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 1jg0_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDA TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGAHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.660 176.600 0.099 0.000 0.988 2 K CA 0.000 56.346 56.287 0.099 0.000 0.838 2 K CB 0.000 32.542 32.500 0.069 0.000 1.064 3 Q N -0.059 119.806 119.800 0.108 0.000 2.181 3 Q HA -0.187 4.157 4.340 0.006 0.000 0.205 3 Q C 1.613 177.696 176.000 0.138 0.000 0.980 3 Q CA 2.038 57.887 55.803 0.077 0.000 0.862 3 Q CB -0.112 28.594 28.738 -0.053 0.000 0.905 3 Q HN 0.372 nan 8.270 nan 0.000 0.429 4 Y N 1.092 121.441 120.300 0.082 0.000 2.200 4 Y HA -0.165 4.389 4.550 0.006 0.000 0.290 4 Y C 1.753 177.637 175.900 -0.028 0.000 1.137 4 Y CA 1.251 59.357 58.100 0.010 0.000 1.163 4 Y CB -0.084 38.367 38.460 -0.014 0.000 0.988 4 Y HN -0.008 nan 8.280 nan 0.000 0.518 5 L N -0.158 121.075 121.223 0.017 0.000 2.141 5 L HA -0.164 4.180 4.340 0.006 0.000 0.209 5 L C 2.225 179.032 176.870 -0.106 0.000 1.094 5 L CA 1.472 56.265 54.840 -0.078 0.000 0.763 5 L CB -0.552 41.523 42.059 0.026 0.000 0.908 5 L HN 0.264 nan 8.230 nan 0.000 0.437 6 E N 0.204 120.373 120.200 -0.052 0.000 2.077 6 E HA -0.249 4.105 4.350 0.006 0.000 0.193 6 E C 2.101 178.645 176.600 -0.092 0.000 0.989 6 E CA 1.002 57.378 56.400 -0.039 0.000 0.800 6 E CB -0.136 29.569 29.700 0.009 0.000 0.746 6 E HN 0.238 nan 8.360 nan 0.000 0.452 7 L N 0.751 121.876 121.223 -0.163 0.000 2.017 7 L HA -0.182 4.161 4.340 0.006 0.000 0.208 7 L C 2.134 178.811 176.870 -0.321 0.000 1.073 7 L CA 1.761 56.406 54.840 -0.325 0.000 0.745 7 L CB -0.337 41.465 42.059 -0.428 0.000 0.894 7 L HN 0.151 nan 8.230 nan 0.000 0.432 8 M N -1.322 118.064 119.600 -0.357 0.000 2.108 8 M HA -0.248 4.236 4.480 0.006 0.000 0.261 8 M C 2.340 178.536 176.300 -0.174 0.000 1.066 8 M CA 1.956 57.084 55.300 -0.287 0.000 1.107 8 M CB -0.398 32.025 32.600 -0.296 0.000 1.356 8 M HN 0.330 nan 8.290 nan 0.000 0.406 9 Q N 0.856 120.576 119.800 -0.134 0.000 2.084 9 Q HA -0.177 4.167 4.340 0.006 0.000 0.202 9 Q C 1.834 177.796 176.000 -0.063 0.000 0.978 9 Q CA 1.839 57.597 55.803 -0.075 0.000 0.844 9 Q CB -0.190 28.521 28.738 -0.045 0.000 0.898 9 Q HN 0.363 nan 8.270 nan 0.000 0.426 10 K N -1.003 119.351 120.400 -0.077 0.000 2.026 10 K HA -0.110 4.214 4.320 0.006 0.000 0.208 10 K C 1.854 178.417 176.600 -0.061 0.000 1.048 10 K CA 1.460 57.714 56.287 -0.054 0.000 0.929 10 K CB -0.101 32.368 32.500 -0.052 0.000 0.713 10 K HN 0.137 nan 8.250 nan 0.000 0.439 11 V N 1.791 121.644 119.914 -0.102 0.000 2.407 11 V HA -0.263 3.861 4.120 0.006 0.000 0.248 11 V C 2.320 178.383 176.094 -0.052 0.000 1.055 11 V CA 1.548 63.802 62.300 -0.077 0.000 1.049 11 V CB -0.352 31.411 31.823 -0.101 0.000 0.662 11 V HN 0.341 nan 8.190 nan 0.000 0.455 12 L N -0.200 120.985 121.223 -0.062 0.000 1.994 12 L HA -0.193 4.151 4.340 0.006 0.000 0.208 12 L C 2.433 179.296 176.870 -0.012 0.000 1.071 12 L CA 1.895 56.711 54.840 -0.040 0.000 0.745 12 L CB -0.699 41.333 42.059 -0.045 0.000 0.892 12 L HN 0.358 nan 8.230 nan 0.000 0.431 13 D N -0.379 120.015 120.400 -0.010 0.000 2.144 13 D HA -0.147 4.497 4.640 0.006 0.000 0.200 13 D C 1.738 178.040 176.300 0.003 0.000 0.978 13 D CA 1.232 55.233 54.000 0.002 0.000 0.833 13 D CB 0.039 40.840 40.800 0.002 0.000 0.961 13 D HN 0.436 nan 8.370 nan 0.000 0.470 14 E N -0.058 120.142 120.200 0.000 0.000 2.511 14 E HA 0.233 4.587 4.350 0.006 0.000 0.209 14 E C 1.010 177.617 176.600 0.011 0.000 0.986 14 E CA -0.242 56.163 56.400 0.008 0.000 0.974 14 E CB 0.957 30.666 29.700 0.015 0.000 1.030 14 E HN 0.030 nan 8.360 nan 0.000 0.490 15 G N 1.021 109.822 108.800 0.003 0.000 2.554 15 G HA2 0.103 4.067 3.960 0.006 0.000 0.238 15 G HA3 0.103 4.067 3.960 0.006 0.000 0.238 15 G C -0.095 174.809 174.900 0.007 0.000 1.259 15 G CA -0.055 45.049 45.100 0.007 0.000 0.843 15 G HN -0.085 nan 8.290 nan 0.000 0.582 16 T N 1.048 115.607 114.554 0.008 0.000 2.837 16 T HA 0.363 4.717 4.350 0.006 0.000 0.285 16 T C 0.223 174.918 174.700 -0.009 0.000 0.984 16 T CA -0.181 61.920 62.100 0.001 0.000 1.049 16 T CB 1.579 70.448 68.868 0.002 0.000 0.947 16 T HN 0.575 nan 8.240 nan 0.000 0.472 17 Q N 2.498 122.292 119.800 -0.010 0.000 2.288 17 Q HA 0.429 4.772 4.340 0.006 0.000 0.254 17 Q C -0.605 175.382 176.000 -0.021 0.000 0.932 17 Q CA 0.278 56.072 55.803 -0.015 0.000 0.902 17 Q CB 0.537 29.270 28.738 -0.007 0.000 1.203 17 Q HN 0.496 nan 8.270 nan 0.000 0.415 18 K N 2.619 123.002 120.400 -0.029 0.000 2.439 18 K HA 0.507 4.831 4.320 0.006 0.000 0.260 18 K C -1.082 175.505 176.600 -0.023 0.000 1.032 18 K CA -0.952 55.316 56.287 -0.031 0.000 0.882 18 K CB 1.928 34.398 32.500 -0.050 0.000 1.420 18 K HN 0.666 nan 8.250 nan 0.000 0.455 19 N N 0.552 119.243 118.700 -0.016 0.000 2.296 19 N HA 0.285 5.028 4.740 0.006 0.000 0.294 19 N C -1.452 174.055 175.510 -0.005 0.000 1.033 19 N CA -0.579 52.469 53.050 -0.003 0.000 0.839 19 N CB 1.636 40.124 38.487 0.001 0.000 1.395 19 N HN 0.405 nan 8.380 nan 0.000 0.479 20 D N 0.316 120.721 120.400 0.009 0.000 2.658 20 D HA 0.329 4.972 4.640 0.006 0.000 0.243 20 D C -0.208 176.109 176.300 0.027 0.000 1.159 20 D CA -0.481 53.526 54.000 0.011 0.000 1.084 20 D CB 0.533 41.338 40.800 0.007 0.000 1.227 20 D HN 0.452 nan 8.370 nan 0.000 0.636 21 A N 0.163 123.004 122.820 0.035 0.000 2.491 21 A HA 0.395 4.718 4.320 0.006 0.000 0.261 21 A C 0.981 178.600 177.584 0.058 0.000 1.101 21 A CA 1.208 53.273 52.037 0.045 0.000 0.772 21 A CB -0.735 18.296 19.000 0.052 0.000 1.043 21 A HN 0.856 nan 8.150 nan 0.000 0.501 22 T N -0.848 113.735 114.554 0.048 0.000 7.113 22 T HA -0.157 4.197 4.350 0.006 0.000 0.290 22 T C 2.140 176.863 174.700 0.038 0.000 2.138 22 T CA 1.624 63.751 62.100 0.045 0.000 3.555 22 T CB -2.020 66.879 68.868 0.053 0.000 1.347 22 T HN 2.823 nan 8.240 nan 0.000 0.958 23 G N -0.034 108.790 108.800 0.040 0.000 2.136 23 G HA2 -0.244 3.720 3.960 0.006 0.000 0.242 23 G HA3 -0.244 3.720 3.960 0.006 0.000 0.242 23 G C 0.854 175.779 174.900 0.043 0.000 0.989 23 G CA 1.122 46.242 45.100 0.034 0.000 0.682 23 G HN 1.293 nan 8.290 nan 0.000 0.522 24 T N 0.078 114.672 114.554 0.068 0.000 2.635 24 T HA 0.293 4.647 4.350 0.006 0.000 0.267 24 T C 1.855 176.611 174.700 0.092 0.000 1.040 24 T CA 2.318 64.472 62.100 0.091 0.000 1.156 24 T CB -0.459 68.512 68.868 0.171 0.000 0.863 24 T HN 2.338 nan 8.240 nan 0.000 0.430 25 G N 1.108 109.957 108.800 0.082 0.000 2.895 25 G HA2 0.176 4.140 3.960 0.006 0.000 0.686 25 G HA3 0.176 4.140 3.960 0.006 0.000 0.686 25 G C -0.262 174.641 174.900 0.004 0.000 1.108 25 G CA -0.508 44.609 45.100 0.028 0.000 0.761 25 G HN 0.908 nan 8.290 nan 0.000 0.611 26 T N -0.836 113.671 114.554 -0.078 0.000 2.843 26 T HA 0.772 5.125 4.350 0.006 0.000 0.302 26 T C -0.392 174.255 174.700 -0.089 0.000 1.232 26 T CA -1.049 60.959 62.100 -0.154 0.000 1.009 26 T CB 2.072 70.716 68.868 -0.374 0.000 1.254 26 T HN 1.043 nan 8.240 nan 0.000 0.504 27 L N 2.423 123.608 121.223 -0.064 0.000 2.296 27 L HA 0.733 5.076 4.340 0.006 0.000 0.286 27 L C 0.042 176.909 176.870 -0.005 0.000 1.023 27 L CA -0.632 54.191 54.840 -0.029 0.000 0.812 27 L CB 1.721 43.767 42.059 -0.023 0.000 1.223 27 L HN 1.093 nan 8.230 nan 0.000 0.421 28 S N 4.056 119.763 115.700 0.011 0.000 2.564 28 S HA 0.803 5.277 4.470 0.006 0.000 0.274 28 S C -0.756 173.884 174.600 0.067 0.000 1.124 28 S CA -0.825 57.411 58.200 0.059 0.000 0.869 28 S CB 2.292 65.537 63.200 0.074 0.000 1.105 28 S HN 0.547 nan 8.310 nan 0.000 0.472 29 I N -1.329 119.299 120.570 0.096 0.000 3.108 29 I HA 0.869 5.043 4.170 0.006 0.000 0.312 29 I C -1.580 174.663 176.117 0.210 0.000 1.095 29 I CA -1.307 60.063 61.300 0.117 0.000 1.000 29 I CB 1.950 39.992 38.000 0.069 0.000 1.229 29 I HN 0.648 nan 8.210 nan 0.000 0.454 30 F N 2.399 122.370 119.950 0.035 0.000 2.499 30 F HA 0.753 5.285 4.527 0.007 0.000 0.333 30 F C 0.169 175.986 175.800 0.029 0.000 1.138 30 F CA -0.209 57.809 58.000 0.031 0.000 0.945 30 F CB 1.309 40.320 39.000 0.018 0.000 1.181 30 F HN 0.968 nan 8.300 nan 0.000 0.435 31 G N 5.316 113.764 108.800 -0.587 0.000 3.439 31 G HA2 0.062 4.026 3.960 0.006 0.000 0.684 31 G HA3 0.062 4.026 3.960 0.006 0.000 0.684 31 G C -1.636 173.183 174.900 -0.136 0.000 1.005 31 G CA -0.346 44.461 45.100 -0.490 0.000 0.837 31 G HN 1.174 nan 8.290 nan 0.000 0.470 32 H N 1.403 120.326 119.070 -0.246 0.000 3.042 32 H HA 0.724 5.283 4.556 0.006 0.000 0.346 32 H C -1.100 174.158 175.328 -0.117 0.000 1.294 32 H CA -0.452 55.542 56.048 -0.090 0.000 1.141 32 H CB 2.513 32.319 29.762 0.074 0.000 1.872 32 H HN 0.753 nan 8.280 nan 0.000 0.541 33 Q N 2.965 122.489 119.800 -0.461 0.000 2.340 33 Q HA 0.508 4.851 4.340 0.006 0.000 0.276 33 Q C -1.626 174.250 176.000 -0.206 0.000 1.048 33 Q CA -0.677 54.981 55.803 -0.241 0.000 0.832 33 Q CB 2.592 31.163 28.738 -0.279 0.000 1.373 33 Q HN 0.602 nan 8.270 nan 0.000 0.409 34 M N 2.024 121.610 119.600 -0.024 0.000 2.593 34 M HA 0.580 5.064 4.480 0.006 0.000 0.290 34 M C -1.103 174.994 176.300 -0.338 0.000 1.244 34 M CA -0.781 54.422 55.300 -0.162 0.000 0.857 34 M CB 2.936 35.513 32.600 -0.038 0.000 1.738 34 M HN 0.505 nan 8.290 nan 0.000 0.461 35 R N 1.469 121.633 120.500 -0.559 0.000 2.532 35 R HA 0.650 4.994 4.340 0.006 0.000 0.297 35 R C -2.209 173.701 176.300 -0.649 0.000 0.984 35 R CA -0.314 55.509 56.100 -0.461 0.000 0.884 35 R CB 1.333 31.475 30.300 -0.263 0.000 1.182 35 R HN 0.613 nan 8.270 nan 0.000 0.442 36 F N 3.109 123.064 119.950 0.007 0.000 2.403 36 F HA 0.295 4.825 4.527 0.005 0.000 0.355 36 F C 0.448 176.288 175.800 0.066 0.000 1.119 36 F CA -0.957 57.075 58.000 0.054 0.000 1.007 36 F CB 1.478 40.542 39.000 0.106 0.000 1.194 36 F HN 0.368 nan 8.300 nan 0.000 0.443 37 N N 3.861 122.665 118.700 0.172 0.000 2.402 37 N HA 0.038 4.782 4.740 0.006 0.000 0.259 37 N C 0.819 176.424 175.510 0.158 0.000 1.167 37 N CA -0.024 53.105 53.050 0.132 0.000 0.949 37 N CB 0.712 39.249 38.487 0.085 0.000 1.212 37 N HN 0.556 nan 8.380 nan 0.000 0.493 38 L N 3.435 124.751 121.223 0.154 0.000 2.261 38 L HA -0.114 4.229 4.340 0.006 0.000 0.216 38 L C 2.042 179.012 176.870 0.166 0.000 1.114 38 L CA 1.430 56.362 54.840 0.154 0.000 0.777 38 L CB -0.584 41.526 42.059 0.084 0.000 0.910 38 L HN 0.642 nan 8.230 nan 0.000 0.440 39 Q N -1.131 118.744 119.800 0.125 0.000 2.435 39 Q HA -0.128 4.215 4.340 0.006 0.000 0.207 39 Q C 1.110 177.178 176.000 0.114 0.000 0.956 39 Q CA 0.641 56.515 55.803 0.119 0.000 0.917 39 Q CB 0.100 28.891 28.738 0.088 0.000 0.997 39 Q HN 0.489 nan 8.270 nan 0.000 0.497 40 D N -0.180 120.290 120.400 0.115 0.000 2.317 40 D HA 0.080 4.724 4.640 0.006 0.000 0.211 40 D C 0.662 177.031 176.300 0.115 0.000 0.966 40 D CA 0.871 54.934 54.000 0.105 0.000 0.876 40 D CB 0.637 41.499 40.800 0.104 0.000 0.927 40 D HN 0.282 nan 8.370 nan 0.000 0.519 41 G N -0.004 108.879 108.800 0.140 0.000 2.317 41 G HA2 -0.019 3.945 3.960 0.006 0.000 0.445 41 G HA3 -0.019 3.945 3.960 0.006 0.000 0.445 41 G C -1.374 173.626 174.900 0.166 0.000 1.486 41 G CA -1.132 44.059 45.100 0.151 0.000 0.991 41 G HN 0.014 nan 8.290 nan 0.000 0.660 42 F N 3.444 123.409 119.950 0.025 0.000 2.541 42 F HA 0.467 4.997 4.527 0.005 0.000 0.378 42 F C -0.903 174.852 175.800 -0.075 0.000 1.068 42 F CA -1.574 56.408 58.000 -0.030 0.000 1.199 42 F CB 1.163 40.088 39.000 -0.125 0.000 1.091 42 F HN 0.209 nan 8.300 nan 0.000 0.555 43 P HA -0.030 nan 4.420 nan 0.000 0.237 43 P C -0.675 176.304 177.300 -0.534 0.000 1.701 43 P CA 0.149 62.914 63.100 -0.559 0.000 0.955 43 P CB -0.133 31.083 31.700 -0.806 0.000 1.937 44 L N 1.935 123.018 121.223 -0.234 0.000 2.262 44 L HA 0.203 4.547 4.340 0.006 0.000 0.288 44 L C 0.058 176.843 176.870 -0.142 0.000 1.035 44 L CA -0.704 54.022 54.840 -0.191 0.000 0.820 44 L CB 1.269 43.241 42.059 -0.145 0.000 1.204 44 L HN -0.186 nan 8.230 nan 0.000 0.424 45 V N 4.771 124.524 119.914 -0.267 0.000 2.742 45 V HA -0.122 4.002 4.120 0.006 0.000 0.302 45 V C 1.613 177.717 176.094 0.016 0.000 1.133 45 V CA 1.496 63.654 62.300 -0.236 0.000 1.284 45 V CB 0.309 31.827 31.823 -0.508 0.000 0.850 45 V HN 1.026 nan 8.190 nan 0.000 0.494 46 T N -0.283 114.311 114.554 0.066 0.000 3.014 46 T HA -0.057 4.297 4.350 0.006 0.000 0.250 46 T C 1.407 176.184 174.700 0.129 0.000 1.060 46 T CA 0.534 62.701 62.100 0.112 0.000 1.040 46 T CB -0.132 68.801 68.868 0.108 0.000 0.971 46 T HN 0.776 nan 8.240 nan 0.000 0.497 47 T N 0.628 115.231 114.554 0.081 0.000 3.163 47 T HA 0.177 4.531 4.350 0.006 0.000 0.260 47 T C 0.357 175.064 174.700 0.013 0.000 1.156 47 T CA -0.118 61.998 62.100 0.028 0.000 1.072 47 T CB -0.737 68.107 68.868 -0.040 0.000 0.937 47 T HN 0.824 nan 8.240 nan 0.000 0.528 48 K N -0.177 120.232 120.400 0.014 0.000 2.580 48 K HA 0.340 4.664 4.320 0.006 0.000 0.258 48 K C -1.112 175.467 176.600 -0.035 0.000 0.936 48 K CA -1.008 55.276 56.287 -0.005 0.000 0.852 48 K CB 1.412 33.886 32.500 -0.044 0.000 1.329 48 K HN -0.005 nan 8.250 nan 0.000 0.430 49 R N 2.513 122.990 120.500 -0.038 0.000 2.522 49 R HA 0.214 4.558 4.340 0.006 0.000 0.284 49 R C -1.173 175.084 176.300 -0.072 0.000 1.032 49 R CA 0.064 56.128 56.100 -0.060 0.000 1.049 49 R CB 0.313 30.551 30.300 -0.104 0.000 0.956 49 R HN 0.730 nan 8.270 nan 0.000 0.422 50 C N 3.511 122.783 119.300 -0.047 0.000 2.547 50 C HA 0.435 4.899 4.460 0.006 0.000 0.313 50 C C -1.099 173.797 174.990 -0.158 0.000 1.191 50 C CA -0.868 58.080 59.018 -0.117 0.000 1.474 50 C CB 1.261 28.832 27.740 -0.281 0.000 2.081 50 C HN 0.881 nan 8.230 nan 0.000 0.476 51 H N 1.196 120.403 119.070 0.228 0.000 2.457 51 H HA 0.453 5.013 4.556 0.007 0.000 0.335 51 H C 0.500 175.936 175.328 0.180 0.000 1.115 51 H CA -0.583 55.563 56.048 0.163 0.000 1.219 51 H CB 0.962 30.808 29.762 0.140 0.000 1.471 51 H HN 0.528 nan 8.280 nan 0.000 0.491 52 L N 1.753 123.080 121.223 0.172 0.000 2.607 52 L HA 0.198 4.542 4.340 0.006 0.000 0.228 52 L C 2.467 179.401 176.870 0.107 0.000 1.123 52 L CA 0.115 55.011 54.840 0.094 0.000 0.890 52 L CB -0.049 41.971 42.059 -0.065 0.000 1.103 52 L HN 0.611 nan 8.230 nan 0.000 0.468 53 R N 0.705 121.324 120.500 0.199 0.000 2.115 53 R HA -0.213 4.131 4.340 0.006 0.000 0.239 53 R C 2.269 178.719 176.300 0.251 0.000 1.133 53 R CA 2.369 58.662 56.100 0.323 0.000 0.935 53 R CB -0.102 30.342 30.300 0.240 0.000 0.853 53 R HN 0.221 nan 8.270 nan 0.000 0.433 54 S N 0.402 116.163 115.700 0.102 0.000 2.383 54 S HA -0.083 4.391 4.470 0.006 0.000 0.227 54 S C 1.882 176.490 174.600 0.013 0.000 1.026 54 S CA 0.965 59.185 58.200 0.033 0.000 0.981 54 S CB -0.153 62.987 63.200 -0.100 0.000 0.818 54 S HN 0.253 nan 8.310 nan 0.000 0.472 55 I N 1.832 122.384 120.570 -0.030 0.000 2.226 55 I HA -0.131 4.043 4.170 0.006 0.000 0.245 55 I C 2.071 178.154 176.117 -0.057 0.000 1.100 55 I CA 1.119 62.392 61.300 -0.045 0.000 1.374 55 I CB -1.225 36.778 38.000 0.006 0.000 1.057 55 I HN 0.279 nan 8.210 nan 0.000 0.413 56 I N -0.268 120.278 120.570 -0.041 0.000 2.163 56 I HA -0.324 3.850 4.170 0.006 0.000 0.240 56 I C 2.553 178.701 176.117 0.052 0.000 1.081 56 I CA 1.372 62.605 61.300 -0.112 0.000 1.353 56 I CB -0.622 37.273 38.000 -0.174 0.000 1.054 56 I HN 0.232 nan 8.210 nan 0.000 0.407 57 H N 0.082 119.293 119.070 0.235 0.000 2.352 57 H HA -0.233 4.327 4.556 0.007 0.000 0.299 57 H C 2.252 177.691 175.328 0.184 0.000 1.097 57 H CA 1.908 58.121 56.048 0.275 0.000 1.311 57 H CB -0.014 29.799 29.762 0.085 0.000 1.377 57 H HN 0.348 nan 8.280 nan 0.000 0.504 58 E N 0.450 120.716 120.200 0.110 0.000 2.058 58 E HA -0.210 4.144 4.350 0.006 0.000 0.194 58 E C 2.080 178.451 176.600 -0.382 0.000 0.997 58 E CA 1.091 57.414 56.400 -0.128 0.000 0.801 58 E CB -0.082 29.488 29.700 -0.217 0.000 0.746 58 E HN 0.294 nan 8.360 nan 0.000 0.450 59 L N 0.927 121.999 121.223 -0.253 0.000 2.046 59 L HA -0.147 4.197 4.340 0.006 0.000 0.208 59 L C 2.194 179.092 176.870 0.046 0.000 1.077 59 L CA 1.473 56.232 54.840 -0.135 0.000 0.747 59 L CB -0.349 41.661 42.059 -0.082 0.000 0.896 59 L HN 0.223 nan 8.230 nan 0.000 0.432 60 L N -2.083 119.195 121.223 0.091 0.000 2.083 60 L HA -0.230 4.114 4.340 0.006 0.000 0.209 60 L C 2.373 179.297 176.870 0.091 0.000 1.083 60 L CA 1.531 56.458 54.840 0.146 0.000 0.752 60 L CB -0.782 41.397 42.059 0.200 0.000 0.899 60 L HN 0.536 nan 8.230 nan 0.000 0.433 61 W N 0.532 121.733 121.300 -0.165 0.000 2.388 61 W HA -0.187 4.477 4.660 0.006 0.000 0.294 61 W C 2.186 178.673 176.519 -0.054 0.000 1.212 61 W CA 1.024 58.244 57.345 -0.207 0.000 1.271 61 W CB -0.226 29.164 29.460 -0.116 0.000 1.126 61 W HN -0.032 nan 8.180 nan 0.000 0.535 62 F N 0.648 120.522 119.950 -0.128 0.000 2.102 62 F HA -0.168 4.363 4.527 0.006 0.000 0.298 62 F C 2.286 177.974 175.800 -0.188 0.000 1.105 62 F CA 1.361 59.084 58.000 -0.462 0.000 1.239 62 F CB -1.508 37.076 39.000 -0.694 0.000 0.991 62 F HN -0.161 nan 8.300 nan 0.000 0.474 63 L N -0.553 120.856 121.223 0.310 0.000 2.191 63 L HA -0.205 4.139 4.340 0.006 0.000 0.212 63 L C 2.329 179.357 176.870 0.263 0.000 1.103 63 L CA 0.864 55.973 54.840 0.448 0.000 0.769 63 L CB -0.576 41.775 42.059 0.486 0.000 0.908 63 L HN 0.140 nan 8.230 nan 0.000 0.438 64 Q N -0.118 119.719 119.800 0.062 0.000 2.378 64 Q HA 0.010 4.354 4.340 0.006 0.000 0.205 64 Q C 1.705 177.619 176.000 -0.142 0.000 0.954 64 Q CA 0.953 56.718 55.803 -0.063 0.000 0.901 64 Q CB 0.074 28.752 28.738 -0.100 0.000 0.981 64 Q HN 0.575 nan 8.270 nan 0.000 0.483 65 G N 2.616 111.317 108.800 -0.165 0.000 2.143 65 G HA2 -0.223 3.741 3.960 0.006 0.000 0.248 65 G HA3 -0.223 3.741 3.960 0.006 0.000 0.248 65 G C -0.447 174.277 174.900 -0.294 0.000 0.991 65 G CA 0.474 45.453 45.100 -0.203 0.000 0.689 65 G HN 0.457 nan 8.290 nan 0.000 0.522 66 D N -0.206 119.957 120.400 -0.396 0.000 2.168 66 D HA 0.542 5.186 4.640 0.006 0.000 0.246 66 D C 1.046 177.008 176.300 -0.563 0.000 1.050 66 D CA -0.019 53.779 54.000 -0.336 0.000 0.857 66 D CB 1.225 41.933 40.800 -0.154 0.000 1.169 66 D HN 0.389 nan 8.370 nan 0.000 0.453 67 T N -1.399 112.969 114.554 -0.311 0.000 3.129 67 T HA 0.080 4.434 4.350 0.006 0.000 0.267 67 T C 0.482 175.254 174.700 0.121 0.000 1.018 67 T CA -0.688 61.255 62.100 -0.260 0.000 0.903 67 T CB -0.281 68.426 68.868 -0.268 0.000 1.067 67 T HN 0.412 nan 8.240 nan 0.000 0.549 68 N N 2.134 120.941 118.700 0.179 0.000 2.479 68 N HA 0.200 4.944 4.740 0.006 0.000 0.285 68 N C 1.139 176.811 175.510 0.270 0.000 1.075 68 N CA -0.481 52.671 53.050 0.170 0.000 0.967 68 N CB 1.381 39.922 38.487 0.090 0.000 1.137 68 N HN 0.470 nan 8.380 nan 0.000 0.472 69 I N 1.090 121.677 120.570 0.029 0.000 3.456 69 I HA 0.043 4.217 4.170 0.006 0.000 0.291 69 I C 1.680 177.609 176.117 -0.313 0.000 1.307 69 I CA 0.072 61.209 61.300 -0.272 0.000 1.333 69 I CB -0.326 37.380 38.000 -0.491 0.000 1.032 69 I HN 0.384 nan 8.210 nan 0.000 0.506 70 A N 2.204 124.969 122.820 -0.091 0.000 1.896 70 A HA -0.333 3.991 4.320 0.006 0.000 0.220 70 A C 2.295 179.864 177.584 -0.025 0.000 1.206 70 A CA 2.387 54.404 52.037 -0.034 0.000 0.647 70 A CB -1.332 17.699 19.000 0.051 0.000 0.828 70 A HN 0.708 nan 8.150 nan 0.000 0.455 71 Y N 0.500 120.763 120.300 -0.060 0.000 2.165 71 Y HA -0.191 4.362 4.550 0.006 0.000 0.286 71 Y C 1.984 177.758 175.900 -0.209 0.000 1.155 71 Y CA 1.974 60.034 58.100 -0.067 0.000 1.164 71 Y CB -0.321 38.184 38.460 0.076 0.000 0.978 71 Y HN 0.239 nan 8.280 nan 0.000 0.513 72 L N -0.929 120.034 121.223 -0.433 0.000 2.046 72 L HA -0.261 4.083 4.340 0.006 0.000 0.208 72 L C 2.420 179.082 176.870 -0.347 0.000 1.077 72 L CA 1.798 56.315 54.840 -0.539 0.000 0.747 72 L CB -0.827 40.870 42.059 -0.603 0.000 0.896 72 L HN 0.364 nan 8.230 nan 0.000 0.432 73 H N -0.445 118.434 119.070 -0.318 0.000 2.423 73 H HA -0.150 4.410 4.556 0.006 0.000 0.297 73 H C 2.095 177.256 175.328 -0.278 0.000 1.075 73 H CA 0.848 56.748 56.048 -0.247 0.000 1.342 73 H CB 0.276 29.944 29.762 -0.156 0.000 1.395 73 H HN 0.388 nan 8.280 nan 0.000 0.530 74 E N 0.554 120.642 120.200 -0.186 0.000 2.204 74 E HA -0.140 4.214 4.350 0.006 0.000 0.195 74 E C 0.640 177.022 176.600 -0.362 0.000 0.990 74 E CA 1.034 57.291 56.400 -0.238 0.000 0.821 74 E CB 0.080 29.643 29.700 -0.229 0.000 0.750 74 E HN 0.518 nan 8.360 nan 0.000 0.477 75 N N 0.356 118.720 118.700 -0.560 0.000 2.275 75 N HA 0.090 4.834 4.740 0.006 0.000 0.236 75 N C -0.808 174.386 175.510 -0.527 0.000 1.154 75 N CA -0.079 52.559 53.050 -0.686 0.000 0.866 75 N CB 0.360 38.061 38.487 -1.309 0.000 1.093 75 N HN 0.078 nan 8.380 nan 0.000 0.515 76 N N 0.384 118.877 118.700 -0.344 0.000 2.725 76 N HA -0.188 4.556 4.740 0.006 0.000 0.251 76 N C -1.309 174.065 175.510 -0.226 0.000 1.031 76 N CA -0.054 52.849 53.050 -0.245 0.000 0.720 76 N CB -0.448 37.912 38.487 -0.210 0.000 0.930 76 N HN -0.053 nan 8.380 nan 0.000 0.543 77 V N 1.901 121.675 119.914 -0.233 0.000 2.334 77 V HA 0.198 4.322 4.120 0.006 0.000 0.281 77 V C 1.302 177.341 176.094 -0.092 0.000 1.016 77 V CA 0.130 62.322 62.300 -0.181 0.000 0.832 77 V CB 1.297 32.980 31.823 -0.232 0.000 0.999 77 V HN 0.440 nan 8.190 nan 0.000 0.439 78 T N 1.250 115.765 114.554 -0.065 0.000 3.122 78 T HA 0.215 4.568 4.350 0.006 0.000 0.250 78 T C 1.584 176.279 174.700 -0.008 0.000 1.067 78 T CA 0.087 62.179 62.100 -0.013 0.000 0.966 78 T CB -0.206 68.631 68.868 -0.051 0.000 1.002 78 T HN 0.384 nan 8.240 nan 0.000 0.542 79 I N -0.230 120.324 120.570 -0.027 0.000 2.143 79 I HA -0.219 3.955 4.170 0.006 0.000 0.245 79 I C 1.631 177.721 176.117 -0.044 0.000 1.068 79 I CA 1.807 63.069 61.300 -0.063 0.000 1.326 79 I CB -0.256 37.703 38.000 -0.069 0.000 1.028 79 I HN 0.415 nan 8.210 nan 0.000 0.412 80 W N 0.505 121.822 121.300 0.028 0.000 3.278 80 W HA 0.079 4.742 4.660 0.006 0.000 0.308 80 W C 1.737 178.302 176.519 0.077 0.000 1.253 80 W CA -0.375 57.071 57.345 0.167 0.000 1.759 80 W CB -0.306 29.222 29.460 0.113 0.000 1.093 80 W HN 0.034 nan 8.180 nan 0.000 0.648 81 D N 0.932 121.424 120.400 0.153 0.000 2.106 81 D HA -0.218 4.425 4.640 0.006 0.000 0.191 81 D C 1.880 178.134 176.300 -0.076 0.000 0.997 81 D CA 1.597 55.647 54.000 0.084 0.000 0.834 81 D CB -0.286 40.549 40.800 0.059 0.000 0.956 81 D HN 0.126 nan 8.370 nan 0.000 0.448 82 E N -0.549 119.446 120.200 -0.342 0.000 2.273 82 E HA -0.182 4.172 4.350 0.006 0.000 0.198 82 E C 1.720 177.874 176.600 -0.745 0.000 1.002 82 E CA 0.853 56.821 56.400 -0.720 0.000 0.828 82 E CB -0.348 28.622 29.700 -1.216 0.000 0.747 82 E HN 0.631 nan 8.360 nan 0.000 0.491 83 W N 0.314 121.698 121.300 0.140 0.000 2.975 83 W HA 0.472 5.136 4.660 0.006 0.000 0.316 83 W C 0.819 177.444 176.519 0.177 0.000 1.131 83 W CA -0.241 57.205 57.345 0.168 0.000 1.624 83 W CB 0.109 29.709 29.460 0.234 0.000 1.038 83 W HN -0.147 nan 8.180 nan 0.000 0.571 84 A N 2.197 125.203 122.820 0.311 0.000 2.386 84 A HA 0.308 4.632 4.320 0.006 0.000 0.248 84 A C 0.368 178.037 177.584 0.141 0.000 1.082 84 A CA 0.013 52.179 52.037 0.216 0.000 0.789 84 A CB 0.013 19.099 19.000 0.143 0.000 1.025 84 A HN 0.247 nan 8.150 nan 0.000 0.490 85 D N 0.036 120.502 120.400 0.110 0.000 2.478 85 D HA 0.157 4.801 4.640 0.006 0.000 0.269 85 D C 0.578 176.915 176.300 0.060 0.000 1.232 85 D CA -0.442 53.606 54.000 0.079 0.000 1.059 85 D CB 0.214 41.053 40.800 0.066 0.000 1.104 85 D HN 0.398 nan 8.370 nan 0.000 0.566 86 E N -0.881 119.347 120.200 0.046 0.000 2.333 86 E HA -0.167 4.187 4.350 0.006 0.000 0.198 86 E C 0.921 177.543 176.600 0.038 0.000 1.007 86 E CA 0.675 57.098 56.400 0.039 0.000 0.845 86 E CB -0.330 29.387 29.700 0.028 0.000 0.766 86 E HN 0.503 nan 8.360 nan 0.000 0.507 87 N N -0.529 118.193 118.700 0.037 0.000 2.336 87 N HA 0.019 4.762 4.740 0.006 0.000 0.189 87 N C 0.689 176.218 175.510 0.031 0.000 1.113 87 N CA 0.784 53.853 53.050 0.031 0.000 0.858 87 N CB 0.581 39.083 38.487 0.026 0.000 0.970 87 N HN 0.155 nan 8.380 nan 0.000 0.471 88 G N -0.011 108.811 108.800 0.037 0.000 2.147 88 G HA2 -0.222 3.742 3.960 0.006 0.000 0.244 88 G HA3 -0.222 3.742 3.960 0.006 0.000 0.244 88 G C -0.693 174.225 174.900 0.031 0.000 1.005 88 G CA 0.080 45.189 45.100 0.015 0.000 0.713 88 G HN 0.354 nan 8.290 nan 0.000 0.515 89 D N -0.716 119.713 120.400 0.049 0.000 2.229 89 D HA 0.613 5.256 4.640 0.006 0.000 0.249 89 D C 1.408 177.756 176.300 0.080 0.000 1.027 89 D CA -0.362 53.669 54.000 0.052 0.000 0.923 89 D CB 1.519 42.337 40.800 0.030 0.000 1.174 89 D HN 0.110 nan 8.370 nan 0.000 0.443 90 L N 0.485 121.745 121.223 0.062 0.000 2.920 90 L HA 0.293 4.637 4.340 0.006 0.000 0.257 90 L C 1.126 178.005 176.870 0.016 0.000 1.150 90 L CA 0.039 54.930 54.840 0.084 0.000 0.959 90 L CB 0.429 42.525 42.059 0.063 0.000 1.321 90 L HN 0.655 nan 8.230 nan 0.000 0.555 91 G N 1.400 110.182 108.800 -0.031 0.000 2.660 91 G HA2 -0.159 3.805 3.960 0.006 0.000 0.247 91 G HA3 -0.159 3.805 3.960 0.006 0.000 0.247 91 G C -2.661 172.158 174.900 -0.136 0.000 1.328 91 G CA -0.536 44.520 45.100 -0.073 0.000 0.884 91 G HN -0.060 nan 8.290 nan 0.000 0.531 92 P HA 0.355 nan 4.420 nan 0.000 0.220 92 P C 0.910 178.048 177.300 -0.270 0.000 1.806 92 P CA 0.436 63.401 63.100 -0.225 0.000 0.976 92 P CB -0.221 31.337 31.700 -0.237 0.000 1.952 93 V N -1.107 118.635 119.914 -0.286 0.000 3.653 93 V HA 0.105 4.228 4.120 0.006 0.000 0.282 93 V C 1.593 177.444 176.094 -0.405 0.000 0.993 93 V CA -0.325 61.755 62.300 -0.367 0.000 0.986 93 V CB -1.001 30.626 31.823 -0.326 0.000 1.249 93 V HN 0.098 nan 8.190 nan 0.000 0.423 94 Y N 1.523 121.602 120.300 -0.368 0.000 1.987 94 Y HA -0.337 4.217 4.550 0.007 0.000 0.222 94 Y C 2.754 178.171 175.900 -0.806 0.000 1.222 94 Y CA 3.009 60.689 58.100 -0.700 0.000 1.007 94 Y CB -1.863 35.790 38.460 -1.345 0.000 0.811 94 Y HN 0.784 nan 8.280 nan 0.000 0.530 95 G N -1.027 107.383 108.800 -0.650 0.000 2.505 95 G HA2 -0.381 3.583 3.960 0.006 0.000 0.220 95 G HA3 -0.381 3.583 3.960 0.006 0.000 0.220 95 G C 1.641 176.405 174.900 -0.226 0.000 1.145 95 G CA 1.625 46.443 45.100 -0.470 0.000 0.761 95 G HN 0.341 nan 8.290 nan 0.000 0.571 96 K N 0.102 120.347 120.400 -0.258 0.000 2.057 96 K HA -0.037 4.286 4.320 0.006 0.000 0.206 96 K C 2.640 179.201 176.600 -0.066 0.000 1.050 96 K CA 1.230 57.407 56.287 -0.183 0.000 0.935 96 K CB -0.249 32.111 32.500 -0.233 0.000 0.715 96 K HN 0.216 nan 8.250 nan 0.000 0.439 97 Q N -0.900 118.889 119.800 -0.018 0.000 2.083 97 Q HA -0.105 4.239 4.340 0.006 0.000 0.198 97 Q C 2.011 178.262 176.000 0.418 0.000 0.969 97 Q CA 1.213 57.115 55.803 0.166 0.000 0.838 97 Q CB -0.497 28.337 28.738 0.161 0.000 0.900 97 Q HN 0.384 nan 8.270 nan 0.000 0.436 98 W N 1.302 122.682 121.300 0.133 0.000 2.358 98 W HA -0.101 4.563 4.660 0.006 0.000 0.303 98 W C 2.070 178.675 176.519 0.143 0.000 1.208 98 W CA 0.884 58.331 57.345 0.171 0.000 1.274 98 W CB -0.138 29.434 29.460 0.187 0.000 1.138 98 W HN 0.120 nan 8.180 nan 0.000 0.515 99 R N -1.324 119.366 120.500 0.315 0.000 2.254 99 R HA 0.333 4.677 4.340 0.006 0.000 0.193 99 R C 0.345 176.705 176.300 0.100 0.000 0.929 99 R CA 0.891 57.092 56.100 0.168 0.000 1.038 99 R CB -0.267 30.062 30.300 0.049 0.000 1.009 99 R HN -0.013 nan 8.270 nan 0.000 0.512 100 A N 0.432 123.302 122.820 0.082 0.000 3.422 100 A HA 0.136 4.460 4.320 0.006 0.000 0.271 100 A C -1.228 176.397 177.584 0.069 0.000 1.104 100 A CA -0.671 51.386 52.037 0.032 0.000 0.899 100 A CB -0.128 18.753 19.000 -0.198 0.000 1.309 100 A HN 0.294 nan 8.150 nan 0.000 0.580 101 W N 2.927 124.245 121.300 0.031 0.000 2.469 101 W HA 0.295 4.959 4.660 0.006 0.000 0.321 101 W C -3.040 173.552 176.519 0.122 0.000 1.415 101 W CA -1.874 55.500 57.345 0.048 0.000 1.308 101 W CB 0.446 29.943 29.460 0.061 0.000 1.368 101 W HN 0.281 nan 8.180 nan 0.000 0.546 102 P HA -0.051 nan 4.420 nan 0.000 0.265 102 P C -0.203 177.334 177.300 0.395 0.000 1.222 102 P CA 0.730 64.081 63.100 0.418 0.000 0.767 102 P CB 0.575 32.369 31.700 0.156 0.000 0.801 103 T N 5.099 119.833 114.554 0.300 0.000 2.781 103 T HA 0.297 4.651 4.350 0.006 0.000 0.305 103 T C -1.616 173.140 174.700 0.093 0.000 1.001 103 T CA -2.439 59.782 62.100 0.203 0.000 0.950 103 T CB 0.140 69.083 68.868 0.124 0.000 0.955 103 T HN 0.140 nan 8.240 nan 0.000 0.471 104 P HA -0.184 nan 4.420 nan 0.000 0.220 104 P C 0.743 178.054 177.300 0.018 0.000 1.144 104 P CA 1.251 64.381 63.100 0.050 0.000 0.808 104 P CB -0.018 31.716 31.700 0.057 0.000 0.763 105 D N -2.853 117.555 120.400 0.012 0.000 2.378 105 D HA 0.037 4.681 4.640 0.006 0.000 0.227 105 D C 1.516 177.797 176.300 -0.032 0.000 1.012 105 D CA 1.056 55.052 54.000 -0.006 0.000 0.905 105 D CB -0.560 40.238 40.800 -0.004 0.000 0.895 105 D HN 0.251 nan 8.370 nan 0.000 0.532 106 G N -0.812 107.954 108.800 -0.057 0.000 2.541 106 G HA2 -0.096 3.868 3.960 0.006 0.000 0.201 106 G HA3 -0.096 3.868 3.960 0.006 0.000 0.201 106 G C 0.642 175.402 174.900 -0.233 0.000 1.026 106 G CA 0.039 45.077 45.100 -0.103 0.000 0.687 106 G HN 0.745 nan 8.290 nan 0.000 0.492 107 A N 0.267 122.953 122.820 -0.224 0.000 2.710 107 A HA 0.844 5.168 4.320 0.006 0.000 0.253 107 A C 0.232 177.512 177.584 -0.506 0.000 1.658 107 A CA 0.149 51.979 52.037 -0.344 0.000 0.851 107 A CB 0.378 19.301 19.000 -0.129 0.000 1.658 107 A HN 0.668 nan 8.150 nan 0.000 0.585 108 H N -1.985 117.121 119.070 0.061 0.000 2.985 108 H HA 0.514 5.074 4.556 0.006 0.000 0.360 108 H C -1.451 173.934 175.328 0.096 0.000 1.221 108 H CA -0.555 55.551 56.048 0.097 0.000 1.121 108 H CB 1.208 31.015 29.762 0.075 0.000 1.854 108 H HN 0.455 nan 8.280 nan 0.000 0.551 109 I N 1.510 122.249 120.570 0.281 0.000 2.362 109 I HA 0.047 4.221 4.170 0.006 0.000 0.289 109 I C -0.164 176.053 176.117 0.166 0.000 0.994 109 I CA -0.618 60.780 61.300 0.162 0.000 1.158 109 I CB 1.488 39.530 38.000 0.070 0.000 1.315 109 I HN 0.366 nan 8.210 nan 0.000 0.451 110 D N 6.196 126.668 120.400 0.121 0.000 2.441 110 D HA 0.130 4.774 4.640 0.006 0.000 0.221 110 D C 0.858 177.224 176.300 0.111 0.000 1.156 110 D CA 0.019 54.097 54.000 0.131 0.000 0.896 110 D CB 0.947 41.818 40.800 0.118 0.000 1.028 110 D HN 0.488 nan 8.370 nan 0.000 0.509 111 Q N 2.729 122.595 119.800 0.110 0.000 2.167 111 Q HA -0.097 4.246 4.340 0.006 0.000 0.202 111 Q C 1.662 177.673 176.000 0.018 0.000 0.970 111 Q CA 0.713 56.529 55.803 0.021 0.000 0.855 111 Q CB 0.445 29.169 28.738 -0.024 0.000 0.911 111 Q HN 0.603 nan 8.270 nan 0.000 0.438 112 I N 0.486 121.130 120.570 0.123 0.000 2.252 112 I HA -0.199 3.975 4.170 0.006 0.000 0.245 112 I C 2.084 178.257 176.117 0.093 0.000 1.102 112 I CA 1.473 62.847 61.300 0.124 0.000 1.385 112 I CB -1.323 36.877 38.000 0.333 0.000 1.064 112 I HN 0.179 nan 8.210 nan 0.000 0.414 113 T N 0.570 115.244 114.554 0.200 0.000 2.821 113 T HA -0.114 4.240 4.350 0.006 0.000 0.267 113 T C 1.919 176.642 174.700 0.038 0.000 1.046 113 T CA 1.745 63.930 62.100 0.141 0.000 1.139 113 T CB -0.272 68.729 68.868 0.222 0.000 0.871 113 T HN 0.339 nan 8.240 nan 0.000 0.454 114 T N 1.972 116.539 114.554 0.022 0.000 2.652 114 T HA -0.103 4.251 4.350 0.006 0.000 0.267 114 T C 2.164 176.832 174.700 -0.053 0.000 1.039 114 T CA 1.124 63.213 62.100 -0.019 0.000 1.153 114 T CB -0.619 68.227 68.868 -0.038 0.000 0.863 114 T HN 0.147 nan 8.240 nan 0.000 0.428 115 V N 1.690 121.557 119.914 -0.079 0.000 2.407 115 V HA -0.115 4.008 4.120 0.006 0.000 0.248 115 V C 2.548 178.542 176.094 -0.166 0.000 1.055 115 V CA 1.142 63.365 62.300 -0.129 0.000 1.049 115 V CB -0.637 31.087 31.823 -0.164 0.000 0.662 115 V HN 0.377 nan 8.190 nan 0.000 0.455 116 L N 0.276 121.412 121.223 -0.144 0.000 2.012 116 L HA -0.199 4.145 4.340 0.006 0.000 0.210 116 L C 2.205 179.015 176.870 -0.101 0.000 1.073 116 L CA 2.230 56.982 54.840 -0.146 0.000 0.748 116 L CB -1.731 40.255 42.059 -0.123 0.000 0.891 116 L HN 0.501 nan 8.230 nan 0.000 0.431 117 N N -0.977 117.684 118.700 -0.065 0.000 2.166 117 N HA -0.206 4.537 4.740 0.006 0.000 0.186 117 N C 1.733 177.211 175.510 -0.052 0.000 1.019 117 N CA 0.770 53.792 53.050 -0.046 0.000 0.856 117 N CB 0.001 38.473 38.487 -0.025 0.000 0.993 117 N HN 0.481 nan 8.380 nan 0.000 0.426 118 Q N 0.665 120.428 119.800 -0.062 0.000 2.079 118 Q HA -0.037 4.307 4.340 0.006 0.000 0.200 118 Q C 2.060 178.022 176.000 -0.063 0.000 0.974 118 Q CA 0.852 56.622 55.803 -0.056 0.000 0.840 118 Q CB -0.015 28.692 28.738 -0.052 0.000 0.898 118 Q HN 0.418 nan 8.270 nan 0.000 0.430 119 L N 0.363 121.531 121.223 -0.092 0.000 2.201 119 L HA -0.188 4.156 4.340 0.006 0.000 0.212 119 L C 2.074 178.900 176.870 -0.074 0.000 1.105 119 L CA 1.194 55.976 54.840 -0.096 0.000 0.775 119 L CB -0.142 41.824 42.059 -0.156 0.000 0.913 119 L HN 0.144 nan 8.230 nan 0.000 0.440 120 K N -0.279 120.081 120.400 -0.067 0.000 2.099 120 K HA 0.011 4.335 4.320 0.006 0.000 0.203 120 K C 1.696 178.272 176.600 -0.040 0.000 1.047 120 K CA 1.156 57.413 56.287 -0.050 0.000 0.963 120 K CB 0.011 32.483 32.500 -0.045 0.000 0.759 120 K HN 0.351 nan 8.250 nan 0.000 0.451 121 N N 0.207 118.884 118.700 -0.038 0.000 2.336 121 N HA -0.088 4.656 4.740 0.006 0.000 0.177 121 N C 0.032 175.524 175.510 -0.031 0.000 1.018 121 N CA 0.699 53.730 53.050 -0.030 0.000 0.878 121 N CB 0.346 38.817 38.487 -0.026 0.000 0.997 121 N HN -0.002 nan 8.380 nan 0.000 0.433 122 D N -0.164 120.215 120.400 -0.035 0.000 2.849 122 D HA 0.138 4.782 4.640 0.006 0.000 0.314 122 D C -2.030 174.247 176.300 -0.039 0.000 1.210 122 D CA -1.973 52.007 54.000 -0.033 0.000 0.756 122 D CB 0.751 41.535 40.800 -0.027 0.000 1.222 122 D HN -0.025 nan 8.370 nan 0.000 0.521 123 P HA -0.076 nan 4.420 nan 0.000 0.226 123 P C 0.304 177.557 177.300 -0.079 0.000 1.146 123 P CA 0.735 63.798 63.100 -0.062 0.000 0.773 123 P CB 0.532 32.190 31.700 -0.070 0.000 0.772 124 D N -0.698 119.663 120.400 -0.065 0.000 2.350 124 D HA 0.007 4.651 4.640 0.006 0.000 0.213 124 D C 0.801 177.085 176.300 -0.026 0.000 1.031 124 D CA 0.291 54.250 54.000 -0.068 0.000 0.861 124 D CB -0.087 40.682 40.800 -0.053 0.000 0.926 124 D HN 0.108 nan 8.370 nan 0.000 0.520 125 S N 0.423 116.115 115.700 -0.014 0.000 2.558 125 S HA -0.009 4.465 4.470 0.006 0.000 0.291 125 S C 1.023 175.646 174.600 0.038 0.000 1.306 125 S CA -0.005 58.199 58.200 0.006 0.000 1.056 125 S CB 0.569 63.768 63.200 -0.002 0.000 0.836 125 S HN 0.093 nan 8.310 nan 0.000 0.504 126 R N 1.925 122.452 120.500 0.045 0.000 2.515 126 R HA 0.169 4.513 4.340 0.006 0.000 0.294 126 R C 0.416 176.749 176.300 0.055 0.000 1.021 126 R CA -0.009 56.134 56.100 0.072 0.000 1.081 126 R CB 0.076 30.415 30.300 0.065 0.000 1.263 126 R HN 0.678 nan 8.270 nan 0.000 0.557 127 R N -0.600 119.920 120.500 0.033 0.000 2.635 127 R HA 0.261 4.605 4.340 0.006 0.000 0.393 127 R C -0.782 175.506 176.300 -0.019 0.000 1.070 127 R CA -0.276 55.829 56.100 0.007 0.000 1.118 127 R CB -0.296 29.999 30.300 -0.008 0.000 1.341 127 R HN -0.009 nan 8.270 nan 0.000 0.628 128 I N 2.288 122.867 120.570 0.016 0.000 2.256 128 I HA 0.322 4.496 4.170 0.006 0.000 0.294 128 I C -0.332 175.783 176.117 -0.002 0.000 1.127 128 I CA -0.240 61.075 61.300 0.025 0.000 1.247 128 I CB 0.264 38.325 38.000 0.101 0.000 1.460 128 I HN 0.307 nan 8.210 nan 0.000 0.511 129 I N 5.428 125.904 120.570 -0.156 0.000 2.730 129 I HA 0.487 4.660 4.170 0.006 0.000 0.298 129 I C -0.691 175.104 176.117 -0.537 0.000 1.089 129 I CA -0.978 60.080 61.300 -0.405 0.000 1.041 129 I CB 2.893 40.601 38.000 -0.486 0.000 1.235 129 I HN 0.005 nan 8.210 nan 0.000 0.423 130 V N 3.466 122.840 119.914 -0.899 0.000 2.483 130 V HA 0.423 4.547 4.120 0.006 0.000 0.297 130 V C -0.397 175.239 176.094 -0.763 0.000 1.027 130 V CA -0.423 61.331 62.300 -0.910 0.000 0.855 130 V CB 1.781 32.671 31.823 -1.554 0.000 0.995 130 V HN 0.755 nan 8.190 nan 0.000 0.424 131 S N 3.333 118.876 115.700 -0.263 0.000 2.482 131 S HA 0.754 5.228 4.470 0.006 0.000 0.303 131 S C 0.613 175.520 174.600 0.512 0.000 1.091 131 S CA 0.238 58.532 58.200 0.156 0.000 1.057 131 S CB 1.937 65.309 63.200 0.287 0.000 1.031 131 S HN 0.980 nan 8.310 nan 0.000 0.485 132 A N 4.221 127.418 122.820 0.628 0.000 2.390 132 A HA 0.262 4.586 4.320 0.006 0.000 0.232 132 A C 0.491 178.309 177.584 0.389 0.000 1.233 132 A CA -0.469 51.898 52.037 0.550 0.000 0.907 132 A CB -0.007 19.366 19.000 0.623 0.000 0.967 132 A HN 0.866 nan 8.150 nan 0.000 0.512 133 W N 2.197 123.706 121.300 0.349 0.000 1.664 133 W HA 0.211 4.875 4.660 0.006 0.000 0.428 133 W C -0.295 176.364 176.519 0.233 0.000 0.726 133 W CA -0.494 56.992 57.345 0.235 0.000 1.774 133 W CB -0.433 29.173 29.460 0.243 0.000 1.801 133 W HN 0.420 nan 8.180 nan 0.000 0.243 134 N N 2.329 120.890 118.700 -0.231 0.000 2.555 134 N HA 0.060 4.804 4.740 0.006 0.000 0.244 134 N C 1.063 176.318 175.510 -0.426 0.000 1.114 134 N CA -0.279 52.454 53.050 -0.528 0.000 0.963 134 N CB 0.893 38.671 38.487 -1.182 0.000 1.276 134 N HN 0.021 nan 8.380 nan 0.000 0.510 135 V N 3.193 122.991 119.914 -0.192 0.000 2.380 135 V HA -0.223 3.901 4.120 0.006 0.000 0.251 135 V C 2.272 178.266 176.094 -0.166 0.000 1.063 135 V CA 2.260 64.456 62.300 -0.174 0.000 1.055 135 V CB -0.719 31.148 31.823 0.074 0.000 0.657 135 V HN 0.839 nan 8.190 nan 0.000 0.455 136 G N -1.001 107.720 108.800 -0.132 0.000 2.598 136 G HA2 -0.106 3.857 3.960 0.006 0.000 0.215 136 G HA3 -0.106 3.857 3.960 0.006 0.000 0.215 136 G C 1.225 176.018 174.900 -0.180 0.000 1.131 136 G CA 0.440 45.469 45.100 -0.118 0.000 0.785 136 G HN 0.612 nan 8.290 nan 0.000 0.539 137 E N -0.373 119.661 120.200 -0.276 0.000 2.562 137 E HA 0.208 4.561 4.350 0.006 0.000 0.214 137 E C 2.050 178.482 176.600 -0.280 0.000 0.979 137 E CA -0.374 55.861 56.400 -0.274 0.000 1.002 137 E CB 0.302 29.797 29.700 -0.343 0.000 1.048 137 E HN 0.326 nan 8.360 nan 0.000 0.488 138 L N 2.458 123.482 121.223 -0.331 0.000 2.051 138 L HA -0.253 4.090 4.340 0.006 0.000 0.214 138 L C 2.394 179.131 176.870 -0.221 0.000 1.076 138 L CA 1.852 56.479 54.840 -0.354 0.000 0.758 138 L CB -0.649 41.157 42.059 -0.421 0.000 0.890 138 L HN 0.232 nan 8.230 nan 0.000 0.433 139 D N 0.099 120.403 120.400 -0.161 0.000 2.309 139 D HA -0.210 4.434 4.640 0.006 0.000 0.212 139 D C 1.594 177.842 176.300 -0.087 0.000 0.968 139 D CA 1.149 55.088 54.000 -0.101 0.000 0.882 139 D CB -0.128 40.628 40.800 -0.073 0.000 0.918 139 D HN 0.374 nan 8.370 nan 0.000 0.503 140 K N -0.739 119.594 120.400 -0.111 0.000 2.361 140 K HA 0.199 4.523 4.320 0.006 0.000 0.194 140 K C 0.874 177.420 176.600 -0.090 0.000 1.032 140 K CA -0.156 56.077 56.287 -0.090 0.000 1.048 140 K CB 0.425 32.863 32.500 -0.103 0.000 0.842 140 K HN 0.167 nan 8.250 nan 0.000 0.526 141 M N 0.220 119.748 119.600 -0.121 0.000 2.242 141 M HA 0.114 4.598 4.480 0.006 0.000 0.344 141 M C 1.214 177.493 176.300 -0.035 0.000 1.140 141 M CA -0.176 55.060 55.300 -0.107 0.000 1.160 141 M CB 1.241 33.734 32.600 -0.178 0.000 1.491 141 M HN 0.052 nan 8.290 nan 0.000 0.459 142 A N 2.579 125.421 122.820 0.037 0.000 2.066 142 A HA 0.174 4.498 4.320 0.006 0.000 0.218 142 A C 0.342 177.947 177.584 0.035 0.000 1.157 142 A CA 1.170 53.277 52.037 0.117 0.000 0.670 142 A CB 0.125 19.288 19.000 0.272 0.000 0.804 142 A HN 0.559 nan 8.150 nan 0.000 0.453 143 L N -2.277 118.938 121.223 -0.013 0.000 2.505 143 L HA 0.617 4.961 4.340 0.006 0.000 0.259 143 L C -0.209 176.605 176.870 -0.094 0.000 0.952 143 L CA -0.434 54.328 54.840 -0.129 0.000 0.840 143 L CB 1.612 43.513 42.059 -0.263 0.000 1.358 143 L HN 0.119 nan 8.230 nan 0.000 0.409 144 A N 4.051 126.824 122.820 -0.080 0.000 2.450 144 A HA 0.649 4.973 4.320 0.006 0.000 0.255 144 A C -2.345 175.270 177.584 0.051 0.000 1.096 144 A CA -1.019 50.980 52.037 -0.064 0.000 0.778 144 A CB -0.626 18.409 19.000 0.058 0.000 1.031 144 A HN 0.503 nan 8.150 nan 0.000 0.494 145 P HA 0.025 nan 4.420 nan 0.000 0.262 145 P C 0.619 178.163 177.300 0.407 0.000 1.182 145 P CA -0.196 62.968 63.100 0.107 0.000 0.761 145 P CB 0.564 32.300 31.700 0.060 0.000 0.795 146 C N 3.798 123.312 119.300 0.357 0.000 2.564 146 C HA 0.010 4.474 4.460 0.006 0.000 0.281 146 C C 1.008 176.105 174.990 0.179 0.000 1.314 146 C CA 0.448 59.566 59.018 0.167 0.000 1.706 146 C CB -1.084 26.613 27.740 -0.071 0.000 2.109 146 C HN 0.495 nan 8.230 nan 0.000 0.502 147 H N 0.797 120.224 119.070 0.595 0.000 3.014 147 H HA 0.377 4.937 4.556 0.007 0.000 0.266 147 H C 0.984 176.723 175.328 0.684 0.000 1.455 147 H CA 0.467 56.818 56.048 0.506 0.000 1.402 147 H CB 0.234 30.272 29.762 0.459 0.000 1.626 147 H HN 0.530 nan 8.280 nan 0.000 0.520 148 A N 3.023 126.232 122.820 0.649 0.000 2.119 148 A HA 0.069 4.393 4.320 0.006 0.000 0.216 148 A C 0.248 178.287 177.584 0.759 0.000 1.152 148 A CA 0.530 52.984 52.037 0.694 0.000 0.708 148 A CB 0.129 19.423 19.000 0.490 0.000 0.805 148 A HN 0.455 nan 8.150 nan 0.000 0.460 149 F N -0.681 119.546 119.950 0.463 0.000 2.669 149 F HA 0.485 5.015 4.527 0.006 0.000 0.315 149 F C -2.092 173.916 175.800 0.346 0.000 1.109 149 F CA -2.261 55.933 58.000 0.324 0.000 1.028 149 F CB 0.684 39.778 39.000 0.156 0.000 1.287 149 F HN 0.151 nan 8.300 nan 0.000 0.452 150 F N 3.089 122.979 119.950 -0.100 0.000 2.588 150 F HA 0.750 5.281 4.527 0.006 0.000 0.310 150 F C -1.415 174.176 175.800 -0.347 0.000 1.082 150 F CA -0.921 56.997 58.000 -0.137 0.000 0.929 150 F CB 1.783 40.694 39.000 -0.148 0.000 1.254 150 F HN 0.713 nan 8.300 nan 0.000 0.455 151 Q N 2.005 121.728 119.800 -0.128 0.000 2.375 151 Q HA 0.619 4.963 4.340 0.006 0.000 0.271 151 Q C -2.143 173.734 176.000 -0.205 0.000 1.074 151 Q CA -0.665 55.045 55.803 -0.155 0.000 0.808 151 Q CB 2.324 31.069 28.738 0.012 0.000 1.327 151 Q HN 0.733 nan 8.270 nan 0.000 0.441 152 F N 1.786 121.796 119.950 0.099 0.000 2.497 152 F HA 0.598 5.128 4.527 0.006 0.000 0.331 152 F C -0.652 175.265 175.800 0.196 0.000 1.060 152 F CA -0.516 57.573 58.000 0.148 0.000 0.989 152 F CB 1.440 40.498 39.000 0.097 0.000 1.245 152 F HN 0.539 nan 8.300 nan 0.000 0.486 153 Y N 0.221 120.666 120.300 0.243 0.000 2.552 153 Y HA 0.688 5.241 4.550 0.005 0.000 0.337 153 Y C -2.111 173.860 175.900 0.117 0.000 1.094 153 Y CA -1.070 57.109 58.100 0.131 0.000 1.028 153 Y CB 1.593 40.102 38.460 0.083 0.000 1.321 153 Y HN 0.343 nan 8.280 nan 0.000 0.456 154 V N 4.277 123.929 119.914 -0.437 0.000 2.577 154 V HA 0.937 5.061 4.120 0.006 0.000 0.303 154 V C -0.901 174.872 176.094 -0.535 0.000 1.042 154 V CA -0.217 61.886 62.300 -0.329 0.000 0.872 154 V CB 1.321 33.044 31.823 -0.165 0.000 0.998 154 V HN 0.987 nan 8.190 nan 0.000 0.423 155 A N 2.857 125.516 122.820 -0.267 0.000 2.437 155 A HA 0.712 5.036 4.320 0.006 0.000 0.293 155 A C -0.409 177.151 177.584 -0.040 0.000 1.038 155 A CA -0.502 51.437 52.037 -0.164 0.000 0.708 155 A CB 0.958 19.929 19.000 -0.047 0.000 1.251 155 A HN 0.888 nan 8.150 nan 0.000 0.409 156 D N 1.831 122.209 120.400 -0.036 0.000 2.689 156 D HA -0.194 4.449 4.640 0.006 0.000 0.237 156 D C 1.138 177.434 176.300 -0.005 0.000 1.148 156 D CA 2.485 56.479 54.000 -0.010 0.000 0.656 156 D CB -1.336 39.471 40.800 0.011 0.000 1.050 156 D HN 2.152 nan 8.370 nan 0.000 0.426 157 G N -0.265 108.523 108.800 -0.019 0.000 2.187 157 G HA2 -0.377 3.586 3.960 0.006 0.000 0.261 157 G HA3 -0.377 3.586 3.960 0.006 0.000 0.261 157 G C 0.189 175.091 174.900 0.004 0.000 1.000 157 G CA 1.031 46.125 45.100 -0.010 0.000 0.718 157 G HN 0.529 nan 8.290 nan 0.000 0.519 158 K N -0.614 119.794 120.400 0.013 0.000 2.292 158 K HA 0.635 4.959 4.320 0.006 0.000 0.257 158 K C -0.648 175.989 176.600 0.061 0.000 0.940 158 K CA -1.111 55.200 56.287 0.040 0.000 0.811 158 K CB 2.365 34.902 32.500 0.060 0.000 1.120 158 K HN 0.090 nan 8.250 nan 0.000 0.428 159 L N 1.952 123.221 121.223 0.076 0.000 2.257 159 L HA 0.307 4.650 4.340 0.006 0.000 0.290 159 L C -0.727 176.268 176.870 0.208 0.000 1.044 159 L CA 0.380 55.301 54.840 0.134 0.000 0.810 159 L CB 1.267 43.391 42.059 0.109 0.000 1.193 159 L HN 0.511 nan 8.230 nan 0.000 0.425 160 S N 3.575 119.450 115.700 0.293 0.000 2.638 160 S HA 0.730 5.203 4.470 0.006 0.000 0.298 160 S C -1.186 173.593 174.600 0.298 0.000 1.111 160 S CA -0.574 57.798 58.200 0.285 0.000 1.027 160 S CB 1.548 64.923 63.200 0.292 0.000 1.064 160 S HN 0.840 nan 8.310 nan 0.000 0.525 161 C N 2.114 121.532 119.300 0.196 0.000 2.891 161 C HA 0.642 5.106 4.460 0.006 0.000 0.342 161 C C -1.303 173.727 174.990 0.068 0.000 1.126 161 C CA -0.389 58.641 59.018 0.020 0.000 1.322 161 C CB 0.985 28.686 27.740 -0.066 0.000 1.763 161 C HN 0.976 nan 8.230 nan 0.000 0.491 162 Q N 3.774 123.554 119.800 -0.032 0.000 2.333 162 Q HA 0.733 5.077 4.340 0.006 0.000 0.267 162 Q C -1.568 174.441 176.000 0.015 0.000 1.012 162 Q CA -0.626 55.135 55.803 -0.070 0.000 0.824 162 Q CB 1.790 30.481 28.738 -0.079 0.000 1.290 162 Q HN 0.808 nan 8.270 nan 0.000 0.449 163 L N 4.111 125.302 121.223 -0.054 0.000 2.334 163 L HA 0.501 4.845 4.340 0.006 0.000 0.276 163 L C -1.940 174.851 176.870 -0.132 0.000 1.014 163 L CA -0.505 54.318 54.840 -0.028 0.000 0.815 163 L CB 1.454 43.435 42.059 -0.130 0.000 1.268 163 L HN 0.724 nan 8.230 nan 0.000 0.428 164 Y N 3.893 124.157 120.300 -0.061 0.000 2.342 164 Y HA 0.456 5.010 4.550 0.006 0.000 0.338 164 Y C -0.503 175.337 175.900 -0.099 0.000 0.965 164 Y CA -0.221 57.769 58.100 -0.183 0.000 1.159 164 Y CB 1.054 39.426 38.460 -0.147 0.000 1.157 164 Y HN 0.732 nan 8.280 nan 0.000 0.486 165 Q N 6.745 126.203 119.800 -0.571 0.000 2.368 165 Q HA 0.260 4.604 4.340 0.006 0.000 0.263 165 Q C 0.797 176.628 176.000 -0.282 0.000 1.009 165 Q CA -0.702 55.017 55.803 -0.140 0.000 0.818 165 Q CB 0.931 29.744 28.738 0.125 0.000 1.239 165 Q HN 0.979 nan 8.270 nan 0.000 0.464 166 R N 1.475 121.991 120.500 0.027 0.000 2.148 166 R HA 0.062 4.406 4.340 0.006 0.000 0.227 166 R C 0.293 176.663 176.300 0.116 0.000 1.103 166 R CA 0.793 56.952 56.100 0.098 0.000 0.983 166 R CB 0.245 30.616 30.300 0.119 0.000 0.874 166 R HN 0.298 nan 8.270 nan 0.000 0.451 167 S N -0.695 115.097 115.700 0.153 0.000 2.575 167 S HA 0.463 4.937 4.470 0.006 0.000 0.278 167 S C -1.731 173.003 174.600 0.224 0.000 1.139 167 S CA -0.782 57.561 58.200 0.238 0.000 0.954 167 S CB 1.943 65.304 63.200 0.269 0.000 1.054 167 S HN 0.368 nan 8.310 nan 0.000 0.483 168 C N 4.621 123.992 119.300 0.118 0.000 2.505 168 C HA 0.575 5.039 4.460 0.006 0.000 0.342 168 C C -1.054 173.668 174.990 -0.446 0.000 1.121 168 C CA -0.653 58.376 59.018 0.018 0.000 1.306 168 C CB 0.690 28.599 27.740 0.282 0.000 1.897 168 C HN 0.952 nan 8.230 nan 0.000 0.446 169 D N 4.527 124.855 120.400 -0.121 0.000 2.393 169 D HA 0.161 4.804 4.640 0.006 0.000 0.232 169 D C 1.134 177.483 176.300 0.081 0.000 1.192 169 D CA 0.100 54.113 54.000 0.023 0.000 0.882 169 D CB 1.346 42.405 40.800 0.432 0.000 1.038 169 D HN 0.467 nan 8.370 nan 0.000 0.499 170 V N 4.630 124.540 119.914 -0.005 0.000 2.332 170 V HA -0.229 3.895 4.120 0.006 0.000 0.248 170 V C 2.013 178.206 176.094 0.165 0.000 1.055 170 V CA 1.583 63.889 62.300 0.010 0.000 1.038 170 V CB -0.752 31.004 31.823 -0.112 0.000 0.651 170 V HN 0.593 nan 8.190 nan 0.000 0.450 171 F N -0.611 119.419 119.950 0.133 0.000 2.149 171 F HA -0.064 4.467 4.527 0.006 0.000 0.294 171 F C 1.980 177.833 175.800 0.088 0.000 1.095 171 F CA 1.543 59.623 58.000 0.133 0.000 1.276 171 F CB -0.007 39.053 39.000 0.098 0.000 1.023 171 F HN 0.037 nan 8.300 nan 0.000 0.480 172 L N -0.074 121.223 121.223 0.123 0.000 2.145 172 L HA 0.269 4.613 4.340 0.006 0.000 0.201 172 L C 2.489 179.442 176.870 0.138 0.000 1.075 172 L CA 1.870 56.742 54.840 0.055 0.000 0.773 172 L CB -1.385 40.851 42.059 0.294 0.000 0.936 172 L HN 0.249 nan 8.230 nan 0.000 0.451 173 G N -1.367 107.561 108.800 0.214 0.000 2.437 173 G HA2 -0.134 3.829 3.960 0.006 0.000 0.212 173 G HA3 -0.134 3.829 3.960 0.006 0.000 0.212 173 G C 1.515 176.530 174.900 0.192 0.000 1.174 173 G CA 0.495 45.757 45.100 0.270 0.000 0.811 173 G HN 0.259 nan 8.290 nan 0.000 0.537 174 L N 1.930 123.208 121.223 0.092 0.000 2.051 174 L HA -0.022 4.322 4.340 0.006 0.000 0.214 174 L C -0.025 176.737 176.870 -0.180 0.000 1.076 174 L CA 2.095 56.922 54.840 -0.023 0.000 0.758 174 L CB -1.032 40.992 42.059 -0.058 0.000 0.890 174 L HN 0.112 nan 8.230 nan 0.000 0.433 175 P HA -0.152 nan 4.420 nan 0.000 0.216 175 P C 1.478 178.507 177.300 -0.451 0.000 1.150 175 P CA 1.552 64.288 63.100 -0.607 0.000 0.837 175 P CB -0.123 31.065 31.700 -0.854 0.000 0.786 176 F N -0.341 119.538 119.950 -0.118 0.000 2.163 176 F HA -0.065 4.466 4.527 0.007 0.000 0.297 176 F C 2.008 177.792 175.800 -0.026 0.000 1.094 176 F CA 1.211 59.177 58.000 -0.056 0.000 1.290 176 F CB -1.738 37.264 39.000 0.004 0.000 1.017 176 F HN -0.061 nan 8.300 nan 0.000 0.483 177 N N 0.544 119.368 118.700 0.205 0.000 2.104 177 N HA -0.177 4.567 4.740 0.006 0.000 0.190 177 N C 1.882 177.431 175.510 0.066 0.000 1.024 177 N CA 1.381 54.517 53.050 0.143 0.000 0.853 177 N CB -0.282 38.360 38.487 0.258 0.000 1.008 177 N HN 0.191 nan 8.380 nan 0.000 0.424 178 I N 1.066 121.609 120.570 -0.045 0.000 2.226 178 I HA -0.232 3.941 4.170 0.006 0.000 0.245 178 I C 2.502 178.420 176.117 -0.332 0.000 1.100 178 I CA 0.824 62.035 61.300 -0.148 0.000 1.374 178 I CB -0.357 37.434 38.000 -0.348 0.000 1.057 178 I HN 0.172 nan 8.210 nan 0.000 0.413 179 A N 0.005 122.680 122.820 -0.241 0.000 1.930 179 A HA -0.180 4.144 4.320 0.006 0.000 0.217 179 A C 2.488 180.036 177.584 -0.060 0.000 1.175 179 A CA 2.038 53.986 52.037 -0.149 0.000 0.627 179 A CB -0.696 18.340 19.000 0.061 0.000 0.815 179 A HN 0.363 nan 8.150 nan 0.000 0.443 180 S N -1.308 114.348 115.700 -0.073 0.000 2.353 180 S HA -0.186 4.288 4.470 0.006 0.000 0.222 180 S C 1.833 176.223 174.600 -0.349 0.000 1.035 180 S CA 1.824 59.929 58.200 -0.158 0.000 1.025 180 S CB -0.562 62.567 63.200 -0.118 0.000 0.902 180 S HN 0.684 nan 8.310 nan 0.000 0.440 181 Y N 1.315 121.397 120.300 -0.363 0.000 2.314 181 Y HA 0.063 4.617 4.550 0.006 0.000 0.293 181 Y C 2.527 178.060 175.900 -0.611 0.000 1.129 181 Y CA 0.536 58.307 58.100 -0.549 0.000 1.201 181 Y CB -0.547 37.434 38.460 -0.798 0.000 0.999 181 Y HN 0.267 nan 8.280 nan 0.000 0.541 182 A N 0.005 122.486 122.820 -0.564 0.000 1.902 182 A HA -0.171 4.153 4.320 0.006 0.000 0.217 182 A C 2.248 179.861 177.584 0.048 0.000 1.181 182 A CA 1.350 53.153 52.037 -0.390 0.000 0.623 182 A CB -0.987 17.578 19.000 -0.724 0.000 0.818 182 A HN 0.509 nan 8.150 nan 0.000 0.443 183 L N -1.004 120.277 121.223 0.097 0.000 1.994 183 L HA -0.179 4.165 4.340 0.006 0.000 0.208 183 L C 2.533 179.407 176.870 0.006 0.000 1.071 183 L CA 1.812 56.710 54.840 0.098 0.000 0.745 183 L CB -0.297 41.677 42.059 -0.141 0.000 0.892 183 L HN 0.482 nan 8.230 nan 0.000 0.431 184 L N -0.654 120.511 121.223 -0.097 0.000 2.079 184 L HA -0.198 4.146 4.340 0.006 0.000 0.210 184 L C 2.301 179.206 176.870 0.059 0.000 1.081 184 L CA 1.685 56.487 54.840 -0.064 0.000 0.752 184 L CB -0.525 41.442 42.059 -0.153 0.000 0.896 184 L HN 0.020 nan 8.230 nan 0.000 0.433 185 V N -0.516 119.456 119.914 0.096 0.000 2.295 185 V HA -0.334 3.790 4.120 0.006 0.000 0.246 185 V C 2.577 178.726 176.094 0.091 0.000 1.049 185 V CA 2.024 64.425 62.300 0.168 0.000 1.024 185 V CB -0.960 30.938 31.823 0.125 0.000 0.648 185 V HN 0.575 nan 8.190 nan 0.000 0.447 186 H N -0.693 118.431 119.070 0.090 0.000 2.352 186 H HA -0.153 4.406 4.556 0.006 0.000 0.299 186 H C 2.395 177.765 175.328 0.070 0.000 1.097 186 H CA 2.205 58.313 56.048 0.100 0.000 1.311 186 H CB -0.138 29.705 29.762 0.135 0.000 1.377 186 H HN 0.378 nan 8.280 nan 0.000 0.504 187 M N -0.615 119.063 119.600 0.130 0.000 2.117 187 M HA -0.179 4.305 4.480 0.006 0.000 0.262 187 M C 2.462 178.769 176.300 0.012 0.000 1.065 187 M CA 1.240 56.528 55.300 -0.020 0.000 1.114 187 M CB -0.069 32.353 32.600 -0.297 0.000 1.361 187 M HN 0.144 nan 8.290 nan 0.000 0.408 188 M N 0.077 119.669 119.600 -0.012 0.000 2.099 188 M HA -0.102 4.381 4.480 0.006 0.000 0.262 188 M C 2.573 178.847 176.300 -0.043 0.000 1.067 188 M CA 1.876 57.132 55.300 -0.074 0.000 1.124 188 M CB -1.361 31.143 32.600 -0.159 0.000 1.353 188 M HN 0.354 nan 8.290 nan 0.000 0.410 189 A N -0.166 122.654 122.820 0.000 0.000 1.892 189 A HA -0.273 4.051 4.320 0.006 0.000 0.218 189 A C 2.132 179.733 177.584 0.028 0.000 1.188 189 A CA 2.255 54.296 52.037 0.006 0.000 0.631 189 A CB -1.003 17.995 19.000 -0.002 0.000 0.822 189 A HN 0.642 nan 8.150 nan 0.000 0.447 190 Q N -1.256 118.589 119.800 0.075 0.000 2.061 190 Q HA -0.246 4.098 4.340 0.006 0.000 0.204 190 Q C 2.018 178.058 176.000 0.067 0.000 0.984 190 Q CA 1.718 57.578 55.803 0.096 0.000 0.846 190 Q CB -0.188 28.654 28.738 0.174 0.000 0.902 190 Q HN 0.603 nan 8.270 nan 0.000 0.421 191 Q N -0.833 119.009 119.800 0.069 0.000 2.439 191 Q HA -0.098 4.246 4.340 0.006 0.000 0.211 191 Q C 1.222 177.214 176.000 -0.014 0.000 0.978 191 Q CA 0.783 56.603 55.803 0.028 0.000 0.897 191 Q CB 0.058 28.804 28.738 0.013 0.000 0.956 191 Q HN 0.448 nan 8.270 nan 0.000 0.483 192 C N -0.044 119.244 119.300 -0.020 0.000 3.125 192 C HA 0.152 4.616 4.460 0.006 0.000 0.284 192 C C -0.082 174.897 174.990 -0.018 0.000 1.386 192 C CA -0.699 58.298 59.018 -0.033 0.000 1.763 192 C CB -0.617 27.087 27.740 -0.060 0.000 2.377 192 C HN 0.482 nan 8.230 nan 0.000 0.620 193 D N 0.818 121.217 120.400 -0.002 0.000 2.751 193 D HA -0.167 4.477 4.640 0.006 0.000 0.233 193 D C -0.306 175.996 176.300 0.003 0.000 1.149 193 D CA 0.758 54.761 54.000 0.004 0.000 0.682 193 D CB -1.059 39.740 40.800 -0.002 0.000 1.068 193 D HN 0.494 nan 8.370 nan 0.000 0.429 194 L N -0.151 121.074 121.223 0.003 0.000 2.332 194 L HA 0.472 4.816 4.340 0.006 0.000 0.269 194 L C 1.075 177.953 176.870 0.014 0.000 1.016 194 L CA -1.071 53.770 54.840 0.003 0.000 0.809 194 L CB 1.107 43.163 42.059 -0.005 0.000 1.280 194 L HN -0.117 nan 8.230 nan 0.000 0.447 195 E N 0.632 120.842 120.200 0.016 0.000 2.312 195 E HA 0.307 4.661 4.350 0.006 0.000 0.259 195 E C -0.790 175.813 176.600 0.006 0.000 1.122 195 E CA -0.520 55.892 56.400 0.020 0.000 0.922 195 E CB 1.820 31.537 29.700 0.028 0.000 1.109 195 E HN 0.308 nan 8.360 nan 0.000 0.442 196 V N -1.006 118.895 119.914 -0.021 0.000 2.465 196 V HA 0.664 4.787 4.120 0.006 0.000 0.279 196 V C 0.656 176.759 176.094 0.016 0.000 1.045 196 V CA -0.124 62.139 62.300 -0.062 0.000 0.938 196 V CB 0.870 32.529 31.823 -0.273 0.000 0.986 196 V HN 0.669 nan 8.190 nan 0.000 0.467 197 G N 3.419 112.256 108.800 0.062 0.000 3.411 197 G HA2 0.331 4.295 3.960 0.006 0.000 0.186 197 G HA3 0.331 4.295 3.960 0.006 0.000 0.186 197 G C -0.517 174.454 174.900 0.118 0.000 1.766 197 G CA -0.325 44.836 45.100 0.102 0.000 0.971 197 G HN 0.717 nan 8.290 nan 0.000 0.590 198 D N -0.341 120.142 120.400 0.139 0.000 2.185 198 D HA 0.419 5.063 4.640 0.006 0.000 0.247 198 D C -1.366 175.065 176.300 0.217 0.000 1.027 198 D CA -0.287 53.800 54.000 0.144 0.000 0.861 198 D CB 2.299 43.138 40.800 0.064 0.000 1.202 198 D HN 0.045 nan 8.370 nan 0.000 0.453 199 F N 2.275 122.301 119.950 0.127 0.000 2.385 199 F HA 0.354 4.884 4.527 0.005 0.000 0.360 199 F C -1.022 174.887 175.800 0.182 0.000 1.122 199 F CA -0.922 57.165 58.000 0.144 0.000 1.090 199 F CB 0.803 39.901 39.000 0.163 0.000 1.150 199 F HN -0.033 nan 8.300 nan 0.000 0.472 200 V N 7.275 126.902 119.914 -0.478 0.000 2.370 200 V HA 0.119 4.242 4.120 0.006 0.000 0.279 200 V C -0.939 174.714 176.094 -0.735 0.000 1.029 200 V CA -0.675 61.341 62.300 -0.473 0.000 0.870 200 V CB 0.956 32.617 31.823 -0.270 0.000 0.984 200 V HN 0.831 nan 8.190 nan 0.000 0.451 201 W N 4.836 125.712 121.300 -0.707 0.000 2.349 201 W HA 0.619 5.283 4.660 0.006 0.000 0.309 201 W C -0.088 176.270 176.519 -0.268 0.000 1.083 201 W CA -0.074 56.978 57.345 -0.489 0.000 1.224 201 W CB 1.484 30.834 29.460 -0.183 0.000 1.256 201 W HN 0.516 nan 8.180 nan 0.000 0.461 202 T N 4.940 118.855 114.554 -1.064 0.000 2.824 202 T HA 0.644 4.998 4.350 0.006 0.000 0.282 202 T C -0.157 173.526 174.700 -1.696 0.000 0.993 202 T CA -0.489 60.994 62.100 -1.028 0.000 0.967 202 T CB 1.345 69.858 68.868 -0.592 0.000 0.960 202 T HN 0.577 nan 8.240 nan 0.000 0.441 203 G N 0.839 108.768 108.800 -1.452 0.000 2.481 203 G HA2 0.647 4.610 3.960 0.006 0.000 0.315 203 G HA3 0.647 4.610 3.960 0.006 0.000 0.315 203 G C 0.390 174.845 174.900 -0.743 0.000 1.231 203 G CA -0.510 43.893 45.100 -1.163 0.000 0.968 203 G HN 0.813 nan 8.290 nan 0.000 0.482 204 G N -0.571 107.898 108.800 -0.552 0.000 2.992 204 G HA2 0.192 4.155 3.960 0.006 0.000 0.195 204 G HA3 0.192 4.155 3.960 0.006 0.000 0.195 204 G C -0.103 174.804 174.900 0.013 0.000 2.032 204 G CA 0.013 44.904 45.100 -0.349 0.000 0.831 204 G HN 0.561 nan 8.290 nan 0.000 0.647 205 D N 1.648 122.238 120.400 0.316 0.000 2.348 205 D HA 0.234 4.878 4.640 0.006 0.000 0.259 205 D C -0.498 175.992 176.300 0.317 0.000 1.296 205 D CA 0.278 54.507 54.000 0.381 0.000 0.931 205 D CB 0.043 41.035 40.800 0.321 0.000 1.067 205 D HN -0.016 nan 8.370 nan 0.000 0.503 206 T N 5.630 120.320 114.554 0.226 0.000 2.756 206 T HA 0.321 4.675 4.350 0.006 0.000 0.290 206 T C -0.050 174.688 174.700 0.064 0.000 0.985 206 T CA -0.730 61.429 62.100 0.098 0.000 0.955 206 T CB 0.918 69.857 68.868 0.119 0.000 0.930 206 T HN 0.438 nan 8.240 nan 0.000 0.451 207 H N 1.683 120.749 119.070 -0.007 0.000 2.977 207 H HA 0.676 5.236 4.556 0.007 0.000 0.350 207 H C -1.707 173.561 175.328 -0.100 0.000 1.238 207 H CA -1.427 54.565 56.048 -0.093 0.000 1.124 207 H CB 1.243 30.888 29.762 -0.194 0.000 1.866 207 H HN 0.361 nan 8.280 nan 0.000 0.550 208 L N 1.950 123.181 121.223 0.013 0.000 2.356 208 L HA 0.297 4.641 4.340 0.006 0.000 0.277 208 L C -0.954 175.892 176.870 -0.041 0.000 0.996 208 L CA -0.937 53.923 54.840 0.034 0.000 0.822 208 L CB 1.510 43.576 42.059 0.010 0.000 1.256 208 L HN 0.487 nan 8.230 nan 0.000 0.413 209 Y N 1.403 121.714 120.300 0.018 0.000 2.397 209 Y HA -0.005 4.549 4.550 0.006 0.000 0.335 209 Y C 1.723 177.528 175.900 -0.158 0.000 1.213 209 Y CA 0.377 58.385 58.100 -0.153 0.000 1.391 209 Y CB 1.304 39.488 38.460 -0.461 0.000 1.293 209 Y HN 0.626 nan 8.280 nan 0.000 0.557 210 S N 1.286 117.012 115.700 0.043 0.000 2.370 210 S HA -0.223 4.251 4.470 0.006 0.000 0.226 210 S C 1.547 176.152 174.600 0.009 0.000 1.033 210 S CA 1.576 59.786 58.200 0.017 0.000 1.011 210 S CB -0.347 62.867 63.200 0.023 0.000 0.852 210 S HN 0.822 nan 8.310 nan 0.000 0.457 211 N N 0.996 119.689 118.700 -0.011 0.000 2.567 211 N HA -0.093 4.650 4.740 0.006 0.000 0.195 211 N C 0.356 175.924 175.510 0.096 0.000 1.242 211 N CA 0.589 53.648 53.050 0.016 0.000 0.884 211 N CB -0.614 37.880 38.487 0.011 0.000 1.007 211 N HN 0.617 nan 8.380 nan 0.000 0.450 212 H N -1.083 117.944 119.070 -0.070 0.000 2.672 212 H HA 0.286 4.846 4.556 0.006 0.000 0.277 212 H C 1.191 176.337 175.328 -0.303 0.000 1.074 212 H CA -0.578 55.301 56.048 -0.282 0.000 1.173 212 H CB 0.612 30.218 29.762 -0.260 0.000 1.558 212 H HN 0.013 nan 8.280 nan 0.000 0.539 213 M N 0.684 120.256 119.600 -0.047 0.000 2.117 213 M HA -0.147 4.336 4.480 0.006 0.000 0.262 213 M C 1.328 177.594 176.300 -0.056 0.000 1.065 213 M CA 1.314 56.558 55.300 -0.093 0.000 1.114 213 M CB -0.491 32.109 32.600 -0.001 0.000 1.361 213 M HN 0.312 nan 8.290 nan 0.000 0.408 214 D N 0.074 120.483 120.400 0.016 0.000 2.117 214 D HA -0.161 4.483 4.640 0.006 0.000 0.197 214 D C 2.092 178.388 176.300 -0.008 0.000 0.987 214 D CA 1.208 55.248 54.000 0.065 0.000 0.829 214 D CB -0.252 40.569 40.800 0.034 0.000 0.961 214 D HN 0.351 nan 8.370 nan 0.000 0.460 215 Q N 0.128 119.839 119.800 -0.147 0.000 2.084 215 Q HA -0.076 4.268 4.340 0.006 0.000 0.202 215 Q C 2.240 178.145 176.000 -0.158 0.000 0.978 215 Q CA 1.384 57.052 55.803 -0.225 0.000 0.844 215 Q CB -0.632 27.705 28.738 -0.669 0.000 0.898 215 Q HN 0.206 nan 8.270 nan 0.000 0.426 216 T N 0.049 114.455 114.554 -0.248 0.000 2.708 216 T HA -0.151 4.203 4.350 0.006 0.000 0.266 216 T C 1.405 176.042 174.700 -0.105 0.000 1.037 216 T CA 1.404 63.419 62.100 -0.141 0.000 1.146 216 T CB -0.313 68.411 68.868 -0.240 0.000 0.865 216 T HN 0.358 nan 8.240 nan 0.000 0.435 217 H N 0.561 119.619 119.070 -0.019 0.000 2.352 217 H HA -0.002 4.557 4.556 0.006 0.000 0.299 217 H C 2.331 177.657 175.328 -0.004 0.000 1.097 217 H CA 1.173 57.214 56.048 -0.011 0.000 1.311 217 H CB -0.723 29.030 29.762 -0.016 0.000 1.377 217 H HN 0.173 nan 8.280 nan 0.000 0.504 218 L N 1.188 122.483 121.223 0.119 0.000 2.012 218 L HA -0.203 4.141 4.340 0.006 0.000 0.210 218 L C 2.584 179.484 176.870 0.050 0.000 1.073 218 L CA 1.797 56.680 54.840 0.072 0.000 0.748 218 L CB -0.652 41.444 42.059 0.061 0.000 0.891 218 L HN 0.183 nan 8.230 nan 0.000 0.431 219 Q N -0.961 118.881 119.800 0.070 0.000 2.119 219 Q HA -0.163 4.180 4.340 0.006 0.000 0.201 219 Q C 2.253 178.262 176.000 0.015 0.000 0.972 219 Q CA 1.513 57.349 55.803 0.056 0.000 0.847 219 Q CB -0.156 28.676 28.738 0.157 0.000 0.903 219 Q HN 0.604 nan 8.270 nan 0.000 0.433 220 L N 0.546 121.786 121.223 0.029 0.000 2.265 220 L HA -0.118 4.225 4.340 0.006 0.000 0.215 220 L C 2.120 178.996 176.870 0.010 0.000 1.117 220 L CA 1.129 55.980 54.840 0.017 0.000 0.782 220 L CB -0.264 41.812 42.059 0.029 0.000 0.914 220 L HN 0.271 nan 8.230 nan 0.000 0.441 221 S N -0.791 114.915 115.700 0.010 0.000 2.671 221 S HA 0.130 4.603 4.470 0.006 0.000 0.220 221 S C 0.662 175.236 174.600 -0.044 0.000 0.951 221 S CA -0.494 57.705 58.200 -0.002 0.000 0.932 221 S CB -0.103 63.105 63.200 0.013 0.000 0.777 221 S HN 0.273 nan 8.310 nan 0.000 0.508 222 R N 0.861 121.296 120.500 -0.108 0.000 2.711 222 R HA 0.477 4.820 4.340 0.006 0.000 0.284 222 R C -0.874 175.322 176.300 -0.174 0.000 0.968 222 R CA -0.738 55.211 56.100 -0.252 0.000 0.924 222 R CB 0.873 30.792 30.300 -0.635 0.000 1.162 222 R HN 0.210 nan 8.270 nan 0.000 0.465 223 E N 2.846 123.006 120.200 -0.068 0.000 2.200 223 E HA 0.254 4.607 4.350 0.006 0.000 0.283 223 E C -2.214 174.480 176.600 0.156 0.000 1.015 223 E CA -2.033 54.406 56.400 0.064 0.000 0.819 223 E CB 1.321 31.084 29.700 0.104 0.000 1.081 223 E HN 0.207 nan 8.360 nan 0.000 0.397 224 P HA 0.039 nan 4.420 nan 0.000 0.267 224 P C -0.212 177.163 177.300 0.125 0.000 1.200 224 P CA 0.435 63.607 63.100 0.120 0.000 0.772 224 P CB 0.715 32.471 31.700 0.094 0.000 0.855 225 R N 2.819 123.387 120.500 0.113 0.000 2.923 225 R HA 0.541 4.885 4.340 0.006 0.000 0.252 225 R C -2.250 174.089 176.300 0.065 0.000 1.130 225 R CA -2.044 54.096 56.100 0.066 0.000 1.043 225 R CB -0.117 30.190 30.300 0.011 0.000 1.205 225 R HN 0.311 nan 8.270 nan 0.000 0.495 226 P HA -0.029 nan 4.420 nan 0.000 0.265 226 P C -0.652 176.700 177.300 0.086 0.000 1.187 226 P CA 0.291 63.428 63.100 0.062 0.000 0.766 226 P CB 0.428 32.156 31.700 0.047 0.000 0.820 227 L N 5.034 126.316 121.223 0.099 0.000 2.417 227 L HA 0.283 4.627 4.340 0.006 0.000 0.268 227 L C -1.453 175.498 176.870 0.135 0.000 1.158 227 L CA -1.803 53.111 54.840 0.124 0.000 0.819 227 L CB 0.312 42.437 42.059 0.110 0.000 1.112 227 L HN 0.331 nan 8.230 nan 0.000 0.458 228 P HA 0.139 nan 4.420 nan 0.000 0.282 228 P C -1.220 176.143 177.300 0.106 0.000 1.286 228 P CA -0.396 62.787 63.100 0.138 0.000 0.777 228 P CB 0.836 32.613 31.700 0.128 0.000 1.184 229 K N 0.087 120.516 120.400 0.048 0.000 2.371 229 K HA 0.438 4.761 4.320 0.006 0.000 0.251 229 K C -0.580 175.976 176.600 -0.073 0.000 0.934 229 K CA -0.979 55.328 56.287 0.034 0.000 0.798 229 K CB 1.545 34.066 32.500 0.036 0.000 1.204 229 K HN 0.415 nan 8.250 nan 0.000 0.427 230 L N 3.692 124.839 121.223 -0.127 0.000 2.312 230 L HA 0.466 4.809 4.340 0.006 0.000 0.281 230 L C -0.970 175.791 176.870 -0.181 0.000 1.070 230 L CA -0.635 54.022 54.840 -0.304 0.000 0.805 230 L CB 0.819 42.547 42.059 -0.553 0.000 1.174 230 L HN 0.494 nan 8.230 nan 0.000 0.434 231 I N 5.587 126.065 120.570 -0.154 0.000 2.436 231 I HA 0.413 4.587 4.170 0.006 0.000 0.289 231 I C -0.088 175.979 176.117 -0.083 0.000 1.010 231 I CA -0.129 61.117 61.300 -0.089 0.000 1.098 231 I CB 1.872 39.826 38.000 -0.076 0.000 1.266 231 I HN 0.377 nan 8.210 nan 0.000 0.434 232 I N 6.387 126.921 120.570 -0.060 0.000 2.355 232 I HA 0.312 4.486 4.170 0.006 0.000 0.288 232 I C 1.006 177.055 176.117 -0.113 0.000 0.999 232 I CA -0.636 60.603 61.300 -0.102 0.000 1.163 232 I CB 1.341 39.342 38.000 0.002 0.000 1.316 232 I HN 0.577 nan 8.210 nan 0.000 0.454 233 K N 5.947 126.245 120.400 -0.170 0.000 2.515 233 K HA -0.009 4.314 4.320 0.006 0.000 0.196 233 K C 0.379 176.905 176.600 -0.124 0.000 1.038 233 K CA 0.640 56.848 56.287 -0.133 0.000 0.967 233 K CB 0.060 32.477 32.500 -0.139 0.000 0.780 233 K HN 0.624 nan 8.250 nan 0.000 0.483 234 R N -0.478 119.932 120.500 -0.150 0.000 2.774 234 R HA 0.202 4.546 4.340 0.006 0.000 0.279 234 R C -1.909 174.282 176.300 -0.182 0.000 1.022 234 R CA -1.023 54.990 56.100 -0.145 0.000 0.855 234 R CB 0.673 30.880 30.300 -0.155 0.000 1.279 234 R HN -0.189 nan 8.270 nan 0.000 0.485 235 K N 2.115 122.417 120.400 -0.162 0.000 2.347 235 K HA 0.384 4.708 4.320 0.006 0.000 0.262 235 K C -2.260 174.188 176.600 -0.253 0.000 1.052 235 K CA -1.743 54.437 56.287 -0.179 0.000 0.946 235 K CB 1.089 33.540 32.500 -0.082 0.000 1.220 235 K HN 0.359 nan 8.250 nan 0.000 0.450 236 P HA -0.040 nan 4.420 nan 0.000 0.270 236 P C 0.126 177.299 177.300 -0.213 0.000 1.227 236 P CA -0.141 62.717 63.100 -0.404 0.000 0.788 236 P CB 0.684 31.944 31.700 -0.733 0.000 0.926 237 E N -0.034 120.092 120.200 -0.123 0.000 2.333 237 E HA -0.088 4.266 4.350 0.006 0.000 0.198 237 E C 0.211 176.794 176.600 -0.029 0.000 1.007 237 E CA 0.686 57.052 56.400 -0.055 0.000 0.845 237 E CB 0.149 29.836 29.700 -0.022 0.000 0.766 237 E HN 0.514 nan 8.360 nan 0.000 0.507 238 S N -1.900 113.782 115.700 -0.030 0.000 2.636 238 S HA 0.111 4.585 4.470 0.006 0.000 0.268 238 S C 0.348 174.965 174.600 0.027 0.000 1.159 238 S CA -0.731 57.464 58.200 -0.007 0.000 0.815 238 S CB 0.470 63.702 63.200 0.053 0.000 1.130 238 S HN 0.031 nan 8.310 nan 0.000 0.471 239 I N 0.402 120.908 120.570 -0.106 0.000 2.700 239 I HA 0.160 4.334 4.170 0.006 0.000 0.261 239 I C 0.722 176.837 176.117 -0.003 0.000 1.219 239 I CA 1.266 62.528 61.300 -0.063 0.000 1.463 239 I CB -0.512 37.237 38.000 -0.418 0.000 1.092 239 I HN 0.626 nan 8.210 nan 0.000 0.452 240 F N -0.140 119.942 119.950 0.221 0.000 2.765 240 F HA 0.169 4.700 4.527 0.007 0.000 0.302 240 F C 1.339 177.241 175.800 0.170 0.000 1.111 240 F CA 0.028 58.139 58.000 0.184 0.000 1.359 240 F CB -0.405 38.666 39.000 0.117 0.000 1.097 240 F HN 0.096 nan 8.300 nan 0.000 0.577 241 D N -1.230 119.343 120.400 0.289 0.000 2.593 241 D HA 0.040 4.684 4.640 0.006 0.000 0.241 241 D C -0.123 176.222 176.300 0.076 0.000 1.257 241 D CA 0.091 54.181 54.000 0.150 0.000 0.828 241 D CB 0.170 41.000 40.800 0.049 0.000 1.049 241 D HN 0.120 nan 8.370 nan 0.000 0.490 242 Y N 1.045 121.407 120.300 0.103 0.000 2.299 242 Y HA 0.315 4.868 4.550 0.006 0.000 0.335 242 Y C 1.205 177.175 175.900 0.116 0.000 1.287 242 Y CA -0.011 58.131 58.100 0.070 0.000 1.424 242 Y CB 0.879 39.431 38.460 0.155 0.000 1.326 242 Y HN -0.359 nan 8.280 nan 0.000 0.567 243 R N 0.794 121.427 120.500 0.222 0.000 2.795 243 R HA 0.211 4.554 4.340 0.006 0.000 0.275 243 R C 0.285 176.759 176.300 0.289 0.000 0.981 243 R CA -0.833 55.414 56.100 0.244 0.000 0.917 243 R CB 1.106 31.493 30.300 0.146 0.000 1.202 243 R HN 0.680 nan 8.270 nan 0.000 0.469 244 F N 2.206 122.285 119.950 0.215 0.000 2.111 244 F HA -0.268 4.264 4.527 0.007 0.000 0.300 244 F C 1.335 177.219 175.800 0.140 0.000 1.088 244 F CA 2.131 60.219 58.000 0.148 0.000 1.243 244 F CB 0.275 39.265 39.000 -0.017 0.000 0.996 244 F HN 0.611 nan 8.300 nan 0.000 0.483 245 E N -0.095 120.163 120.200 0.095 0.000 2.418 245 E HA -0.144 4.209 4.350 0.006 0.000 0.197 245 E C 1.612 178.107 176.600 -0.175 0.000 1.026 245 E CA 1.039 57.412 56.400 -0.045 0.000 0.862 245 E CB -0.552 29.184 29.700 0.060 0.000 0.799 245 E HN 0.460 nan 8.360 nan 0.000 0.518 246 D N -0.194 120.035 120.400 -0.285 0.000 2.310 246 D HA -0.069 4.575 4.640 0.006 0.000 0.212 246 D C -0.251 175.664 176.300 -0.641 0.000 0.965 246 D CA 0.697 54.402 54.000 -0.491 0.000 0.879 246 D CB 0.039 40.447 40.800 -0.653 0.000 0.921 246 D HN 0.164 nan 8.370 nan 0.000 0.510 247 F N 0.396 120.220 119.950 -0.211 0.000 2.443 247 F HA 0.503 5.033 4.527 0.006 0.000 0.335 247 F C 0.466 176.077 175.800 -0.315 0.000 1.104 247 F CA -0.893 56.941 58.000 -0.277 0.000 1.013 247 F CB 1.636 40.424 39.000 -0.354 0.000 1.136 247 F HN -0.403 nan 8.300 nan 0.000 0.470 248 E N 2.759 122.900 120.200 -0.097 0.000 2.335 248 E HA 0.524 4.878 4.350 0.006 0.000 0.280 248 E C -1.416 175.078 176.600 -0.176 0.000 0.918 248 E CA -0.573 55.743 56.400 -0.139 0.000 0.765 248 E CB 1.758 31.394 29.700 -0.106 0.000 1.218 248 E HN 0.554 nan 8.360 nan 0.000 0.425 249 I N 0.698 121.152 120.570 -0.194 0.000 2.404 249 I HA 0.684 4.857 4.170 0.006 0.000 0.293 249 I C -0.315 175.745 176.117 -0.095 0.000 0.992 249 I CA -0.684 60.485 61.300 -0.218 0.000 1.149 249 I CB 1.673 39.467 38.000 -0.342 0.000 1.315 249 I HN 0.456 nan 8.210 nan 0.000 0.446 250 E N 3.630 123.796 120.200 -0.057 0.000 2.281 250 E HA 0.655 5.009 4.350 0.006 0.000 0.262 250 E C 0.459 177.083 176.600 0.040 0.000 0.933 250 E CA -0.943 55.457 56.400 -0.001 0.000 0.809 250 E CB 1.759 31.454 29.700 -0.008 0.000 1.242 250 E HN 1.080 nan 8.360 nan 0.000 0.418 251 G N 0.559 109.391 108.800 0.054 0.000 2.160 251 G HA2 -0.326 3.638 3.960 0.006 0.000 0.251 251 G HA3 -0.326 3.638 3.960 0.006 0.000 0.251 251 G C -0.688 174.284 174.900 0.121 0.000 1.008 251 G CA 0.600 45.738 45.100 0.065 0.000 0.724 251 G HN 0.523 nan 8.290 nan 0.000 0.514 252 Y N 1.243 121.526 120.300 -0.029 0.000 2.452 252 Y HA 0.532 5.085 4.550 0.005 0.000 0.348 252 Y C -0.009 175.866 175.900 -0.042 0.000 0.985 252 Y CA -1.531 56.547 58.100 -0.036 0.000 1.214 252 Y CB 1.243 39.672 38.460 -0.051 0.000 1.136 252 Y HN 0.132 nan 8.280 nan 0.000 0.523 253 D N 8.843 129.053 120.400 -0.317 0.000 2.513 253 D HA 0.295 4.939 4.640 0.006 0.000 0.295 253 D C -2.903 173.135 176.300 -0.437 0.000 1.202 253 D CA -1.858 51.936 54.000 -0.343 0.000 0.849 253 D CB 0.719 41.417 40.800 -0.171 0.000 1.116 253 D HN 0.271 nan 8.370 nan 0.000 0.502 254 P HA 0.139 nan 4.420 nan 0.000 0.276 254 P C -0.041 177.083 177.300 -0.293 0.000 1.261 254 P CA -0.320 62.502 63.100 -0.464 0.000 0.800 254 P CB 1.121 32.445 31.700 -0.627 0.000 1.066 255 H N -0.154 118.826 119.070 -0.148 0.000 2.544 255 H HA 0.193 4.752 4.556 0.006 0.000 0.365 255 H C -1.677 173.605 175.328 -0.077 0.000 1.268 255 H CA -1.163 54.836 56.048 -0.082 0.000 1.400 255 H CB -0.100 29.639 29.762 -0.039 0.000 1.538 255 H HN 0.361 nan 8.280 nan 0.000 0.597 256 P HA -0.033 nan 4.420 nan 0.000 0.265 256 P C 0.348 177.683 177.300 0.058 0.000 1.193 256 P CA -0.103 63.026 63.100 0.049 0.000 0.765 256 P CB 0.317 32.050 31.700 0.055 0.000 0.823 257 G N 2.984 111.814 108.800 0.051 0.000 2.559 257 G HA2 0.268 4.232 3.960 0.006 0.000 0.235 257 G HA3 0.268 4.232 3.960 0.006 0.000 0.235 257 G C -0.228 174.722 174.900 0.084 0.000 1.266 257 G CA -0.469 44.669 45.100 0.063 0.000 0.847 257 G HN 0.484 nan 8.290 nan 0.000 0.583 258 I N 1.785 122.417 120.570 0.103 0.000 2.410 258 I HA 0.231 4.404 4.170 0.006 0.000 0.286 258 I C -0.130 176.103 176.117 0.192 0.000 1.009 258 I CA -0.962 60.433 61.300 0.159 0.000 1.111 258 I CB 1.882 40.030 38.000 0.247 0.000 1.262 258 I HN 0.186 nan 8.210 nan 0.000 0.443 259 K N 4.981 125.469 120.400 0.146 0.000 2.218 259 K HA 0.794 5.118 4.320 0.006 0.000 0.276 259 K C -0.432 176.254 176.600 0.144 0.000 1.022 259 K CA -0.317 56.052 56.287 0.137 0.000 0.946 259 K CB 1.866 34.422 32.500 0.092 0.000 1.000 259 K HN 0.734 nan 8.250 nan 0.000 0.468 260 A N 3.306 126.217 122.820 0.152 0.000 2.589 260 A HA 0.523 4.847 4.320 0.006 0.000 0.296 260 A C -2.684 174.975 177.584 0.125 0.000 1.062 260 A CA -1.201 50.897 52.037 0.101 0.000 0.686 260 A CB 1.208 20.221 19.000 0.021 0.000 1.282 260 A HN 0.538 nan 8.150 nan 0.000 0.404 261 P HA 0.440 nan 4.420 nan 0.000 0.280 261 P C -0.210 177.226 177.300 0.226 0.000 1.244 261 P CA -0.041 63.146 63.100 0.145 0.000 0.784 261 P CB 1.002 32.764 31.700 0.103 0.000 0.913 262 V N 2.088 122.084 119.914 0.136 0.000 3.133 262 V HA 0.430 4.554 4.120 0.006 0.000 0.305 262 V C 1.101 177.179 176.094 -0.028 0.000 1.084 262 V CA -0.410 61.955 62.300 0.109 0.000 1.089 262 V CB 0.652 32.526 31.823 0.085 0.000 1.073 262 V HN 0.852 nan 8.190 nan 0.000 0.477 263 A N 0.000 122.712 122.820 -0.181 0.000 2.254 263 A HA 0.000 4.324 4.320 0.006 0.000 0.244 263 A CA 0.000 51.836 52.037 -0.334 0.000 0.836 263 A CB 0.000 18.435 19.000 -0.942 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486