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 2jjy_1_B DATA FIRST_RESID 2 DATA SEQUENCE GFLAGKKILI TGLLSNKSIA YGIAKAMHRE GAELAFTYVG QFKDRVEKLC DATA SEQUENCE AEFNPAAVLP CDVISDQEIK DLFVELGKVW DGLDAIVHSI AFAPRDQLEG DATA SEQUENCE NFIDCVTREG FSIAHDISAY SFAALAKEGR SMMKNRNASM VALTYIGAEK DATA SEQUENCE AMPSYNTMGV AKASLEATVR YTALALGEDG IKVNAVSAGP IKTLXXXXXX DATA SEQUENCE XXXXXXXXXX MVSPLKKNVD IMEVGNTVAF LCSDMATGIT GEVVHVDAGY DATA SEQUENCE HCVSMGNVLL EH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.951 3.960 -0.014 0.000 0.244 2 G C 0.000 174.809 174.900 -0.152 0.000 0.946 2 G CA 0.000 44.977 45.100 -0.205 0.000 0.502 3 F N -0.830 119.117 119.950 -0.005 0.000 2.802 3 F HA 0.398 4.923 4.527 -0.003 0.000 0.300 3 F C 1.156 176.935 175.800 -0.034 0.000 1.168 3 F CA -0.152 57.842 58.000 -0.010 0.000 1.433 3 F CB -0.045 38.965 39.000 0.016 0.000 1.115 3 F HN 0.133 nan 8.300 nan 0.000 0.582 4 L N 1.187 122.360 121.223 -0.084 0.000 2.965 4 L HA 0.489 4.821 4.340 -0.014 0.000 0.254 4 L C 0.892 177.706 176.870 -0.093 0.000 1.220 4 L CA -1.199 53.611 54.840 -0.050 0.000 1.023 4 L CB -0.787 41.210 42.059 -0.103 0.000 1.355 4 L HN 0.193 nan 8.230 nan 0.000 0.545 5 A N -0.147 122.624 122.820 -0.082 0.000 2.545 5 A HA 0.410 4.722 4.320 -0.014 0.000 0.253 5 A C 1.622 179.155 177.584 -0.084 0.000 1.074 5 A CA 0.762 52.748 52.037 -0.085 0.000 0.760 5 A CB -0.575 18.388 19.000 -0.061 0.000 1.005 5 A HN 0.831 nan 8.150 nan 0.000 0.506 6 G N 2.108 110.848 108.800 -0.101 0.000 2.166 6 G HA2 -0.284 3.667 3.960 -0.014 0.000 0.260 6 G HA3 -0.284 3.667 3.960 -0.014 0.000 0.260 6 G C 0.331 175.131 174.900 -0.167 0.000 0.986 6 G CA 1.034 46.064 45.100 -0.118 0.000 0.683 6 G HN 0.864 nan 8.290 nan 0.000 0.527 7 K N 0.196 120.498 120.400 -0.164 0.000 2.185 7 K HA 0.432 4.743 4.320 -0.014 0.000 0.271 7 K C 0.206 176.620 176.600 -0.310 0.000 1.013 7 K CA -0.192 55.974 56.287 -0.202 0.000 0.943 7 K CB 0.671 33.092 32.500 -0.131 0.000 0.998 7 K HN 0.177 nan 8.250 nan 0.000 0.468 8 K N 3.177 123.299 120.400 -0.463 0.000 2.316 8 K HA 0.394 4.706 4.320 -0.014 0.000 0.267 8 K C -0.654 175.631 176.600 -0.525 0.000 1.025 8 K CA -0.222 55.545 56.287 -0.866 0.000 0.896 8 K CB 0.938 32.438 32.500 -1.666 0.000 1.124 8 K HN 0.359 nan 8.250 nan 0.000 0.451 9 I N 3.670 124.095 120.570 -0.241 0.000 2.465 9 I HA 0.236 4.397 4.170 -0.014 0.000 0.291 9 I C -1.027 175.150 176.117 0.101 0.000 1.014 9 I CA -1.225 60.058 61.300 -0.028 0.000 1.093 9 I CB 1.669 39.626 38.000 -0.071 0.000 1.267 9 I HN 0.374 nan 8.210 nan 0.000 0.431 10 L N 8.147 129.431 121.223 0.102 0.000 2.265 10 L HA 0.545 4.876 4.340 -0.014 0.000 0.288 10 L C -0.814 176.002 176.870 -0.091 0.000 1.058 10 L CA 0.241 55.080 54.840 -0.002 0.000 0.809 10 L CB 0.568 42.642 42.059 0.026 0.000 1.179 10 L HN 0.400 nan 8.230 nan 0.000 0.429 11 I N 4.726 125.157 120.570 -0.231 0.000 2.362 11 I HA 0.360 4.522 4.170 -0.014 0.000 0.289 11 I C 0.306 176.401 176.117 -0.037 0.000 0.994 11 I CA -0.424 60.784 61.300 -0.152 0.000 1.158 11 I CB 1.827 39.676 38.000 -0.252 0.000 1.315 11 I HN 0.718 nan 8.210 nan 0.000 0.451 12 T N 1.319 115.876 114.554 0.005 0.000 2.927 12 T HA 0.591 4.932 4.350 -0.014 0.000 0.281 12 T C 0.897 175.622 174.700 0.041 0.000 0.998 12 T CA -0.014 62.095 62.100 0.015 0.000 1.019 12 T CB 1.654 70.496 68.868 -0.044 0.000 1.061 12 T HN 1.024 nan 8.240 nan 0.000 0.518 13 G N 0.308 109.133 108.800 0.041 0.000 2.198 13 G HA2 -0.158 3.793 3.960 -0.014 0.000 0.257 13 G HA3 -0.158 3.793 3.960 -0.014 0.000 0.257 13 G C -0.227 174.719 174.900 0.077 0.000 1.042 13 G CA 0.082 45.206 45.100 0.040 0.000 0.791 13 G HN 1.101 nan 8.290 nan 0.000 0.502 14 L N 0.072 121.370 121.223 0.124 0.000 2.283 14 L HA 0.741 5.073 4.340 -0.014 0.000 0.287 14 L C 0.808 177.699 176.870 0.036 0.000 1.073 14 L CA -0.422 54.489 54.840 0.118 0.000 0.822 14 L CB 0.766 42.937 42.059 0.186 0.000 1.186 14 L HN 0.107 nan 8.230 nan 0.000 0.436 15 L N 3.161 124.375 121.223 -0.016 0.000 2.840 15 L HA 0.400 4.732 4.340 -0.014 0.000 0.249 15 L C 0.466 177.250 176.870 -0.143 0.000 1.119 15 L CA 0.165 54.941 54.840 -0.106 0.000 0.930 15 L CB 0.458 42.452 42.059 -0.107 0.000 1.295 15 L HN 0.685 nan 8.230 nan 0.000 0.534 16 S N -1.058 114.579 115.700 -0.104 0.000 2.550 16 S HA 0.200 4.662 4.470 -0.014 0.000 0.270 16 S C 0.302 174.768 174.600 -0.224 0.000 1.145 16 S CA -0.565 57.546 58.200 -0.147 0.000 0.852 16 S CB 1.398 64.532 63.200 -0.110 0.000 1.119 16 S HN 0.193 nan 8.310 nan 0.000 0.465 17 N N 2.354 120.857 118.700 -0.329 0.000 2.314 17 N HA -0.128 4.603 4.740 -0.014 0.000 0.191 17 N C 0.992 176.277 175.510 -0.375 0.000 1.007 17 N CA 1.896 54.625 53.050 -0.534 0.000 0.883 17 N CB -0.049 38.234 38.487 -0.340 0.000 0.969 17 N HN 0.615 nan 8.380 nan 0.000 0.441 18 K N -0.909 119.400 120.400 -0.151 0.000 2.402 18 K HA 0.233 4.545 4.320 -0.014 0.000 0.204 18 K C -0.243 176.379 176.600 0.037 0.000 1.056 18 K CA -0.267 56.006 56.287 -0.022 0.000 1.069 18 K CB 0.805 33.290 32.500 -0.026 0.000 0.888 18 K HN -0.033 nan 8.250 nan 0.000 0.546 19 S N 1.318 117.040 115.700 0.037 0.000 2.558 19 S HA -0.007 4.455 4.470 -0.014 0.000 0.287 19 S C 1.488 176.163 174.600 0.126 0.000 1.321 19 S CA -0.040 58.205 58.200 0.074 0.000 1.048 19 S CB 0.396 63.645 63.200 0.082 0.000 0.844 19 S HN 0.165 nan 8.310 nan 0.000 0.512 20 I N 1.970 122.597 120.570 0.096 0.000 2.286 20 I HA -0.220 3.941 4.170 -0.014 0.000 0.248 20 I C 2.448 178.633 176.117 0.114 0.000 1.115 20 I CA 1.339 62.698 61.300 0.098 0.000 1.392 20 I CB -0.463 37.583 38.000 0.077 0.000 1.065 20 I HN 0.801 nan 8.210 nan 0.000 0.418 21 A N -0.138 122.753 122.820 0.119 0.000 2.024 21 A HA -0.290 4.021 4.320 -0.014 0.000 0.220 21 A C 2.223 179.907 177.584 0.167 0.000 1.164 21 A CA 1.510 53.624 52.037 0.129 0.000 0.643 21 A CB -0.911 18.173 19.000 0.141 0.000 0.806 21 A HN 0.569 nan 8.150 nan 0.000 0.451 22 Y N 0.529 120.869 120.300 0.066 0.000 2.263 22 Y HA 0.053 4.595 4.550 -0.013 0.000 0.292 22 Y C 2.378 178.323 175.900 0.074 0.000 1.130 22 Y CA 1.160 59.310 58.100 0.083 0.000 1.179 22 Y CB -0.659 37.861 38.460 0.100 0.000 0.998 22 Y HN 0.227 nan 8.280 nan 0.000 0.532 23 G N 0.723 109.576 108.800 0.089 0.000 2.421 23 G HA2 -0.239 3.712 3.960 -0.014 0.000 0.216 23 G HA3 -0.239 3.712 3.960 -0.014 0.000 0.216 23 G C 1.736 176.609 174.900 -0.046 0.000 1.171 23 G CA 1.274 46.377 45.100 0.004 0.000 0.775 23 G HN 0.468 nan 8.290 nan 0.000 0.543 24 I N 1.512 122.075 120.570 -0.012 0.000 2.091 24 I HA -0.269 3.892 4.170 -0.014 0.000 0.239 24 I C 3.367 179.416 176.117 -0.113 0.000 1.061 24 I CA 1.229 62.516 61.300 -0.022 0.000 1.317 24 I CB -0.520 37.488 38.000 0.013 0.000 1.031 24 I HN 0.265 nan 8.210 nan 0.000 0.401 25 A N 0.785 123.476 122.820 -0.215 0.000 1.859 25 A HA -0.310 4.001 4.320 -0.014 0.000 0.217 25 A C 2.348 179.599 177.584 -0.555 0.000 1.198 25 A CA 2.288 54.019 52.037 -0.509 0.000 0.629 25 A CB -0.762 17.736 19.000 -0.837 0.000 0.830 25 A HN 0.335 nan 8.150 nan 0.000 0.446 26 K N -0.811 119.326 120.400 -0.438 0.000 2.113 26 K HA -0.179 4.133 4.320 -0.014 0.000 0.208 26 K C 2.189 178.791 176.600 0.005 0.000 1.047 26 K CA 1.331 57.579 56.287 -0.066 0.000 0.928 26 K CB -0.288 32.131 32.500 -0.136 0.000 0.716 26 K HN 0.508 nan 8.250 nan 0.000 0.446 27 A N 0.548 123.342 122.820 -0.043 0.000 1.874 27 A HA -0.101 4.210 4.320 -0.014 0.000 0.214 27 A C 2.047 179.611 177.584 -0.033 0.000 1.189 27 A CA 1.221 53.253 52.037 -0.008 0.000 0.615 27 A CB -0.310 18.704 19.000 0.023 0.000 0.830 27 A HN 0.178 nan 8.150 nan 0.000 0.443 28 M N -1.403 118.170 119.600 -0.045 0.000 2.175 28 M HA -0.108 4.364 4.480 -0.014 0.000 0.264 28 M C 2.250 178.520 176.300 -0.049 0.000 1.063 28 M CA 1.482 56.745 55.300 -0.062 0.000 1.119 28 M CB -0.584 31.979 32.600 -0.062 0.000 1.377 28 M HN 0.644 nan 8.290 nan 0.000 0.415 29 H N 0.673 119.693 119.070 -0.084 0.000 2.363 29 H HA -0.082 4.465 4.556 -0.015 0.000 0.301 29 H C 2.158 177.482 175.328 -0.007 0.000 1.074 29 H CA 1.439 57.492 56.048 0.008 0.000 1.354 29 H CB -0.019 29.851 29.762 0.180 0.000 1.397 29 H HN 0.295 nan 8.280 nan 0.000 0.516 30 R N 0.606 121.136 120.500 0.050 0.000 2.120 30 R HA -0.086 4.246 4.340 -0.014 0.000 0.234 30 R C 1.103 177.302 176.300 -0.168 0.000 1.123 30 R CA 1.155 57.236 56.100 -0.033 0.000 0.975 30 R CB 0.161 30.463 30.300 0.004 0.000 0.866 30 R HN 0.275 nan 8.270 nan 0.000 0.446 31 E N -0.508 119.542 120.200 -0.250 0.000 2.445 31 E HA 0.061 4.402 4.350 -0.014 0.000 0.189 31 E C 0.574 176.981 176.600 -0.322 0.000 1.069 31 E CA 0.646 56.785 56.400 -0.435 0.000 0.871 31 E CB 0.632 29.851 29.700 -0.802 0.000 0.991 31 E HN 0.604 nan 8.360 nan 0.000 0.481 32 G N 0.960 109.611 108.800 -0.250 0.000 2.132 32 G HA2 -0.254 3.697 3.960 -0.014 0.000 0.228 32 G HA3 -0.254 3.697 3.960 -0.014 0.000 0.228 32 G C 0.382 175.178 174.900 -0.174 0.000 1.000 32 G CA 0.189 45.160 45.100 -0.214 0.000 0.693 32 G HN 0.477 nan 8.290 nan 0.000 0.515 33 A N -0.509 122.216 122.820 -0.157 0.000 2.293 33 A HA 0.767 5.079 4.320 -0.014 0.000 0.302 33 A C 0.306 177.856 177.584 -0.056 0.000 1.119 33 A CA -0.238 51.731 52.037 -0.113 0.000 0.823 33 A CB 0.725 19.664 19.000 -0.101 0.000 1.097 33 A HN 0.419 nan 8.150 nan 0.000 0.491 34 E N 0.228 120.392 120.200 -0.060 0.000 2.249 34 E HA 0.550 4.891 4.350 -0.014 0.000 0.280 34 E C -1.191 175.475 176.600 0.109 0.000 1.016 34 E CA -0.066 56.364 56.400 0.050 0.000 0.830 34 E CB 0.958 30.659 29.700 0.001 0.000 1.081 34 E HN 0.524 nan 8.360 nan 0.000 0.395 35 L N 1.851 123.225 121.223 0.251 0.000 2.388 35 L HA 0.763 5.094 4.340 -0.014 0.000 0.264 35 L C -0.771 176.168 176.870 0.114 0.000 0.998 35 L CA -0.892 54.017 54.840 0.115 0.000 0.817 35 L CB 2.047 44.057 42.059 -0.081 0.000 1.338 35 L HN 0.539 nan 8.230 nan 0.000 0.414 36 A N 2.014 124.755 122.820 -0.131 0.000 2.435 36 A HA 0.906 5.218 4.320 -0.014 0.000 0.304 36 A C -1.582 175.739 177.584 -0.437 0.000 1.064 36 A CA -0.325 51.589 52.037 -0.205 0.000 0.727 36 A CB 1.261 20.059 19.000 -0.337 0.000 1.284 36 A HN 0.481 nan 8.150 nan 0.000 0.415 37 F N 0.518 120.463 119.950 -0.008 0.000 2.556 37 F HA 0.566 5.085 4.527 -0.015 0.000 0.314 37 F C 0.728 176.523 175.800 -0.009 0.000 1.106 37 F CA -0.275 57.734 58.000 0.016 0.000 0.911 37 F CB 2.792 41.836 39.000 0.073 0.000 1.190 37 F HN 0.600 nan 8.300 nan 0.000 0.448 38 T N -0.075 114.567 114.554 0.145 0.000 2.867 38 T HA 0.658 4.999 4.350 -0.014 0.000 0.282 38 T C -0.877 173.882 174.700 0.098 0.000 1.000 38 T CA -0.568 61.534 62.100 0.003 0.000 1.042 38 T CB 1.188 70.003 68.868 -0.088 0.000 0.973 38 T HN 0.549 nan 8.240 nan 0.000 0.465 39 Y N 0.055 120.393 120.300 0.063 0.000 2.630 39 Y HA 0.849 5.390 4.550 -0.015 0.000 0.337 39 Y C -1.302 174.650 175.900 0.087 0.000 1.051 39 Y CA -1.791 56.362 58.100 0.089 0.000 1.121 39 Y CB 0.968 39.488 38.460 0.100 0.000 1.299 39 Y HN 0.480 nan 8.280 nan 0.000 0.498 40 V N 2.301 122.441 119.914 0.378 0.000 2.495 40 V HA 0.598 4.709 4.120 -0.014 0.000 0.298 40 V C 0.771 177.004 176.094 0.232 0.000 1.031 40 V CA -0.009 62.425 62.300 0.222 0.000 0.871 40 V CB 0.609 32.552 31.823 0.200 0.000 0.988 40 V HN 1.336 nan 8.190 nan 0.000 0.432 41 G N 4.584 113.438 108.800 0.090 0.000 2.672 41 G HA2 -0.297 3.654 3.960 -0.014 0.000 0.324 41 G HA3 -0.297 3.654 3.960 -0.014 0.000 0.324 41 G C 0.494 175.368 174.900 -0.043 0.000 1.286 41 G CA 0.568 45.655 45.100 -0.022 0.000 1.004 41 G HN 0.637 nan 8.290 nan 0.000 0.548 42 Q N 0.650 120.266 119.800 -0.307 0.000 2.259 42 Q HA 0.269 4.601 4.340 -0.014 0.000 0.228 42 Q C 0.668 176.485 176.000 -0.305 0.000 0.909 42 Q CA 0.357 55.982 55.803 -0.297 0.000 0.948 42 Q CB -0.188 28.364 28.738 -0.309 0.000 1.041 42 Q HN 0.509 nan 8.270 nan 0.000 0.445 43 F N -0.764 119.176 119.950 -0.016 0.000 2.668 43 F HA 0.231 4.749 4.527 -0.014 0.000 0.301 43 F C 1.726 177.361 175.800 -0.274 0.000 1.106 43 F CA -0.814 57.143 58.000 -0.071 0.000 1.289 43 F CB 0.199 39.211 39.000 0.020 0.000 1.006 43 F HN 0.031 nan 8.300 nan 0.000 0.535 44 K N 0.728 120.878 120.400 -0.417 0.000 2.020 44 K HA -0.260 4.051 4.320 -0.014 0.000 0.212 44 K C 1.690 178.032 176.600 -0.430 0.000 1.050 44 K CA 2.342 58.041 56.287 -0.980 0.000 0.929 44 K CB -0.112 31.916 32.500 -0.786 0.000 0.714 44 K HN 0.124 nan 8.250 nan 0.000 0.443 45 D N -0.323 119.949 120.400 -0.213 0.000 2.123 45 D HA -0.100 4.532 4.640 -0.014 0.000 0.200 45 D C 2.057 178.301 176.300 -0.092 0.000 0.976 45 D CA 0.968 54.891 54.000 -0.127 0.000 0.831 45 D CB 0.067 40.818 40.800 -0.082 0.000 0.974 45 D HN 0.141 nan 8.370 nan 0.000 0.469 46 R N -0.321 120.147 120.500 -0.053 0.000 2.105 46 R HA -0.090 4.241 4.340 -0.014 0.000 0.239 46 R C 1.995 178.235 176.300 -0.099 0.000 1.135 46 R CA 1.087 57.145 56.100 -0.070 0.000 0.967 46 R CB -0.086 30.170 30.300 -0.073 0.000 0.861 46 R HN 0.104 nan 8.270 nan 0.000 0.442 47 V N 0.458 120.321 119.914 -0.084 0.000 2.719 47 V HA -0.120 3.991 4.120 -0.014 0.000 0.252 47 V C 1.914 177.948 176.094 -0.099 0.000 1.065 47 V CA 1.520 63.776 62.300 -0.074 0.000 1.086 47 V CB -0.300 31.544 31.823 0.035 0.000 0.700 47 V HN 0.366 nan 8.190 nan 0.000 0.467 48 E N 0.184 120.320 120.200 -0.106 0.000 2.047 48 E HA -0.185 4.156 4.350 -0.014 0.000 0.191 48 E C 2.318 178.862 176.600 -0.092 0.000 0.987 48 E CA 0.999 57.345 56.400 -0.089 0.000 0.799 48 E CB -0.048 29.597 29.700 -0.092 0.000 0.752 48 E HN 0.429 nan 8.360 nan 0.000 0.449 49 K N 0.635 120.978 120.400 -0.095 0.000 2.103 49 K HA -0.130 4.181 4.320 -0.014 0.000 0.207 49 K C 2.216 178.747 176.600 -0.117 0.000 1.048 49 K CA 0.693 56.923 56.287 -0.096 0.000 0.930 49 K CB -0.396 32.051 32.500 -0.088 0.000 0.716 49 K HN 0.234 nan 8.250 nan 0.000 0.444 50 L N 0.891 122.037 121.223 -0.127 0.000 2.191 50 L HA -0.164 4.168 4.340 -0.014 0.000 0.212 50 L C 2.083 178.884 176.870 -0.116 0.000 1.103 50 L CA 1.166 55.926 54.840 -0.133 0.000 0.769 50 L CB -0.136 41.841 42.059 -0.137 0.000 0.908 50 L HN 0.314 nan 8.230 nan 0.000 0.438 51 C N -4.157 115.036 119.300 -0.178 0.000 3.125 51 C HA 0.526 4.978 4.460 -0.014 0.000 0.284 51 C C 2.430 177.351 174.990 -0.114 0.000 1.386 51 C CA -0.593 58.317 59.018 -0.180 0.000 1.763 51 C CB -0.678 26.571 27.740 -0.818 0.000 2.377 51 C HN 0.330 nan 8.230 nan 0.000 0.620 52 A N 2.840 125.575 122.820 -0.140 0.000 1.917 52 A HA -0.244 4.067 4.320 -0.014 0.000 0.219 52 A C 2.244 179.722 177.584 -0.176 0.000 1.182 52 A CA 2.162 54.133 52.037 -0.110 0.000 0.633 52 A CB -0.761 18.177 19.000 -0.103 0.000 0.819 52 A HN 0.884 nan 8.150 nan 0.000 0.448 53 E N -1.367 118.609 120.200 -0.373 0.000 2.515 53 E HA -0.083 4.258 4.350 -0.014 0.000 0.201 53 E C 0.586 176.739 176.600 -0.746 0.000 1.071 53 E CA 0.653 56.727 56.400 -0.542 0.000 0.880 53 E CB -0.394 28.896 29.700 -0.683 0.000 0.828 53 E HN 0.722 nan 8.360 nan 0.000 0.540 54 F N 1.132 120.972 119.950 -0.183 0.000 2.654 54 F HA 0.254 4.773 4.527 -0.014 0.000 0.303 54 F C 0.023 175.868 175.800 0.074 0.000 1.099 54 F CA -0.911 56.929 58.000 -0.267 0.000 1.270 54 F CB 0.164 39.161 39.000 -0.005 0.000 1.024 54 F HN -0.187 nan 8.300 nan 0.000 0.548 55 N N 1.402 120.213 118.700 0.184 0.000 2.666 55 N HA -0.152 4.579 4.740 -0.014 0.000 0.274 55 N C -2.683 172.991 175.510 0.273 0.000 1.043 55 N CA 0.277 53.452 53.050 0.207 0.000 0.782 55 N CB -1.124 37.490 38.487 0.212 0.000 0.912 55 N HN 0.184 nan 8.380 nan 0.000 0.556 56 P HA 0.185 nan 4.420 nan 0.000 0.275 56 P C 0.592 178.030 177.300 0.229 0.000 1.228 56 P CA -0.290 63.023 63.100 0.353 0.000 0.786 56 P CB 0.744 32.690 31.700 0.410 0.000 0.927 57 A N 1.954 124.904 122.820 0.216 0.000 2.016 57 A HA 0.415 4.727 4.320 -0.014 0.000 0.217 57 A C 0.893 178.438 177.584 -0.065 0.000 1.162 57 A CA 1.494 53.597 52.037 0.109 0.000 0.662 57 A CB -0.499 18.640 19.000 0.231 0.000 0.812 57 A HN 0.692 nan 8.150 nan 0.000 0.450 58 A N -1.695 121.089 122.820 -0.060 0.000 2.577 58 A HA 0.546 4.857 4.320 -0.014 0.000 0.297 58 A C -1.420 176.187 177.584 0.039 0.000 1.060 58 A CA -0.300 51.681 52.037 -0.093 0.000 0.697 58 A CB 0.962 19.785 19.000 -0.295 0.000 1.281 58 A HN 0.508 nan 8.150 nan 0.000 0.402 59 V N 2.942 122.905 119.914 0.082 0.000 2.340 59 V HA 0.470 4.581 4.120 -0.014 0.000 0.277 59 V C -0.605 175.636 176.094 0.245 0.000 1.017 59 V CA -0.027 62.394 62.300 0.202 0.000 0.820 59 V CB 0.570 32.516 31.823 0.205 0.000 1.028 59 V HN 0.701 nan 8.190 nan 0.000 0.436 60 L N 6.723 127.987 121.223 0.070 0.000 2.354 60 L HA 0.648 4.980 4.340 -0.014 0.000 0.269 60 L C -2.317 174.217 176.870 -0.561 0.000 1.005 60 L CA -2.051 52.713 54.840 -0.126 0.000 0.819 60 L CB 3.069 45.018 42.059 -0.183 0.000 1.311 60 L HN 0.327 nan 8.230 nan 0.000 0.423 61 P HA 0.016 nan 4.420 nan 0.000 0.271 61 P C -0.859 176.158 177.300 -0.471 0.000 1.218 61 P CA -0.266 62.267 63.100 -0.946 0.000 0.780 61 P CB 1.184 32.612 31.700 -0.453 0.000 0.901 62 C N 3.326 122.406 119.300 -0.366 0.000 3.199 62 C HA 0.152 4.604 4.460 -0.014 0.000 0.376 62 C C -0.843 174.089 174.990 -0.098 0.000 1.023 62 C CA -0.573 58.333 59.018 -0.188 0.000 1.304 62 C CB -0.608 27.024 27.740 -0.179 0.000 1.676 62 C HN 0.599 nan 8.230 nan 0.000 0.553 63 D N 3.222 123.585 120.400 -0.060 0.000 2.411 63 D HA 0.169 4.800 4.640 -0.014 0.000 0.225 63 D C 1.412 177.724 176.300 0.019 0.000 1.156 63 D CA 0.065 54.055 54.000 -0.017 0.000 0.874 63 D CB 1.583 42.373 40.800 -0.017 0.000 1.034 63 D HN 0.668 nan 8.370 nan 0.000 0.502 64 V N 2.681 122.621 119.914 0.043 0.000 3.330 64 V HA -0.115 3.996 4.120 -0.014 0.000 0.273 64 V C 1.994 178.164 176.094 0.127 0.000 1.179 64 V CA 0.680 63.034 62.300 0.091 0.000 1.174 64 V CB -0.900 30.992 31.823 0.115 0.000 0.794 64 V HN 0.536 nan 8.190 nan 0.000 0.527 65 I N 0.719 121.344 120.570 0.092 0.000 2.394 65 I HA -0.062 4.100 4.170 -0.014 0.000 0.251 65 I C 1.551 177.720 176.117 0.086 0.000 1.136 65 I CA 1.505 62.860 61.300 0.091 0.000 1.425 65 I CB 0.060 38.092 38.000 0.053 0.000 1.079 65 I HN 0.476 nan 8.210 nan 0.000 0.425 66 S N 0.446 116.187 115.700 0.068 0.000 2.498 66 S HA 0.126 4.587 4.470 -0.014 0.000 0.324 66 S C 0.704 175.347 174.600 0.072 0.000 1.071 66 S CA -0.845 57.389 58.200 0.057 0.000 1.113 66 S CB 0.703 63.921 63.200 0.029 0.000 0.976 66 S HN 0.115 nan 8.310 nan 0.000 0.462 67 D N 3.253 123.705 120.400 0.087 0.000 2.133 67 D HA -0.169 4.462 4.640 -0.014 0.000 0.195 67 D C 1.734 178.074 176.300 0.067 0.000 0.997 67 D CA 1.129 55.185 54.000 0.093 0.000 0.840 67 D CB -0.007 40.849 40.800 0.093 0.000 0.947 67 D HN 0.682 nan 8.370 nan 0.000 0.452 68 Q N 0.794 120.622 119.800 0.047 0.000 2.084 68 Q HA -0.181 4.150 4.340 -0.014 0.000 0.202 68 Q C 1.888 177.904 176.000 0.026 0.000 0.978 68 Q CA 1.198 57.021 55.803 0.033 0.000 0.844 68 Q CB -0.016 28.735 28.738 0.022 0.000 0.898 68 Q HN 0.412 nan 8.270 nan 0.000 0.426 69 E N -0.267 119.944 120.200 0.018 0.000 2.106 69 E HA -0.139 4.202 4.350 -0.014 0.000 0.192 69 E C 2.081 178.680 176.600 -0.001 0.000 0.984 69 E CA 0.926 57.321 56.400 -0.008 0.000 0.806 69 E CB -0.002 29.682 29.700 -0.027 0.000 0.750 69 E HN 0.390 nan 8.360 nan 0.000 0.458 70 I N 0.718 121.317 120.570 0.048 0.000 2.233 70 I HA -0.236 3.925 4.170 -0.014 0.000 0.243 70 I C 2.394 178.629 176.117 0.196 0.000 1.093 70 I CA 0.922 62.288 61.300 0.111 0.000 1.380 70 I CB -0.176 37.908 38.000 0.140 0.000 1.067 70 I HN -0.055 nan 8.210 nan 0.000 0.413 71 K N 0.764 121.247 120.400 0.139 0.000 2.044 71 K HA -0.243 4.068 4.320 -0.014 0.000 0.210 71 K C 1.685 178.357 176.600 0.119 0.000 1.049 71 K CA 2.037 58.404 56.287 0.132 0.000 0.927 71 K CB -0.215 32.328 32.500 0.072 0.000 0.713 71 K HN 0.269 nan 8.250 nan 0.000 0.443 72 D N 0.825 121.257 120.400 0.054 0.000 2.219 72 D HA -0.132 4.500 4.640 -0.014 0.000 0.205 72 D C 1.742 178.019 176.300 -0.038 0.000 0.970 72 D CA 0.411 54.416 54.000 0.009 0.000 0.851 72 D CB -0.088 40.702 40.800 -0.016 0.000 0.943 72 D HN 0.147 nan 8.370 nan 0.000 0.488 73 L N -0.356 120.817 121.223 -0.083 0.000 1.955 73 L HA -0.220 4.111 4.340 -0.014 0.000 0.213 73 L C 2.030 178.725 176.870 -0.290 0.000 1.072 73 L CA 1.548 56.228 54.840 -0.266 0.000 0.755 73 L CB -0.314 41.480 42.059 -0.442 0.000 0.888 73 L HN -0.031 nan 8.230 nan 0.000 0.432 74 F N -0.916 119.004 119.950 -0.050 0.000 2.234 74 F HA -0.152 4.366 4.527 -0.015 0.000 0.299 74 F C 2.393 178.174 175.800 -0.032 0.000 1.087 74 F CA 0.875 58.852 58.000 -0.038 0.000 1.340 74 F CB -0.787 38.198 39.000 -0.024 0.000 1.031 74 F HN -0.127 nan 8.300 nan 0.000 0.500 75 V N -0.119 119.874 119.914 0.132 0.000 2.332 75 V HA -0.299 3.812 4.120 -0.014 0.000 0.248 75 V C 2.355 178.460 176.094 0.018 0.000 1.055 75 V CA 2.255 64.595 62.300 0.067 0.000 1.038 75 V CB -0.413 31.436 31.823 0.044 0.000 0.651 75 V HN 0.226 nan 8.190 nan 0.000 0.450 76 E N -0.538 119.644 120.200 -0.030 0.000 2.122 76 E HA -0.089 4.252 4.350 -0.014 0.000 0.190 76 E C 1.828 178.358 176.600 -0.117 0.000 0.977 76 E CA 0.460 56.818 56.400 -0.070 0.000 0.820 76 E CB -0.229 29.416 29.700 -0.092 0.000 0.770 76 E HN 0.363 nan 8.360 nan 0.000 0.462 77 L N -0.081 121.049 121.223 -0.156 0.000 2.131 77 L HA 0.052 4.383 4.340 -0.014 0.000 0.210 77 L C 2.032 178.851 176.870 -0.085 0.000 1.092 77 L CA 2.117 56.821 54.840 -0.227 0.000 0.759 77 L CB -0.938 40.965 42.059 -0.260 0.000 0.903 77 L HN 0.255 nan 8.230 nan 0.000 0.435 78 G N -1.156 107.662 108.800 0.030 0.000 2.471 78 G HA2 -0.213 3.738 3.960 -0.014 0.000 0.219 78 G HA3 -0.213 3.738 3.960 -0.014 0.000 0.219 78 G C 1.605 176.535 174.900 0.051 0.000 1.125 78 G CA 0.441 45.591 45.100 0.084 0.000 0.775 78 G HN 0.403 nan 8.290 nan 0.000 0.548 79 K N 0.196 120.597 120.400 0.001 0.000 2.217 79 K HA 0.003 4.315 4.320 -0.014 0.000 0.202 79 K C 2.410 179.006 176.600 -0.008 0.000 1.051 79 K CA 1.309 57.594 56.287 -0.003 0.000 0.952 79 K CB 0.035 32.523 32.500 -0.020 0.000 0.736 79 K HN 0.436 nan 8.250 nan 0.000 0.453 80 V N -3.010 116.864 119.914 -0.067 0.000 3.125 80 V HA 0.146 4.257 4.120 -0.014 0.000 0.249 80 V C 0.363 176.528 176.094 0.119 0.000 1.113 80 V CA -0.218 62.030 62.300 -0.087 0.000 1.106 80 V CB -0.197 31.441 31.823 -0.309 0.000 0.768 80 V HN 0.120 nan 8.190 nan 0.000 0.468 81 W N 2.218 123.527 121.300 0.015 0.000 2.819 81 W HA 0.529 5.181 4.660 -0.013 0.000 0.337 81 W C 0.073 176.603 176.519 0.018 0.000 1.077 81 W CA -1.215 56.139 57.345 0.015 0.000 1.226 81 W CB 1.542 31.010 29.460 0.013 0.000 1.419 81 W HN 0.296 nan 8.180 nan 0.000 0.502 82 D N 0.114 120.648 120.400 0.224 0.000 2.340 82 D HA 0.339 4.970 4.640 -0.014 0.000 0.220 82 D C 0.775 177.132 176.300 0.095 0.000 1.039 82 D CA 0.359 54.433 54.000 0.122 0.000 0.866 82 D CB 0.517 41.360 40.800 0.071 0.000 0.913 82 D HN 0.373 nan 8.370 nan 0.000 0.523 83 G N -0.767 108.102 108.800 0.116 0.000 2.519 83 G HA2 0.431 4.382 3.960 -0.014 0.000 0.292 83 G HA3 0.431 4.382 3.960 -0.014 0.000 0.292 83 G C -2.380 172.560 174.900 0.067 0.000 1.507 83 G CA -1.018 44.125 45.100 0.072 0.000 0.806 83 G HN 0.149 nan 8.290 nan 0.000 0.523 84 L N 0.648 121.914 121.223 0.072 0.000 2.341 84 L HA 0.655 4.987 4.340 -0.014 0.000 0.278 84 L C 0.273 177.131 176.870 -0.019 0.000 1.005 84 L CA -0.575 54.314 54.840 0.083 0.000 0.818 84 L CB 1.636 43.823 42.059 0.214 0.000 1.259 84 L HN 0.610 nan 8.230 nan 0.000 0.418 85 D N 2.962 123.306 120.400 -0.092 0.000 2.290 85 D HA 0.289 4.920 4.640 -0.014 0.000 0.224 85 D C -0.084 176.190 176.300 -0.043 0.000 0.967 85 D CA 1.055 55.001 54.000 -0.090 0.000 0.893 85 D CB 0.685 41.396 40.800 -0.148 0.000 1.037 85 D HN 0.576 nan 8.370 nan 0.000 0.477 86 A N 0.006 122.812 122.820 -0.023 0.000 2.556 86 A HA 0.667 4.978 4.320 -0.014 0.000 0.294 86 A C -1.213 176.400 177.584 0.049 0.000 1.091 86 A CA -0.535 51.508 52.037 0.009 0.000 0.704 86 A CB 1.490 20.489 19.000 -0.002 0.000 1.300 86 A HN 0.032 nan 8.150 nan 0.000 0.406 87 I N 0.888 121.487 120.570 0.050 0.000 2.441 87 I HA 0.453 4.614 4.170 -0.014 0.000 0.295 87 I C -0.760 175.405 176.117 0.081 0.000 0.994 87 I CA -0.904 60.436 61.300 0.067 0.000 1.144 87 I CB 2.051 40.087 38.000 0.061 0.000 1.314 87 I HN 0.292 nan 8.210 nan 0.000 0.445 88 V N 5.536 125.498 119.914 0.079 0.000 2.347 88 V HA 0.193 4.305 4.120 -0.014 0.000 0.280 88 V C -0.069 176.120 176.094 0.158 0.000 1.021 88 V CA -0.522 61.847 62.300 0.114 0.000 0.847 88 V CB 1.071 32.927 31.823 0.054 0.000 0.990 88 V HN 0.608 nan 8.190 nan 0.000 0.444 89 H N 4.466 123.641 119.070 0.175 0.000 2.746 89 H HA 0.314 4.860 4.556 -0.015 0.000 0.269 89 H C -0.054 175.372 175.328 0.164 0.000 1.248 89 H CA 0.033 56.207 56.048 0.210 0.000 1.258 89 H CB 1.134 31.160 29.762 0.440 0.000 1.441 89 H HN 0.591 nan 8.280 nan 0.000 0.508 90 S N 7.054 122.699 115.700 -0.093 0.000 2.222 90 S HA 0.387 4.848 4.470 -0.014 0.000 0.173 90 S C -0.501 174.026 174.600 -0.122 0.000 1.466 90 S CA -0.663 57.518 58.200 -0.031 0.000 1.184 90 S CB -0.916 62.309 63.200 0.042 0.000 1.168 90 S HN 0.553 nan 8.310 nan 0.000 0.475 91 I N 2.752 123.166 120.570 -0.260 0.000 2.466 91 I HA 0.718 4.879 4.170 -0.014 0.000 0.289 91 I C -0.317 175.842 176.117 0.071 0.000 1.026 91 I CA -0.641 60.577 61.300 -0.137 0.000 1.078 91 I CB 2.003 39.849 38.000 -0.257 0.000 1.249 91 I HN 0.513 nan 8.210 nan 0.000 0.429 92 A N 6.200 129.087 122.820 0.112 0.000 2.437 92 A HA 0.839 5.150 4.320 -0.014 0.000 0.293 92 A C -1.664 176.053 177.584 0.221 0.000 1.038 92 A CA -0.376 51.748 52.037 0.146 0.000 0.708 92 A CB 1.326 20.393 19.000 0.111 0.000 1.251 92 A HN 0.577 nan 8.150 nan 0.000 0.409 93 F N 1.774 121.739 119.950 0.024 0.000 2.615 93 F HA 0.741 5.259 4.527 -0.015 0.000 0.312 93 F C -0.566 175.232 175.800 -0.004 0.000 1.119 93 F CA -0.023 57.987 58.000 0.017 0.000 0.979 93 F CB 1.886 40.907 39.000 0.036 0.000 1.266 93 F HN 1.057 nan 8.300 nan 0.000 0.444 94 A N 5.716 127.904 122.820 -1.053 0.000 2.422 94 A HA 0.817 5.128 4.320 -0.014 0.000 0.302 94 A C -3.058 173.730 177.584 -1.326 0.000 1.041 94 A CA -1.917 49.576 52.037 -0.906 0.000 0.708 94 A CB 1.400 20.132 19.000 -0.447 0.000 1.257 94 A HN 0.440 nan 8.150 nan 0.000 0.414 95 P HA 0.100 nan 4.420 nan 0.000 0.265 95 P C 0.662 177.839 177.300 -0.205 0.000 1.187 95 P CA 0.018 62.927 63.100 -0.319 0.000 0.766 95 P CB 0.499 32.180 31.700 -0.032 0.000 0.820 96 R N 2.301 122.760 120.500 -0.067 0.000 2.105 96 R HA -0.175 4.157 4.340 -0.014 0.000 0.239 96 R C 1.540 177.827 176.300 -0.021 0.000 1.135 96 R CA 1.921 58.002 56.100 -0.033 0.000 0.967 96 R CB -0.667 29.651 30.300 0.030 0.000 0.861 96 R HN 0.632 nan 8.270 nan 0.000 0.442 97 D N 0.407 120.805 120.400 -0.004 0.000 2.309 97 D HA -0.175 4.456 4.640 -0.014 0.000 0.212 97 D C 1.509 177.809 176.300 -0.000 0.000 0.968 97 D CA 1.001 55.004 54.000 0.004 0.000 0.882 97 D CB -0.107 40.701 40.800 0.014 0.000 0.918 97 D HN 0.142 nan 8.370 nan 0.000 0.503 98 Q N 0.047 119.836 119.800 -0.018 0.000 2.096 98 Q HA 0.108 4.439 4.340 -0.014 0.000 0.197 98 Q C 2.335 178.346 176.000 0.020 0.000 0.964 98 Q CA 0.565 56.368 55.803 0.000 0.000 0.838 98 Q CB -0.118 28.605 28.738 -0.025 0.000 0.906 98 Q HN 0.436 nan 8.270 nan 0.000 0.444 99 L N 1.689 122.901 121.223 -0.017 0.000 2.599 99 L HA 0.044 4.376 4.340 -0.014 0.000 0.230 99 L C 0.718 177.609 176.870 0.036 0.000 1.141 99 L CA 0.230 55.068 54.840 -0.004 0.000 0.877 99 L CB -0.028 42.004 42.059 -0.045 0.000 1.009 99 L HN 0.187 nan 8.230 nan 0.000 0.447 100 E N 0.255 120.479 120.200 0.039 0.000 2.675 100 E HA 0.554 4.896 4.350 -0.014 0.000 0.236 100 E C -0.178 176.452 176.600 0.050 0.000 1.059 100 E CA -0.213 56.214 56.400 0.045 0.000 0.775 100 E CB 1.094 30.814 29.700 0.034 0.000 1.356 100 E HN 0.100 nan 8.360 nan 0.000 0.403 101 G N 2.484 111.325 108.800 0.069 0.000 2.320 101 G HA2 -0.144 3.807 3.960 -0.014 0.000 0.274 101 G HA3 -0.144 3.807 3.960 -0.014 0.000 0.274 101 G C -1.223 173.735 174.900 0.096 0.000 1.324 101 G CA -0.887 44.253 45.100 0.068 0.000 0.957 101 G HN 0.410 nan 8.290 nan 0.000 0.481 102 N N 0.513 119.264 118.700 0.084 0.000 2.411 102 N HA 0.061 4.792 4.740 -0.014 0.000 0.265 102 N C 1.371 176.962 175.510 0.136 0.000 1.266 102 N CA 0.299 53.414 53.050 0.108 0.000 0.889 102 N CB 0.313 38.842 38.487 0.070 0.000 1.069 102 N HN 0.572 nan 8.380 nan 0.000 0.476 103 F N 5.850 125.826 119.950 0.043 0.000 2.063 103 F HA -0.228 4.291 4.527 -0.013 0.000 0.298 103 F C 1.921 177.748 175.800 0.046 0.000 1.109 103 F CA 1.390 59.420 58.000 0.049 0.000 1.212 103 F CB -0.035 39.002 39.000 0.062 0.000 0.973 103 F HN 0.545 nan 8.300 nan 0.000 0.480 104 I N 0.411 120.898 120.570 -0.138 0.000 2.614 104 I HA -0.218 3.944 4.170 -0.014 0.000 0.258 104 I C 1.918 177.930 176.117 -0.174 0.000 1.189 104 I CA 1.198 62.347 61.300 -0.252 0.000 1.462 104 I CB -1.400 36.559 38.000 -0.068 0.000 1.092 104 I HN 0.228 nan 8.210 nan 0.000 0.442 105 D N 0.174 120.521 120.400 -0.089 0.000 2.091 105 D HA -0.103 4.528 4.640 -0.014 0.000 0.199 105 D C 2.330 178.585 176.300 -0.075 0.000 0.980 105 D CA 1.178 55.144 54.000 -0.057 0.000 0.831 105 D CB 0.098 40.891 40.800 -0.011 0.000 0.987 105 D HN 0.270 nan 8.370 nan 0.000 0.460 106 C N 0.380 119.634 119.300 -0.076 0.000 2.500 106 C HA 0.077 4.528 4.460 -0.014 0.000 0.279 106 C C 1.515 176.449 174.990 -0.093 0.000 1.288 106 C CA -0.572 58.413 59.018 -0.054 0.000 1.710 106 C CB -0.115 27.627 27.740 0.004 0.000 2.052 106 C HN 0.050 nan 8.230 nan 0.000 0.488 107 V N 2.928 122.712 119.914 -0.217 0.000 2.720 107 V HA 0.287 4.399 4.120 -0.014 0.000 0.307 107 V C 0.436 176.465 176.094 -0.108 0.000 1.071 107 V CA 1.385 63.560 62.300 -0.208 0.000 1.199 107 V CB 0.556 32.047 31.823 -0.554 0.000 0.900 107 V HN 0.717 nan 8.190 nan 0.000 0.494 108 T N 3.554 118.099 114.554 -0.015 0.000 2.901 108 T HA 0.439 4.780 4.350 -0.014 0.000 0.293 108 T C 0.817 175.543 174.700 0.043 0.000 1.084 108 T CA -0.465 61.632 62.100 -0.005 0.000 1.008 108 T CB 1.573 70.447 68.868 0.009 0.000 1.170 108 T HN 0.639 nan 8.240 nan 0.000 0.509 109 R N 0.297 120.799 120.500 0.004 0.000 2.080 109 R HA -0.120 4.211 4.340 -0.014 0.000 0.236 109 R C 2.155 178.510 176.300 0.091 0.000 1.137 109 R CA 1.960 58.066 56.100 0.011 0.000 0.943 109 R CB -0.266 30.018 30.300 -0.026 0.000 0.846 109 R HN 0.842 nan 8.270 nan 0.000 0.431 110 E N -1.137 119.107 120.200 0.072 0.000 2.051 110 E HA -0.150 4.192 4.350 -0.014 0.000 0.192 110 E C 1.857 178.528 176.600 0.119 0.000 0.991 110 E CA 1.264 57.716 56.400 0.087 0.000 0.799 110 E CB -0.203 29.536 29.700 0.064 0.000 0.748 110 E HN 0.574 nan 8.360 nan 0.000 0.449 111 G N 0.596 109.465 108.800 0.115 0.000 2.421 111 G HA2 -0.282 3.669 3.960 -0.014 0.000 0.216 111 G HA3 -0.282 3.669 3.960 -0.014 0.000 0.216 111 G C 1.390 176.387 174.900 0.162 0.000 1.171 111 G CA 0.487 45.651 45.100 0.108 0.000 0.775 111 G HN 0.240 nan 8.290 nan 0.000 0.543 112 F N 1.501 121.488 119.950 0.061 0.000 2.126 112 F HA -0.086 4.432 4.527 -0.014 0.000 0.299 112 F C 2.985 178.846 175.800 0.102 0.000 1.096 112 F CA 1.761 59.819 58.000 0.097 0.000 1.255 112 F CB -0.243 38.761 39.000 0.007 0.000 0.997 112 F HN 0.198 nan 8.300 nan 0.000 0.479 113 S N 0.336 116.200 115.700 0.272 0.000 2.343 113 S HA -0.184 4.278 4.470 -0.014 0.000 0.219 113 S C 2.094 176.785 174.600 0.152 0.000 1.033 113 S CA 1.759 60.064 58.200 0.174 0.000 1.014 113 S CB -0.566 62.709 63.200 0.125 0.000 0.915 113 S HN 0.361 nan 8.310 nan 0.000 0.435 114 I N 1.780 122.438 120.570 0.147 0.000 2.118 114 I HA -0.251 3.911 4.170 -0.014 0.000 0.241 114 I C 2.729 178.945 176.117 0.165 0.000 1.070 114 I CA 1.367 62.765 61.300 0.163 0.000 1.327 114 I CB -0.537 37.577 38.000 0.189 0.000 1.034 114 I HN 0.366 nan 8.210 nan 0.000 0.405 115 A N -0.003 122.878 122.820 0.103 0.000 1.908 115 A HA -0.292 4.019 4.320 -0.014 0.000 0.218 115 A C 2.106 179.692 177.584 0.003 0.000 1.181 115 A CA 2.152 54.195 52.037 0.010 0.000 0.627 115 A CB -1.086 17.851 19.000 -0.105 0.000 0.818 115 A HN 0.469 nan 8.150 nan 0.000 0.445 116 H N -1.051 117.976 119.070 -0.072 0.000 2.389 116 H HA -0.057 4.491 4.556 -0.014 0.000 0.299 116 H C 1.924 177.303 175.328 0.084 0.000 1.081 116 H CA 1.608 57.631 56.048 -0.042 0.000 1.345 116 H CB -0.261 29.439 29.762 -0.103 0.000 1.393 116 H HN 0.667 nan 8.280 nan 0.000 0.520 117 D N -0.069 120.464 120.400 0.221 0.000 2.092 117 D HA -0.127 4.505 4.640 -0.014 0.000 0.193 117 D C 1.931 178.392 176.300 0.269 0.000 0.994 117 D CA 1.439 55.575 54.000 0.225 0.000 0.828 117 D CB -0.028 40.867 40.800 0.159 0.000 0.963 117 D HN 0.306 nan 8.370 nan 0.000 0.450 118 I N -0.402 120.304 120.570 0.227 0.000 2.400 118 I HA -0.122 4.039 4.170 -0.014 0.000 0.248 118 I C 2.150 178.415 176.117 0.246 0.000 1.109 118 I CA 0.541 61.981 61.300 0.234 0.000 1.425 118 I CB -0.101 38.047 38.000 0.247 0.000 1.094 118 I HN -0.002 nan 8.210 nan 0.000 0.425 119 S N 0.557 116.367 115.700 0.184 0.000 2.406 119 S HA 0.093 4.554 4.470 -0.014 0.000 0.224 119 S C 1.942 176.626 174.600 0.140 0.000 1.030 119 S CA 1.094 59.389 58.200 0.159 0.000 0.958 119 S CB 0.117 63.330 63.200 0.022 0.000 0.811 119 S HN 0.493 nan 8.310 nan 0.000 0.489 120 A N 0.157 123.032 122.820 0.091 0.000 2.010 120 A HA 0.278 4.590 4.320 -0.014 0.000 0.210 120 A C 1.822 179.485 177.584 0.132 0.000 1.479 120 A CA 0.289 52.358 52.037 0.053 0.000 0.748 120 A CB -1.149 17.865 19.000 0.023 0.000 1.125 120 A HN 0.398 nan 8.150 nan 0.000 0.522 121 Y N 2.516 122.874 120.300 0.098 0.000 2.097 121 Y HA -0.283 4.259 4.550 -0.014 0.000 0.282 121 Y C 2.827 178.807 175.900 0.133 0.000 1.152 121 Y CA 2.392 60.558 58.100 0.110 0.000 1.136 121 Y CB -0.536 37.986 38.460 0.105 0.000 0.975 121 Y HN 0.407 nan 8.280 nan 0.000 0.498 122 S N -0.248 115.530 115.700 0.129 0.000 2.441 122 S HA -0.331 4.130 4.470 -0.014 0.000 0.242 122 S C 1.961 176.593 174.600 0.054 0.000 1.018 122 S CA 1.406 59.662 58.200 0.093 0.000 0.988 122 S CB -1.625 61.752 63.200 0.295 0.000 0.778 122 S HN 0.560 nan 8.310 nan 0.000 0.498 123 F N 2.877 122.696 119.950 -0.217 0.000 2.051 123 F HA 0.039 4.557 4.527 -0.015 0.000 0.296 123 F C 2.676 178.338 175.800 -0.229 0.000 1.122 123 F CA 1.262 59.061 58.000 -0.335 0.000 1.201 123 F CB -1.077 37.592 39.000 -0.552 0.000 0.978 123 F HN 0.282 nan 8.300 nan 0.000 0.472 124 A N 0.497 123.243 122.820 -0.124 0.000 1.917 124 A HA -0.216 4.095 4.320 -0.014 0.000 0.219 124 A C 2.389 179.739 177.584 -0.390 0.000 1.182 124 A CA 2.271 54.161 52.037 -0.245 0.000 0.633 124 A CB -1.708 17.171 19.000 -0.202 0.000 0.819 124 A HN 0.575 nan 8.150 nan 0.000 0.448 125 A N -0.484 121.983 122.820 -0.589 0.000 1.908 125 A HA -0.091 4.220 4.320 -0.014 0.000 0.218 125 A C 2.204 179.668 177.584 -0.200 0.000 1.181 125 A CA 1.616 53.424 52.037 -0.382 0.000 0.627 125 A CB -0.578 18.235 19.000 -0.311 0.000 0.818 125 A HN 0.499 nan 8.150 nan 0.000 0.445 126 L N -1.091 120.025 121.223 -0.179 0.000 2.056 126 L HA -0.170 4.161 4.340 -0.014 0.000 0.207 126 L C 3.152 179.852 176.870 -0.282 0.000 1.078 126 L CA 0.985 55.765 54.840 -0.100 0.000 0.749 126 L CB -0.652 41.397 42.059 -0.018 0.000 0.901 126 L HN 0.466 nan 8.230 nan 0.000 0.433 127 A N 0.243 122.838 122.820 -0.376 0.000 1.883 127 A HA -0.285 4.026 4.320 -0.014 0.000 0.217 127 A C 2.408 179.819 177.584 -0.289 0.000 1.186 127 A CA 2.159 53.989 52.037 -0.345 0.000 0.624 127 A CB -0.521 18.287 19.000 -0.319 0.000 0.822 127 A HN 0.323 nan 8.150 nan 0.000 0.444 128 K N -0.761 119.491 120.400 -0.246 0.000 2.026 128 K HA -0.183 4.128 4.320 -0.014 0.000 0.208 128 K C 1.759 178.216 176.600 -0.238 0.000 1.048 128 K CA 1.643 57.816 56.287 -0.189 0.000 0.929 128 K CB -0.126 32.298 32.500 -0.126 0.000 0.713 128 K HN 0.413 nan 8.250 nan 0.000 0.439 129 E N -0.567 119.441 120.200 -0.320 0.000 2.158 129 E HA -0.054 4.287 4.350 -0.014 0.000 0.191 129 E C 1.958 178.036 176.600 -0.870 0.000 0.982 129 E CA 1.010 57.150 56.400 -0.433 0.000 0.823 129 E CB -0.097 29.444 29.700 -0.264 0.000 0.766 129 E HN 0.531 nan 8.360 nan 0.000 0.468 130 G N 1.230 109.343 108.800 -1.144 0.000 2.430 130 G HA2 -0.238 3.713 3.960 -0.014 0.000 0.216 130 G HA3 -0.238 3.713 3.960 -0.014 0.000 0.216 130 G C 1.632 176.249 174.900 -0.472 0.000 1.146 130 G CA 0.363 44.748 45.100 -1.192 0.000 0.793 130 G HN 0.163 nan 8.290 nan 0.000 0.537 131 R N 1.070 121.367 120.500 -0.338 0.000 2.134 131 R HA -0.229 4.102 4.340 -0.014 0.000 0.248 131 R C 2.832 179.053 176.300 -0.132 0.000 1.143 131 R CA 2.304 58.291 56.100 -0.189 0.000 0.957 131 R CB -0.384 29.826 30.300 -0.151 0.000 0.867 131 R HN 0.485 nan 8.270 nan 0.000 0.441 132 S N 0.192 115.813 115.700 -0.132 0.000 2.447 132 S HA -0.140 4.321 4.470 -0.014 0.000 0.233 132 S C 1.886 176.461 174.600 -0.041 0.000 1.006 132 S CA 1.263 59.419 58.200 -0.073 0.000 0.957 132 S CB -0.248 62.917 63.200 -0.058 0.000 0.773 132 S HN 0.564 nan 8.310 nan 0.000 0.507 133 M N -1.385 118.192 119.600 -0.039 0.000 2.428 133 M HA 0.452 4.923 4.480 -0.014 0.000 0.239 133 M C 1.348 177.655 176.300 0.012 0.000 1.121 133 M CA 0.373 55.685 55.300 0.020 0.000 1.019 133 M CB -0.457 32.202 32.600 0.098 0.000 1.485 133 M HN 0.171 nan 8.290 nan 0.000 0.484 134 M N 0.297 119.882 119.600 -0.025 0.000 2.333 134 M HA 0.271 4.743 4.480 -0.014 0.000 0.257 134 M C -0.191 176.089 176.300 -0.034 0.000 1.078 134 M CA 0.069 55.352 55.300 -0.029 0.000 1.005 134 M CB 0.630 33.203 32.600 -0.045 0.000 1.444 134 M HN 0.101 nan 8.290 nan 0.000 0.496 135 K N 2.820 123.201 120.400 -0.032 0.000 2.412 135 K HA 0.053 4.364 4.320 -0.014 0.000 0.284 135 K C -0.242 176.342 176.600 -0.026 0.000 1.046 135 K CA 0.173 56.442 56.287 -0.030 0.000 0.999 135 K CB 0.039 32.523 32.500 -0.027 0.000 0.941 135 K HN 0.291 nan 8.250 nan 0.000 0.474 136 N N 2.877 121.560 118.700 -0.028 0.000 2.648 136 N HA -0.204 4.527 4.740 -0.014 0.000 0.265 136 N C -0.595 174.898 175.510 -0.030 0.000 1.100 136 N CA 0.958 53.992 53.050 -0.027 0.000 0.715 136 N CB -0.597 37.877 38.487 -0.022 0.000 0.881 136 N HN 0.715 nan 8.380 nan 0.000 0.548 137 R N -1.014 119.465 120.500 -0.035 0.000 2.470 137 R HA 0.173 4.504 4.340 -0.014 0.000 0.312 137 R C -0.226 176.046 176.300 -0.047 0.000 0.760 137 R CA -0.352 55.723 56.100 -0.041 0.000 0.970 137 R CB -1.136 29.137 30.300 -0.045 0.000 1.480 137 R HN 0.209 nan 8.270 nan 0.000 0.586 138 N N 0.490 119.163 118.700 -0.044 0.000 2.727 138 N HA -0.241 4.491 4.740 -0.014 0.000 0.249 138 N C -0.115 175.364 175.510 -0.053 0.000 1.048 138 N CA 0.472 53.492 53.050 -0.050 0.000 0.714 138 N CB -0.523 37.930 38.487 -0.056 0.000 0.959 138 N HN 0.642 nan 8.380 nan 0.000 0.544 139 A N 0.359 123.151 122.820 -0.046 0.000 2.296 139 A HA 0.691 5.003 4.320 -0.014 0.000 0.264 139 A C 0.440 178.002 177.584 -0.037 0.000 1.097 139 A CA 0.203 52.214 52.037 -0.043 0.000 0.811 139 A CB 0.737 19.714 19.000 -0.038 0.000 1.072 139 A HN 0.234 nan 8.150 nan 0.000 0.495 140 S N -0.233 115.451 115.700 -0.027 0.000 2.546 140 S HA 0.688 5.149 4.470 -0.014 0.000 0.274 140 S C -0.821 173.787 174.600 0.013 0.000 1.121 140 S CA -0.533 57.660 58.200 -0.011 0.000 0.887 140 S CB 1.460 64.647 63.200 -0.021 0.000 1.094 140 S HN 0.626 nan 8.310 nan 0.000 0.474 141 M N 2.371 122.003 119.600 0.053 0.000 2.327 141 M HA 0.558 5.029 4.480 -0.014 0.000 0.298 141 M C -1.634 174.800 176.300 0.223 0.000 1.065 141 M CA -0.673 54.694 55.300 0.112 0.000 0.916 141 M CB 2.204 34.841 32.600 0.061 0.000 1.630 141 M HN 0.405 nan 8.290 nan 0.000 0.442 142 V N 2.155 122.224 119.914 0.259 0.000 2.577 142 V HA 0.777 4.889 4.120 -0.014 0.000 0.303 142 V C -0.496 175.786 176.094 0.313 0.000 1.042 142 V CA -0.728 61.707 62.300 0.225 0.000 0.872 142 V CB 1.800 33.700 31.823 0.128 0.000 0.998 142 V HN 0.952 nan 8.190 nan 0.000 0.423 143 A N 4.786 127.713 122.820 0.178 0.000 2.320 143 A HA 0.930 5.241 4.320 -0.014 0.000 0.334 143 A C -0.981 176.656 177.584 0.088 0.000 1.147 143 A CA -0.597 51.523 52.037 0.139 0.000 0.820 143 A CB 1.119 19.925 19.000 -0.322 0.000 1.218 143 A HN 0.750 nan 8.150 nan 0.000 0.482 144 L N 1.054 122.372 121.223 0.158 0.000 2.312 144 L HA 0.632 4.963 4.340 -0.014 0.000 0.281 144 L C 0.711 177.640 176.870 0.098 0.000 1.070 144 L CA 0.482 55.389 54.840 0.111 0.000 0.805 144 L CB 1.836 43.966 42.059 0.119 0.000 1.174 144 L HN 0.904 nan 8.230 nan 0.000 0.434 145 T N 1.915 116.517 114.554 0.079 0.000 2.778 145 T HA 0.594 4.935 4.350 -0.014 0.000 0.293 145 T C -1.970 172.843 174.700 0.188 0.000 1.144 145 T CA -0.402 61.758 62.100 0.101 0.000 1.010 145 T CB 1.133 70.008 68.868 0.011 0.000 1.325 145 T HN 0.368 nan 8.240 nan 0.000 0.515 146 Y N 1.127 121.453 120.300 0.043 0.000 2.513 146 Y HA 0.508 5.050 4.550 -0.015 0.000 0.340 146 Y C 0.546 176.467 175.900 0.035 0.000 1.055 146 Y CA -1.097 57.014 58.100 0.019 0.000 1.020 146 Y CB 1.283 39.722 38.460 -0.034 0.000 1.301 146 Y HN 0.670 nan 8.280 nan 0.000 0.453 147 I N 3.312 123.447 120.570 -0.725 0.000 2.657 147 I HA -0.172 3.989 4.170 -0.014 0.000 0.261 147 I C 1.844 177.730 176.117 -0.385 0.000 1.212 147 I CA 2.044 63.083 61.300 -0.435 0.000 1.453 147 I CB -0.242 37.580 38.000 -0.296 0.000 1.092 147 I HN 1.039 nan 8.210 nan 0.000 0.452 148 G N 0.336 108.795 108.800 -0.569 0.000 2.499 148 G HA2 -0.319 3.632 3.960 -0.014 0.000 0.221 148 G HA3 -0.319 3.632 3.960 -0.014 0.000 0.221 148 G C 1.697 176.684 174.900 0.145 0.000 1.109 148 G CA 0.807 45.895 45.100 -0.020 0.000 0.749 148 G HN 0.568 nan 8.290 nan 0.000 0.568 149 A N 0.931 123.813 122.820 0.103 0.000 1.855 149 A HA 0.001 4.313 4.320 -0.014 0.000 0.215 149 A C 2.158 179.756 177.584 0.024 0.000 1.191 149 A CA 1.835 53.912 52.037 0.066 0.000 0.613 149 A CB -0.364 18.665 19.000 0.048 0.000 0.829 149 A HN 0.431 nan 8.150 nan 0.000 0.442 150 E N -1.097 119.105 120.200 0.003 0.000 2.150 150 E HA -0.040 4.301 4.350 -0.014 0.000 0.193 150 E C -0.011 176.584 176.600 -0.008 0.000 0.985 150 E CA 0.867 57.269 56.400 0.003 0.000 0.814 150 E CB 0.068 29.775 29.700 0.012 0.000 0.752 150 E HN 0.322 nan 8.360 nan 0.000 0.466 151 K N -0.859 119.531 120.400 -0.017 0.000 2.527 151 K HA 0.467 4.779 4.320 -0.014 0.000 0.260 151 K C -1.499 175.100 176.600 -0.002 0.000 0.937 151 K CA -0.411 55.865 56.287 -0.018 0.000 0.826 151 K CB 2.117 34.596 32.500 -0.035 0.000 1.359 151 K HN 0.014 nan 8.250 nan 0.000 0.434 152 A N 3.482 126.300 122.820 -0.004 0.000 2.401 152 A HA 0.641 4.952 4.320 -0.014 0.000 0.259 152 A C -0.606 176.998 177.584 0.032 0.000 1.103 152 A CA 0.046 52.083 52.037 0.000 0.000 0.789 152 A CB -0.028 18.955 19.000 -0.027 0.000 1.035 152 A HN 0.646 nan 8.150 nan 0.000 0.491 153 M N 2.957 122.598 119.600 0.070 0.000 2.518 153 M HA 0.382 4.853 4.480 -0.014 0.000 0.300 153 M C -2.419 173.947 176.300 0.111 0.000 1.175 153 M CA -1.904 53.454 55.300 0.096 0.000 0.890 153 M CB 2.011 34.688 32.600 0.129 0.000 1.710 153 M HN 0.430 nan 8.290 nan 0.000 0.453 154 P HA 0.027 nan 4.420 nan 0.000 0.266 154 P C 0.244 177.626 177.300 0.137 0.000 1.186 154 P CA 0.627 63.790 63.100 0.104 0.000 0.767 154 P CB 0.549 32.299 31.700 0.083 0.000 0.820 155 S N -0.315 115.464 115.700 0.132 0.000 2.309 155 S HA -0.330 4.131 4.470 -0.014 0.000 0.224 155 S C 1.250 175.957 174.600 0.178 0.000 1.262 155 S CA 1.886 60.169 58.200 0.138 0.000 1.753 155 S CB -2.053 61.215 63.200 0.112 0.000 2.374 155 S HN 0.666 nan 8.310 nan 0.000 0.639 156 Y N 2.728 123.061 120.300 0.054 0.000 2.274 156 Y HA -0.138 4.404 4.550 -0.014 0.000 0.290 156 Y C 1.200 177.122 175.900 0.037 0.000 1.145 156 Y CA 1.602 59.731 58.100 0.048 0.000 1.203 156 Y CB -0.637 37.882 38.460 0.097 0.000 0.984 156 Y HN 0.586 nan 8.280 nan 0.000 0.533 157 N N -1.538 117.200 118.700 0.062 0.000 1.099 157 N HA -0.421 4.310 4.740 -0.014 0.000 0.125 157 N C 1.206 176.672 175.510 -0.072 0.000 0.649 157 N CA 2.097 55.170 53.050 0.039 0.000 0.865 157 N CB -1.185 37.462 38.487 0.267 0.000 1.240 157 N HN 0.180 nan 8.380 nan 0.000 0.580 158 T N -0.090 114.539 114.554 0.124 0.000 2.737 158 T HA -0.214 4.127 4.350 -0.014 0.000 0.269 158 T C 1.753 176.342 174.700 -0.185 0.000 1.040 158 T CA 2.040 64.204 62.100 0.107 0.000 1.142 158 T CB -0.267 68.687 68.868 0.143 0.000 0.861 158 T HN 0.281 nan 8.240 nan 0.000 0.456 159 M N 1.749 121.128 119.600 -0.367 0.000 2.144 159 M HA 0.011 4.483 4.480 -0.014 0.000 0.260 159 M C 2.331 178.304 176.300 -0.545 0.000 1.067 159 M CA 1.466 56.406 55.300 -0.600 0.000 1.095 159 M CB -1.133 30.841 32.600 -1.043 0.000 1.365 159 M HN 0.297 nan 8.290 nan 0.000 0.406 160 G N -1.483 107.048 108.800 -0.448 0.000 2.422 160 G HA2 -0.126 3.826 3.960 -0.014 0.000 0.218 160 G HA3 -0.126 3.826 3.960 -0.014 0.000 0.218 160 G C 1.426 176.292 174.900 -0.056 0.000 1.146 160 G CA 1.072 46.166 45.100 -0.011 0.000 0.769 160 G HN 0.415 nan 8.290 nan 0.000 0.547 161 V N 1.356 121.190 119.914 -0.133 0.000 2.453 161 V HA -0.047 4.064 4.120 -0.014 0.000 0.247 161 V C 3.269 179.221 176.094 -0.236 0.000 1.048 161 V CA 1.812 64.062 62.300 -0.082 0.000 1.049 161 V CB -0.671 31.175 31.823 0.039 0.000 0.672 161 V HN 0.463 nan 8.190 nan 0.000 0.457 162 A N -0.221 122.306 122.820 -0.488 0.000 1.877 162 A HA -0.179 4.132 4.320 -0.014 0.000 0.216 162 A C 2.272 179.657 177.584 -0.331 0.000 1.186 162 A CA 1.528 53.116 52.037 -0.750 0.000 0.620 162 A CB -0.421 18.205 19.000 -0.623 0.000 0.822 162 A HN 0.365 nan 8.150 nan 0.000 0.443 163 K N 0.102 120.407 120.400 -0.159 0.000 2.152 163 K HA -0.061 4.250 4.320 -0.014 0.000 0.206 163 K C 2.205 178.784 176.600 -0.036 0.000 1.048 163 K CA 1.308 57.578 56.287 -0.029 0.000 0.933 163 K CB -0.857 31.721 32.500 0.130 0.000 0.721 163 K HN 0.474 nan 8.250 nan 0.000 0.447 164 A N 0.881 123.680 122.820 -0.035 0.000 1.858 164 A HA -0.189 4.122 4.320 -0.014 0.000 0.216 164 A C 2.449 180.032 177.584 -0.002 0.000 1.190 164 A CA 2.323 54.357 52.037 -0.006 0.000 0.617 164 A CB -0.925 18.086 19.000 0.019 0.000 0.827 164 A HN 0.340 nan 8.150 nan 0.000 0.443 165 S N -0.635 115.058 115.700 -0.012 0.000 2.374 165 S HA -0.207 4.254 4.470 -0.014 0.000 0.227 165 S C 1.973 176.568 174.600 -0.009 0.000 1.037 165 S CA 1.779 59.998 58.200 0.031 0.000 1.024 165 S CB -0.566 62.677 63.200 0.071 0.000 0.861 165 S HN 0.566 nan 8.310 nan 0.000 0.456 166 L N 1.822 122.999 121.223 -0.076 0.000 2.012 166 L HA -0.072 4.259 4.340 -0.014 0.000 0.210 166 L C 2.200 178.968 176.870 -0.170 0.000 1.073 166 L CA 2.241 57.004 54.840 -0.128 0.000 0.748 166 L CB -0.804 41.177 42.059 -0.131 0.000 0.891 166 L HN 0.380 nan 8.230 nan 0.000 0.431 167 E N -0.574 119.559 120.200 -0.112 0.000 2.268 167 E HA -0.124 4.218 4.350 -0.014 0.000 0.195 167 E C 2.062 178.626 176.600 -0.060 0.000 0.995 167 E CA 0.745 57.077 56.400 -0.113 0.000 0.836 167 E CB -0.198 29.456 29.700 -0.076 0.000 0.763 167 E HN 0.692 nan 8.360 nan 0.000 0.491 168 A N 0.890 123.714 122.820 0.008 0.000 1.898 168 A HA -0.087 4.224 4.320 -0.014 0.000 0.214 168 A C 2.332 180.016 177.584 0.166 0.000 1.183 168 A CA 1.239 53.344 52.037 0.113 0.000 0.622 168 A CB -0.567 18.534 19.000 0.169 0.000 0.824 168 A HN 0.121 nan 8.150 nan 0.000 0.444 169 T N 0.047 114.646 114.554 0.074 0.000 2.720 169 T HA -0.147 4.194 4.350 -0.014 0.000 0.268 169 T C 1.880 176.597 174.700 0.029 0.000 1.037 169 T CA 1.632 63.782 62.100 0.084 0.000 1.144 169 T CB -0.511 68.379 68.868 0.036 0.000 0.864 169 T HN 0.136 nan 8.240 nan 0.000 0.444 170 V N 1.563 121.359 119.914 -0.196 0.000 2.252 170 V HA -0.251 3.861 4.120 -0.014 0.000 0.249 170 V C 2.685 178.757 176.094 -0.036 0.000 1.056 170 V CA 1.811 63.970 62.300 -0.236 0.000 1.022 170 V CB -0.564 31.043 31.823 -0.359 0.000 0.641 170 V HN 0.409 nan 8.190 nan 0.000 0.445 171 R N -1.460 119.013 120.500 -0.045 0.000 2.083 171 R HA -0.186 4.145 4.340 -0.014 0.000 0.237 171 R C 2.316 178.548 176.300 -0.113 0.000 1.137 171 R CA 2.131 58.171 56.100 -0.100 0.000 0.951 171 R CB -0.533 29.663 30.300 -0.174 0.000 0.851 171 R HN 0.530 nan 8.270 nan 0.000 0.434 172 Y N 0.618 120.927 120.300 0.015 0.000 2.200 172 Y HA -0.190 4.352 4.550 -0.013 0.000 0.290 172 Y C 2.743 178.667 175.900 0.041 0.000 1.137 172 Y CA 1.653 59.771 58.100 0.029 0.000 1.163 172 Y CB -0.543 37.939 38.460 0.036 0.000 0.988 172 Y HN 0.050 nan 8.280 nan 0.000 0.518 173 T N -0.009 114.671 114.554 0.210 0.000 2.652 173 T HA -0.306 4.035 4.350 -0.014 0.000 0.267 173 T C 2.232 176.993 174.700 0.102 0.000 1.039 173 T CA 1.493 63.694 62.100 0.168 0.000 1.153 173 T CB -0.829 68.209 68.868 0.283 0.000 0.863 173 T HN 0.461 nan 8.240 nan 0.000 0.428 174 A N 1.312 124.179 122.820 0.079 0.000 1.903 174 A HA -0.142 4.169 4.320 -0.014 0.000 0.219 174 A C 2.283 179.869 177.584 0.003 0.000 1.191 174 A CA 1.925 53.978 52.037 0.027 0.000 0.638 174 A CB -0.983 18.011 19.000 -0.009 0.000 0.823 174 A HN 0.435 nan 8.150 nan 0.000 0.451 175 L N -0.725 120.490 121.223 -0.013 0.000 2.093 175 L HA 0.029 4.360 4.340 -0.014 0.000 0.208 175 L C 2.614 179.495 176.870 0.019 0.000 1.085 175 L CA 2.175 57.005 54.840 -0.017 0.000 0.755 175 L CB -0.577 41.447 42.059 -0.059 0.000 0.904 175 L HN 0.329 nan 8.230 nan 0.000 0.435 176 A N -1.144 121.706 122.820 0.050 0.000 2.014 176 A HA 0.016 4.327 4.320 -0.014 0.000 0.218 176 A C 2.034 179.630 177.584 0.020 0.000 1.163 176 A CA 1.468 53.535 52.037 0.049 0.000 0.652 176 A CB -0.452 18.591 19.000 0.072 0.000 0.808 176 A HN 0.476 nan 8.150 nan 0.000 0.449 177 L N -1.721 119.510 121.223 0.014 0.000 2.731 177 L HA 0.173 4.504 4.340 -0.014 0.000 0.240 177 L C 2.385 179.249 176.870 -0.009 0.000 1.120 177 L CA 0.432 55.269 54.840 -0.005 0.000 0.913 177 L CB -0.126 41.926 42.059 -0.012 0.000 1.213 177 L HN 0.424 nan 8.230 nan 0.000 0.515 178 G N 1.475 110.272 108.800 -0.006 0.000 2.440 178 G HA2 -0.283 3.668 3.960 -0.014 0.000 0.218 178 G HA3 -0.283 3.668 3.960 -0.014 0.000 0.218 178 G C 1.227 176.119 174.900 -0.014 0.000 1.154 178 G CA 0.929 46.022 45.100 -0.012 0.000 0.767 178 G HN 0.666 nan 8.290 nan 0.000 0.552 179 E N 0.086 120.279 120.200 -0.011 0.000 2.510 179 E HA -0.056 4.285 4.350 -0.014 0.000 0.202 179 E C 0.279 176.870 176.600 -0.015 0.000 1.072 179 E CA 1.001 57.394 56.400 -0.012 0.000 0.883 179 E CB 0.025 29.720 29.700 -0.008 0.000 0.818 179 E HN 0.278 nan 8.360 nan 0.000 0.548 180 D N -0.458 119.930 120.400 -0.019 0.000 2.513 180 D HA 0.144 4.775 4.640 -0.014 0.000 0.222 180 D C 0.970 177.254 176.300 -0.026 0.000 1.210 180 D CA 0.466 54.452 54.000 -0.023 0.000 0.825 180 D CB 0.957 41.740 40.800 -0.028 0.000 1.037 180 D HN 0.308 nan 8.370 nan 0.000 0.506 181 G N 1.347 110.132 108.800 -0.025 0.000 2.168 181 G HA2 -0.321 3.631 3.960 -0.014 0.000 0.263 181 G HA3 -0.321 3.631 3.960 -0.014 0.000 0.263 181 G C 0.358 175.239 174.900 -0.031 0.000 0.977 181 G CA -0.038 45.045 45.100 -0.029 0.000 0.659 181 G HN 0.407 nan 8.290 nan 0.000 0.533 182 I N 2.134 122.687 120.570 -0.028 0.000 2.406 182 I HA 0.199 4.361 4.170 -0.014 0.000 0.293 182 I C 1.140 177.247 176.117 -0.017 0.000 1.101 182 I CA -0.226 61.058 61.300 -0.027 0.000 1.334 182 I CB 0.505 38.486 38.000 -0.032 0.000 1.421 182 I HN 0.260 nan 8.210 nan 0.000 0.513 183 K N 5.944 126.331 120.400 -0.022 0.000 2.322 183 K HA 0.496 4.807 4.320 -0.014 0.000 0.283 183 K C -0.927 175.683 176.600 0.016 0.000 1.042 183 K CA -0.545 55.733 56.287 -0.014 0.000 0.958 183 K CB 1.451 33.928 32.500 -0.037 0.000 0.984 183 K HN 0.304 nan 8.250 nan 0.000 0.473 184 V N 3.634 123.570 119.914 0.038 0.000 2.444 184 V HA 0.360 4.471 4.120 -0.014 0.000 0.294 184 V C -0.691 175.439 176.094 0.060 0.000 1.022 184 V CA -0.830 61.533 62.300 0.104 0.000 0.850 184 V CB 1.388 33.309 31.823 0.162 0.000 0.992 184 V HN 0.921 nan 8.190 nan 0.000 0.426 185 N N 2.155 120.893 118.700 0.064 0.000 2.732 185 N HA 0.852 5.583 4.740 -0.014 0.000 0.259 185 N C -1.092 174.396 175.510 -0.036 0.000 1.402 185 N CA -0.415 52.631 53.050 -0.006 0.000 0.829 185 N CB 2.621 41.107 38.487 -0.001 0.000 1.495 185 N HN 0.749 nan 8.380 nan 0.000 0.511 186 A N 0.365 123.140 122.820 -0.075 0.000 2.449 186 A HA 0.625 4.936 4.320 -0.014 0.000 0.302 186 A C -1.164 176.372 177.584 -0.079 0.000 1.048 186 A CA -0.505 51.476 52.037 -0.092 0.000 0.708 186 A CB 1.217 20.119 19.000 -0.163 0.000 1.274 186 A HN 0.257 nan 8.150 nan 0.000 0.410 187 V N 2.155 122.046 119.914 -0.038 0.000 2.328 187 V HA 0.418 4.529 4.120 -0.014 0.000 0.278 187 V C 0.768 176.844 176.094 -0.031 0.000 1.021 187 V CA -0.310 61.968 62.300 -0.035 0.000 0.838 187 V CB 1.328 33.163 31.823 0.020 0.000 0.999 187 V HN 0.946 nan 8.190 nan 0.000 0.447 188 S N 5.255 120.897 115.700 -0.096 0.000 2.414 188 S HA 0.552 5.013 4.470 -0.014 0.000 0.290 188 S C 0.260 174.908 174.600 0.080 0.000 1.160 188 S CA -0.280 57.908 58.200 -0.019 0.000 1.069 188 S CB 0.154 63.293 63.200 -0.101 0.000 1.012 188 S HN 1.017 nan 8.310 nan 0.000 0.510 189 A N 4.813 127.714 122.820 0.135 0.000 2.274 189 A HA 0.691 5.002 4.320 -0.014 0.000 0.309 189 A C 0.842 178.548 177.584 0.204 0.000 1.226 189 A CA -0.322 51.798 52.037 0.138 0.000 0.853 189 A CB 0.303 19.365 19.000 0.103 0.000 1.146 189 A HN 1.046 nan 8.150 nan 0.000 0.518 190 G N 2.907 111.799 108.800 0.154 0.000 2.554 190 G HA2 0.454 4.406 3.960 -0.014 0.000 0.238 190 G HA3 0.454 4.406 3.960 -0.014 0.000 0.238 190 G C -2.143 172.791 174.900 0.057 0.000 1.259 190 G CA -0.822 44.352 45.100 0.123 0.000 0.843 190 G HN 0.609 nan 8.290 nan 0.000 0.582 191 P HA 0.062 nan 4.420 nan 0.000 0.268 191 P C 0.724 178.004 177.300 -0.033 0.000 1.208 191 P CA -0.419 62.639 63.100 -0.069 0.000 0.777 191 P CB 1.044 32.674 31.700 -0.117 0.000 0.875 192 I N 0.187 120.740 120.570 -0.028 0.000 2.400 192 I HA 0.034 4.195 4.170 -0.014 0.000 0.248 192 I C 1.258 177.368 176.117 -0.011 0.000 1.109 192 I CA 1.498 62.794 61.300 -0.006 0.000 1.425 192 I CB -0.802 37.201 38.000 0.005 0.000 1.094 192 I HN 0.413 nan 8.210 nan 0.000 0.425 193 K N -0.684 119.703 120.400 -0.023 0.000 2.480 193 K HA 0.560 4.871 4.320 -0.014 0.000 0.258 193 K C -0.684 175.897 176.600 -0.031 0.000 0.990 193 K CA -0.517 55.758 56.287 -0.020 0.000 0.857 193 K CB 2.536 35.028 32.500 -0.014 0.000 1.384 193 K HN -0.192 nan 8.250 nan 0.000 0.446 194 T N 0.751 115.290 114.554 -0.024 0.000 2.888 194 T HA 0.780 5.121 4.350 -0.014 0.000 0.288 194 T C -1.283 173.409 174.700 -0.014 0.000 1.063 194 T CA -0.747 61.338 62.100 -0.024 0.000 1.010 194 T CB 1.142 69.995 68.868 -0.026 0.000 1.214 194 T HN 0.593 nan 8.240 nan 0.000 0.533 213 V N 1.278 121.235 119.914 0.072 0.000 2.379 213 V HA -0.010 4.101 4.120 -0.014 0.000 0.243 213 V C 1.243 177.400 176.094 0.106 0.000 1.035 213 V CA 1.602 63.965 62.300 0.105 0.000 1.035 213 V CB -0.055 31.890 31.823 0.202 0.000 0.673 213 V HN 0.579 nan 8.190 nan 0.000 0.457 214 S N 1.483 117.270 115.700 0.146 0.000 2.585 214 S HA 0.154 4.616 4.470 -0.014 0.000 0.273 214 S C -1.188 173.439 174.600 0.044 0.000 1.339 214 S CA -0.821 57.452 58.200 0.120 0.000 1.028 214 S CB 0.620 63.915 63.200 0.158 0.000 0.906 214 S HN 0.259 nan 8.310 nan 0.000 0.528 215 P HA -0.070 nan 4.420 nan 0.000 0.220 215 P C 1.164 178.467 177.300 0.006 0.000 1.148 215 P CA 0.929 64.024 63.100 -0.007 0.000 0.803 215 P CB -0.037 31.644 31.700 -0.032 0.000 0.782 216 L N -1.111 120.123 121.223 0.019 0.000 2.554 216 L HA 0.087 4.418 4.340 -0.014 0.000 0.226 216 L C 0.883 177.766 176.870 0.022 0.000 1.137 216 L CA 0.386 55.239 54.840 0.021 0.000 0.863 216 L CB -0.517 41.559 42.059 0.029 0.000 0.985 216 L HN -0.103 nan 8.230 nan 0.000 0.451 217 K N 0.916 121.331 120.400 0.026 0.000 3.160 217 K HA -0.195 4.117 4.320 -0.014 0.000 0.280 217 K C -0.133 176.480 176.600 0.021 0.000 1.154 217 K CA 1.133 57.434 56.287 0.023 0.000 0.822 217 K CB -1.644 30.865 32.500 0.016 0.000 1.239 217 K HN 0.593 nan 8.250 nan 0.000 0.489 218 K N -1.215 119.199 120.400 0.024 0.000 2.466 218 K HA 0.458 4.769 4.320 -0.014 0.000 0.277 218 K C -0.725 175.885 176.600 0.016 0.000 1.039 218 K CA -1.102 55.196 56.287 0.018 0.000 0.904 218 K CB 0.994 33.506 32.500 0.019 0.000 1.506 218 K HN -0.149 nan 8.250 nan 0.000 0.441 219 N N 1.127 119.834 118.700 0.011 0.000 2.421 219 N HA 0.236 4.967 4.740 -0.014 0.000 0.285 219 N C -0.461 175.061 175.510 0.020 0.000 1.027 219 N CA -0.558 52.496 53.050 0.007 0.000 0.918 219 N CB 1.995 40.481 38.487 -0.001 0.000 1.152 219 N HN 0.546 nan 8.380 nan 0.000 0.485 220 V N -0.234 119.697 119.914 0.028 0.000 2.811 220 V HA 0.274 4.385 4.120 -0.014 0.000 0.302 220 V C 0.380 176.495 176.094 0.035 0.000 1.063 220 V CA -0.397 61.925 62.300 0.037 0.000 1.088 220 V CB 0.922 32.775 31.823 0.050 0.000 0.982 220 V HN 0.671 nan 8.190 nan 0.000 0.485 221 D N 3.521 123.945 120.400 0.040 0.000 2.442 221 D HA 0.282 4.914 4.640 -0.014 0.000 0.254 221 D C 1.097 177.429 176.300 0.054 0.000 1.069 221 D CA -0.443 53.583 54.000 0.044 0.000 1.017 221 D CB 1.620 42.446 40.800 0.043 0.000 1.172 221 D HN 0.645 nan 8.370 nan 0.000 0.561 222 I N -3.186 117.422 120.570 0.065 0.000 2.756 222 I HA -0.153 4.008 4.170 -0.014 0.000 0.262 222 I C 1.612 177.769 176.117 0.068 0.000 1.225 222 I CA 0.656 62.001 61.300 0.076 0.000 1.472 222 I CB -0.411 37.654 38.000 0.108 0.000 1.094 222 I HN 0.039 nan 8.210 nan 0.000 0.454 223 M N 1.270 120.907 119.600 0.062 0.000 2.160 223 M HA -0.030 4.441 4.480 -0.014 0.000 0.264 223 M C 2.188 178.521 176.300 0.056 0.000 1.073 223 M CA 1.520 56.853 55.300 0.054 0.000 1.142 223 M CB -1.102 31.528 32.600 0.051 0.000 1.358 223 M HN 0.288 nan 8.290 nan 0.000 0.422 224 E N -0.220 120.012 120.200 0.053 0.000 2.070 224 E HA -0.173 4.168 4.350 -0.014 0.000 0.197 224 E C 2.052 178.686 176.600 0.056 0.000 1.004 224 E CA 1.621 58.051 56.400 0.050 0.000 0.805 224 E CB -0.260 29.467 29.700 0.044 0.000 0.744 224 E HN 0.221 nan 8.360 nan 0.000 0.451 225 V N 0.984 120.934 119.914 0.060 0.000 2.233 225 V HA -0.264 3.848 4.120 -0.014 0.000 0.247 225 V C 2.402 178.539 176.094 0.071 0.000 1.050 225 V CA 2.112 64.450 62.300 0.065 0.000 1.010 225 V CB -1.334 30.528 31.823 0.066 0.000 0.637 225 V HN 0.461 nan 8.190 nan 0.000 0.444 226 G N 0.607 109.447 108.800 0.067 0.000 2.529 226 G HA2 -0.339 3.612 3.960 -0.014 0.000 0.219 226 G HA3 -0.339 3.612 3.960 -0.014 0.000 0.219 226 G C 1.415 176.370 174.900 0.092 0.000 1.177 226 G CA 1.256 46.395 45.100 0.064 0.000 0.773 226 G HN 0.545 nan 8.290 nan 0.000 0.573 227 N N 0.203 118.963 118.700 0.100 0.000 2.223 227 N HA -0.097 4.634 4.740 -0.014 0.000 0.185 227 N C 2.309 177.930 175.510 0.184 0.000 1.016 227 N CA 1.679 54.820 53.050 0.151 0.000 0.863 227 N CB -0.469 38.092 38.487 0.125 0.000 0.983 227 N HN 0.282 nan 8.380 nan 0.000 0.429 228 T N 1.157 115.788 114.554 0.127 0.000 2.770 228 T HA -0.023 4.318 4.350 -0.014 0.000 0.263 228 T C 2.260 177.071 174.700 0.184 0.000 1.039 228 T CA 0.685 62.869 62.100 0.140 0.000 1.142 228 T CB -0.210 68.705 68.868 0.078 0.000 0.868 228 T HN -0.026 nan 8.240 nan 0.000 0.435 229 V N 1.957 121.953 119.914 0.136 0.000 2.392 229 V HA -0.181 3.930 4.120 -0.014 0.000 0.249 229 V C 2.891 179.070 176.094 0.141 0.000 1.059 229 V CA 1.645 64.017 62.300 0.119 0.000 1.051 229 V CB -1.328 30.550 31.823 0.091 0.000 0.658 229 V HN 0.517 nan 8.190 nan 0.000 0.455 230 A N 0.047 122.979 122.820 0.186 0.000 1.865 230 A HA -0.270 4.041 4.320 -0.014 0.000 0.217 230 A C 2.137 179.933 177.584 0.353 0.000 1.191 230 A CA 2.153 54.349 52.037 0.265 0.000 0.623 230 A CB -0.843 18.343 19.000 0.309 0.000 0.826 230 A HN 0.545 nan 8.150 nan 0.000 0.444 231 F N 0.367 120.403 119.950 0.143 0.000 2.202 231 F HA -0.097 4.426 4.527 -0.007 0.000 0.301 231 F C 1.565 177.318 175.800 -0.078 0.000 1.082 231 F CA 1.504 59.432 58.000 -0.120 0.000 1.313 231 F CB -0.156 38.737 39.000 -0.179 0.000 1.024 231 F HN 0.120 nan 8.300 nan 0.000 0.495 232 L N -0.719 120.499 121.223 -0.008 0.000 2.610 232 L HA -0.093 4.238 4.340 -0.014 0.000 0.232 232 L C 1.108 177.913 176.870 -0.108 0.000 1.149 232 L CA 0.024 54.800 54.840 -0.106 0.000 0.872 232 L CB -0.427 41.657 42.059 0.043 0.000 0.992 232 L HN 0.270 nan 8.230 nan 0.000 0.447 233 C N -1.429 117.827 119.300 -0.073 0.000 3.243 233 C HA 0.180 4.631 4.460 -0.014 0.000 0.286 233 C C 1.466 176.421 174.990 -0.058 0.000 1.373 233 C CA -0.606 58.387 59.018 -0.043 0.000 1.749 233 C CB -0.604 27.144 27.740 0.013 0.000 2.313 233 C HN 0.498 nan 8.230 nan 0.000 0.644 234 S N 0.320 115.932 115.700 -0.147 0.000 2.654 234 S HA 0.305 4.766 4.470 -0.014 0.000 0.283 234 S C 0.347 174.802 174.600 -0.242 0.000 1.180 234 S CA -0.078 58.038 58.200 -0.139 0.000 1.021 234 S CB 0.899 63.925 63.200 -0.290 0.000 1.018 234 S HN 0.224 nan 8.310 nan 0.000 0.532 235 D N 1.248 121.563 120.400 -0.142 0.000 2.311 235 D HA -0.052 4.579 4.640 -0.014 0.000 0.212 235 D C 1.466 177.654 176.300 -0.187 0.000 0.972 235 D CA 1.200 55.119 54.000 -0.134 0.000 0.887 235 D CB -0.306 40.454 40.800 -0.067 0.000 0.915 235 D HN 0.615 nan 8.370 nan 0.000 0.497 236 M N -0.536 118.886 119.600 -0.296 0.000 2.476 236 M HA -0.007 4.465 4.480 -0.014 0.000 0.262 236 M C 1.284 177.366 176.300 -0.363 0.000 1.079 236 M CA 0.686 55.816 55.300 -0.283 0.000 1.104 236 M CB 0.389 32.850 32.600 -0.232 0.000 1.409 236 M HN -0.078 nan 8.290 nan 0.000 0.467 237 A N -0.233 122.265 122.820 -0.537 0.000 2.713 237 A HA 0.192 4.503 4.320 -0.014 0.000 0.296 237 A C 1.430 178.877 177.584 -0.227 0.000 1.255 237 A CA -0.180 51.590 52.037 -0.446 0.000 0.955 237 A CB -0.815 17.752 19.000 -0.722 0.000 1.149 237 A HN 0.458 nan 8.150 nan 0.000 0.538 238 T N -4.022 110.431 114.554 -0.167 0.000 3.113 238 T HA 0.065 4.406 4.350 -0.014 0.000 0.263 238 T C 1.305 175.963 174.700 -0.071 0.000 1.143 238 T CA 1.181 63.217 62.100 -0.106 0.000 1.090 238 T CB 0.031 68.847 68.868 -0.087 0.000 0.922 238 T HN 0.405 nan 8.240 nan 0.000 0.521 239 G N 0.886 109.649 108.800 -0.062 0.000 3.337 239 G HA2 0.477 4.428 3.960 -0.014 0.000 0.246 239 G HA3 0.477 4.428 3.960 -0.014 0.000 0.246 239 G C 0.157 175.039 174.900 -0.030 0.000 1.131 239 G CA -0.523 44.554 45.100 -0.038 0.000 0.773 239 G HN 0.574 nan 8.290 nan 0.000 0.544 240 I N 1.064 121.610 120.570 -0.041 0.000 2.410 240 I HA 0.481 4.643 4.170 -0.014 0.000 0.286 240 I C -0.438 175.660 176.117 -0.032 0.000 1.009 240 I CA -0.444 60.840 61.300 -0.026 0.000 1.111 240 I CB 2.225 40.219 38.000 -0.010 0.000 1.262 240 I HN -0.077 nan 8.210 nan 0.000 0.443 241 T N 2.902 117.440 114.554 -0.027 0.000 2.821 241 T HA 0.548 4.890 4.350 -0.014 0.000 0.306 241 T C 0.620 175.301 174.700 -0.032 0.000 1.313 241 T CA 0.414 62.499 62.100 -0.026 0.000 1.012 241 T CB 1.659 70.513 68.868 -0.023 0.000 1.298 241 T HN 0.980 nan 8.240 nan 0.000 0.502 242 G N 1.790 110.570 108.800 -0.033 0.000 2.186 242 G HA2 -0.218 3.733 3.960 -0.014 0.000 0.266 242 G HA3 -0.218 3.733 3.960 -0.014 0.000 0.266 242 G C 0.027 174.889 174.900 -0.064 0.000 0.982 242 G CA 1.102 46.170 45.100 -0.053 0.000 0.670 242 G HN 0.917 nan 8.290 nan 0.000 0.533 243 E N -0.370 119.796 120.200 -0.056 0.000 2.319 243 E HA 0.609 4.950 4.350 -0.014 0.000 0.268 243 E C 0.030 176.571 176.600 -0.097 0.000 1.050 243 E CA -0.564 55.798 56.400 -0.064 0.000 0.878 243 E CB 1.443 31.119 29.700 -0.041 0.000 1.066 243 E HN 0.296 nan 8.360 nan 0.000 0.406 244 V N 3.840 123.673 119.914 -0.136 0.000 2.448 244 V HA 0.390 4.502 4.120 -0.014 0.000 0.295 244 V C -0.756 175.162 176.094 -0.293 0.000 1.025 244 V CA -0.871 61.288 62.300 -0.236 0.000 0.859 244 V CB 1.753 33.391 31.823 -0.309 0.000 0.988 244 V HN 0.525 nan 8.190 nan 0.000 0.431 245 V N 4.796 124.547 119.914 -0.272 0.000 2.326 245 V HA 0.361 4.472 4.120 -0.014 0.000 0.281 245 V C -0.528 175.416 176.094 -0.250 0.000 1.015 245 V CA -0.789 61.388 62.300 -0.205 0.000 0.823 245 V CB 1.063 32.846 31.823 -0.066 0.000 1.009 245 V HN 0.940 nan 8.190 nan 0.000 0.436 246 H N 2.983 121.937 119.070 -0.194 0.000 2.819 246 H HA 0.374 4.919 4.556 -0.018 0.000 0.303 246 H C -0.079 175.211 175.328 -0.063 0.000 1.058 246 H CA -0.347 55.600 56.048 -0.168 0.000 1.471 246 H CB 0.904 30.451 29.762 -0.359 0.000 1.480 246 H HN 0.392 nan 8.280 nan 0.000 0.517 247 V N 4.206 124.175 119.914 0.091 0.000 2.240 247 V HA 0.111 4.223 4.120 -0.014 0.000 0.265 247 V C 0.030 176.198 176.094 0.123 0.000 1.073 247 V CA -0.364 61.993 62.300 0.094 0.000 0.857 247 V CB 0.166 32.028 31.823 0.065 0.000 1.114 247 V HN 0.955 nan 8.190 nan 0.000 0.469 248 D N 2.975 123.473 120.400 0.164 0.000 2.651 248 D HA 0.244 4.875 4.640 -0.014 0.000 0.280 248 D C 0.791 177.186 176.300 0.158 0.000 1.496 248 D CA 0.170 54.268 54.000 0.163 0.000 0.792 248 D CB 0.419 41.351 40.800 0.220 0.000 1.144 248 D HN 0.664 nan 8.370 nan 0.000 0.470 249 A N -0.059 122.841 122.820 0.134 0.000 2.860 249 A HA 0.109 4.421 4.320 -0.014 0.000 0.267 249 A C 1.756 179.404 177.584 0.107 0.000 1.421 249 A CA 1.473 53.572 52.037 0.103 0.000 0.831 249 A CB -2.089 16.954 19.000 0.072 0.000 1.041 249 A HN 1.663 nan 8.150 nan 0.000 0.623 250 G N -3.463 105.429 108.800 0.153 0.000 2.175 250 G HA2 -0.339 3.613 3.960 -0.014 0.000 0.244 250 G HA3 -0.339 3.613 3.960 -0.014 0.000 0.244 250 G C 0.709 175.523 174.900 -0.144 0.000 0.982 250 G CA 1.315 46.410 45.100 -0.008 0.000 0.641 250 G HN 1.928 nan 8.290 nan 0.000 0.527 251 Y N 1.658 121.914 120.300 -0.074 0.000 2.151 251 Y HA -0.222 4.318 4.550 -0.016 0.000 0.284 251 Y C 2.722 178.517 175.900 -0.176 0.000 1.166 251 Y CA 2.890 60.934 58.100 -0.094 0.000 1.163 251 Y CB -0.268 38.180 38.460 -0.020 0.000 0.974 251 Y HN 0.709 nan 8.280 nan 0.000 0.511 252 H N -1.646 117.317 119.070 -0.179 0.000 2.422 252 H HA -0.188 4.357 4.556 -0.019 0.000 0.298 252 H C 2.037 177.164 175.328 -0.334 0.000 1.098 252 H CA 1.431 57.254 56.048 -0.376 0.000 1.315 252 H CB -1.307 28.019 29.762 -0.726 0.000 1.382 252 H HN 0.404 nan 8.280 nan 0.000 0.523 253 C N 0.063 118.764 119.300 -0.998 0.000 2.754 253 C HA 0.627 5.078 4.460 -0.014 0.000 0.276 253 C C 0.425 175.191 174.990 -0.373 0.000 1.264 253 C CA -0.761 57.877 59.018 -0.632 0.000 1.700 253 C CB -1.067 26.254 27.740 -0.698 0.000 1.885 253 C HN 0.339 nan 8.230 nan 0.000 0.607 254 V N 1.134 120.824 119.914 -0.372 0.000 2.823 254 V HA 0.672 4.784 4.120 -0.014 0.000 0.312 254 V C -0.030 175.900 176.094 -0.275 0.000 1.072 254 V CA 0.099 62.238 62.300 -0.269 0.000 0.937 254 V CB 2.175 33.862 31.823 -0.226 0.000 1.013 254 V HN 0.310 nan 8.190 nan 0.000 0.430 255 S N 5.524 121.110 115.700 -0.190 0.000 2.399 255 S HA 0.382 4.844 4.470 -0.014 0.000 0.198 255 S C -0.527 174.006 174.600 -0.113 0.000 1.294 255 S CA -0.619 57.482 58.200 -0.165 0.000 1.237 255 S CB -0.167 62.954 63.200 -0.133 0.000 1.286 255 S HN 0.663 nan 8.310 nan 0.000 0.404 256 M N 1.083 120.621 119.600 -0.105 0.000 2.167 256 M HA 0.685 5.156 4.480 -0.014 0.000 0.333 256 M C -0.270 176.007 176.300 -0.038 0.000 1.030 256 M CA -0.394 54.871 55.300 -0.059 0.000 0.963 256 M CB 0.520 33.096 32.600 -0.041 0.000 1.589 256 M HN 0.280 nan 8.290 nan 0.000 0.431 257 G N 3.842 112.628 108.800 -0.024 0.000 2.372 257 G HA2 0.381 4.332 3.960 -0.014 0.000 0.323 257 G HA3 0.381 4.332 3.960 -0.014 0.000 0.323 257 G C -0.498 174.404 174.900 0.004 0.000 1.152 257 G CA -0.653 44.448 45.100 0.002 0.000 0.906 257 G HN 0.842 nan 8.290 nan 0.000 0.460 258 N N 0.397 119.106 118.700 0.014 0.000 2.503 258 N HA 0.142 4.873 4.740 -0.014 0.000 0.267 258 N C -0.210 175.307 175.510 0.012 0.000 1.214 258 N CA -0.289 52.768 53.050 0.012 0.000 0.959 258 N CB 2.542 41.039 38.487 0.017 0.000 1.142 258 N HN 0.247 nan 8.380 nan 0.000 0.455 259 V N 2.217 122.136 119.914 0.008 0.000 2.644 259 V HA 0.339 4.451 4.120 -0.014 0.000 0.295 259 V C -0.305 175.795 176.094 0.011 0.000 1.053 259 V CA -0.562 61.742 62.300 0.007 0.000 0.987 259 V CB 0.896 32.719 31.823 -0.001 0.000 1.006 259 V HN 0.381 nan 8.190 nan 0.000 0.472 260 L N 6.919 128.150 121.223 0.012 0.000 2.318 260 L HA 0.446 4.777 4.340 -0.014 0.000 0.277 260 L C -0.669 176.208 176.870 0.011 0.000 1.008 260 L CA -0.539 54.312 54.840 0.019 0.000 0.846 260 L CB 1.390 43.463 42.059 0.024 0.000 1.220 260 L HN 0.468 nan 8.230 nan 0.000 0.423 261 L N 3.495 124.721 121.223 0.005 0.000 2.380 261 L HA 0.226 4.557 4.340 -0.014 0.000 0.273 261 L C 0.503 177.386 176.870 0.021 0.000 1.138 261 L CA 0.467 55.290 54.840 -0.029 0.000 0.832 261 L CB 0.637 42.628 42.059 -0.113 0.000 1.124 261 L HN 0.489 nan 8.230 nan 0.000 0.454 262 E N 2.020 122.225 120.200 0.009 0.000 2.158 262 E HA 0.233 4.574 4.350 -0.014 0.000 0.271 262 E C -0.832 175.794 176.600 0.043 0.000 0.911 262 E CA -0.744 55.696 56.400 0.067 0.000 0.767 262 E CB 1.127 30.856 29.700 0.048 0.000 1.120 262 E HN 0.504 nan 8.360 nan 0.000 0.405 263 H N 0.000 119.073 119.070 0.005 0.000 2.539 263 H HA 0.000 4.547 4.556 -0.015 0.000 0.296 263 H CA 0.000 56.051 56.048 0.004 0.000 1.023 263 H CB 0.000 29.764 29.762 0.004 0.000 1.292 263 H HN 0.000 nan 8.280 nan 0.000 0.496