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 1utm_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYEcKPY SQPHQVSLNX XSGYHFcGGS LVNENWVVSA AHcYKSRVEV DATA SEQUENCE RLXGEHNIKV TEGSEQFISS SRVIRHPNYS SYNIDNDIML IKLSKPATLN DATA SEQUENCE TYVQPVALPT XScAPXAGTM cTVSGWGNTM SSTADXSNKL QcLNIPILSY DATA SEQUENCE SDcNNSYPGM ITNAMFcAYL EGKDScQGDS GGPVVcNGEX XXXLQGVVSW DATA SEQUENCE GYXGcEPGNP GVYAKVcIFN DWLTSTMASY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.118 176.117 0.002 0.000 1.063 16 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 16 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 17 V N 4.304 124.234 119.914 0.027 0.000 2.427 17 V HA 0.693 4.813 4.120 0.000 0.000 0.286 17 V C 1.130 177.246 176.094 0.036 0.000 1.034 17 V CA 0.567 62.886 62.300 0.032 0.000 0.893 17 V CB 1.278 33.127 31.823 0.044 0.000 0.982 17 V HN 1.139 nan 8.190 nan 0.000 0.452 18 G N 3.552 112.369 108.800 0.028 0.000 2.143 18 G HA2 -0.154 3.806 3.960 0.000 0.000 0.248 18 G HA3 -0.154 3.806 3.960 0.000 0.000 0.248 18 G C 0.486 175.416 174.900 0.051 0.000 0.991 18 G CA 0.279 45.398 45.100 0.031 0.000 0.689 18 G HN 1.276 nan 8.290 nan 0.000 0.522 19 G N -0.625 108.194 108.800 0.032 0.000 2.695 19 G HA2 0.868 4.828 3.960 0.000 0.000 0.213 19 G HA3 0.868 4.828 3.960 0.000 0.000 0.213 19 G C -0.329 174.627 174.900 0.094 0.000 1.406 19 G CA -0.288 44.827 45.100 0.023 0.000 1.049 19 G HN 1.382 nan 8.290 nan 0.000 0.573 20 Y N -2.420 117.877 120.300 -0.005 0.000 2.597 20 Y HA 0.656 5.206 4.550 0.000 0.000 0.340 20 Y C -0.396 175.498 175.900 -0.011 0.000 1.097 20 Y CA -1.541 56.556 58.100 -0.005 0.000 1.037 20 Y CB 1.085 39.545 38.460 0.000 0.000 1.305 20 Y HN 0.603 nan 8.280 nan 0.000 0.463 21 E N 1.804 122.064 120.200 0.100 0.000 2.366 21 E HA 0.250 4.600 4.350 0.000 0.000 0.266 21 E C -0.742 175.925 176.600 0.111 0.000 1.015 21 E CA -0.407 56.018 56.400 0.043 0.000 0.906 21 E CB 0.428 30.187 29.700 0.098 0.000 0.979 21 E HN 0.757 nan 8.360 nan 0.000 0.443 22 c N 4.737 123.339 118.600 0.003 0.000 2.689 22 c HA 0.101 4.671 4.570 0.000 0.000 0.409 22 c C 0.585 174.745 174.090 0.117 0.000 1.293 22 c CA -0.425 55.941 56.329 0.061 0.000 2.136 22 c CB -0.132 42.363 42.510 -0.025 0.000 2.719 22 c HN 0.704 nan 8.230 nan 0.000 0.644 23 K N 2.534 122.986 120.400 0.086 0.000 2.412 23 K HA 0.142 4.462 4.320 0.000 0.000 0.281 23 K C -2.340 174.183 176.600 -0.129 0.000 1.027 23 K CA -0.637 55.648 56.287 -0.004 0.000 0.989 23 K CB 0.033 32.551 32.500 0.029 0.000 0.935 23 K HN 0.404 nan 8.250 nan 0.000 0.475 24 P HA -0.135 nan 4.420 nan 0.000 0.260 24 P C -0.997 176.122 177.300 -0.302 0.000 1.172 24 P CA 0.624 63.270 63.100 -0.756 0.000 0.760 24 P CB 0.005 31.215 31.700 -0.817 0.000 0.773 25 Y N 0.361 120.685 120.300 0.041 0.000 4.409 25 Y HA -0.286 4.264 4.550 0.000 0.000 0.228 25 Y C 1.580 177.513 175.900 0.055 0.000 1.108 25 Y CA 0.679 58.838 58.100 0.099 0.000 1.955 25 Y CB -2.832 35.736 38.460 0.181 0.000 1.615 25 Y HN 0.440 nan 8.280 nan 0.000 0.665 26 S N -1.265 114.499 115.700 0.108 0.000 2.527 26 S HA -0.002 4.468 4.470 0.000 0.000 0.222 26 S C 0.747 175.394 174.600 0.079 0.000 0.985 26 S CA 0.511 58.765 58.200 0.090 0.000 0.921 26 S CB 0.258 63.501 63.200 0.070 0.000 0.772 26 S HN 0.423 nan 8.310 nan 0.000 0.529 27 Q N 1.296 121.109 119.800 0.021 0.000 2.943 27 Q HA 0.299 4.639 4.340 0.000 0.000 0.327 27 Q C -2.304 173.553 176.000 -0.238 0.000 0.937 27 Q CA -1.695 54.030 55.803 -0.129 0.000 0.914 27 Q CB 1.117 29.718 28.738 -0.228 0.000 1.339 27 Q HN 0.365 nan 8.270 nan 0.000 0.417 28 P HA -0.176 nan 4.420 nan 0.000 0.229 28 P C 0.764 178.099 177.300 0.058 0.000 1.150 28 P CA 1.261 64.409 63.100 0.080 0.000 0.765 28 P CB 0.092 31.875 31.700 0.138 0.000 0.783 29 H N -1.693 117.446 119.070 0.115 0.000 2.544 29 H HA 0.151 4.707 4.556 0.000 0.000 0.269 29 H C 0.793 176.191 175.328 0.116 0.000 0.970 29 H CA -0.243 55.869 56.048 0.107 0.000 1.219 29 H CB -0.439 29.373 29.762 0.084 0.000 1.421 29 H HN 0.123 nan 8.280 nan 0.000 0.555 30 Q N 2.710 122.335 119.800 -0.290 0.000 2.311 30 Q HA 0.284 4.624 4.340 0.000 0.000 0.272 30 Q C -0.258 175.830 176.000 0.147 0.000 1.012 30 Q CA -0.175 55.587 55.803 -0.068 0.000 0.891 30 Q CB 0.959 29.578 28.738 -0.198 0.000 1.201 30 Q HN 0.342 nan 8.270 nan 0.000 0.391 31 V N 0.680 120.717 119.914 0.206 0.000 3.074 31 V HA 0.842 4.962 4.120 0.000 0.000 0.314 31 V C -0.786 175.482 176.094 0.291 0.000 1.117 31 V CA -0.726 61.710 62.300 0.228 0.000 1.014 31 V CB 2.114 34.015 31.823 0.131 0.000 1.057 31 V HN 0.714 nan 8.190 nan 0.000 0.438 32 S N 2.527 118.316 115.700 0.147 0.000 2.454 32 S HA 0.719 5.189 4.470 0.000 0.000 0.306 32 S C -0.720 173.808 174.600 -0.121 0.000 1.100 32 S CA -0.738 57.497 58.200 0.058 0.000 1.087 32 S CB 0.664 63.730 63.200 -0.223 0.000 1.019 32 S HN 0.790 nan 8.310 nan 0.000 0.480 33 L N 5.260 126.305 121.223 -0.296 0.000 2.276 33 L HA 0.533 4.873 4.340 0.000 0.000 0.286 33 L C 0.609 177.186 176.870 -0.489 0.000 1.061 33 L CA -0.645 53.918 54.840 -0.463 0.000 0.807 33 L CB 0.968 42.564 42.059 -0.771 0.000 1.177 33 L HN 0.665 nan 8.230 nan 0.000 0.429 38 G N 0.540 109.138 108.800 -0.337 0.000 2.218 38 G HA2 -0.048 3.912 3.960 0.000 0.000 0.216 38 G HA3 -0.048 3.912 3.960 0.000 0.000 0.216 38 G C -0.193 174.695 174.900 -0.020 0.000 0.994 38 G CA 0.578 45.574 45.100 -0.173 0.000 0.637 38 G HN 1.939 nan 8.290 nan 0.000 0.505 39 Y N -2.537 117.771 120.300 0.014 0.000 2.732 39 Y HA 0.671 5.221 4.550 0.000 0.000 0.342 39 Y C -0.438 175.517 175.900 0.092 0.000 1.203 39 Y CA -1.224 56.897 58.100 0.034 0.000 1.092 39 Y CB 0.069 38.553 38.460 0.040 0.000 1.345 39 Y HN 0.444 nan 8.280 nan 0.000 0.458 40 H N 2.031 121.198 119.070 0.162 0.000 2.803 40 H HA 0.349 4.905 4.556 0.000 0.000 0.330 40 H C -0.081 175.407 175.328 0.268 0.000 1.057 40 H CA 0.424 56.499 56.048 0.045 0.000 1.458 40 H CB 0.642 30.350 29.762 -0.090 0.000 1.470 40 H HN 0.665 nan 8.280 nan 0.000 0.560 41 F N 0.962 120.620 119.950 -0.486 0.000 2.876 41 F HA 0.439 4.966 4.527 0.000 0.000 0.344 41 F C -0.642 174.953 175.800 -0.342 0.000 1.029 41 F CA -0.693 57.157 58.000 -0.250 0.000 1.154 41 F CB 0.058 39.043 39.000 -0.025 0.000 1.040 41 F HN 0.492 nan 8.300 nan 0.000 0.576 42 c N 0.511 118.431 118.600 -1.133 0.000 3.312 42 c HA 0.769 5.339 4.570 0.000 0.000 0.332 42 c C 0.576 174.422 174.090 -0.407 0.000 1.340 42 c CA -0.509 55.447 56.329 -0.621 0.000 1.265 42 c CB 1.176 43.343 42.510 -0.572 0.000 1.563 42 c HN 0.712 nan 8.230 nan 0.000 0.471 43 G N -0.202 108.549 108.800 -0.082 0.000 2.613 43 G HA2 0.850 4.810 3.960 0.000 0.000 0.303 43 G HA3 0.850 4.810 3.960 0.000 0.000 0.303 43 G C -0.318 174.590 174.900 0.014 0.000 1.312 43 G CA 0.149 45.301 45.100 0.086 0.000 1.036 43 G HN 1.471 nan 8.290 nan 0.000 0.513 44 G N -1.884 106.964 108.800 0.079 0.000 2.495 44 G HA2 0.527 4.487 3.960 0.000 0.000 0.294 44 G HA3 0.527 4.487 3.960 0.000 0.000 0.294 44 G C -1.438 173.540 174.900 0.130 0.000 1.397 44 G CA -0.284 44.861 45.100 0.075 0.000 0.790 44 G HN 0.914 nan 8.290 nan 0.000 0.486 45 S N -0.639 115.147 115.700 0.143 0.000 2.557 45 S HA 0.520 4.990 4.470 0.000 0.000 0.291 45 S C -0.859 173.847 174.600 0.178 0.000 1.116 45 S CA -0.493 57.826 58.200 0.199 0.000 0.992 45 S CB 1.724 65.044 63.200 0.200 0.000 1.028 45 S HN 0.809 nan 8.310 nan 0.000 0.484 46 L N 4.897 126.240 121.223 0.200 0.000 2.313 46 L HA 0.377 4.717 4.340 0.000 0.000 0.282 46 L C 0.791 177.761 176.870 0.167 0.000 1.092 46 L CA 0.267 55.214 54.840 0.178 0.000 0.831 46 L CB 0.849 43.010 42.059 0.170 0.000 1.159 46 L HN 0.619 nan 8.230 nan 0.000 0.442 47 V N 1.095 121.105 119.914 0.160 0.000 3.661 47 V HA 0.479 4.599 4.120 0.000 0.000 0.271 47 V C 0.040 176.214 176.094 0.133 0.000 1.315 47 V CA 0.695 63.071 62.300 0.127 0.000 1.072 47 V CB -1.120 30.763 31.823 0.100 0.000 0.830 47 V HN 0.953 nan 8.190 nan 0.000 0.443 48 N N -0.823 117.981 118.700 0.172 0.000 3.355 48 N HA 0.107 4.847 4.740 0.000 0.000 0.238 48 N C 0.467 176.078 175.510 0.169 0.000 1.466 48 N CA -0.154 52.998 53.050 0.170 0.000 0.882 48 N CB 0.446 39.052 38.487 0.198 0.000 1.406 48 N HN 0.167 nan 8.380 nan 0.000 0.500 49 E N -0.861 119.421 120.200 0.136 0.000 2.267 49 E HA -0.192 4.158 4.350 0.000 0.000 0.197 49 E C -0.006 176.640 176.600 0.076 0.000 0.998 49 E CA 1.307 57.764 56.400 0.094 0.000 0.830 49 E CB -0.377 29.359 29.700 0.061 0.000 0.751 49 E HN 0.527 nan 8.360 nan 0.000 0.491 50 N N -1.042 117.727 118.700 0.116 0.000 2.181 50 N HA 0.104 4.844 4.740 0.000 0.000 0.207 50 N C -0.967 174.414 175.510 -0.214 0.000 1.182 50 N CA 0.137 53.160 53.050 -0.046 0.000 0.893 50 N CB 0.510 38.981 38.487 -0.026 0.000 1.032 50 N HN 0.129 nan 8.380 nan 0.000 0.513 51 W N 0.611 121.958 121.300 0.078 0.000 2.915 51 W HA 0.582 5.242 4.660 0.000 0.000 0.337 51 W C -0.585 175.962 176.519 0.046 0.000 1.102 51 W CA -0.629 56.742 57.345 0.044 0.000 1.224 51 W CB 1.413 30.880 29.460 0.012 0.000 1.416 51 W HN -0.439 nan 8.180 nan 0.000 0.503 52 V N 3.070 123.170 119.914 0.310 0.000 2.604 52 V HA 0.538 4.658 4.120 0.000 0.000 0.305 52 V C -0.649 175.559 176.094 0.191 0.000 1.043 52 V CA -1.111 61.310 62.300 0.201 0.000 0.888 52 V CB 1.841 33.742 31.823 0.130 0.000 0.995 52 V HN 0.303 nan 8.190 nan 0.000 0.429 53 V N 3.536 123.538 119.914 0.147 0.000 2.435 53 V HA 0.758 4.878 4.120 0.000 0.000 0.290 53 V C 0.176 176.324 176.094 0.090 0.000 1.030 53 V CA 0.199 62.571 62.300 0.120 0.000 0.881 53 V CB 1.649 33.534 31.823 0.104 0.000 0.983 53 V HN 0.980 nan 8.190 nan 0.000 0.445 54 S N 2.866 118.607 115.700 0.068 0.000 2.880 54 S HA 0.879 5.349 4.470 0.000 0.000 0.308 54 S C -0.748 173.844 174.600 -0.014 0.000 1.195 54 S CA 0.103 58.315 58.200 0.020 0.000 0.866 54 S CB 1.684 64.879 63.200 -0.008 0.000 1.254 54 S HN 1.099 nan 8.310 nan 0.000 0.571 55 A N 0.557 123.326 122.820 -0.085 0.000 2.306 55 A HA 0.763 5.084 4.320 0.000 0.000 0.314 55 A C 1.099 178.578 177.584 -0.174 0.000 1.164 55 A CA 0.118 52.073 52.037 -0.138 0.000 0.822 55 A CB 0.587 19.435 19.000 -0.255 0.000 1.130 55 A HN 1.344 nan 8.150 nan 0.000 0.496 56 A N 1.086 123.793 122.820 -0.188 0.000 1.978 56 A HA -0.170 4.150 4.320 0.000 0.000 0.220 56 A C 1.729 179.086 177.584 -0.379 0.000 1.170 56 A CA 1.806 53.648 52.037 -0.326 0.000 0.636 56 A CB -0.991 17.650 19.000 -0.599 0.000 0.810 56 A HN 1.090 nan 8.150 nan 0.000 0.448 57 H N -2.356 116.539 119.070 -0.293 0.000 2.559 57 H HA 0.005 4.561 4.556 0.000 0.000 0.273 57 H C 1.075 176.417 175.328 0.024 0.000 1.000 57 H CA 1.191 57.162 56.048 -0.128 0.000 1.195 57 H CB -0.481 29.291 29.762 0.017 0.000 1.368 57 H HN 0.398 nan 8.280 nan 0.000 0.592 58 c N 1.108 119.603 118.600 -0.175 0.000 2.754 58 c HA 0.112 4.682 4.570 0.000 0.000 0.276 58 c C 0.668 174.860 174.090 0.170 0.000 1.264 58 c CA -0.758 55.587 56.329 0.026 0.000 1.700 58 c CB -2.246 40.212 42.510 -0.087 0.000 1.885 58 c HN 0.540 nan 8.230 nan 0.000 0.607 59 Y N 3.127 123.420 120.300 -0.012 0.000 2.811 59 Y HA 0.182 4.732 4.550 0.000 0.000 0.334 59 Y C 0.419 176.317 175.900 -0.003 0.000 1.247 59 Y CA 1.100 59.198 58.100 -0.002 0.000 1.526 59 Y CB 0.148 38.580 38.460 -0.047 0.000 1.284 59 Y HN 0.248 nan 8.280 nan 0.000 0.586 60 K N 3.127 123.016 120.400 -0.852 0.000 2.542 60 K HA 0.154 4.474 4.320 0.000 0.000 0.259 60 K C 0.501 176.530 176.600 -0.952 0.000 0.932 60 K CA -0.041 55.811 56.287 -0.726 0.000 0.820 60 K CB 2.053 34.315 32.500 -0.397 0.000 1.345 60 K HN 0.674 nan 8.250 nan 0.000 0.432 61 S N 1.389 116.714 115.700 -0.626 0.000 2.419 61 S HA -0.150 4.320 4.470 0.000 0.000 0.235 61 S C 0.787 175.266 174.600 -0.203 0.000 1.019 61 S CA 0.816 58.819 58.200 -0.329 0.000 0.982 61 S CB 0.033 63.178 63.200 -0.092 0.000 0.789 61 S HN 0.627 nan 8.310 nan 0.000 0.490 62 R N -0.030 120.353 120.500 -0.195 0.000 2.584 62 R HA 0.555 4.895 4.340 0.000 0.000 0.276 62 R C -1.804 174.426 176.300 -0.117 0.000 1.046 62 R CA -0.512 55.514 56.100 -0.123 0.000 0.906 62 R CB 2.125 32.373 30.300 -0.088 0.000 1.215 62 R HN 0.228 nan 8.270 nan 0.000 0.449 63 V N -0.900 118.968 119.914 -0.077 0.000 3.188 63 V HA 0.595 4.715 4.120 0.000 0.000 0.305 63 V C -1.134 174.928 176.094 -0.054 0.000 1.232 63 V CA -0.998 61.277 62.300 -0.042 0.000 1.043 63 V CB 1.947 33.787 31.823 0.028 0.000 1.068 63 V HN 0.892 nan 8.190 nan 0.000 0.439 64 E N 0.996 121.154 120.200 -0.070 0.000 2.151 64 E HA 0.640 4.990 4.350 0.000 0.000 0.275 64 E C -1.410 175.116 176.600 -0.125 0.000 0.936 64 E CA -0.697 55.644 56.400 -0.099 0.000 0.777 64 E CB 2.011 31.625 29.700 -0.144 0.000 1.108 64 E HN 0.708 nan 8.360 nan 0.000 0.401 65 V N 5.713 125.575 119.914 -0.085 0.000 2.383 65 V HA 0.347 4.467 4.120 0.000 0.000 0.275 65 V C 0.059 176.117 176.094 -0.061 0.000 1.036 65 V CA -0.441 61.819 62.300 -0.067 0.000 0.889 65 V CB 1.124 32.939 31.823 -0.014 0.000 0.985 65 V HN 0.648 nan 8.190 nan 0.000 0.459 66 R N 5.181 125.623 120.500 -0.098 0.000 2.288 66 R HA 0.647 4.987 4.340 0.000 0.000 0.326 66 R C -1.207 175.151 176.300 0.096 0.000 0.959 66 R CA -0.563 55.508 56.100 -0.049 0.000 0.834 66 R CB 1.268 31.359 30.300 -0.348 0.000 1.157 66 R HN 0.509 nan 8.270 nan 0.000 0.470 70 E N -0.198 120.222 120.200 0.366 0.000 2.242 70 E HA 0.504 4.854 4.350 0.000 0.000 0.275 70 E C 0.202 177.047 176.600 0.408 0.000 1.002 70 E CA -0.574 56.029 56.400 0.338 0.000 0.841 70 E CB 2.529 32.341 29.700 0.186 0.000 1.109 70 E HN 0.311 nan 8.360 nan 0.000 0.394 71 H N 1.233 120.410 119.070 0.177 0.000 2.143 71 H HA 0.140 4.696 4.556 0.000 0.000 0.238 71 H C -0.112 175.353 175.328 0.228 0.000 0.914 71 H CA 0.191 56.286 56.048 0.078 0.000 1.154 71 H CB 0.629 30.242 29.762 -0.247 0.000 1.359 71 H HN 0.291 nan 8.280 nan 0.000 0.493 72 N N 1.592 120.331 118.700 0.064 0.000 2.457 72 N HA 0.081 4.821 4.740 0.000 0.000 0.250 72 N C 1.004 176.480 175.510 -0.056 0.000 0.982 72 N CA -0.135 52.916 53.050 0.001 0.000 0.941 72 N CB 0.666 39.172 38.487 0.032 0.000 1.120 72 N HN 0.600 nan 8.380 nan 0.000 0.505 73 I N 0.274 120.710 120.570 -0.223 0.000 3.001 73 I HA 0.030 4.200 4.170 0.000 0.000 0.268 73 I C 0.821 176.837 176.117 -0.169 0.000 1.267 73 I CA 0.712 61.809 61.300 -0.338 0.000 1.472 73 I CB 0.013 37.563 38.000 -0.750 0.000 1.089 73 I HN 0.042 nan 8.210 nan 0.000 0.468 74 K N 1.266 121.606 120.400 -0.100 0.000 2.374 74 K HA 0.405 4.725 4.320 0.000 0.000 0.196 74 K C -0.044 176.550 176.600 -0.011 0.000 1.023 74 K CA 0.158 56.417 56.287 -0.047 0.000 1.103 74 K CB 0.991 33.469 32.500 -0.037 0.000 0.848 74 K HN 0.202 nan 8.250 nan 0.000 0.528 75 V N 1.315 121.229 119.914 -0.002 0.000 2.709 75 V HA 0.200 4.320 4.120 0.000 0.000 0.308 75 V C -0.300 175.808 176.094 0.024 0.000 1.062 75 V CA -0.848 61.461 62.300 0.015 0.000 0.901 75 V CB 2.159 33.995 31.823 0.021 0.000 1.003 75 V HN -0.020 nan 8.190 nan 0.000 0.425 76 T N 3.961 118.524 114.554 0.015 0.000 2.752 76 T HA 0.180 4.530 4.350 0.000 0.000 0.295 76 T C 0.871 175.567 174.700 -0.006 0.000 0.923 76 T CA 0.071 62.169 62.100 -0.004 0.000 1.112 76 T CB 0.613 69.465 68.868 -0.027 0.000 0.884 76 T HN 0.795 nan 8.240 nan 0.000 0.525 77 E N 1.661 121.858 120.200 -0.005 0.000 2.389 77 E HA 0.273 4.623 4.350 0.000 0.000 0.199 77 E C 1.706 178.271 176.600 -0.060 0.000 0.978 77 E CA 0.171 56.571 56.400 -0.001 0.000 0.912 77 E CB 0.423 30.162 29.700 0.064 0.000 0.907 77 E HN 0.904 nan 8.360 nan 0.000 0.494 78 G N 1.153 109.893 108.800 -0.099 0.000 2.176 78 G HA2 -0.304 3.656 3.960 0.000 0.000 0.232 78 G HA3 -0.304 3.656 3.960 0.000 0.000 0.232 78 G C 1.084 175.850 174.900 -0.224 0.000 0.986 78 G CA 0.612 45.629 45.100 -0.138 0.000 0.643 78 G HN 0.359 nan 8.290 nan 0.000 0.522 79 S N -0.562 114.962 115.700 -0.294 0.000 2.523 79 S HA 0.445 4.915 4.470 0.000 0.000 0.217 79 S C 0.480 174.967 174.600 -0.189 0.000 0.996 79 S CA 0.503 58.412 58.200 -0.485 0.000 0.921 79 S CB 0.722 63.356 63.200 -0.942 0.000 0.829 79 S HN 0.487 nan 8.310 nan 0.000 0.495 80 E N 1.879 122.011 120.200 -0.113 0.000 2.373 80 E HA 0.462 4.812 4.350 0.000 0.000 0.263 80 E C -0.384 176.163 176.600 -0.088 0.000 1.073 80 E CA 0.076 56.450 56.400 -0.043 0.000 0.894 80 E CB 0.395 30.052 29.700 -0.070 0.000 1.008 80 E HN 0.370 nan 8.360 nan 0.000 0.420 81 Q N 1.362 121.192 119.800 0.050 0.000 2.274 81 Q HA 0.372 4.712 4.340 0.000 0.000 0.268 81 Q C -1.371 174.821 176.000 0.320 0.000 1.015 81 Q CA -0.606 55.238 55.803 0.068 0.000 0.775 81 Q CB 1.318 30.105 28.738 0.081 0.000 1.256 81 Q HN 0.359 nan 8.270 nan 0.000 0.442 82 F N 3.513 123.457 119.950 -0.010 0.000 2.402 82 F HA 0.568 5.095 4.527 0.000 0.000 0.355 82 F C -0.058 175.731 175.800 -0.018 0.000 1.123 82 F CA -1.212 56.777 58.000 -0.018 0.000 1.021 82 F CB 0.794 39.780 39.000 -0.025 0.000 1.160 82 F HN 0.344 nan 8.300 nan 0.000 0.451 83 I N 2.038 122.695 120.570 0.145 0.000 2.533 83 I HA 0.285 4.455 4.170 0.000 0.000 0.290 83 I C -0.047 176.079 176.117 0.015 0.000 1.056 83 I CA -0.565 60.773 61.300 0.064 0.000 1.057 83 I CB 2.216 40.241 38.000 0.041 0.000 1.240 83 I HN 0.307 nan 8.210 nan 0.000 0.423 84 S N 2.919 118.620 115.700 0.001 0.000 2.603 84 S HA 0.291 4.761 4.470 0.000 0.000 0.268 84 S C 0.237 174.814 174.600 -0.038 0.000 1.317 84 S CA -0.687 57.499 58.200 -0.023 0.000 1.012 84 S CB 1.145 64.332 63.200 -0.022 0.000 0.926 84 S HN 0.756 nan 8.310 nan 0.000 0.539 85 S N 0.755 116.427 115.700 -0.047 0.000 2.610 85 S HA 0.373 4.843 4.470 0.000 0.000 0.273 85 S C 0.833 175.397 174.600 -0.059 0.000 1.274 85 S CA -0.293 57.871 58.200 -0.059 0.000 1.023 85 S CB 1.300 64.470 63.200 -0.050 0.000 0.962 85 S HN 0.722 nan 8.310 nan 0.000 0.523 86 S N 1.143 116.797 115.700 -0.078 0.000 2.520 86 S HA 0.391 4.861 4.470 0.000 0.000 0.219 86 S C 0.419 174.991 174.600 -0.047 0.000 1.028 86 S CA -0.652 57.510 58.200 -0.063 0.000 0.921 86 S CB -0.104 63.051 63.200 -0.075 0.000 0.844 86 S HN 0.751 nan 8.310 nan 0.000 0.495 87 R N 0.375 120.844 120.500 -0.052 0.000 2.561 87 R HA 0.572 4.912 4.340 0.000 0.000 0.266 87 R C -2.206 174.125 176.300 0.052 0.000 1.091 87 R CA -0.410 55.694 56.100 0.007 0.000 0.927 87 R CB 2.523 32.830 30.300 0.011 0.000 1.240 87 R HN 0.104 nan 8.270 nan 0.000 0.449 88 V N 5.067 125.048 119.914 0.112 0.000 2.409 88 V HA 0.493 4.613 4.120 0.000 0.000 0.290 88 V C -0.351 175.913 176.094 0.282 0.000 1.017 88 V CA -0.581 61.823 62.300 0.173 0.000 0.841 88 V CB 1.720 33.596 31.823 0.087 0.000 1.003 88 V HN 0.586 nan 8.190 nan 0.000 0.426 89 I N 4.882 125.620 120.570 0.279 0.000 2.390 89 I HA 0.506 4.676 4.170 0.000 0.000 0.283 89 I C 0.275 176.577 176.117 0.309 0.000 1.016 89 I CA -0.421 61.044 61.300 0.275 0.000 1.151 89 I CB 1.310 39.457 38.000 0.244 0.000 1.293 89 I HN 0.526 nan 8.210 nan 0.000 0.458 90 R N 4.531 125.148 120.500 0.195 0.000 2.490 90 R HA 0.194 4.534 4.340 0.000 0.000 0.278 90 R C 0.295 176.648 176.300 0.089 0.000 1.069 90 R CA -0.495 55.659 56.100 0.091 0.000 1.080 90 R CB 0.651 30.871 30.300 -0.134 0.000 1.030 90 R HN 0.549 nan 8.270 nan 0.000 0.491 91 H N 5.308 124.288 119.070 -0.150 0.000 3.034 91 H HA 0.005 4.561 4.556 0.000 0.000 0.324 91 H C -1.528 173.686 175.328 -0.191 0.000 1.015 91 H CA -0.988 54.779 56.048 -0.468 0.000 1.429 91 H CB 1.431 30.812 29.762 -0.635 0.000 1.429 91 H HN 0.538 nan 8.280 nan 0.000 0.585 92 P HA -0.124 nan 4.420 nan 0.000 0.221 92 P C -0.084 177.221 177.300 0.008 0.000 1.145 92 P CA 1.309 64.315 63.100 -0.156 0.000 0.795 92 P CB 0.275 31.866 31.700 -0.182 0.000 0.775 93 N N -1.867 116.952 118.700 0.198 0.000 2.273 93 N HA 0.040 4.780 4.740 0.000 0.000 0.231 93 N C -0.036 175.563 175.510 0.148 0.000 1.134 93 N CA -0.566 52.590 53.050 0.177 0.000 0.856 93 N CB -0.319 38.277 38.487 0.181 0.000 1.068 93 N HN 0.094 nan 8.380 nan 0.000 0.510 94 Y N 1.932 122.269 120.300 0.062 0.000 2.610 94 Y HA 0.145 4.695 4.550 0.000 0.000 0.332 94 Y C 0.059 175.960 175.900 0.001 0.000 1.201 94 Y CA -0.021 58.085 58.100 0.010 0.000 1.465 94 Y CB 0.562 39.019 38.460 -0.004 0.000 1.283 94 Y HN -0.138 nan 8.280 nan 0.000 0.563 95 S N 3.174 118.369 115.700 -0.842 0.000 2.571 95 S HA 0.324 4.794 4.470 0.000 0.000 0.284 95 S C 0.269 174.418 174.600 -0.752 0.000 1.128 95 S CA -0.206 57.620 58.200 -0.623 0.000 0.970 95 S CB 0.884 63.924 63.200 -0.267 0.000 1.039 95 S HN 0.852 nan 8.310 nan 0.000 0.485 96 S N 3.921 119.326 115.700 -0.491 0.000 2.562 96 S HA -0.029 4.441 4.470 0.000 0.000 0.221 96 S C 1.417 175.889 174.600 -0.213 0.000 0.975 96 S CA 0.185 58.196 58.200 -0.314 0.000 0.918 96 S CB -0.599 62.515 63.200 -0.143 0.000 0.772 96 S HN 0.813 nan 8.310 nan 0.000 0.531 97 Y N 4.372 124.517 120.300 -0.259 0.000 2.097 97 Y HA -0.175 4.375 4.550 0.000 0.000 0.282 97 Y C 1.790 177.538 175.900 -0.253 0.000 1.152 97 Y CA 2.317 60.294 58.100 -0.206 0.000 1.136 97 Y CB -0.134 38.231 38.460 -0.158 0.000 0.975 97 Y HN 0.560 nan 8.280 nan 0.000 0.498 98 N N -0.652 117.956 118.700 -0.152 0.000 2.194 98 N HA 0.085 4.825 4.740 0.000 0.000 0.231 98 N C -0.079 175.172 175.510 -0.432 0.000 1.247 98 N CA 0.570 53.433 53.050 -0.311 0.000 0.884 98 N CB -0.718 37.723 38.487 -0.077 0.000 1.146 98 N HN 0.507 nan 8.380 nan 0.000 0.516 99 I N 0.051 120.391 120.570 -0.383 0.000 6.521 99 I HA -0.285 3.885 4.170 0.000 0.000 0.126 99 I C -0.758 175.314 176.117 -0.074 0.000 1.822 99 I CA 0.482 61.611 61.300 -0.284 0.000 2.063 99 I CB -1.522 36.226 38.000 -0.420 0.000 3.493 99 I HN 0.117 nan 8.210 nan 0.000 0.177 100 D N 2.694 123.026 120.400 -0.114 0.000 2.304 100 D HA 0.220 4.860 4.640 0.000 0.000 0.247 100 D C 0.812 177.149 176.300 0.062 0.000 1.089 100 D CA 0.276 54.281 54.000 0.009 0.000 0.910 100 D CB 0.522 41.309 40.800 -0.023 0.000 1.199 100 D HN 0.296 nan 8.370 nan 0.000 0.426 101 N N 2.394 121.172 118.700 0.130 0.000 2.727 101 N HA -0.225 4.515 4.740 0.000 0.000 0.251 101 N C -0.995 174.561 175.510 0.077 0.000 1.040 101 N CA 0.364 53.454 53.050 0.067 0.000 0.712 101 N CB -0.877 37.533 38.487 -0.128 0.000 0.912 101 N HN 0.480 nan 8.380 nan 0.000 0.545 102 D N 1.244 121.728 120.400 0.139 0.000 2.619 102 D HA 0.427 5.067 4.640 0.000 0.000 0.224 102 D C 0.026 176.291 176.300 -0.060 0.000 1.133 102 D CA 0.051 54.142 54.000 0.151 0.000 1.017 102 D CB -0.180 40.791 40.800 0.285 0.000 1.077 102 D HN 0.492 nan 8.370 nan 0.000 0.503 103 I N 1.274 121.731 120.570 -0.189 0.000 2.894 103 I HA 0.479 4.649 4.170 0.000 0.000 0.302 103 I C -1.641 174.442 176.117 -0.057 0.000 1.188 103 I CA -0.922 60.256 61.300 -0.202 0.000 1.014 103 I CB 1.910 39.606 38.000 -0.505 0.000 1.242 103 I HN 0.086 nan 8.210 nan 0.000 0.430 104 M N 6.983 126.628 119.600 0.076 0.000 2.465 104 M HA 0.514 4.995 4.480 0.000 0.000 0.284 104 M C -2.345 174.096 176.300 0.235 0.000 1.212 104 M CA -0.589 54.829 55.300 0.197 0.000 0.910 104 M CB 2.255 34.924 32.600 0.114 0.000 1.725 104 M HN 0.497 nan 8.290 nan 0.000 0.477 105 L N 4.518 125.910 121.223 0.282 0.000 2.329 105 L HA 0.655 4.995 4.340 0.000 0.000 0.279 105 L C -1.219 175.837 176.870 0.309 0.000 1.014 105 L CA -0.739 54.248 54.840 0.246 0.000 0.814 105 L CB 2.138 44.247 42.059 0.083 0.000 1.257 105 L HN 0.675 nan 8.230 nan 0.000 0.424 106 I N 3.064 123.824 120.570 0.317 0.000 2.418 106 I HA 0.291 4.461 4.170 0.000 0.000 0.287 106 I C -0.474 175.692 176.117 0.081 0.000 1.008 106 I CA -0.761 60.649 61.300 0.183 0.000 1.104 106 I CB 2.007 40.063 38.000 0.093 0.000 1.264 106 I HN 0.373 nan 8.210 nan 0.000 0.438 107 K N 7.270 127.550 120.400 -0.200 0.000 2.227 107 K HA 0.521 4.841 4.320 0.000 0.000 0.280 107 K C -1.039 175.344 176.600 -0.362 0.000 1.041 107 K CA -0.202 55.660 56.287 -0.708 0.000 0.905 107 K CB 0.743 32.682 32.500 -0.935 0.000 1.068 107 K HN 0.521 nan 8.250 nan 0.000 0.470 108 L N 3.769 124.794 121.223 -0.330 0.000 2.397 108 L HA 0.131 4.471 4.340 0.000 0.000 0.271 108 L C 1.369 178.149 176.870 -0.150 0.000 1.148 108 L CA -0.205 54.534 54.840 -0.169 0.000 0.825 108 L CB 1.315 43.309 42.059 -0.108 0.000 1.117 108 L HN 0.975 nan 8.230 nan 0.000 0.456 109 S N 1.231 116.875 115.700 -0.093 0.000 2.447 109 S HA -0.083 4.387 4.470 0.000 0.000 0.233 109 S C 0.358 174.923 174.600 -0.058 0.000 1.006 109 S CA 0.524 58.681 58.200 -0.071 0.000 0.957 109 S CB -0.229 62.943 63.200 -0.047 0.000 0.773 109 S HN 0.713 nan 8.310 nan 0.000 0.507 110 K N 0.610 120.978 120.400 -0.052 0.000 2.523 110 K HA 0.614 4.934 4.320 0.000 0.000 0.257 110 K C -3.542 173.035 176.600 -0.038 0.000 0.932 110 K CA -2.135 54.127 56.287 -0.041 0.000 0.812 110 K CB 0.929 33.414 32.500 -0.025 0.000 1.326 110 K HN -0.161 nan 8.250 nan 0.000 0.433 111 P HA 0.073 nan 4.420 nan 0.000 0.269 111 P C -0.569 176.731 177.300 0.000 0.000 1.209 111 P CA -0.238 62.849 63.100 -0.022 0.000 0.776 111 P CB 0.942 32.627 31.700 -0.026 0.000 0.876 112 A N 3.003 125.834 122.820 0.018 0.000 2.351 112 A HA 0.391 4.711 4.320 0.000 0.000 0.257 112 A C 0.334 177.938 177.584 0.034 0.000 1.087 112 A CA -0.075 51.984 52.037 0.036 0.000 0.798 112 A CB -0.299 18.735 19.000 0.057 0.000 1.033 112 A HN 0.512 nan 8.150 nan 0.000 0.488 113 T N 3.069 117.645 114.554 0.036 0.000 2.728 113 T HA 0.434 4.784 4.350 0.000 0.000 0.296 113 T C 0.013 174.737 174.700 0.039 0.000 0.940 113 T CA -0.001 62.117 62.100 0.030 0.000 1.013 113 T CB -0.054 68.828 68.868 0.024 0.000 0.912 113 T HN 0.406 nan 8.240 nan 0.000 0.484 114 L N 5.279 126.522 121.223 0.032 0.000 2.331 114 L HA 0.466 4.806 4.340 0.000 0.000 0.278 114 L C 0.590 177.466 176.870 0.010 0.000 1.106 114 L CA -0.513 54.346 54.840 0.031 0.000 0.824 114 L CB 0.168 42.245 42.059 0.031 0.000 1.142 114 L HN 0.762 nan 8.230 nan 0.000 0.443 115 N N -0.225 118.472 118.700 -0.005 0.000 3.588 115 N HA 0.154 4.894 4.740 0.000 0.000 0.340 115 N C 0.350 175.766 175.510 -0.156 0.000 1.609 115 N CA -0.547 52.466 53.050 -0.062 0.000 0.811 115 N CB 0.169 38.634 38.487 -0.036 0.000 2.184 115 N HN 0.169 nan 8.380 nan 0.000 0.577 116 T N -0.692 113.651 114.554 -0.350 0.000 2.833 116 T HA -0.039 4.311 4.350 0.000 0.000 0.269 116 T C 0.650 174.984 174.700 -0.611 0.000 1.054 116 T CA 1.660 63.424 62.100 -0.561 0.000 1.135 116 T CB -0.488 67.833 68.868 -0.911 0.000 0.869 116 T HN 0.455 nan 8.240 nan 0.000 0.466 117 Y N -0.035 120.173 120.300 -0.154 0.000 2.509 117 Y HA 0.399 4.949 4.550 0.000 0.000 0.270 117 Y C 0.706 176.604 175.900 -0.004 0.000 1.103 117 Y CA -0.559 57.428 58.100 -0.189 0.000 1.278 117 Y CB 0.388 38.627 38.460 -0.369 0.000 1.087 117 Y HN -0.081 nan 8.280 nan 0.000 0.542 118 V N 1.858 121.841 119.914 0.115 0.000 2.443 118 V HA 0.435 4.555 4.120 0.000 0.000 0.293 118 V C -0.784 175.363 176.094 0.089 0.000 1.021 118 V CA -0.858 61.516 62.300 0.123 0.000 0.848 118 V CB 1.444 33.340 31.823 0.123 0.000 0.998 118 V HN 0.106 nan 8.190 nan 0.000 0.424 119 Q N 5.956 125.823 119.800 0.111 0.000 2.309 119 Q HA 0.465 4.805 4.340 0.000 0.000 0.273 119 Q C -2.837 173.251 176.000 0.147 0.000 1.040 119 Q CA -1.700 54.166 55.803 0.105 0.000 0.834 119 Q CB 3.847 32.636 28.738 0.086 0.000 1.345 119 Q HN 0.454 nan 8.270 nan 0.000 0.414 120 P HA 0.165 nan 4.420 nan 0.000 0.276 120 P C -0.955 176.410 177.300 0.107 0.000 1.252 120 P CA -0.381 62.800 63.100 0.135 0.000 0.802 120 P CB 1.190 32.956 31.700 0.109 0.000 1.035 121 V N 0.816 120.769 119.914 0.065 0.000 2.547 121 V HA 0.610 4.730 4.120 0.000 0.000 0.299 121 V C -0.070 176.012 176.094 -0.021 0.000 1.040 121 V CA -0.907 61.361 62.300 -0.053 0.000 0.913 121 V CB 1.224 32.857 31.823 -0.316 0.000 0.992 121 V HN 0.802 nan 8.190 nan 0.000 0.449 122 A N 6.458 129.263 122.820 -0.025 0.000 2.425 122 A HA 0.559 4.879 4.320 0.000 0.000 0.249 122 A C -0.123 177.458 177.584 -0.004 0.000 1.084 122 A CA -0.282 51.752 52.037 -0.005 0.000 0.781 122 A CB 0.054 19.052 19.000 -0.003 0.000 1.019 122 A HN 0.902 nan 8.150 nan 0.000 0.490 123 L N 2.320 123.550 121.223 0.012 0.000 2.453 123 L HA 0.272 4.612 4.340 0.000 0.000 0.261 123 L C -1.896 174.986 176.870 0.020 0.000 1.179 123 L CA -1.796 53.058 54.840 0.023 0.000 0.813 123 L CB 0.519 42.595 42.059 0.029 0.000 1.110 123 L HN 0.462 nan 8.230 nan 0.000 0.466 124 P HA 0.024 nan 4.420 nan 0.000 0.265 124 P C -0.548 176.761 177.300 0.015 0.000 1.193 124 P CA -0.078 63.034 63.100 0.021 0.000 0.765 124 P CB 0.466 32.187 31.700 0.036 0.000 0.823 128 c N 2.577 121.157 118.600 -0.035 0.000 2.285 128 c HA 0.864 5.434 4.570 0.000 0.000 0.335 128 c C 1.245 175.283 174.090 -0.087 0.000 1.267 128 c CA 0.082 56.378 56.329 -0.056 0.000 1.762 128 c CB -0.312 42.167 42.510 -0.050 0.000 2.365 128 c HN 1.071 nan 8.230 nan 0.000 0.527 129 A N 6.968 129.710 122.820 -0.130 0.000 2.488 129 A HA 0.521 4.841 4.320 0.000 0.000 0.249 129 A C -1.325 176.162 177.584 -0.162 0.000 1.083 129 A CA -0.420 51.530 52.037 -0.146 0.000 0.768 129 A CB -0.176 18.715 19.000 -0.182 0.000 1.017 129 A HN 0.790 nan 8.150 nan 0.000 0.496 133 G N 0.526 109.297 108.800 -0.048 0.000 2.234 133 G HA2 -0.087 3.873 3.960 0.000 0.000 0.235 133 G HA3 -0.087 3.873 3.960 0.000 0.000 0.235 133 G C 0.524 175.397 174.900 -0.045 0.000 0.997 133 G CA 0.576 45.653 45.100 -0.039 0.000 0.623 133 G HN 1.720 nan 8.290 nan 0.000 0.514 134 T N 3.801 118.317 114.554 -0.063 0.000 2.916 134 T HA 0.509 4.859 4.350 0.000 0.000 0.303 134 T C 0.736 175.401 174.700 -0.058 0.000 1.025 134 T CA 0.295 62.357 62.100 -0.062 0.000 1.142 134 T CB 0.791 69.606 68.868 -0.087 0.000 0.947 134 T HN 0.169 nan 8.240 nan 0.000 0.544 135 M N 2.844 122.423 119.600 -0.035 0.000 2.233 135 M HA 0.367 4.847 4.480 0.000 0.000 0.355 135 M C -0.209 176.079 176.300 -0.021 0.000 1.191 135 M CA -0.347 54.941 55.300 -0.021 0.000 1.101 135 M CB 0.435 33.039 32.600 0.006 0.000 1.592 135 M HN 0.723 nan 8.290 nan 0.000 0.461 136 c N 1.015 119.602 118.600 -0.021 0.000 3.161 136 c HA 0.835 5.405 4.570 0.000 0.000 0.330 136 c C 0.175 174.267 174.090 0.003 0.000 1.396 136 c CA -0.578 55.739 56.329 -0.019 0.000 1.536 136 c CB 2.451 44.933 42.510 -0.047 0.000 1.978 136 c HN 0.830 nan 8.230 nan 0.000 0.454 137 T N 0.784 115.341 114.554 0.006 0.000 2.861 137 T HA 0.634 4.984 4.350 0.000 0.000 0.287 137 T C -1.031 173.667 174.700 -0.004 0.000 1.003 137 T CA -0.320 61.792 62.100 0.020 0.000 0.977 137 T CB 1.647 70.544 68.868 0.049 0.000 0.996 137 T HN 0.650 nan 8.240 nan 0.000 0.448 138 V N 2.980 122.882 119.914 -0.021 0.000 2.769 138 V HA 0.922 5.042 4.120 0.000 0.000 0.312 138 V C -0.888 175.172 176.094 -0.058 0.000 1.061 138 V CA -0.374 61.912 62.300 -0.023 0.000 0.931 138 V CB 2.076 33.888 31.823 -0.017 0.000 1.010 138 V HN 1.129 nan 8.190 nan 0.000 0.433 139 S N 3.592 119.251 115.700 -0.070 0.000 2.588 139 S HA 1.041 5.511 4.470 0.000 0.000 0.275 139 S C -0.381 174.094 174.600 -0.209 0.000 1.130 139 S CA -0.162 57.931 58.200 -0.177 0.000 0.855 139 S CB 1.790 64.858 63.200 -0.220 0.000 1.116 139 S HN 2.041 nan 8.310 nan 0.000 0.472 140 G N -0.374 108.211 108.800 -0.359 0.000 2.316 140 G HA2 0.390 4.350 3.960 0.000 0.000 0.296 140 G HA3 0.390 4.350 3.960 0.000 0.000 0.296 140 G C -1.475 173.169 174.900 -0.426 0.000 1.399 140 G CA -0.797 44.091 45.100 -0.353 0.000 0.833 140 G HN 0.644 nan 8.290 nan 0.000 0.565 141 W N 1.295 122.539 121.300 -0.093 0.000 3.015 141 W HA 0.420 5.080 4.660 0.000 0.000 0.429 141 W C 0.951 177.423 176.519 -0.077 0.000 0.976 141 W CA -0.107 57.130 57.345 -0.180 0.000 2.086 141 W CB 0.803 29.991 29.460 -0.454 0.000 1.125 141 W HN 0.797 nan 8.180 nan 0.000 0.721 142 G N 0.960 109.851 108.800 0.152 0.000 2.535 142 G HA2 0.040 4.000 3.960 0.000 0.000 0.282 142 G HA3 0.040 4.000 3.960 0.000 0.000 0.282 142 G C -0.270 174.682 174.900 0.088 0.000 1.350 142 G CA -0.663 44.525 45.100 0.146 0.000 1.039 142 G HN 0.011 nan 8.290 nan 0.000 0.509 143 N N -0.948 117.800 118.700 0.081 0.000 2.356 143 N HA 0.118 4.859 4.740 0.000 0.000 0.252 143 N C 1.520 177.054 175.510 0.039 0.000 1.241 143 N CA 1.002 54.086 53.050 0.056 0.000 0.861 143 N CB 0.755 39.274 38.487 0.054 0.000 1.075 143 N HN 0.529 nan 8.380 nan 0.000 0.461 144 T N 0.147 114.719 114.554 0.030 0.000 2.971 144 T HA 0.119 4.469 4.350 0.000 0.000 0.252 144 T C 0.795 175.509 174.700 0.022 0.000 1.022 144 T CA -0.134 61.978 62.100 0.020 0.000 0.980 144 T CB -0.102 68.773 68.868 0.011 0.000 1.044 144 T HN 0.612 nan 8.240 nan 0.000 0.501 145 M N 1.620 121.234 119.600 0.024 0.000 2.333 145 M HA -0.159 4.321 4.480 0.000 0.000 0.199 145 M C 0.035 176.347 176.300 0.019 0.000 0.376 145 M CA 0.454 55.768 55.300 0.023 0.000 0.440 145 M CB -2.043 30.572 32.600 0.026 0.000 1.506 145 M HN 0.480 nan 8.290 nan 0.000 0.889 146 S N -0.797 114.914 115.700 0.018 0.000 2.549 146 S HA 0.624 5.094 4.470 0.000 0.000 0.280 146 S C 0.793 175.402 174.600 0.015 0.000 1.109 146 S CA -0.097 58.112 58.200 0.016 0.000 0.905 146 S CB 1.804 65.014 63.200 0.017 0.000 1.081 146 S HN 0.391 nan 8.310 nan 0.000 0.477 147 S N 2.241 117.949 115.700 0.014 0.000 2.562 147 S HA 0.080 4.550 4.470 0.000 0.000 0.221 147 S C 0.905 175.514 174.600 0.014 0.000 0.975 147 S CA 0.677 58.885 58.200 0.013 0.000 0.918 147 S CB -0.217 62.990 63.200 0.011 0.000 0.772 147 S HN 0.698 nan 8.310 nan 0.000 0.531 148 T N 1.012 115.575 114.554 0.015 0.000 2.955 148 T HA 0.507 4.857 4.350 0.000 0.000 0.251 148 T C 0.575 175.286 174.700 0.019 0.000 1.002 148 T CA 0.257 62.368 62.100 0.017 0.000 0.970 148 T CB 0.348 69.227 68.868 0.018 0.000 1.091 148 T HN 0.506 nan 8.240 nan 0.000 0.495 149 A N 2.188 125.019 122.820 0.018 0.000 2.276 149 A HA 0.557 4.877 4.320 0.000 0.000 0.300 149 A C -0.169 177.422 177.584 0.012 0.000 1.235 149 A CA -0.489 51.557 52.037 0.016 0.000 0.867 149 A CB 0.279 19.286 19.000 0.012 0.000 1.137 149 A HN 0.152 nan 8.150 nan 0.000 0.527 153 N N 1.970 120.714 118.700 0.073 0.000 2.457 153 N HA 0.147 4.887 4.740 0.000 0.000 0.180 153 N C -0.099 175.489 175.510 0.130 0.000 1.050 153 N CA 0.687 53.773 53.050 0.060 0.000 0.906 153 N CB -0.015 38.469 38.487 -0.005 0.000 0.968 153 N HN 0.641 nan 8.380 nan 0.000 0.445 154 K N 0.906 121.343 120.400 0.062 0.000 2.185 154 K HA 0.228 4.548 4.320 0.000 0.000 0.269 154 K C -0.527 175.937 176.600 -0.227 0.000 0.987 154 K CA -0.924 55.291 56.287 -0.121 0.000 0.865 154 K CB 2.056 34.477 32.500 -0.131 0.000 1.090 154 K HN -0.133 nan 8.250 nan 0.000 0.450 155 L N 3.609 124.542 121.223 -0.485 0.000 2.628 155 L HA -0.102 4.238 4.340 0.000 0.000 0.274 155 L C -0.324 176.277 176.870 -0.449 0.000 1.209 155 L CA 1.106 55.492 54.840 -0.756 0.000 0.930 155 L CB 0.141 41.748 42.059 -0.753 0.000 1.183 155 L HN 0.480 nan 8.230 nan 0.000 0.492 156 Q N 4.295 123.828 119.800 -0.445 0.000 2.235 156 Q HA 0.437 4.777 4.340 0.000 0.000 0.256 156 Q C -0.855 174.910 176.000 -0.391 0.000 0.951 156 Q CA -0.405 55.197 55.803 -0.336 0.000 0.890 156 Q CB 1.955 30.549 28.738 -0.239 0.000 1.279 156 Q HN 0.692 nan 8.270 nan 0.000 0.444 157 c N 1.705 119.976 118.600 -0.549 0.000 2.707 157 c HA 0.832 5.402 4.570 0.000 0.000 0.313 157 c C -0.798 172.900 174.090 -0.653 0.000 1.209 157 c CA -0.576 55.394 56.329 -0.598 0.000 1.635 157 c CB 1.695 43.790 42.510 -0.690 0.000 2.206 157 c HN 0.799 nan 8.230 nan 0.000 0.485 158 L N 3.242 124.300 121.223 -0.274 0.000 2.549 158 L HA 0.512 4.852 4.340 0.000 0.000 0.259 158 L C -1.508 175.410 176.870 0.080 0.000 0.934 158 L CA -0.088 54.728 54.840 -0.039 0.000 0.865 158 L CB 1.689 43.748 42.059 -0.001 0.000 1.352 158 L HN 0.651 nan 8.230 nan 0.000 0.410 159 N N 5.589 124.398 118.700 0.182 0.000 2.426 159 N HA 0.672 5.412 4.740 0.000 0.000 0.275 159 N C -1.029 174.579 175.510 0.163 0.000 1.019 159 N CA -0.143 52.998 53.050 0.152 0.000 0.941 159 N CB 1.776 40.364 38.487 0.167 0.000 1.123 159 N HN 0.691 nan 8.380 nan 0.000 0.486 160 I N -1.040 119.566 120.570 0.061 0.000 2.686 160 I HA 0.664 4.834 4.170 0.000 0.000 0.295 160 I C -2.915 173.135 176.117 -0.111 0.000 1.114 160 I CA -2.419 58.853 61.300 -0.047 0.000 1.038 160 I CB 3.124 41.086 38.000 -0.062 0.000 1.238 160 I HN 0.166 nan 8.210 nan 0.000 0.420 161 P HA 0.460 nan 4.420 nan 0.000 0.290 161 P C -0.626 176.607 177.300 -0.111 0.000 1.275 161 P CA -0.456 62.559 63.100 -0.143 0.000 0.841 161 P CB 2.051 33.659 31.700 -0.154 0.000 1.042 162 I N 2.733 123.259 120.570 -0.073 0.000 2.496 162 I HA 0.121 4.291 4.170 0.000 0.000 0.285 162 I C 0.893 177.001 176.117 -0.015 0.000 1.080 162 I CA -0.293 60.989 61.300 -0.030 0.000 1.404 162 I CB 0.158 38.067 38.000 -0.153 0.000 1.403 162 I HN 0.123 nan 8.210 nan 0.000 0.539 163 L N 5.156 126.406 121.223 0.045 0.000 2.416 163 L HA 0.345 4.685 4.340 0.000 0.000 0.262 163 L C 0.720 177.622 176.870 0.054 0.000 1.093 163 L CA -0.613 54.245 54.840 0.030 0.000 0.801 163 L CB 1.331 43.407 42.059 0.029 0.000 1.191 163 L HN 0.677 nan 8.230 nan 0.000 0.459 164 S N -0.425 115.299 115.700 0.040 0.000 2.593 164 S HA -0.010 4.460 4.470 0.000 0.000 0.269 164 S C 0.812 175.474 174.600 0.103 0.000 1.334 164 S CA -0.295 57.946 58.200 0.069 0.000 1.015 164 S CB 0.482 63.713 63.200 0.051 0.000 0.912 164 S HN 0.582 nan 8.310 nan 0.000 0.541 165 Y N 2.246 122.568 120.300 0.037 0.000 2.128 165 Y HA -0.153 4.397 4.550 0.000 0.000 0.284 165 Y C 2.785 178.710 175.900 0.043 0.000 1.154 165 Y CA 2.191 60.322 58.100 0.051 0.000 1.149 165 Y CB -0.984 37.502 38.460 0.043 0.000 0.976 165 Y HN 0.800 nan 8.280 nan 0.000 0.505 166 S N -0.196 115.498 115.700 -0.010 0.000 2.359 166 S HA -0.224 4.246 4.470 0.000 0.000 0.224 166 S C 1.792 176.311 174.600 -0.135 0.000 1.035 166 S CA 1.934 60.080 58.200 -0.090 0.000 1.018 166 S CB -0.573 62.640 63.200 0.021 0.000 0.876 166 S HN 0.628 nan 8.310 nan 0.000 0.448 167 D N 0.160 120.512 120.400 -0.080 0.000 2.178 167 D HA -0.054 4.586 4.640 0.000 0.000 0.202 167 D C 2.124 178.356 176.300 -0.113 0.000 0.974 167 D CA 0.886 54.837 54.000 -0.081 0.000 0.841 167 D CB -0.675 40.098 40.800 -0.044 0.000 0.953 167 D HN 0.451 nan 8.370 nan 0.000 0.478 168 c N 0.993 119.527 118.600 -0.110 0.000 2.453 168 c HA -0.065 4.505 4.570 0.000 0.000 0.277 168 c C 2.418 176.437 174.090 -0.119 0.000 1.262 168 c CA 0.848 57.132 56.329 -0.076 0.000 1.718 168 c CB -1.203 41.301 42.510 -0.010 0.000 2.031 168 c HN 0.352 nan 8.230 nan 0.000 0.480 169 N N 0.518 119.040 118.700 -0.297 0.000 2.223 169 N HA -0.174 4.566 4.740 0.000 0.000 0.185 169 N C 1.699 177.117 175.510 -0.153 0.000 1.016 169 N CA 1.218 54.109 53.050 -0.265 0.000 0.863 169 N CB -0.769 37.404 38.487 -0.523 0.000 0.983 169 N HN 0.691 nan 8.380 nan 0.000 0.429 170 N N 0.263 118.862 118.700 -0.167 0.000 2.223 170 N HA -0.073 4.668 4.740 0.000 0.000 0.185 170 N C 1.210 176.611 175.510 -0.181 0.000 1.016 170 N CA 1.002 53.970 53.050 -0.137 0.000 0.863 170 N CB 0.090 38.508 38.487 -0.116 0.000 0.983 170 N HN 0.164 nan 8.380 nan 0.000 0.429 171 S N -0.632 114.909 115.700 -0.266 0.000 2.406 171 S HA -0.040 4.430 4.470 0.000 0.000 0.228 171 S C -0.154 174.054 174.600 -0.654 0.000 1.020 171 S CA 0.797 58.688 58.200 -0.515 0.000 0.965 171 S CB -0.014 62.745 63.200 -0.735 0.000 0.798 171 S HN 0.387 nan 8.310 nan 0.000 0.488 172 Y N 0.668 120.906 120.300 -0.103 0.000 2.584 172 Y HA 0.395 4.945 4.550 0.000 0.000 0.358 172 Y C -2.988 172.898 175.900 -0.023 0.000 1.028 172 Y CA -3.366 54.696 58.100 -0.064 0.000 1.148 172 Y CB -0.181 38.308 38.460 0.048 0.000 1.126 172 Y HN -0.013 nan 8.280 nan 0.000 0.658 173 P HA 0.011 nan 4.420 nan 0.000 0.255 173 P C 1.080 178.425 177.300 0.075 0.000 1.161 173 P CA 1.896 65.019 63.100 0.038 0.000 0.768 173 P CB 0.367 32.072 31.700 0.008 0.000 0.746 174 G N 3.292 112.140 108.800 0.081 0.000 2.189 174 G HA2 -0.348 3.612 3.960 0.000 0.000 0.267 174 G HA3 -0.348 3.612 3.960 0.000 0.000 0.267 174 G C 0.722 175.700 174.900 0.130 0.000 0.975 174 G CA 0.426 45.587 45.100 0.102 0.000 0.644 174 G HN 0.502 nan 8.290 nan 0.000 0.537 175 M N -0.002 119.694 119.600 0.160 0.000 2.371 175 M HA 0.348 4.828 4.480 0.000 0.000 0.246 175 M C 0.267 176.715 176.300 0.248 0.000 1.103 175 M CA 0.287 55.696 55.300 0.182 0.000 1.010 175 M CB 0.486 33.204 32.600 0.197 0.000 1.457 175 M HN 0.043 nan 8.290 nan 0.000 0.486 176 I N 1.981 122.693 120.570 0.237 0.000 2.312 176 I HA 0.175 4.345 4.170 0.000 0.000 0.291 176 I C 0.900 177.174 176.117 0.261 0.000 1.031 176 I CA 0.016 61.470 61.300 0.257 0.000 1.293 176 I CB 0.410 38.526 38.000 0.194 0.000 1.403 176 I HN 0.175 nan 8.210 nan 0.000 0.484 177 T N 2.298 116.990 114.554 0.230 0.000 2.880 177 T HA 0.312 4.662 4.350 0.000 0.000 0.279 177 T C 1.096 175.890 174.700 0.157 0.000 0.990 177 T CA -0.686 61.517 62.100 0.172 0.000 0.938 177 T CB 1.126 70.067 68.868 0.122 0.000 1.206 177 T HN 0.447 nan 8.240 nan 0.000 0.573 178 N N 0.341 119.087 118.700 0.078 0.000 2.443 178 N HA -0.018 4.722 4.740 0.000 0.000 0.184 178 N C 1.386 176.917 175.510 0.035 0.000 1.037 178 N CA 0.993 54.060 53.050 0.028 0.000 0.896 178 N CB -0.390 38.074 38.487 -0.038 0.000 0.959 178 N HN 0.794 nan 8.380 nan 0.000 0.442 179 A N 0.024 122.886 122.820 0.069 0.000 2.415 179 A HA 0.347 4.667 4.320 0.000 0.000 0.248 179 A C 0.519 178.247 177.584 0.241 0.000 1.299 179 A CA -0.090 52.018 52.037 0.118 0.000 0.899 179 A CB 0.004 19.096 19.000 0.153 0.000 0.997 179 A HN 0.085 nan 8.150 nan 0.000 0.506 180 M N -0.703 119.035 119.600 0.230 0.000 2.593 180 M HA 0.705 5.185 4.480 0.000 0.000 0.290 180 M C -1.013 175.467 176.300 0.301 0.000 1.244 180 M CA -0.799 54.629 55.300 0.214 0.000 0.857 180 M CB 2.464 35.175 32.600 0.185 0.000 1.738 180 M HN 0.362 nan 8.290 nan 0.000 0.461 181 F N -1.187 118.848 119.950 0.142 0.000 2.641 181 F HA 0.795 5.322 4.527 0.000 0.000 0.308 181 F C -1.661 174.217 175.800 0.131 0.000 1.105 181 F CA -1.119 56.960 58.000 0.132 0.000 0.964 181 F CB 0.839 39.910 39.000 0.118 0.000 1.294 181 F HN 0.524 nan 8.300 nan 0.000 0.442 182 c N 2.551 121.333 118.600 0.304 0.000 2.370 182 c HA 0.930 5.500 4.570 0.000 0.000 0.354 182 c C 0.114 174.404 174.090 0.334 0.000 1.218 182 c CA -0.039 56.406 56.329 0.193 0.000 2.154 182 c CB 0.626 43.201 42.510 0.108 0.000 2.391 182 c HN 1.060 nan 8.230 nan 0.000 0.540 183 A N 2.476 125.469 122.820 0.288 0.000 2.611 183 A HA 0.613 4.933 4.320 0.000 0.000 0.282 183 A C -1.401 176.234 177.584 0.085 0.000 1.114 183 A CA -0.384 51.756 52.037 0.172 0.000 0.800 183 A CB 0.183 19.254 19.000 0.119 0.000 1.325 183 A HN 0.782 nan 8.150 nan 0.000 0.411 184 Y N 2.473 122.804 120.300 0.052 0.000 2.327 184 Y HA 0.322 4.872 4.550 0.000 0.000 0.336 184 Y C 1.358 177.268 175.900 0.017 0.000 1.035 184 Y CA -0.495 57.623 58.100 0.032 0.000 1.165 184 Y CB 1.100 39.578 38.460 0.029 0.000 1.181 184 Y HN 0.625 nan 8.280 nan 0.000 0.494 185 L N 1.528 122.820 121.223 0.117 0.000 2.275 185 L HA -0.144 4.196 4.340 0.000 0.000 0.215 185 L C 1.292 178.197 176.870 0.059 0.000 1.119 185 L CA 1.061 55.932 54.840 0.052 0.000 0.790 185 L CB -0.143 41.924 42.059 0.012 0.000 0.919 185 L HN 0.684 nan 8.230 nan 0.000 0.443 186 E N 0.362 120.620 120.200 0.095 0.000 2.347 186 E HA 0.092 4.442 4.350 0.000 0.000 0.196 186 E C 0.887 177.519 176.600 0.053 0.000 1.008 186 E CA 0.579 57.014 56.400 0.059 0.000 0.852 186 E CB -0.094 29.636 29.700 0.050 0.000 0.783 186 E HN 0.385 nan 8.360 nan 0.000 0.505 187 G N 1.554 110.407 108.800 0.088 0.000 3.439 187 G HA2 -0.231 3.730 3.960 0.000 0.000 0.684 187 G HA3 -0.231 3.730 3.960 0.000 0.000 0.684 187 G C -0.973 173.957 174.900 0.051 0.000 1.005 187 G CA -0.358 44.787 45.100 0.075 0.000 0.837 187 G HN 0.136 nan 8.290 nan 0.000 0.470 188 K N 0.511 120.955 120.400 0.074 0.000 7.323 188 K HA -0.009 4.311 4.320 0.000 0.000 0.689 188 K C -0.407 176.308 176.600 0.191 0.000 2.565 188 K CA 1.504 57.863 56.287 0.120 0.000 1.883 188 K CB -0.115 32.454 32.500 0.114 0.000 1.982 188 K HN 1.130 nan 8.250 nan 0.000 0.295 189 D N -0.171 120.315 120.400 0.143 0.000 2.807 189 D HA 0.231 4.871 4.640 0.000 0.000 0.279 189 D C -1.130 175.238 176.300 0.113 0.000 1.247 189 D CA 0.147 54.233 54.000 0.143 0.000 0.749 189 D CB 1.231 42.101 40.800 0.117 0.000 1.264 189 D HN 0.355 nan 8.370 nan 0.000 0.421 190 S N -0.349 115.428 115.700 0.128 0.000 2.652 190 S HA 0.763 5.233 4.470 0.000 0.000 0.270 190 S C 0.130 174.772 174.600 0.069 0.000 1.243 190 S CA -0.486 57.777 58.200 0.104 0.000 0.999 190 S CB 1.541 64.835 63.200 0.157 0.000 0.973 190 S HN 0.694 nan 8.310 nan 0.000 0.544 191 c N 0.001 118.641 118.600 0.066 0.000 3.311 191 c HA 0.604 5.174 4.570 0.000 0.000 0.366 191 c C -0.907 173.230 174.090 0.077 0.000 1.694 191 c CA -0.459 55.907 56.329 0.062 0.000 1.244 191 c CB 1.136 43.681 42.510 0.058 0.000 2.038 191 c HN 1.044 nan 8.230 nan 0.000 0.436 192 Q N 0.487 120.333 119.800 0.077 0.000 2.286 192 Q HA 0.439 4.780 4.340 0.000 0.000 0.290 192 Q C 0.836 176.911 176.000 0.126 0.000 1.049 192 Q CA 2.144 58.005 55.803 0.096 0.000 0.923 192 Q CB 0.261 29.045 28.738 0.077 0.000 1.183 192 Q HN 1.719 nan 8.270 nan 0.000 0.383 193 G N 3.906 112.800 108.800 0.156 0.000 2.259 193 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 193 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 193 G C 0.496 175.544 174.900 0.247 0.000 1.001 193 G CA 0.203 45.433 45.100 0.217 0.000 0.627 193 G HN 0.661 nan 8.290 nan 0.000 0.501 194 D N 1.171 121.673 120.400 0.170 0.000 2.348 194 D HA 0.200 4.840 4.640 0.000 0.000 0.211 194 D C 1.346 177.719 176.300 0.122 0.000 0.998 194 D CA 0.713 54.798 54.000 0.143 0.000 0.873 194 D CB 0.093 40.954 40.800 0.101 0.000 0.925 194 D HN 0.354 nan 8.370 nan 0.000 0.524 195 S N -0.312 115.462 115.700 0.123 0.000 2.599 195 S HA 0.223 4.693 4.470 0.000 0.000 0.303 195 S C 1.593 176.195 174.600 0.003 0.000 1.267 195 S CA 0.935 59.200 58.200 0.108 0.000 1.055 195 S CB 0.676 63.992 63.200 0.194 0.000 0.790 195 S HN 0.499 nan 8.310 nan 0.000 0.500 196 G N 2.284 111.077 108.800 -0.012 0.000 2.225 196 G HA2 -0.210 3.750 3.960 0.000 0.000 0.254 196 G HA3 -0.210 3.750 3.960 0.000 0.000 0.254 196 G C 0.477 175.398 174.900 0.036 0.000 0.988 196 G CA 0.095 45.173 45.100 -0.035 0.000 0.625 196 G HN 1.148 nan 8.290 nan 0.000 0.527 197 G N 0.805 109.648 108.800 0.072 0.000 2.651 197 G HA2 0.565 4.525 3.960 0.000 0.000 0.260 197 G HA3 0.565 4.525 3.960 0.000 0.000 0.260 197 G C -1.823 173.146 174.900 0.114 0.000 1.216 197 G CA -0.102 45.054 45.100 0.093 0.000 0.913 197 G HN 0.396 nan 8.290 nan 0.000 0.535 198 P HA 0.364 nan 4.420 nan 0.000 0.284 198 P C -0.947 176.403 177.300 0.082 0.000 1.258 198 P CA -0.447 62.727 63.100 0.124 0.000 0.824 198 P CB 2.016 33.835 31.700 0.199 0.000 1.038 199 V N 3.292 123.239 119.914 0.054 0.000 2.380 199 V HA 0.201 4.321 4.120 0.000 0.000 0.286 199 V C 0.294 176.396 176.094 0.014 0.000 1.015 199 V CA -0.734 61.560 62.300 -0.010 0.000 0.834 199 V CB 1.661 33.428 31.823 -0.094 0.000 1.009 199 V HN 0.424 nan 8.190 nan 0.000 0.428 200 V N 1.948 121.863 119.914 0.002 0.000 2.435 200 V HA 0.775 4.895 4.120 0.000 0.000 0.290 200 V C -0.253 175.830 176.094 -0.018 0.000 1.030 200 V CA -0.512 61.776 62.300 -0.020 0.000 0.881 200 V CB 1.183 32.980 31.823 -0.043 0.000 0.983 200 V HN 0.819 nan 8.190 nan 0.000 0.445 201 c N 4.639 123.222 118.600 -0.029 0.000 2.482 201 c HA 0.608 5.178 4.570 0.000 0.000 0.317 201 c C 0.446 174.518 174.090 -0.030 0.000 1.197 201 c CA -0.701 55.607 56.329 -0.034 0.000 1.432 201 c CB 0.557 43.031 42.510 -0.060 0.000 2.062 201 c HN 1.032 nan 8.230 nan 0.000 0.471 202 N N 1.486 120.174 118.700 -0.021 0.000 2.721 202 N HA -0.186 4.555 4.740 0.000 0.000 0.249 202 N C 1.008 176.510 175.510 -0.015 0.000 1.072 202 N CA 1.983 55.024 53.050 -0.016 0.000 0.710 202 N CB -1.224 37.250 38.487 -0.022 0.000 0.993 202 N HN 1.754 nan 8.380 nan 0.000 0.547 203 G N -1.403 107.389 108.800 -0.014 0.000 2.148 203 G HA2 -0.320 3.640 3.960 0.000 0.000 0.254 203 G HA3 -0.320 3.640 3.960 0.000 0.000 0.254 203 G C -0.037 174.841 174.900 -0.037 0.000 0.981 203 G CA 0.972 46.061 45.100 -0.019 0.000 0.670 203 G HN 0.615 nan 8.290 nan 0.000 0.528 210 Q N 2.184 122.021 119.800 0.063 0.000 2.373 210 Q HA 0.487 4.827 4.340 0.000 0.000 0.210 210 Q C 0.619 176.790 176.000 0.286 0.000 0.913 210 Q CA 0.871 56.738 55.803 0.106 0.000 0.911 210 Q CB 1.606 30.342 28.738 -0.003 0.000 1.040 210 Q HN 0.761 nan 8.270 nan 0.000 0.521 211 G N -0.385 108.582 108.800 0.278 0.000 2.694 211 G HA2 0.541 4.501 3.960 0.000 0.000 0.290 211 G HA3 0.541 4.501 3.960 0.000 0.000 0.290 211 G C -1.544 173.469 174.900 0.189 0.000 1.386 211 G CA -0.352 44.937 45.100 0.316 0.000 0.872 211 G HN -0.076 nan 8.290 nan 0.000 0.475 212 V N 0.550 120.578 119.914 0.191 0.000 2.531 212 V HA 0.338 4.458 4.120 0.000 0.000 0.301 212 V C 0.205 176.430 176.094 0.219 0.000 1.034 212 V CA -0.747 61.652 62.300 0.165 0.000 0.865 212 V CB 1.750 33.632 31.823 0.098 0.000 0.995 212 V HN 0.650 nan 8.190 nan 0.000 0.424 213 V N 3.989 124.044 119.914 0.234 0.000 2.475 213 V HA 0.076 4.196 4.120 0.000 0.000 0.292 213 V C 1.079 177.213 176.094 0.066 0.000 1.003 213 V CA 1.273 63.666 62.300 0.155 0.000 1.120 213 V CB 0.593 32.515 31.823 0.165 0.000 0.937 213 V HN 1.079 nan 8.190 nan 0.000 0.476 214 S N 5.193 120.844 115.700 -0.082 0.000 3.200 214 S HA 0.369 4.839 4.470 0.000 0.000 0.209 214 S C 0.052 174.738 174.600 0.144 0.000 0.869 214 S CA 0.029 58.302 58.200 0.121 0.000 0.820 214 S CB 0.523 63.796 63.200 0.122 0.000 0.834 214 S HN 0.881 nan 8.310 nan 0.000 0.622 215 W N 0.078 121.237 121.300 -0.235 0.000 2.940 215 W HA 0.650 5.310 4.660 0.000 0.000 0.394 215 W C -0.449 175.924 176.519 -0.243 0.000 1.155 215 W CA -0.429 56.773 57.345 -0.238 0.000 1.165 215 W CB 0.360 29.677 29.460 -0.238 0.000 1.492 215 W HN 0.685 nan 8.180 nan 0.000 0.593 216 G N -0.310 108.563 108.800 0.122 0.000 2.316 216 G HA2 0.429 4.389 3.960 0.000 0.000 0.296 216 G HA3 0.429 4.389 3.960 0.000 0.000 0.296 216 G C -2.736 172.354 174.900 0.317 0.000 1.399 216 G CA -0.950 44.162 45.100 0.021 0.000 0.833 216 G HN 0.493 nan 8.290 nan 0.000 0.565 220 c N 1.143 119.789 118.600 0.076 0.000 3.206 220 c HA 0.792 5.362 4.570 0.000 0.000 0.206 220 c C -0.645 173.487 174.090 0.070 0.000 1.836 220 c CA -0.683 55.687 56.329 0.069 0.000 1.382 220 c CB -1.053 41.491 42.510 0.057 0.000 2.405 220 c HN 0.588 nan 8.230 nan 0.000 0.516 221 E N 0.341 120.584 120.200 0.072 0.000 3.086 221 E HA 0.112 4.462 4.350 0.000 0.000 0.312 221 E C -3.090 173.538 176.600 0.046 0.000 1.147 221 E CA -0.749 55.687 56.400 0.060 0.000 0.914 221 E CB 0.336 30.080 29.700 0.073 0.000 1.154 221 E HN -0.030 nan 8.360 nan 0.000 0.475 222 P HA 0.222 nan 4.420 nan 0.000 0.268 222 P C 0.861 178.154 177.300 -0.012 0.000 1.204 222 P CA 1.344 64.454 63.100 0.016 0.000 0.768 222 P CB 0.433 32.139 31.700 0.011 0.000 0.842 223 G N 2.366 111.146 108.800 -0.034 0.000 2.179 223 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 223 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 223 G C 0.030 174.823 174.900 -0.178 0.000 0.977 223 G CA -0.127 44.913 45.100 -0.100 0.000 0.641 223 G HN 0.618 nan 8.290 nan 0.000 0.533 224 N N 1.406 120.050 118.700 -0.093 0.000 2.750 224 N HA 0.431 5.171 4.740 0.000 0.000 0.253 224 N C -2.587 172.963 175.510 0.067 0.000 1.408 224 N CA -0.999 52.011 53.050 -0.067 0.000 0.780 224 N CB 2.317 40.855 38.487 0.085 0.000 1.191 224 N HN 0.235 nan 8.380 nan 0.000 0.511 225 P HA 0.177 nan 4.420 nan 0.000 0.274 225 P C 0.405 177.743 177.300 0.063 0.000 1.246 225 P CA -0.190 62.952 63.100 0.071 0.000 0.795 225 P CB 0.757 32.481 31.700 0.040 0.000 1.006 226 G N -0.014 108.792 108.800 0.010 0.000 2.483 226 G HA2 0.421 4.381 3.960 0.000 0.000 0.248 226 G HA3 0.421 4.381 3.960 0.000 0.000 0.248 226 G C -0.552 174.074 174.900 -0.458 0.000 1.248 226 G CA -0.374 44.589 45.100 -0.229 0.000 0.838 226 G HN 0.348 nan 8.290 nan 0.000 0.566 227 V N 1.598 120.964 119.914 -0.914 0.000 2.513 227 V HA 0.526 4.646 4.120 0.000 0.000 0.299 227 V C -0.948 174.458 176.094 -1.147 0.000 1.035 227 V CA -0.633 61.079 62.300 -0.980 0.000 0.889 227 V CB 1.168 32.077 31.823 -1.525 0.000 0.988 227 V HN 0.653 nan 8.190 nan 0.000 0.440 228 Y N 1.235 121.176 120.300 -0.597 0.000 2.512 228 Y HA 0.718 5.268 4.550 0.000 0.000 0.348 228 Y C 0.423 176.077 175.900 -0.410 0.000 0.990 228 Y CA -0.849 56.911 58.100 -0.568 0.000 1.033 228 Y CB 1.900 39.780 38.460 -0.968 0.000 1.259 228 Y HN 0.739 nan 8.280 nan 0.000 0.461 229 A N 2.464 125.285 122.820 0.001 0.000 2.450 229 A HA 0.263 4.583 4.320 0.000 0.000 0.255 229 A C -0.013 177.735 177.584 0.273 0.000 1.096 229 A CA -0.571 51.555 52.037 0.148 0.000 0.778 229 A CB 0.114 19.184 19.000 0.117 0.000 1.031 229 A HN 0.723 nan 8.150 nan 0.000 0.494 230 K N 3.541 124.198 120.400 0.429 0.000 2.183 230 K HA 0.311 4.631 4.320 0.000 0.000 0.272 230 K C 0.681 177.575 176.600 0.490 0.000 1.113 230 K CA -0.363 56.235 56.287 0.518 0.000 0.949 230 K CB 0.134 32.886 32.500 0.420 0.000 1.365 230 K HN 0.509 nan 8.250 nan 0.000 0.420 231 V N 3.258 123.428 119.914 0.426 0.000 2.392 231 V HA -0.385 3.735 4.120 0.000 0.000 0.249 231 V C 2.411 178.702 176.094 0.329 0.000 1.059 231 V CA 2.019 64.554 62.300 0.392 0.000 1.051 231 V CB -1.040 30.930 31.823 0.245 0.000 0.658 231 V HN 1.008 nan 8.190 nan 0.000 0.455 232 c N 1.206 119.928 118.600 0.203 0.000 2.411 232 c HA -0.142 4.428 4.570 0.000 0.000 0.279 232 c C 2.449 176.587 174.090 0.079 0.000 1.288 232 c CA 0.906 57.304 56.329 0.115 0.000 1.764 232 c CB -1.708 40.834 42.510 0.053 0.000 1.974 232 c HN 0.720 nan 8.230 nan 0.000 0.498 233 I N -3.264 117.318 120.570 0.020 0.000 3.564 233 I HA 0.256 4.426 4.170 0.000 0.000 0.294 233 I C 1.391 177.377 176.117 -0.219 0.000 1.289 233 I CA 0.787 62.001 61.300 -0.143 0.000 1.325 233 I CB -0.632 37.208 38.000 -0.268 0.000 1.039 233 I HN 0.130 nan 8.210 nan 0.000 0.474 234 F N 1.067 121.083 119.950 0.111 0.000 2.695 234 F HA 0.249 4.776 4.527 0.000 0.000 0.303 234 F C 1.800 177.723 175.800 0.205 0.000 1.091 234 F CA -0.184 57.925 58.000 0.181 0.000 1.300 234 F CB -0.588 38.541 39.000 0.215 0.000 1.071 234 F HN 0.026 nan 8.300 nan 0.000 0.578 235 N N 0.969 119.820 118.700 0.251 0.000 2.091 235 N HA -0.211 4.529 4.740 0.000 0.000 0.193 235 N C 1.456 177.048 175.510 0.136 0.000 1.021 235 N CA 1.817 54.965 53.050 0.162 0.000 0.862 235 N CB -0.353 38.190 38.487 0.093 0.000 1.018 235 N HN 0.218 nan 8.380 nan 0.000 0.429 236 D N -0.845 119.641 120.400 0.144 0.000 2.117 236 D HA -0.147 4.493 4.640 0.000 0.000 0.197 236 D C 1.782 178.175 176.300 0.154 0.000 0.987 236 D CA 0.566 54.637 54.000 0.117 0.000 0.829 236 D CB -0.407 40.458 40.800 0.109 0.000 0.961 236 D HN 0.407 nan 8.370 nan 0.000 0.460 237 W N 1.482 122.834 121.300 0.086 0.000 2.381 237 W HA -0.042 4.618 4.660 0.000 0.000 0.301 237 W C 2.018 178.539 176.519 0.004 0.000 1.205 237 W CA 0.895 58.286 57.345 0.076 0.000 1.285 237 W CB -0.423 29.164 29.460 0.211 0.000 1.133 237 W HN -0.107 nan 8.180 nan 0.000 0.521 238 L N 0.242 121.485 121.223 0.034 0.000 1.994 238 L HA -0.257 4.083 4.340 0.000 0.000 0.208 238 L C 2.841 179.485 176.870 -0.377 0.000 1.071 238 L CA 2.286 56.974 54.840 -0.254 0.000 0.745 238 L CB -1.592 40.462 42.059 -0.008 0.000 0.892 238 L HN 0.126 nan 8.230 nan 0.000 0.431 239 T N -3.222 111.210 114.554 -0.204 0.000 2.777 239 T HA -0.167 4.184 4.350 0.000 0.000 0.266 239 T C 2.056 176.606 174.700 -0.251 0.000 1.040 239 T CA 1.301 63.277 62.100 -0.205 0.000 1.141 239 T CB -0.607 68.204 68.868 -0.094 0.000 0.868 239 T HN 0.448 nan 8.240 nan 0.000 0.444 240 S N 1.247 116.811 115.700 -0.227 0.000 2.383 240 S HA -0.123 4.348 4.470 0.000 0.000 0.227 240 S C 2.178 176.578 174.600 -0.333 0.000 1.026 240 S CA 1.455 59.527 58.200 -0.213 0.000 0.981 240 S CB -1.452 61.670 63.200 -0.129 0.000 0.818 240 S HN 0.561 nan 8.310 nan 0.000 0.472 241 T N 2.465 116.691 114.554 -0.546 0.000 2.777 241 T HA 0.129 4.479 4.350 0.000 0.000 0.266 241 T C 1.770 176.034 174.700 -0.726 0.000 1.040 241 T CA 1.497 63.195 62.100 -0.669 0.000 1.141 241 T CB -0.402 67.823 68.868 -1.071 0.000 0.868 241 T HN 0.386 nan 8.240 nan 0.000 0.444 242 M N 0.956 120.022 119.600 -0.890 0.000 2.476 242 M HA 0.121 4.601 4.480 0.000 0.000 0.262 242 M C 2.171 178.118 176.300 -0.589 0.000 1.079 242 M CA 0.431 55.062 55.300 -1.115 0.000 1.104 242 M CB -0.236 31.683 32.600 -1.135 0.000 1.409 242 M HN 0.176 nan 8.290 nan 0.000 0.467 243 A N 0.041 122.642 122.820 -0.364 0.000 2.250 243 A HA 0.137 4.457 4.320 0.000 0.000 0.208 243 A C 0.353 177.863 177.584 -0.123 0.000 1.254 243 A CA 0.321 52.261 52.037 -0.162 0.000 0.858 243 A CB -0.320 18.620 19.000 -0.100 0.000 0.820 243 A HN 0.290 nan 8.150 nan 0.000 0.484 244 S N -1.586 113.967 115.700 -0.245 0.000 2.526 244 S HA 0.754 5.224 4.470 0.000 0.000 0.293 244 S C -1.157 173.322 174.600 -0.203 0.000 1.092 244 S CA -0.378 57.759 58.200 -0.105 0.000 0.980 244 S CB 1.120 64.285 63.200 -0.057 0.000 1.048 244 S HN 0.356 nan 8.310 nan 0.000 0.483 245 Y N 0.000 120.387 120.300 0.146 0.000 2.660 245 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 245 Y CA 0.000 58.166 58.100 0.110 0.000 1.940 245 Y CB 0.000 38.509 38.460 0.082 0.000 1.050 245 Y HN 0.000 nan 8.280 nan 0.000 0.758