.006 0.000 1.759 67 M HN 0.387 nan 8.290 nan 0.000 0.452 68 N N 2.338 121.092 118.700 0.090 0.000 2.331 68 N HA 0.146 4.897 4.740 0.018 0.000 0.280 68 N C -1.499 174.011 175.510 0.001 0.000 1.155 68 N CA -0.711 52.366 53.050 0.046 0.000 0.822 68 N CB 1.279 39.763 38.487 -0.005 0.000 1.619 68 N HN 0.779 nan 8.380 nan 0.000 0.476 69 D N 1.405 121.798 120.400 -0.012 0.000 2.692 69 D HA -0.152 4.499 4.640 0.018 0.000 0.233 69 D C -0.239 176.043 176.300 -0.031 0.000 1.172 69 D CA 1.324 55.312 54.000 -0.019 0.000 0.636 69 D CB -1.266 39.519 40.800 -0.026 0.000 1.028 69 D HN 0.607 nan 8.370 nan 0.000 0.419 70 S N -2.214 113.454 115.700 -0.054 0.000 3.402 70 S HA -0.233 4.248 4.470 0.018 0.000 0.329 70 S C 0.385 174.933 174.600 -0.086 0.000 1.194 70 S CA 1.472 59.611 58.200 -0.101 0.000 0.951 70 S CB -0.846 62.303 63.200 -0.084 0.000 0.975 70 S HN 0.497 nan 8.310 nan 0.000 0.574 71 T N 1.501 116.025 114.554 -0.050 0.000 2.792 71 T HA 0.619 4.980 4.350 0.018 0.000 0.280 71 T C 0.266 174.969 174.700 0.005 0.000 0.990 71 T CA 0.062 62.148 62.100 -0.023 0.000 0.960 71 T CB 1.749 70.613 68.868 -0.006 0.000 0.939 71 T HN 0.395 nan 8.240 nan 0.000 0.439 72 A N 3.482 126.319 122.820 0.029 0.000 3.030 72 A HA 0.306 4.637 4.320 0.018 0.000 0.273 72 A C 1.757 179.396 177.584 0.091 0.000 1.841 72 A CA -0.515 51.587 52.037 0.108 0.000 1.479 72 A CB -1.109 18.007 19.000 0.193 0.000 1.048 72 A HN 0.925 nan 8.150 nan 0.000 0.612 73 V N -0.437 119.522 119.914 0.076 0.000 2.759 73 V HA -0.172 3.959 4.120 0.018 0.000 0.256 73 V C 0.988 177.122 176.094 0.067 0.000 1.080 73 V CA 2.140 64.476 62.300 0.060 0.000 1.101 73 V CB -0.966 30.886 31.823 0.048 0.000 0.698 73 V HN 0.724 nan 8.190 nan 0.000 0.477 74 N N 0.648 119.400 118.700 0.086 0.000 2.275 74 N HA 0.524 5.274 4.740 0.018 0.000 0.236 74 N C 0.643 176.200 175.510 0.077 0.000 1.154 74 N CA 0.512 53.609 53.050 0.078 0.000 0.866 74 N CB 1.158 39.698 38.487 0.089 0.000 1.093 74 N HN 0.791 nan 8.380 nan 0.000 0.515 75 G N 0.686 109.538 108.800 0.087 0.000 2.681 75 G HA2 -0.140 3.831 3.960 0.018 0.000 0.220 75 G HA3 -0.140 3.831 3.960 0.018 0.000 0.220 75 G C -0.592 174.357 174.900 0.082 0.000 1.353 75 G CA -0.294 44.852 45.100 0.077 0.000 0.872 75 G HN 0.581 nan 8.290 nan 0.000 0.557 76 S N -1.407 114.301 115.700 0.013 0.000 2.596 76 S HA 1.036 5.517 4.470 0.018 0.000 0.270 76 S C -0.340 174.176 174.600 -0.140 0.000 1.155 76 S CA 0.477 58.605 58.200 -0.119 0.000 0.827 76 S CB 1.583 64.676 63.200 -0.178 0.000 1.130 76 S HN 2.712 nan 8.310 nan 0.000 0.467 77 A N 1.207 123.892 122.820 -0.225 0.000 2.566 77 A HA 0.849 5.180 4.320 0.018 0.000 0.292 77 A C -1.248 176.213 177.584 -0.206 0.000 1.112 77 A CA -0.954 50.986 52.037 -0.162 0.000 0.707 77 A CB 1.145 20.079 19.000 -0.110 0.000 1.302 77 A HN 0.745 nan 8.150 nan 0.000 0.409 78 N N 0.329 118.942 118.700 -0.145 0.000 2.472 78 N HA 0.551 5.302 4.740 0.018 0.000 0.289 78 N C -0.646 174.792 175.510 -0.121 0.000 1.156 78 N CA -0.295 52.670 53.050 -0.142 0.000 0.940 78 N CB 1.092 39.514 38.487 -0.107 0.000 1.200 78 N HN 0.679 nan 8.380 nan 0.000 0.511 79 M N 0.517 120.046 119.600 -0.119 0.000 2.211 79 M HA 0.149 4.640 4.480 0.018 0.000 0.356 79 M C 1.158 177.369 176.300 -0.148 0.000 1.216 79 M CA -0.081 55.162 55.300 -0.095 0.000 1.134 79 M CB 0.980 33.560 32.600 -0.033 0.000 1.564 79 M HN 0.699 nan 8.290 nan 0.000 0.463 80 T N -1.363 113.089 114.554 -0.169 0.000 3.028 80 T HA 0.327 4.688 4.350 0.018 0.000 0.250 80 T C 0.374 174.880 174.700 -0.323 0.000 0.979 80 T CA -0.119 61.856 62.100 -0.208 0.000 1.004 80 T CB 0.470 69.259 68.868 -0.132 0.000 1.120 80 T HN 0.679 nan 8.240 nan 0.000 0.482 81 E N 0.099 120.083 120.200 -0.360 0.000 2.390 81 E HA 0.587 4.948 4.350 0.018 0.000 0.277 81 E C -1.907 174.375 176.600 -0.531 0.000 0.939 81 E CA -0.895 55.192 56.400 -0.522 0.000 0.769 81 E CB 2.044 31.471 29.700 -0.456 0.000 1.251 81 E HN 0.117 nan 8.360 nan 0.000 0.450 82 F N 1.083 120.722 119.950 -0.519 0.000 2.480 82 F HA 0.451 4.990 4.527 0.019 0.000 0.329 82 F C -0.658 174.799 175.800 -0.572 0.000 1.091 82 F CA -1.052 56.714 58.000 -0.391 0.000 0.972 82 F CB 0.829 39.766 39.000 -0.104 0.000 1.150 82 F HN 0.330 nan 8.300 nan 0.000 0.467 83 Y N 1.566 122.085 120.300 0.365 0.000 2.326 83 Y HA 0.673 5.233 4.550 0.017 0.000 0.331 83 Y C -0.595 175.622 175.900 0.528 0.000 0.962 83 Y CA -1.159 57.176 58.100 0.392 0.000 1.167 83 Y CB 1.680 40.288 38.460 0.246 0.000 1.148 83 Y HN 0.237 nan 8.280 nan 0.000 0.463 84 V N 4.560 124.807 119.914 0.555 0.000 2.656 84 V HA 0.484 4.615 4.120 0.018 0.000 0.307 84 V C -2.398 173.668 176.094 -0.047 0.000 1.051 84 V CA -2.551 59.852 62.300 0.173 0.000 0.893 84 V CB 2.130 33.999 31.823 0.078 0.000 0.999 84 V HN 0.523 nan 8.190 nan 0.000 0.426 85 P HA 0.095 nan 4.420 nan 0.000 0.268 85 P C 0.991 178.073 177.300 -0.364 0.000 1.204 85 P CA 0.312 62.976 63.100 -0.727 0.000 0.768 85 P CB 0.823 31.932 31.700 -0.985 0.000 0.842 86 S N 3.122 118.676 115.700 -0.244 0.000 2.380 86 S HA -0.179 4.302 4.470 0.018 0.000 0.229 86 S C 2.157 176.527 174.600 -0.385 0.000 1.043 86 S CA 2.136 60.193 58.200 -0.238 0.000 1.038 86 S CB -1.134 61.968 63.200 -0.163 0.000 0.872 86 S HN 0.674 nan 8.310 nan 0.000 0.456 87 G N -1.147 107.258 108.800 -0.659 0.000 2.432 87 G HA2 -0.206 3.765 3.960 0.018 0.000 0.219 87 G HA3 -0.206 3.765 3.960 0.018 0.000 0.219 87 G C 1.250 175.694 174.900 -0.760 0.000 1.135 87 G CA 0.917 45.327 45.100 -1.150 0.000 0.767 87 G HN 0.653 nan 8.290 nan 0.000 0.550 88 Y N 0.830 120.773 120.300 -0.595 0.000 2.163 88 Y HA -0.060 4.501 4.550 0.018 0.000 0.288 88 Y C 2.675 178.452 175.900 -0.206 0.000 1.136 88 Y CA 0.907 58.850 58.100 -0.262 0.000 1.147 88 Y CB 0.091 38.389 38.460 -0.269 0.000 0.987 88 Y HN 0.057 nan 8.280 nan 0.000 0.509 89 I N 0.724 121.102 120.570 -0.322 0.000 2.264 89 I HA -0.332 3.848 4.170 0.018 0.000 0.248 89 I C 1.464 177.429 176.117 -0.252 0.000 1.111 89 I CA 1.499 62.559 61.300 -0.400 0.000 1.382 89 I CB -1.198 36.551 38.000 -0.418 0.000 1.060 89 I HN 0.412 nan 8.210 nan 0.000 0.418 90 N N -0.047 118.506 118.700 -0.245 0.000 2.395 90 N HA -0.049 4.701 4.740 0.018 0.000 0.175 90 N C 1.740 177.167 175.510 -0.139 0.000 1.029 90 N CA 1.573 54.522 53.050 -0.168 0.000 0.897 90 N CB 0.175 38.566 38.487 -0.160 0.000 0.991 90 N HN 0.521 nan 8.380 nan 0.000 0.441 91 T N -4.929 109.527 114.554 -0.164 0.000 2.954 91 T HA 0.265 4.625 4.350 0.018 0.000 0.252 91 T C 1.350 175.962 174.700 -0.148 0.000 0.983 91 T CA 0.668 62.714 62.100 -0.090 0.000 0.941 91 T CB 0.417 69.306 68.868 0.036 0.000 1.141 91 T HN 0.120 nan 8.240 nan 0.000 0.500 92 G N 2.090 110.678 108.800 -0.353 0.000 2.203 92 G HA2 -0.050 3.921 3.960 0.018 0.000 0.263 92 G HA3 -0.050 3.921 3.960 0.018 0.000 0.263 92 G C 0.346 175.165 174.900 -0.136 0.000 1.012 92 G CA 0.237 45.004 45.100 -0.555 0.000 0.749 92 G HN 1.284 nan 8.290 nan 0.000 0.512 93 A N -0.334 122.529 122.820 0.071 0.000 2.351 93 A HA 0.769 5.100 4.320 0.018 0.000 0.257 93 A C 1.628 179.333 177.584 0.201 0.000 1.087 93 A CA 1.001 53.118 52.037 0.134 0.000 0.798 93 A CB 0.580 19.655 19.000 0.125 0.000 1.033 93 A HN 0.797 nan 8.150 nan 0.000 0.488 94 S N -0.010 115.767 115.700 0.128 0.000 2.400 94 S HA -0.197 4.284 4.470 0.018 0.000 0.232 94 S C 2.056 176.706 174.600 0.083 0.000 1.025 94 S CA 1.781 60.063 58.200 0.136 0.000 0.993 94 S CB -0.317 62.997 63.200 0.190 0.000 0.808 94 S HN 0.863 nan 8.310 nan 0.000 0.478 95 Q N -0.613 119.160 119.800 -0.045 0.000 2.437 95 Q HA -0.080 4.270 4.340 0.018 0.000 0.210 95 Q C 0.393 176.314 176.000 -0.131 0.000 0.972 95 Q CA 1.255 56.969 55.803 -0.149 0.000 0.903 95 Q CB -0.310 28.218 28.738 -0.351 0.000 0.967 95 Q HN 0.611 nan 8.270 nan 0.000 0.486 96 Y N 0.156 120.493 120.300 0.062 0.000 2.584 96 Y HA 0.258 4.820 4.550 0.020 0.000 0.254 96 Y C -0.168 175.355 175.900 -0.629 0.000 1.177 96 Y CA -1.095 56.824 58.100 -0.302 0.000 1.216 96 Y CB 0.552 38.921 38.460 -0.151 0.000 1.172 96 Y HN 0.090 nan 8.280 nan 0.000 0.529 97 D N 1.741 122.052 120.400 -0.148 0.000 2.713 97 D HA 0.169 4.820 4.640 0.018 0.000 0.229 97 D C -0.850 175.374 176.300 -0.127 0.000 1.136 97 D CA 0.094 53.884 54.000 -0.350 0.000 1.010 97 D CB -0.888 39.860 40.800 -0.087 0.000 1.084 97 D HN 0.164 nan 8.370 nan 0.000 0.495 98 F N -0.607 119.238 119.950 -0.176 0.000 2.686 98 F HA 0.861 5.398 4.527 0.018 0.000 0.311 98 F C -1.121 174.606 175.800 -0.121 0.000 1.128 98 F CA -1.483 56.480 58.000 -0.063 0.000 0.946 98 F CB 0.903 39.963 39.000 0.100 0.000 1.336 98 F HN 0.018 nan 8.300 nan 0.000 0.457 99 A N 0.661 123.621 122.820 0.235 0.000 2.601 99 A HA 0.780 5.111 4.320 0.018 0.000 0.291 99 A C -2.262 175.516 177.584 0.324 0.000 1.075 99 A CA -0.832 51.348 52.037 0.237 0.000 0.671 99 A CB 1.480 20.519 19.000 0.066 0.000 1.277 99 A HN 1.040 nan 8.150 nan 0.000 0.417 100 V N 1.097 121.261 119.914 0.417 0.000 2.680 100 V HA 0.609 4.739 4.120 0.018 0.000 0.309 100 V C -0.617 175.715 176.094 0.397 0.000 1.052 100 V CA -0.339 62.181 62.300 0.367 0.000 0.908 100 V CB 1.729 33.744 31.823 0.319 0.000 1.001 100 V HN 0.699 nan 8.190 nan 0.000 0.431 101 I N 3.242 123.997 120.570 0.307 0.000 2.465 101 I HA 0.468 4.649 4.170 0.018 0.000 0.291 101 I C -0.130 176.110 176.117 0.204 0.000 1.014 101 I CA -0.673 60.802 61.300 0.292 0.000 1.093 101 I CB 1.930 40.111 38.000 0.301 0.000 1.267 101 I HN 0.524 nan 8.210 nan 0.000 0.431 102 K N 4.217 124.708 120.400 0.151 0.000 2.174 102 K HA 0.441 4.771 4.320 0.018 0.000 0.275 102 K C -0.186 176.421 176.600 0.013 0.000 1.015 102 K CA -0.319 56.026 56.287 0.096 0.000 0.933 102 K CB 1.097 33.663 32.500 0.109 0.000 1.025 102 K HN 0.761 nan 8.250 nan 0.000 0.463 103 T N -0.619 113.931 114.554 -0.007 0.000 2.952 103 T HA 0.147 4.507 4.350 0.018 0.000 0.286 103 T C 0.788 175.461 174.700 -0.046 0.000 1.024 103 T CA -0.717 61.360 62.100 -0.039 0.000 1.029 103 T CB 1.259 70.101 68.868 -0.042 0.000 1.094 103 T HN 0.677 nan 8.240 nan 0.000 0.515 104 D N -0.001 120.365 120.400 -0.058 0.000 2.289 104 D HA 0.023 4.673 4.640 0.018 0.000 0.207 104 D C 0.963 177.238 176.300 -0.042 0.000 0.966 104 D CA 0.602 54.570 54.000 -0.053 0.000 0.868 104 D CB -0.483 40.281 40.800 -0.060 0.000 0.943 104 D HN 0.755 nan 8.370 nan 0.000 0.514 105 T N -2.921 111.609 114.554 -0.040 0.000 2.907 105 T HA 0.432 4.793 4.350 0.018 0.000 0.290 105 T C -0.330 174.356 174.700 -0.024 0.000 1.066 105 T CA -1.033 61.050 62.100 -0.029 0.000 1.012 105 T CB 0.990 69.842 68.868 -0.025 0.000 1.184 105 T HN -0.091 nan 8.240 nan 0.000 0.522 106 N N 0.716 119.409 118.700 -0.013 0.000 3.303 106 N HA 0.254 5.004 4.740 0.018 0.000 0.304 106 N C 1.041 176.560 175.510 0.014 0.000 1.302 106 N CA -0.194 52.853 53.050 -0.005 0.000 1.213 106 N CB -0.157 38.331 38.487 0.001 0.000 1.481 106 N HN 0.541 nan 8.380 nan 0.000 0.546 107 I N 0.012 120.588 120.570 0.009 0.000 2.614 107 I HA -0.105 4.075 4.170 0.018 0.000 0.258 107 I C 2.120 178.275 176.117 0.063 0.000 1.189 107 I CA 0.851 62.166 61.300 0.026 0.000 1.462 107 I CB 0.124 38.128 38.000 0.007 0.000 1.092 107 I HN 0.380 nan 8.210 nan 0.000 0.442 108 G N 0.451 109.300 108.800 0.080 0.000 2.471 108 G HA2 -0.236 3.735 3.960 0.018 0.000 0.219 108 G HA3 -0.236 3.735 3.960 0.018 0.000 0.219 108 G C 1.327 176.378 174.900 0.251 0.000 1.125 108 G CA 0.445 45.658 45.100 0.189 0.000 0.775 108 G HN 0.366 nan 8.290 nan 0.000 0.548 109 N N 0.419 119.216 118.700 0.162 0.000 2.457 109 N HA -0.071 4.680 4.740 0.018 0.000 0.180 109 N C 2.523 178.077 175.510 0.074 0.000 1.050 109 N CA 1.497 54.625 53.050 0.129 0.000 0.906 109 N CB -0.059 38.486 38.487 0.097 0.000 0.968 109 N HN 0.526 nan 8.380 nan 0.000 0.445 110 T N -1.853 112.741 114.554 0.066 0.000 2.852 110 T HA -0.029 4.331 4.350 0.018 0.000 0.256 110 T C 1.971 176.699 174.700 0.047 0.000 1.038 110 T CA 1.231 63.359 62.100 0.047 0.000 1.141 110 T CB -0.631 68.262 68.868 0.042 0.000 0.869 110 T HN 0.004 nan 8.240 nan 0.000 0.439 111 V N -1.328 118.624 119.914 0.064 0.000 3.471 111 V HA 0.630 4.761 4.120 0.018 0.000 0.258 111 V C 1.275 177.397 176.094 0.046 0.000 1.192 111 V CA 0.124 62.460 62.300 0.060 0.000 1.116 111 V CB -1.164 30.707 31.823 0.079 0.000 0.792 111 V HN 1.055 nan 8.190 nan 0.000 0.459 112 G N 0.331 109.163 108.800 0.054 0.000 2.707 112 G HA2 -0.001 3.969 3.960 0.018 0.000 0.686 112 G HA3 -0.001 3.969 3.960 0.018 0.000 0.686 112 G C -0.882 174.069 174.900 0.086 0.000 1.315 112 G CA -0.144 44.936 45.100 -0.032 0.000 0.832 112 G HN 1.807 nan 8.290 nan 0.000 0.573 113 Y N -2.275 118.033 120.300 0.014 0.000 2.655 113 Y HA 0.888 5.449 4.550 0.017 0.000 0.336 113 Y C -0.103 175.804 175.900 0.012 0.000 1.154 113 Y CA -1.689 56.422 58.100 0.019 0.000 1.055 113 Y CB 0.933 39.405 38.460 0.021 0.000 1.295 113 Y HN 0.668 nan 8.280 nan 0.000 0.465 114 R N 1.415 122.048 120.500 0.223 0.000 2.474 114 R HA 0.549 4.900 4.340 0.018 0.000 0.295 114 R C -0.507 175.890 176.300 0.161 0.000 0.980 114 R CA -0.588 55.583 56.100 0.118 0.000 0.934 114 R CB 1.823 32.178 30.300 0.092 0.000 1.101 114 R HN 0.992 nan 8.270 nan 0.000 0.469 115 S N 1.749 117.506 115.700 0.094 0.000 2.672 115 S HA 0.577 5.058 4.470 0.018 0.000 0.276 115 S C 0.472 175.120 174.600 0.080 0.000 1.207 115 S CA -0.777 57.480 58.200 0.095 0.000 1.002 115 S CB 1.057 64.291 63.200 0.058 0.000 0.998 115 S HN 0.468 nan 8.310 nan 0.000 0.542 116 I N 1.032 121.653 120.570 0.085 0.000 2.404 116 I HA 0.444 4.624 4.170 0.018 0.000 0.293 116 I C 0.201 176.354 176.117 0.059 0.000 0.992 116 I CA -0.595 60.759 61.300 0.090 0.000 1.149 116 I CB 1.734 39.824 38.000 0.151 0.000 1.315 116 I HN 0.659 nan 8.210 nan 0.000 0.446 117 R N 6.123 126.640 120.500 0.028 0.000 2.265 117 R HA 0.279 4.629 4.340 0.018 0.000 0.328 117 R C -0.378 175.919 176.300 -0.005 0.000 0.969 117 R CA -0.521 55.586 56.100 0.010 0.000 0.832 117 R CB 1.110 31.406 30.300 -0.006 0.000 1.139 117 R HN 0.613 nan 8.270 nan 0.000 0.457 118 Q N 3.452 123.259 119.800 0.012 0.000 2.300 118 Q HA 0.190 4.541 4.340 0.018 0.000 0.280 118 Q C -0.580 175.408 176.000 -0.019 0.000 1.033 118 Q CA -0.165 55.639 55.803 0.003 0.000 0.903 118 Q CB 0.895 29.650 28.738 0.027 0.000 1.195 118 Q HN 0.536 nan 8.270 nan 0.000 0.386 119 V N 0.531 120.421 119.914 -0.041 0.000 3.001 119 V HA 0.592 4.723 4.120 0.018 0.000 0.314 119 V C 0.368 176.441 176.094 -0.034 0.000 1.099 119 V CA 0.070 62.345 62.300 -0.041 0.000 0.989 119 V CB 1.490 33.275 31.823 -0.062 0.000 1.040 119 V HN 0.963 nan 8.190 nan 0.000 0.434 120 T N -0.370 114.170 114.554 -0.025 0.000 3.087 120 T HA 0.339 4.700 4.350 0.018 0.000 0.237 120 T C 0.488 175.175 174.700 -0.023 0.000 0.990 120 T CA 0.453 62.541 62.100 -0.019 0.000 1.160 120 T CB -0.352 68.511 68.868 -0.008 0.000 0.923 120 T HN 0.698 nan 8.240 nan 0.000 0.442 121 N N 0.194 118.883 118.700 -0.019 0.000 2.296 121 N HA 0.619 5.369 4.740 0.018 0.000 0.294 121 N C -0.345 175.155 175.510 -0.017 0.000 1.033 121 N CA -0.497 52.544 53.050 -0.015 0.000 0.839 121 N CB 2.697 41.181 38.487 -0.006 0.000 1.395 121 N HN 0.053 nan 8.380 nan 0.000 0.479 122 L N 0.425 121.639 121.223 -0.015 0.000 2.731 122 L HA 0.219 4.569 4.340 0.018 0.000 0.240 122 L C 0.096 176.972 176.870 0.010 0.000 1.120 122 L CA 0.218 55.052 54.840 -0.009 0.000 0.913 122 L CB 0.403 42.452 42.059 -0.017 0.000 1.213 122 L HN 0.554 nan 8.230 nan 0.000 0.515 123 T N 0.877 115.441 114.554 0.017 0.000 2.849 123 T HA 0.189 4.549 4.350 0.018 0.000 0.289 123 T C 1.232 175.945 174.700 0.022 0.000 1.010 123 T CA 1.241 63.358 62.100 0.028 0.000 1.161 123 T CB 0.616 69.499 68.868 0.025 0.000 0.989 123 T HN 0.606 nan 8.240 nan 0.000 0.523 124 G N 3.270 112.087 108.800 0.028 0.000 2.225 124 G HA2 -0.272 3.699 3.960 0.018 0.000 0.254 124 G HA3 -0.272 3.699 3.960 0.018 0.000 0.254 124 G C 0.387 175.296 174.900 0.016 0.000 0.988 124 G CA 0.109 45.222 45.100 0.021 0.000 0.625 124 G HN 0.827 nan 8.290 nan 0.000 0.527 125 T N 2.273 116.835 114.554 0.013 0.000 2.884 125 T HA 0.499 4.859 4.350 0.018 0.000 0.298 125 T C 0.527 175.229 174.700 0.003 0.000 0.998 125 T CA 0.725 62.827 62.100 0.003 0.000 1.124 125 T CB 1.239 70.103 68.868 -0.006 0.000 0.931 125 T HN 0.215 nan 8.240 nan 0.000 0.531 126 T N 4.767 119.318 114.554 -0.004 0.000 2.780 126 T HA 0.498 4.859 4.350 0.018 0.000 0.294 126 T C 0.462 175.145 174.700 -0.028 0.000 0.949 126 T CA -0.438 61.656 62.100 -0.010 0.000 1.074 126 T CB -0.264 68.600 68.868 -0.006 0.000 0.910 126 T HN 0.534 nan 8.240 nan 0.000 0.501 127 I N -0.017 120.525 120.570 -0.048 0.000 2.957 127 I HA 0.768 4.948 4.170 0.018 0.000 0.310 127 I C -0.570 175.496 176.117 -0.085 0.000 1.063 127 I CA -1.327 59.926 61.300 -0.078 0.000 1.033 127 I CB 2.190 40.117 38.000 -0.122 0.000 1.230 127 I HN 0.329 nan 8.210 nan 0.000 0.447 128 K N 4.026 124.377 120.400 -0.081 0.000 2.345 128 K HA 0.653 4.984 4.320 0.018 0.000 0.255 128 K C -1.722 174.833 176.600 -0.074 0.000 0.934 128 K CA -0.653 55.600 56.287 -0.057 0.000 0.801 128 K CB 1.922 34.409 32.500 -0.022 0.000 1.137 128 K HN 0.751 nan 8.250 nan 0.000 0.424 129 I N 2.666 123.192 120.570 -0.073 0.000 2.382 129 I HA 0.178 4.359 4.170 0.018 0.000 0.286 129 I C -0.594 175.533 176.117 0.017 0.000 1.002 129 I CA -0.579 60.685 61.300 -0.059 0.000 1.135 129 I CB 1.923 39.832 38.000 -0.152 0.000 1.288 129 I HN 0.480 nan 8.210 nan 0.000 0.448 130 S N 3.961 119.698 115.700 0.063 0.000 2.521 130 S HA 0.947 5.428 4.470 0.018 0.000 0.295 130 S C -0.259 174.397 174.600 0.094 0.000 1.098 130 S CA -0.238 58.021 58.200 0.097 0.000 0.999 130 S CB 1.742 65.055 63.200 0.188 0.000 1.034 130 S HN 0.911 nan 8.310 nan 0.000 0.483 131 G N 2.367 111.189 108.800 0.037 0.000 2.450 131 G HA2 0.393 4.363 3.960 0.018 0.000 0.273 131 G HA3 0.393 4.363 3.960 0.018 0.000 0.273 131 G C -2.206 172.596 174.900 -0.163 0.000 1.221 131 G CA -0.456 44.671 45.100 0.045 0.000 0.900 131 G HN 0.560 nan 8.290 nan 0.000 0.483 132 Y N 2.299 122.756 120.300 0.263 0.000 2.837 132 Y HA 0.418 4.980 4.550 0.020 0.000 0.356 132 Y C -2.071 173.972 175.900 0.239 0.000 1.035 132 Y CA -1.782 56.479 58.100 0.267 0.000 1.165 132 Y CB 1.624 40.286 38.460 0.336 0.000 1.147 132 Y HN 0.187 nan 8.280 nan 0.000 0.628 133 P HA 0.087 nan 4.420 nan 0.000 0.275 133 P C 0.897 178.283 177.300 0.144 0.000 1.227 133 P CA 0.199 63.415 63.100 0.192 0.000 0.781 133 P CB 1.746 33.473 31.700 0.045 0.000 0.906 134 G N 2.632 111.588 108.800 0.260 0.000 2.448 134 G HA2 -0.191 3.779 3.960 0.018 0.000 0.218 134 G HA3 -0.191 3.779 3.960 0.018 0.000 0.218 134 G C 0.974 175.843 174.900 -0.050 0.000 1.135 134 G CA 0.452 45.669 45.100 0.195 0.000 0.784 134 G HN 0.551 nan 8.290 nan 0.000 0.543 135 D N 1.139 121.289 120.400 -0.417 0.000 2.149 135 D HA -0.074 4.576 4.640 0.018 0.000 0.201 135 D C 1.948 177.973 176.300 -0.459 0.000 0.972 135 D CA 0.687 54.253 54.000 -0.723 0.000 0.835 135 D CB -0.308 39.605 40.800 -1.479 0.000 0.966 135 D HN 0.080 nan 8.370 nan 0.000 0.476 136 K N 0.150 120.264 120.400 -0.476 0.000 2.211 136 K HA 0.057 4.388 4.320 0.018 0.000 0.203 136 K C 2.266 178.755 176.600 -0.186 0.000 1.050 136 K CA 0.449 56.450 56.287 -0.478 0.000 0.945 136 K CB -0.326 31.591 32.500 -0.971 0.000 0.732 136 K HN 0.356 nan 8.250 nan 0.000 0.451 137 M N 0.203 119.741 119.600 -0.104 0.000 2.117 137 M HA -0.148 4.342 4.480 0.018 0.000 0.262 137 M C 2.418 178.696 176.300 -0.037 0.000 1.065 137 M CA 1.501 56.787 55.300 -0.023 0.000 1.114 137 M CB -0.361 32.249 32.600 0.016 0.000 1.361 137 M HN 0.107 nan 8.290 nan 0.000 0.408 138 R N 0.682 121.140 120.500 -0.069 0.000 2.073 138 R HA -0.149 4.202 4.340 0.018 0.000 0.234 138 R C 2.297 178.559 176.300 -0.064 0.000 1.134 138 R CA 2.237 58.302 56.100 -0.058 0.000 0.952 138 R CB -0.319 29.936 30.300 -0.076 0.000 0.850 138 R HN 0.419 nan 8.270 nan 0.000 0.433 139 S N -0.690 114.949 115.700 -0.103 0.000 2.414 139 S HA -0.087 4.394 4.470 0.018 0.000 0.227 139 S C 1.937 176.513 174.600 -0.039 0.000 1.022 139 S CA 1.113 59.262 58.200 -0.086 0.000 0.958 139 S CB -0.136 62.983 63.200 -0.136 0.000 0.797 139 S HN 0.607 nan 8.310 nan 0.000 0.493 140 T N -3.061 111.483 114.554 -0.016 0.000 3.044 140 T HA 0.451 4.812 4.350 0.018 0.000 0.250 140 T C 1.660 176.373 174.700 0.022 0.000 1.081 140 T CA 0.703 62.822 62.100 0.033 0.000 1.040 140 T CB -0.396 68.540 68.868 0.114 0.000 0.962 140 T HN 1.166 nan 8.240 nan 0.000 0.506 141 G N 1.984 110.788 108.800 0.006 0.000 2.187 141 G HA2 -0.245 3.725 3.960 0.018 0.000 0.261 141 G HA3 -0.245 3.725 3.960 0.018 0.000 0.261 141 G C -0.109 174.793 174.900 0.003 0.000 1.000 141 G CA 0.547 45.648 45.100 0.003 0.000 0.718 141 G HN 0.707 nan 8.290 nan 0.000 0.519 142 K N -0.486 119.924 120.400 0.017 0.000 2.426 142 K HA 0.575 4.906 4.320 0.018 0.000 0.251 142 K C -0.484 176.124 176.600 0.013 0.000 0.941 142 K CA -1.008 55.284 56.287 0.007 0.000 0.808 142 K CB 2.900 35.413 32.500 0.021 0.000 1.265 142 K HN 0.024 nan 8.250 nan 0.000 0.432 143 V N 2.303 122.183 119.914 -0.055 0.000 2.372 143 V HA 0.178 4.308 4.120 0.018 0.000 0.261 143 V C -0.209 175.921 176.094 0.060 0.000 1.055 143 V CA 0.030 62.271 62.300 -0.099 0.000 0.930 143 V CB 0.398 31.952 31.823 -0.447 0.000 1.031 143 V HN 0.711 nan 8.190 nan 0.000 0.479 144 S N 3.539 119.366 115.700 0.211 0.000 2.627 144 S HA 0.512 4.993 4.470 0.018 0.000 0.283 144 S C -0.762 173.856 174.600 0.030 0.000 1.127 144 S CA -0.711 57.577 58.200 0.146 0.000 0.863 144 S CB 2.208 65.420 63.200 0.019 0.000 1.121 144 S HN 0.758 nan 8.310 nan 0.000 0.479 145 Q N 0.306 119.923 119.800 -0.305 0.000 2.256 145 Q HA 0.406 4.757 4.340 0.018 0.000 0.254 145 Q C -1.897 173.827 176.000 -0.460 0.000 0.916 145 Q CA -0.353 55.084 55.803 -0.611 0.000 0.932 145 Q CB 0.760 29.193 28.738 -0.509 0.000 1.207 145 Q HN 0.620 nan 8.270 nan 0.000 0.426 146 W N 2.701 123.828 121.300 -0.287 0.000 2.819 146 W HA 0.347 5.016 4.660 0.014 0.000 0.337 146 W C -0.546 175.907 176.519 -0.110 0.000 1.077 146 W CA -0.556 56.691 57.345 -0.163 0.000 1.226 146 W CB 1.439 30.829 29.460 -0.116 0.000 1.419 146 W HN 0.558 nan 8.180 nan 0.000 0.502 147 E N 2.289 122.555 120.200 0.111 0.000 2.336 147 E HA 0.869 5.229 4.350 0.018 0.000 0.267 147 E C -1.377 175.276 176.600 0.089 0.000 0.906 147 E CA -1.257 55.197 56.400 0.090 0.000 0.781 147 E CB 3.158 32.911 29.700 0.089 0.000 1.261 147 E HN 0.510 nan 8.360 nan 0.000 0.436 148 M N 1.342 120.978 119.600 0.060 0.000 2.414 148 M HA 0.371 4.861 4.480 0.018 0.000 0.287 148 M C -1.906 174.401 176.300 0.011 0.000 1.181 148 M CA -0.257 55.068 55.300 0.042 0.000 0.933 148 M CB 2.571 35.198 32.600 0.045 0.000 1.732 148 M HN 0.643 nan 8.290 nan 0.000 0.486 149 S N 1.285 116.991 115.700 0.011 0.000 2.568 149 S HA 1.031 5.511 4.470 0.018 0.000 0.302 149 S C -0.402 174.197 174.600 -0.002 0.000 1.082 149 S CA -0.347 57.849 58.200 -0.008 0.000 1.009 149 S CB 2.035 65.237 63.200 0.003 0.000 1.069 149 S HN 0.947 nan 8.310 nan 0.000 0.500 150 G N 0.401 109.193 108.800 -0.013 0.000 2.495 150 G HA2 0.505 4.476 3.960 0.018 0.000 0.294 150 G HA3 0.505 4.476 3.960 0.018 0.000 0.294 150 G C -1.506 173.404 174.900 0.017 0.000 1.397 150 G CA -0.617 44.492 45.100 0.015 0.000 0.790 150 G HN 0.599 nan 8.290 nan 0.000 0.486 151 S N -1.006 114.722 115.700 0.045 0.000 2.585 151 S HA 0.522 5.003 4.470 0.018 0.000 0.277 151 S C 0.353 175.012 174.600 0.098 0.000 1.241 151 S CA -0.473 57.758 58.200 0.052 0.000 1.041 151 S CB 1.695 64.923 63.200 0.046 0.000 0.987 151 S HN 0.633 nan 8.310 nan 0.000 0.512 152 V N 3.522 123.492 119.914 0.094 0.000 2.446 152 V HA 0.082 4.212 4.120 0.018 0.000 0.276 152 V C 1.556 177.716 176.094 0.111 0.000 1.030 152 V CA 0.397 62.783 62.300 0.144 0.000 1.033 152 V CB 0.348 32.235 31.823 0.106 0.000 0.993 152 V HN 1.175 nan 8.190 nan 0.000 0.477 153 T N 2.915 117.545 114.554 0.127 0.000 3.044 153 T HA 0.183 4.544 4.350 0.018 0.000 0.255 153 T C 0.604 175.344 174.700 0.066 0.000 1.073 153 T CA 0.028 62.177 62.100 0.082 0.000 1.125 153 T CB 0.199 69.110 68.868 0.073 0.000 0.908 153 T HN 0.729 nan 8.240 nan 0.000 0.480 154 R N 0.556 121.116 120.500 0.100 0.000 2.747 154 R HA 0.700 5.050 4.340 0.018 0.000 0.272 154 R C -1.765 174.656 176.300 0.202 0.000 1.032 154 R CA -1.112 55.047 56.100 0.098 0.000 0.896 154 R CB 1.198 31.509 30.300 0.018 0.000 1.253 154 R HN 0.398 nan 8.270 nan 0.000 0.461 155 E N 0.290 120.595 120.200 0.175 0.000 2.429 155 E HA 0.365 4.725 4.350 0.018 0.000 0.280 155 E C -1.701 174.983 176.600 0.139 0.000 1.068 155 E CA -0.906 55.596 56.400 0.169 0.000 0.837 155 E CB 2.033 31.756 29.700 0.038 0.000 1.357 155 E HN 0.709 nan 8.360 nan 0.000 0.455 156 D N -0.425 120.040 120.400 0.108 0.000 2.808 156 D HA 0.211 4.862 4.640 0.018 0.000 0.249 156 D C 0.681 176.985 176.300 0.007 0.000 1.151 156 D CA -0.192 53.844 54.000 0.060 0.000 1.089 156 D CB 0.419 41.270 40.800 0.085 0.000 1.295 156 D HN 0.378 nan 8.370 nan 0.000 0.631 157 T N -2.067 112.487 114.554 0.000 0.000 2.951 157 T HA -0.003 4.357 4.350 0.018 0.000 0.268 157 T C 0.669 175.350 174.700 -0.032 0.000 1.073 157 T CA 1.579 63.671 62.100 -0.012 0.000 1.134 157 T CB -0.618 68.248 68.868 -0.003 0.000 0.884 157 T HN 0.421 nan 8.240 nan 0.000 0.479 158 N N -0.682 117.990 118.700 -0.048 0.000 2.332 158 N HA 0.350 5.100 4.740 0.018 0.000 0.190 158 N C -0.398 175.037 175.510 -0.124 0.000 1.117 158 N CA 0.003 53.011 53.050 -0.070 0.000 0.883 158 N CB 0.669 39.114 38.487 -0.068 0.000 1.089 158 N HN 0.279 nan 8.380 nan 0.000 0.480 159 L N 0.270 121.381 121.223 -0.187 0.000 2.341 159 L HA 0.849 5.200 4.340 0.018 0.000 0.267 159 L C -0.828 175.738 176.870 -0.507 0.000 1.009 159 L CA -1.256 53.346 54.840 -0.397 0.000 0.819 159 L CB 1.968 43.667 42.059 -0.600 0.000 1.323 159 L HN -0.106 nan 8.230 nan 0.000 0.425 160 A N 1.354 123.830 122.820 -0.574 0.000 2.374 160 A HA 0.862 5.193 4.320 0.018 0.000 0.317 160 A C -1.715 175.465 177.584 -0.673 0.000 1.094 160 A CA -0.359 51.431 52.037 -0.411 0.000 0.765 160 A CB 1.138 20.078 19.000 -0.099 0.000 1.268 160 A HN 0.566 nan 8.150 nan 0.000 0.438 161 Y N -0.322 119.880 120.300 -0.164 0.000 2.536 161 Y HA 0.681 5.238 4.550 0.012 0.000 0.347 161 Y C -0.457 175.323 175.900 -0.199 0.000 1.000 161 Y CA -0.513 57.345 58.100 -0.403 0.000 1.051 161 Y CB 1.996 40.261 38.460 -0.325 0.000 1.259 161 Y HN 0.782 nan 8.280 nan 0.000 0.468 162 Y N -3.263 117.138 120.300 0.169 0.000 2.641 162 Y HA 0.453 5.008 4.550 0.008 0.000 0.333 162 Y C 0.095 176.059 175.900 0.106 0.000 1.174 162 Y CA -1.236 56.927 58.100 0.106 0.000 1.057 162 Y CB 0.961 39.463 38.460 0.070 0.000 1.322 162 Y HN 0.488 nan 8.280 nan 0.000 0.457 163 T N -1.412 113.301 114.554 0.265 0.000 3.122 163 T HA 0.342 4.703 4.350 0.018 0.000 0.250 163 T C 0.341 175.162 174.700 0.202 0.000 1.067 163 T CA -0.133 62.078 62.100 0.186 0.000 0.966 163 T CB -0.526 68.410 68.868 0.113 0.000 1.002 163 T HN 0.531 nan 8.240 nan 0.000 0.542 164 I N 3.167 123.902 120.570 0.276 0.000 2.752 164 I HA 0.012 4.192 4.170 0.018 0.000 0.289 164 I C 0.142 176.354 176.117 0.158 0.000 1.197 164 I CA 0.086 61.480 61.300 0.157 0.000 1.432 164 I CB 0.297 38.311 38.000 0.024 0.000 1.359 164 I HN 0.186 nan 8.210 nan 0.000 0.571 165 D N 5.109 125.564 120.400 0.093 0.000 2.350 165 D HA 0.282 4.932 4.640 0.018 0.000 0.249 165 D C 0.142 176.477 176.300 0.058 0.000 1.119 165 D CA 0.261 54.312 54.000 0.085 0.000 0.886 165 D CB 1.306 42.144 40.800 0.064 0.000 1.195 165 D HN 0.628 nan 8.370 nan 0.000 0.437 166 T N -1.387 113.214 114.554 0.078 0.000 2.868 166 T HA 0.691 5.051 4.350 0.018 0.000 0.306 166 T C -0.938 173.883 174.700 0.202 0.000 1.224 166 T CA -0.901 61.235 62.100 0.061 0.000 1.012 166 T CB 1.498 70.282 68.868 -0.140 0.000 1.221 166 T HN 0.260 nan 8.240 nan 0.000 0.499 167 F N 0.483 120.458 119.950 0.042 0.000 2.643 167 F HA 0.656 5.193 4.527 0.016 0.000 0.314 167 F C 0.422 176.284 175.800 0.104 0.000 1.096 167 F CA -0.711 57.323 58.000 0.056 0.000 0.953 167 F CB 2.261 41.263 39.000 0.004 0.000 1.345 167 F HN 0.859 nan 8.300 nan 0.000 0.468 168 S N 1.808 117.355 115.700 -0.255 0.000 2.642 168 S HA 0.343 4.823 4.470 0.018 0.000 0.308 168 S C 0.856 175.611 174.600 0.258 0.000 1.255 168 S CA 1.616 59.800 58.200 -0.027 0.000 1.057 168 S CB -0.339 62.749 63.200 -0.188 0.000 0.785 168 S HN 1.690 nan 8.310 nan 0.000 0.500 169 G N 5.128 114.074 108.800 0.243 0.000 2.313 169 G HA2 -0.229 3.742 3.960 0.018 0.000 0.215 169 G HA3 -0.229 3.742 3.960 0.018 0.000 0.215 169 G C 0.875 175.969 174.900 0.323 0.000 1.023 169 G CA 0.306 45.590 45.100 0.307 0.000 0.626 169 G HN 0.636 nan 8.290 nan 0.000 0.503 170 N N 1.255 120.135 118.700 0.300 0.000 2.459 170 N HA 0.049 4.800 4.740 0.018 0.000 0.181 170 N C 0.843 176.579 175.510 0.378 0.000 1.046 170 N CA 0.901 54.131 53.050 0.300 0.000 0.904 170 N CB -0.088 38.525 38.487 0.210 0.000 0.964 170 N HN 0.426 nan 8.380 nan 0.000 0.444 171 S N -0.190 115.713 115.700 0.339 0.000 2.784 171 S HA 0.161 4.642 4.470 0.018 0.000 0.322 171 S C 1.390 176.143 174.600 0.256 0.000 1.234 171 S CA 0.813 59.172 58.200 0.265 0.000 1.064 171 S CB 0.110 63.411 63.200 0.169 0.000 0.787 171 S HN 0.608 nan 8.310 nan 0.000 0.506 172 G N 3.062 112.008 108.800 0.244 0.000 2.176 172 G HA2 -0.247 3.723 3.960 0.018 0.000 0.232 172 G HA3 -0.247 3.723 3.960 0.018 0.000 0.232 172 G C 0.179 175.230 174.900 0.252 0.000 0.986 172 G CA -0.029 45.211 45.100 0.233 0.000 0.643 172 G HN 0.731 nan 8.290 nan 0.000 0.522 173 S N 1.154 117.023 115.700 0.282 0.000 2.537 173 S HA 0.551 5.031 4.470 0.018 0.000 0.286 173 S C 0.906 175.626 174.600 0.199 0.000 1.299 173 S CA 0.327 58.668 58.200 0.235 0.000 1.067 173 S CB 1.261 64.583 63.200 0.202 0.000 0.864 173 S HN 1.539 nan 8.310 nan 0.000 0.494 174 A N 4.221 127.133 122.820 0.153 0.000 2.407 174 A HA 0.419 4.749 4.320 0.018 0.000 0.248 174 A C 0.229 177.841 177.584 0.046 0.000 1.082 174 A CA -0.285 51.817 52.037 0.108 0.000 0.785 174 A CB -0.034 19.023 19.000 0.096 0.000 1.020 174 A HN 0.830 nan 8.150 nan 0.000 0.489 175 M N 2.505 122.108 119.600 0.005 0.000 2.084 175 M HA 0.318 4.809 4.480 0.018 0.000 0.351 175 M C -0.949 175.319 176.300 -0.053 0.000 1.240 175 M CA 0.460 55.721 55.300 -0.064 0.000 1.083 175 M CB 0.324 32.870 32.600 -0.090 0.000 1.593 175 M HN 0.461 nan 8.290 nan 0.000 0.463 176 L N 3.544 124.733 121.223 -0.057 0.000 2.307 176 L HA 0.407 4.758 4.340 0.018 0.000 0.284 176 L C 0.102 176.939 176.870 -0.056 0.000 1.023 176 L CA -0.987 53.823 54.840 -0.049 0.000 0.810 176 L CB 1.270 43.297 42.059 -0.054 0.000 1.231 176 L HN 0.652 nan 8.230 nan 0.000 0.423 177 D N 1.422 121.793 120.400 -0.048 0.000 2.447 177 D HA 0.033 4.684 4.640 0.018 0.000 0.265 177 D C 0.676 176.952 176.300 -0.039 0.000 1.250 177 D CA -0.309 53.666 54.000 -0.042 0.000 1.046 177 D CB 0.602 41.380 40.800 -0.036 0.000 1.095 177 D HN 0.486 nan 8.370 nan 0.000 0.555 178 Q N -0.977 118.804 119.800 -0.031 0.000 2.226 178 Q HA -0.116 4.235 4.340 0.018 0.000 0.204 178 Q C 0.746 176.727 176.000 -0.032 0.000 0.975 178 Q CA 1.314 57.100 55.803 -0.028 0.000 0.866 178 Q CB -0.441 28.285 28.738 -0.020 0.000 0.915 178 Q HN 0.520 nan 8.270 nan 0.000 0.440 179 N N 0.308 118.989 118.700 -0.032 0.000 2.276 179 N HA 0.035 4.785 4.740 0.018 0.000 0.212 179 N C -0.781 174.705 175.510 -0.041 0.000 1.127 179 N CA -0.111 52.920 53.050 -0.033 0.000 0.834 179 N CB 0.515 38.987 38.487 -0.025 0.000 1.014 179 N HN 0.107 nan 8.380 nan 0.000 0.491 180 Q N -0.495 119.274 119.800 -0.051 0.000 2.494 180 Q HA -0.242 4.108 4.340 0.018 0.000 0.266 180 Q C -0.842 175.135 176.000 -0.039 0.000 1.053 180 Q CA 0.676 56.441 55.803 -0.062 0.000 1.029 180 Q CB -1.646 27.042 28.738 -0.083 0.000 1.423 180 Q HN 0.592 nan 8.270 nan 0.000 0.516 181 Q N 0.341 120.124 119.800 -0.027 0.000 2.230 181 Q HA 0.501 4.851 4.340 0.018 0.000 0.253 181 Q C 0.138 176.132 176.000 -0.009 0.000 0.919 181 Q CA -0.563 55.234 55.803 -0.010 0.000 0.908 181 Q CB 1.218 29.951 28.738 -0.008 0.000 1.245 181 Q HN 0.265 nan 8.270 nan 0.000 0.437 182 I N 2.280 122.858 120.570 0.013 0.000 2.471 182 I HA -0.042 4.139 4.170 0.018 0.000 0.286 182 I C 1.047 177.144 176.117 -0.034 0.000 1.079 182 I CA -0.014 61.292 61.300 0.011 0.000 1.398 182 I CB 0.726 38.768 38.000 0.070 0.000 1.403 182 I HN 0.517 nan 8.210 nan 0.000 0.530 183 V N 2.611 122.476 119.914 -0.083 0.000 3.380 183 V HA 0.689 4.820 4.120 0.018 0.000 0.307 183 V C 0.482 176.421 176.094 -0.259 0.000 1.434 183 V CA 0.318 62.531 62.300 -0.145 0.000 1.075 183 V CB -0.217 31.546 31.823 -0.099 0.000 0.954 183 V HN 0.919 nan 8.190 nan 0.000 0.444 184 G N -0.799 107.838 108.800 -0.272 0.000 2.315 184 G HA2 0.489 4.459 3.960 0.018 0.000 0.294 184 G HA3 0.489 4.459 3.960 0.018 0.000 0.294 184 G C -1.912 172.919 174.900 -0.115 0.000 1.300 184 G CA 0.054 44.950 45.100 -0.341 0.000 0.843 184 G HN 0.492 nan 8.290 nan 0.000 0.527 185 V N 0.399 120.304 119.914 -0.014 0.000 2.686 185 V HA 0.497 4.627 4.120 0.018 0.000 0.306 185 V C -0.272 175.935 176.094 0.189 0.000 1.065 185 V CA -0.822 61.562 62.300 0.141 0.000 0.894 185 V CB 1.701 33.668 31.823 0.240 0.000 1.004 185 V HN 1.087 nan 8.190 nan 0.000 0.424 186 H N 4.864 124.032 119.070 0.162 0.000 2.848 186 H HA 0.192 4.759 4.556 0.018 0.000 0.341 186 H C 0.921 176.372 175.328 0.205 0.000 1.060 186 H CA 1.031 57.221 56.048 0.236 0.000 1.444 186 H CB 0.818 30.723 29.762 0.238 0.000 1.446 186 H HN 0.739 nan 8.280 nan 0.000 0.583 187 N N 3.215 121.601 118.700 -0.523 0.000 2.325 187 N HA 0.186 4.937 4.740 0.018 0.000 0.220 187 N C -0.656 174.595 175.510 -0.431 0.000 1.176 187 N CA 0.495 53.325 53.050 -0.367 0.000 0.861 187 N CB 0.812 39.255 38.487 -0.073 0.000 1.230 187 N HN 0.562 nan 8.380 nan 0.000 0.479 188 A N -0.468 122.099 122.820 -0.421 0.000 2.540 188 A HA 0.677 5.007 4.320 0.018 0.000 0.291 188 A C -0.762 176.829 177.584 0.011 0.000 1.083 188 A CA -0.315 51.605 52.037 -0.195 0.000 0.650 188 A CB 0.547 19.336 19.000 -0.353 0.000 1.292 188 A HN 0.241 nan 8.150 nan 0.000 0.435 189 G N -0.887 107.865 108.800 -0.080 0.000 2.420 189 G HA2 0.567 4.538 3.960 0.018 0.000 0.284 189 G HA3 0.567 4.538 3.960 0.018 0.000 0.284 189 G C -1.053 173.700 174.900 -0.246 0.000 1.177 189 G CA -0.030 45.067 45.100 -0.005 0.000 0.841 189 G HN 0.511 nan 8.290 nan 0.000 0.527 190 Y N -0.445 119.868 120.300 0.022 0.000 2.633 190 Y HA 0.446 5.008 4.550 0.020 0.000 0.339 190 Y C 1.103 176.984 175.900 -0.032 0.000 1.045 190 Y CA -0.597 57.508 58.100 0.007 0.000 1.098 190 Y CB 2.154 40.649 38.460 0.059 0.000 1.296 190 Y HN 0.653 nan 8.280 nan 0.000 0.494 191 S N 2.251 118.012 115.700 0.103 0.000 3.631 191 S HA -0.235 4.246 4.470 0.018 0.000 0.366 191 S C -0.237 174.367 174.600 0.007 0.000 0.993 191 S CA 0.788 59.002 58.200 0.023 0.000 1.167 191 S CB -1.541 61.650 63.200 -0.015 0.000 0.909 191 S HN 0.822 nan 8.310 nan 0.000 0.478 192 N N -0.889 117.808 118.700 -0.005 0.000 2.735 192 N HA -0.207 4.543 4.740 0.018 0.000 0.248 192 N C 0.744 176.251 175.510 -0.005 0.000 1.083 192 N CA 2.061 55.103 53.050 -0.014 0.000 0.703 192 N CB -1.732 36.747 38.487 -0.014 0.000 1.005 192 N HN 1.726 nan 8.380 nan 0.000 0.550 193 G N -2.216 106.586 108.800 0.004 0.000 2.137 193 G HA2 -0.319 3.652 3.960 0.018 0.000 0.237 193 G HA3 -0.319 3.652 3.960 0.018 0.000 0.237 193 G C 0.758 175.678 174.900 0.033 0.000 1.002 193 G CA 1.299 46.410 45.100 0.018 0.000 0.702 193 G HN 0.958 nan 8.290 nan 0.000 0.515 194 T N -2.490 112.084 114.554 0.033 0.000 3.040 194 T HA 0.669 5.029 4.350 0.018 0.000 0.250 194 T C 0.740 175.463 174.700 0.039 0.000 1.058 194 T CA 0.740 62.858 62.100 0.029 0.000 0.988 194 T CB 0.863 69.737 68.868 0.010 0.000 0.993 194 T HN 1.048 nan 8.240 nan 0.000 0.519 195 I N 0.143 120.751 120.570 0.062 0.000 2.984 195 I HA 0.419 4.600 4.170 0.018 0.000 0.303 195 I C -1.842 174.351 176.117 0.125 0.000 1.381 195 I CA -1.080 60.259 61.300 0.066 0.000 0.988 195 I CB 2.239 40.243 38.000 0.007 0.000 1.307 195 I HN -0.063 nan 8.210 nan 0.000 0.460 196 N N 2.079 120.810 118.700 0.052 0.000 2.471 196 N HA 0.863 5.614 4.740 0.018 0.000 0.288 196 N C -0.679 174.609 175.510 -0.369 0.000 1.220 196 N CA -0.380 52.716 53.050 0.077 0.000 0.893 196 N CB 2.103 40.735 38.487 0.242 0.000 1.256 196 N HN 0.858 nan 8.380 nan 0.000 0.534 197 G N -1.961 106.742 108.800 -0.161 0.000 2.495 197 G HA2 0.625 4.596 3.960 0.018 0.000 0.294 197 G HA3 0.625 4.596 3.960 0.018 0.000 0.294 197 G C -1.346 173.521 174.900 -0.055 0.000 1.397 197 G CA -0.144 44.647 45.100 -0.515 0.000 0.790 197 G HN 0.756 nan 8.290 nan 0.000 0.486 198 G N -1.127 107.559 108.800 -0.190 0.000 2.356 198 G HA2 0.696 4.666 3.960 0.018 0.000 0.294 198 G HA3 0.696 4.666 3.960 0.018 0.000 0.294 198 G C -3.431 171.402 174.900 -0.112 0.000 1.423 198 G CA -0.579 44.494 45.100 -0.045 0.000 0.806 198 G HN 0.586 nan 8.290 nan 0.000 0.527 199 P HA 0.198 nan 4.420 nan 0.000 0.267 199 P C -0.252 176.930 177.300 -0.196 0.000 1.205 199 P CA 0.225 63.303 63.100 -0.037 0.000 0.765 199 P CB 0.778 32.602 31.700 0.207 0.000 0.828 200 K N 1.814 122.063 120.400 -0.251 0.000 2.168 200 K HA 0.392 4.723 4.320 0.018 0.000 0.258 200 K C 0.625 176.850 176.600 -0.625 0.000 1.010 200 K CA -0.611 55.468 56.287 -0.347 0.000 0.929 200 K CB 0.582 32.953 32.500 -0.215 0.000 0.998 200 K HN 0.387 nan 8.250 nan 0.000 0.479 201 A N 2.512 124.910 122.820 -0.703 0.000 3.026 201 A HA 0.060 4.391 4.320 0.018 0.000 0.272 201 A C 0.498 177.937 177.584 -0.242 0.000 1.782 201 A CA -0.319 51.256 52.037 -0.770 0.000 1.451 201 A CB -1.246 17.480 19.000 -0.456 0.000 1.081 201 A HN 0.712 nan 8.150 nan 0.000 0.611 202 T N -2.041 112.435 114.554 -0.129 0.000 2.732 202 T HA 0.499 4.860 4.350 0.018 0.000 0.287 202 T C 1.572 176.327 174.700 0.092 0.000 0.993 202 T CA -0.064 62.038 62.100 0.004 0.000 0.966 202 T CB 0.897 69.782 68.868 0.028 0.000 1.047 202 T HN 0.782 nan 8.240 nan 0.000 0.527 203 A N 0.468 123.337 122.820 0.082 0.000 1.940 203 A HA 0.092 4.423 4.320 0.018 0.000 0.219 203 A C 2.624 180.295 177.584 0.145 0.000 1.176 203 A CA 2.075 54.172 52.037 0.100 0.000 0.631 203 A CB -1.605 17.440 19.000 0.075 0.000 0.814 203 A HN 1.204 nan 8.150 nan 0.000 0.446 204 A N -1.483 121.441 122.820 0.173 0.000 1.929 204 A HA 0.041 4.372 4.320 0.018 0.000 0.216 204 A C 2.029 179.794 177.584 0.301 0.000 1.176 204 A CA 1.363 53.540 52.037 0.234 0.000 0.628 204 A CB -0.670 18.482 19.000 0.253 0.000 0.816 204 A HN 0.646 nan 8.150 nan 0.000 0.444 205 F N 0.692 120.679 119.950 0.061 0.000 2.095 205 F HA -0.197 4.343 4.527 0.022 0.000 0.298 205 F C 2.231 178.000 175.800 -0.052 0.000 1.104 205 F CA 2.211 60.095 58.000 -0.193 0.000 1.232 205 F CB -0.178 38.598 39.000 -0.374 0.000 0.987 205 F HN 0.039 nan 8.300 nan 0.000 0.475 206 V N 0.268 120.323 119.914 0.235 0.000 2.358 206 V HA -0.268 3.863 4.120 0.018 0.000 0.246 206 V C 2.196 178.342 176.094 0.086 0.000 1.047 206 V CA 2.187 64.576 62.300 0.148 0.000 1.035 206 V CB -0.658 31.258 31.823 0.155 0.000 0.658 206 V HN 0.346 nan 8.190 nan 0.000 0.452 207 E N -0.560 119.714 120.200 0.124 0.000 2.085 207 E HA -0.273 4.088 4.350 0.018 0.000 0.194 207 E C 2.003 178.692 176.600 0.149 0.000 0.994 207 E CA 1.835 58.309 56.400 0.122 0.000 0.801 207 E CB -0.243 29.541 29.700 0.139 0.000 0.743 207 E HN 0.648 nan 8.360 nan 0.000 0.453 208 F N 1.064 121.059 119.950 0.075 0.000 2.146 208 F HA -0.197 4.340 4.527 0.017 0.000 0.298 208 F C 1.948 177.796 175.800 0.081 0.000 1.096 208 F CA 0.953 59.033 58.000 0.133 0.000 1.275 208 F CB 0.076 39.220 39.000 0.241 0.000 1.008 208 F HN -0.044 nan 8.300 nan 0.000 0.480 209 I N 0.909 121.467 120.570 -0.019 0.000 2.226 209 I HA -0.309 3.872 4.170 0.018 0.000 0.245 209 I C 1.961 177.969 176.117 -0.182 0.000 1.100 209 I CA 1.230 62.438 61.300 -0.154 0.000 1.374 209 I CB -1.667 36.223 38.000 -0.183 0.000 1.057 209 I HN 0.237 nan 8.210 nan 0.000 0.413 210 N N 0.465 119.106 118.700 -0.099 0.000 2.120 210 N HA -0.246 4.505 4.740 0.018 0.000 0.188 210 N C 1.909 177.339 175.510 -0.132 0.000 1.024 210 N CA 1.226 54.224 53.050 -0.086 0.000 0.852 210 N CB -0.686 37.790 38.487 -0.018 0.000 1.003 210 N HN 0.472 nan 8.380 nan 0.000 0.424 211 Y N 1.227 121.372 120.300 -0.258 0.000 2.145 211 Y HA -0.049 4.512 4.550 0.017 0.000 0.286 211 Y C 2.210 177.839 175.900 -0.451 0.000 1.145 211 Y CA 1.685 59.597 58.100 -0.314 0.000 1.148 211 Y CB -0.607 37.658 38.460 -0.325 0.000 0.981 211 Y HN 0.049 nan 8.280 nan 0.000 0.507 212 A N 0.681 122.965 122.820 -0.893 0.000 1.933 212 A HA -0.171 4.160 4.320 0.018 0.000 0.218 212 A C 2.207 179.332 177.584 -0.765 0.000 1.175 212 A CA 1.806 53.188 52.037 -1.091 0.000 0.628 212 A CB -0.613 17.935 19.000 -0.752 0.000 0.814 212 A HN 0.545 nan 8.150 nan 0.000 0.444 213 K N -0.357 119.761 120.400 -0.470 0.000 2.209 213 K HA -0.040 4.291 4.320 0.018 0.000 0.204 213 K C 1.776 178.183 176.600 -0.323 0.000 1.048 213 K CA 0.992 57.085 56.287 -0.324 0.000 0.940 213 K CB -0.227 32.147 32.500 -0.210 0.000 0.729 213 K HN 0.445 nan 8.250 nan 0.000 0.451 214 A N 0.810 123.403 122.820 -0.378 0.000 2.238 214 A HA -0.003 4.327 4.320 0.018 0.000 0.208 214 A C 0.547 177.926 177.584 -0.341 0.000 1.177 214 A CA 0.345 52.204 52.037 -0.297 0.000 0.804 214 A CB 0.081 18.946 19.000 -0.225 0.000 0.823 214 A HN 0.094 nan 8.150 nan 0.000 0.482 215 Q N 0.000 119.505 119.800 -0.491 0.000 2.315 215 Q HA 0.000 4.351 4.340 0.018 0.000 0.214 215 Q CA 0.000 55.555 55.803 -0.414 0.000 1.022 215 Q CB 0.000 28.288 28.738 -0.750 0.000 1.108 215 Q HN 0.000 nan 8.270 nan 0.000 0.481