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 3p83_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIDVIMTGEL LKTVTRAIVA LVSEARIHFL EKGLHSRAVD PANVAMVIVD DATA SEQUENCE IPKDSFEVYN IDEEKTIGVD MDRIFDISKS ISTKDLVELI VEDESTLKVK DATA SEQUENCE FGSVEYKVAL IDPSAIRKEP RIPELELPAK IVMDAGEFKK AIAAADKISD DATA SEQUENCE QVIFRSDKEG FRIEAKGDVD SIVFHMTETE LIEFNGGEAR SMFSVDYLKE DATA SEQUENCE FCKVAGSGDL LTIHLGTNYP VRLVFELVGG RAKVEYILAP RIES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.185 176.300 -0.191 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.126 0.000 0.988 1 M CB 0.000 32.530 32.600 -0.116 0.000 1.302 2 I N 1.561 121.978 120.570 -0.254 0.000 2.418 2 I HA 0.446 4.615 4.170 -0.002 0.000 0.287 2 I C -1.465 174.460 176.117 -0.320 0.000 1.008 2 I CA -0.421 60.642 61.300 -0.394 0.000 1.104 2 I CB 1.889 39.499 38.000 -0.649 0.000 1.264 2 I HN 0.106 nan 8.210 nan 0.000 0.438 3 D N 6.477 126.693 120.400 -0.306 0.000 2.323 3 D HA 0.427 5.066 4.640 -0.002 0.000 0.242 3 D C -1.156 175.029 176.300 -0.193 0.000 1.347 3 D CA -0.264 53.617 54.000 -0.198 0.000 0.988 3 D CB 1.501 42.226 40.800 -0.125 0.000 1.314 3 D HN 0.305 nan 8.370 nan 0.000 0.564 4 V N 0.766 120.596 119.914 -0.140 0.000 2.864 4 V HA 0.747 4.866 4.120 -0.002 0.000 0.314 4 V C -0.322 175.850 176.094 0.130 0.000 1.073 4 V CA -0.760 61.513 62.300 -0.045 0.000 0.956 4 V CB 2.005 33.756 31.823 -0.119 0.000 1.023 4 V HN 0.422 nan 8.190 nan 0.000 0.435 5 I N 5.092 125.805 120.570 0.237 0.000 2.478 5 I HA 0.577 4.746 4.170 -0.002 0.000 0.287 5 I C -0.153 176.166 176.117 0.337 0.000 1.042 5 I CA -0.466 60.977 61.300 0.238 0.000 1.067 5 I CB 1.838 39.932 38.000 0.157 0.000 1.233 5 I HN 0.856 nan 8.210 nan 0.000 0.431 6 M N 3.363 123.127 119.600 0.274 0.000 2.691 6 M HA 0.633 5.112 4.480 -0.002 0.000 0.293 6 M C -0.281 176.064 176.300 0.075 0.000 1.259 6 M CA -0.637 54.762 55.300 0.165 0.000 0.827 6 M CB 2.116 34.785 32.600 0.115 0.000 1.753 6 M HN 0.474 nan 8.290 nan 0.000 0.465 7 T N -1.448 113.110 114.554 0.007 0.000 2.849 7 T HA 0.430 4.779 4.350 -0.002 0.000 0.284 7 T C 1.123 175.808 174.700 -0.025 0.000 1.004 7 T CA -0.041 62.056 62.100 -0.005 0.000 1.021 7 T CB 1.043 69.897 68.868 -0.023 0.000 1.013 7 T HN 0.851 nan 8.240 nan 0.000 0.527 8 G N -0.109 108.667 108.800 -0.040 0.000 2.421 8 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.216 8 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.216 8 G C 1.243 176.098 174.900 -0.075 0.000 1.171 8 G CA 0.946 45.997 45.100 -0.081 0.000 0.775 8 G HN 0.947 nan 8.290 nan 0.000 0.543 9 E N -0.502 119.662 120.200 -0.060 0.000 2.070 9 E HA -0.173 4.176 4.350 -0.002 0.000 0.197 9 E C 2.437 179.004 176.600 -0.055 0.000 1.004 9 E CA 0.903 57.272 56.400 -0.052 0.000 0.805 9 E CB -0.171 29.503 29.700 -0.043 0.000 0.744 9 E HN 0.260 nan 8.360 nan 0.000 0.451 10 L N 0.570 121.751 121.223 -0.070 0.000 1.994 10 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 10 L C 2.433 179.262 176.870 -0.069 0.000 1.071 10 L CA 1.405 56.187 54.840 -0.097 0.000 0.745 10 L CB -1.041 40.921 42.059 -0.162 0.000 0.892 10 L HN 0.311 nan 8.230 nan 0.000 0.431 11 L N -0.503 120.694 121.223 -0.043 0.000 2.056 11 L HA -0.191 4.148 4.340 -0.002 0.000 0.207 11 L C 2.405 179.273 176.870 -0.004 0.000 1.078 11 L CA 1.724 56.561 54.840 -0.005 0.000 0.749 11 L CB -0.553 41.511 42.059 0.008 0.000 0.901 11 L HN 0.168 nan 8.230 nan 0.000 0.433 12 K N -1.300 119.081 120.400 -0.032 0.000 2.209 12 K HA -0.109 4.210 4.320 -0.002 0.000 0.204 12 K C 1.855 178.483 176.600 0.045 0.000 1.048 12 K CA 1.675 57.953 56.287 -0.014 0.000 0.940 12 K CB -0.303 32.159 32.500 -0.063 0.000 0.729 12 K HN 0.384 nan 8.250 nan 0.000 0.451 13 T N 0.621 115.180 114.554 0.009 0.000 2.668 13 T HA -0.122 4.227 4.350 -0.002 0.000 0.262 13 T C 1.878 176.583 174.700 0.007 0.000 1.045 13 T CA 1.274 63.377 62.100 0.006 0.000 1.152 13 T CB -0.310 68.543 68.868 -0.026 0.000 0.864 13 T HN 0.083 nan 8.240 nan 0.000 0.419 14 V N 2.231 122.140 119.914 -0.007 0.000 2.287 14 V HA -0.235 3.884 4.120 -0.002 0.000 0.248 14 V C 2.786 178.888 176.094 0.014 0.000 1.053 14 V CA 2.890 65.179 62.300 -0.017 0.000 1.027 14 V CB -1.155 30.656 31.823 -0.020 0.000 0.646 14 V HN 0.840 nan 8.190 nan 0.000 0.447 15 T N -1.251 113.347 114.554 0.073 0.000 2.737 15 T HA -0.264 4.085 4.350 -0.002 0.000 0.265 15 T C 2.051 176.815 174.700 0.107 0.000 1.038 15 T CA 1.703 63.883 62.100 0.133 0.000 1.144 15 T CB -0.645 68.357 68.868 0.224 0.000 0.866 15 T HN 0.605 nan 8.240 nan 0.000 0.434 16 R N 1.534 122.129 120.500 0.158 0.000 2.073 16 R HA 0.037 4.376 4.340 -0.002 0.000 0.234 16 R C 2.760 179.034 176.300 -0.042 0.000 1.134 16 R CA 1.472 57.577 56.100 0.008 0.000 0.952 16 R CB -0.945 29.467 30.300 0.187 0.000 0.850 16 R HN 0.462 nan 8.270 nan 0.000 0.433 17 A N 1.164 123.995 122.820 0.018 0.000 1.917 17 A HA -0.188 4.131 4.320 -0.002 0.000 0.219 17 A C 2.189 179.801 177.584 0.046 0.000 1.182 17 A CA 1.822 53.888 52.037 0.048 0.000 0.633 17 A CB -0.559 18.393 19.000 -0.080 0.000 0.819 17 A HN 0.424 nan 8.150 nan 0.000 0.448 18 I N -0.663 119.894 120.570 -0.022 0.000 2.193 18 I HA -0.160 4.009 4.170 -0.002 0.000 0.240 18 I C 2.239 178.347 176.117 -0.016 0.000 1.084 18 I CA 0.941 62.229 61.300 -0.020 0.000 1.365 18 I CB -0.363 37.617 38.000 -0.033 0.000 1.064 18 I HN 0.127 nan 8.210 nan 0.000 0.410 19 V N 1.495 121.355 119.914 -0.090 0.000 2.660 19 V HA -0.327 3.792 4.120 -0.002 0.000 0.257 19 V C 2.692 178.701 176.094 -0.141 0.000 1.088 19 V CA 1.772 63.971 62.300 -0.170 0.000 1.106 19 V CB -1.270 30.311 31.823 -0.405 0.000 0.686 19 V HN 0.513 nan 8.190 nan 0.000 0.481 20 A N -0.463 122.314 122.820 -0.072 0.000 1.978 20 A HA -0.119 4.200 4.320 -0.002 0.000 0.220 20 A C 2.142 179.757 177.584 0.053 0.000 1.170 20 A CA 1.967 54.001 52.037 -0.004 0.000 0.636 20 A CB -0.240 18.831 19.000 0.119 0.000 0.810 20 A HN 0.574 nan 8.150 nan 0.000 0.448 21 L N -1.779 119.504 121.223 0.100 0.000 2.624 21 L HA 0.226 4.565 4.340 -0.002 0.000 0.222 21 L C 0.367 177.282 176.870 0.074 0.000 1.046 21 L CA 0.242 55.159 54.840 0.129 0.000 0.872 21 L CB 0.367 42.557 42.059 0.218 0.000 1.190 21 L HN 0.270 nan 8.230 nan 0.000 0.487 22 V N -4.993 114.948 119.914 0.045 0.000 3.102 22 V HA 0.502 4.621 4.120 -0.002 0.000 0.312 22 V C 0.507 176.607 176.094 0.010 0.000 1.135 22 V CA -0.287 62.031 62.300 0.030 0.000 1.022 22 V CB 1.917 33.761 31.823 0.036 0.000 1.056 22 V HN -0.033 nan 8.190 nan 0.000 0.436 23 S N 0.507 116.216 115.700 0.016 0.000 2.468 23 S HA 0.300 4.769 4.470 -0.002 0.000 0.226 23 S C 0.530 175.147 174.600 0.028 0.000 1.051 23 S CA 0.450 58.660 58.200 0.017 0.000 0.943 23 S CB -0.147 63.065 63.200 0.021 0.000 0.810 23 S HN 0.894 nan 8.310 nan 0.000 0.509 24 E N 0.194 120.411 120.200 0.028 0.000 2.244 24 E HA 0.760 5.109 4.350 -0.002 0.000 0.266 24 E C -0.991 175.623 176.600 0.023 0.000 0.914 24 E CA -0.881 55.538 56.400 0.030 0.000 0.794 24 E CB 2.062 31.781 29.700 0.030 0.000 1.210 24 E HN 0.316 nan 8.360 nan 0.000 0.414 25 A N 1.689 124.519 122.820 0.017 0.000 2.612 25 A HA 0.561 4.880 4.320 -0.002 0.000 0.293 25 A C -1.252 176.319 177.584 -0.021 0.000 1.075 25 A CA -0.833 51.204 52.037 0.001 0.000 0.680 25 A CB 1.406 20.402 19.000 -0.007 0.000 1.279 25 A HN 0.534 nan 8.150 nan 0.000 0.411 26 R N 0.553 121.020 120.500 -0.054 0.000 2.254 26 R HA 0.569 4.908 4.340 -0.002 0.000 0.318 26 R C -1.011 175.136 176.300 -0.255 0.000 1.031 26 R CA -0.132 55.878 56.100 -0.150 0.000 0.905 26 R CB 0.941 31.138 30.300 -0.172 0.000 1.050 26 R HN 0.601 nan 8.270 nan 0.000 0.456 27 I N 4.062 124.493 120.570 -0.231 0.000 2.339 27 I HA 0.223 4.392 4.170 -0.002 0.000 0.290 27 I C -0.027 175.926 176.117 -0.274 0.000 0.994 27 I CA -0.680 60.492 61.300 -0.214 0.000 1.191 27 I CB 1.125 39.086 38.000 -0.065 0.000 1.343 27 I HN 0.417 nan 8.210 nan 0.000 0.458 28 H N 6.691 125.743 119.070 -0.029 0.000 2.488 28 H HA 0.312 4.867 4.556 -0.002 0.000 0.322 28 H C -1.059 174.213 175.328 -0.094 0.000 1.078 28 H CA -0.432 55.647 56.048 0.052 0.000 1.260 28 H CB 1.236 31.073 29.762 0.124 0.000 1.425 28 H HN 0.347 nan 8.280 nan 0.000 0.471 29 F N 4.153 124.226 119.950 0.205 0.000 2.303 29 F HA 0.247 4.774 4.527 -0.001 0.000 0.368 29 F C 0.351 176.264 175.800 0.188 0.000 1.105 29 F CA -0.392 57.715 58.000 0.179 0.000 1.153 29 F CB 0.387 39.399 39.000 0.020 0.000 1.362 29 F HN 0.212 nan 8.300 nan 0.000 0.511 30 L N 1.295 122.706 121.223 0.312 0.000 2.376 30 L HA 0.470 4.809 4.340 -0.002 0.000 0.267 30 L C 1.520 178.537 176.870 0.244 0.000 1.035 30 L CA -0.859 54.107 54.840 0.210 0.000 0.800 30 L CB 0.777 42.895 42.059 0.100 0.000 1.290 30 L HN 0.248 nan 8.230 nan 0.000 0.462 31 E N 0.576 120.866 120.200 0.149 0.000 2.058 31 E HA -0.204 4.145 4.350 -0.002 0.000 0.194 31 E C 1.847 178.494 176.600 0.078 0.000 0.997 31 E CA 1.493 57.978 56.400 0.141 0.000 0.801 31 E CB -0.032 29.715 29.700 0.078 0.000 0.746 31 E HN 0.458 nan 8.360 nan 0.000 0.450 32 K N -0.950 119.463 120.400 0.023 0.000 2.077 32 K HA -0.164 4.155 4.320 -0.002 0.000 0.213 32 K C 0.836 177.376 176.600 -0.101 0.000 1.051 32 K CA 1.530 57.800 56.287 -0.027 0.000 0.929 32 K CB -0.233 32.255 32.500 -0.019 0.000 0.715 32 K HN 0.267 nan 8.250 nan 0.000 0.451 33 G N -0.869 107.865 108.800 -0.110 0.000 2.339 33 G HA2 0.027 3.986 3.960 -0.002 0.000 0.275 33 G HA3 0.027 3.986 3.960 -0.002 0.000 0.275 33 G C -1.824 173.115 174.900 0.065 0.000 1.323 33 G CA -0.471 44.477 45.100 -0.253 0.000 0.927 33 G HN 0.105 nan 8.290 nan 0.000 0.486 34 L N 1.339 122.661 121.223 0.165 0.000 2.426 34 L HA 0.735 5.074 4.340 -0.002 0.000 0.271 34 L C -0.163 176.761 176.870 0.091 0.000 1.169 34 L CA 0.346 55.227 54.840 0.068 0.000 0.836 34 L CB 0.629 42.824 42.059 0.227 0.000 1.112 34 L HN 0.929 nan 8.230 nan 0.000 0.465 35 H N 2.557 121.594 119.070 -0.054 0.000 2.954 35 H HA 0.521 5.076 4.556 -0.002 0.000 0.361 35 H C -1.516 173.842 175.328 0.051 0.000 1.122 35 H CA -0.301 55.753 56.048 0.010 0.000 1.217 35 H CB 1.561 31.344 29.762 0.034 0.000 1.776 35 H HN 0.628 nan 8.280 nan 0.000 0.533 36 S N 3.572 118.939 115.700 -0.556 0.000 2.543 36 S HA 0.568 5.037 4.470 -0.002 0.000 0.273 36 S C -1.696 172.676 174.600 -0.380 0.000 1.152 36 S CA -0.940 57.082 58.200 -0.296 0.000 0.910 36 S CB 0.706 63.799 63.200 -0.177 0.000 1.105 36 S HN 0.887 nan 8.310 nan 0.000 0.465 37 R N 2.118 122.521 120.500 -0.162 0.000 2.771 37 R HA 0.964 5.303 4.340 -0.002 0.000 0.274 37 R C -1.082 175.207 176.300 -0.018 0.000 0.987 37 R CA -1.142 54.899 56.100 -0.098 0.000 0.908 37 R CB 1.594 31.882 30.300 -0.020 0.000 1.213 37 R HN 0.719 nan 8.270 nan 0.000 0.468 38 A N 1.409 124.222 122.820 -0.012 0.000 2.604 38 A HA 0.624 4.943 4.320 -0.002 0.000 0.295 38 A C -1.526 176.085 177.584 0.045 0.000 1.067 38 A CA -0.766 51.284 52.037 0.022 0.000 0.683 38 A CB 2.197 21.209 19.000 0.019 0.000 1.281 38 A HN 0.388 nan 8.150 nan 0.000 0.407 39 V N 2.547 122.498 119.914 0.060 0.000 2.604 39 V HA 0.435 4.554 4.120 -0.002 0.000 0.305 39 V C -0.526 175.624 176.094 0.094 0.000 1.043 39 V CA -0.631 61.717 62.300 0.079 0.000 0.888 39 V CB 1.876 33.737 31.823 0.063 0.000 0.995 39 V HN 1.076 nan 8.190 nan 0.000 0.429 40 D N 6.022 126.501 120.400 0.133 0.000 2.368 40 D HA 0.110 4.749 4.640 -0.002 0.000 0.240 40 D C -1.662 174.699 176.300 0.102 0.000 1.169 40 D CA -1.693 52.388 54.000 0.135 0.000 0.906 40 D CB 0.658 41.585 40.800 0.212 0.000 1.187 40 D HN 0.259 nan 8.370 nan 0.000 0.435 41 P HA -0.181 nan 4.420 nan 0.000 0.217 41 P C 1.189 178.529 177.300 0.067 0.000 1.148 41 P CA 1.966 65.104 63.100 0.063 0.000 0.828 41 P CB -0.141 31.588 31.700 0.049 0.000 0.783 42 A N -0.304 122.570 122.820 0.091 0.000 2.070 42 A HA -0.164 4.155 4.320 -0.002 0.000 0.220 42 A C 1.362 178.988 177.584 0.070 0.000 1.159 42 A CA 1.493 53.585 52.037 0.092 0.000 0.656 42 A CB -1.693 17.396 19.000 0.148 0.000 0.800 42 A HN 0.281 nan 8.150 nan 0.000 0.453 43 N N -3.173 115.570 118.700 0.072 0.000 2.782 43 N HA -0.164 4.575 4.740 -0.002 0.000 0.251 43 N C 0.490 176.019 175.510 0.032 0.000 1.101 43 N CA 0.721 53.802 53.050 0.051 0.000 0.764 43 N CB -1.369 37.140 38.487 0.036 0.000 1.122 43 N HN 0.168 nan 8.380 nan 0.000 0.561 44 V N -1.379 118.551 119.914 0.027 0.000 2.685 44 V HA 0.408 4.527 4.120 -0.002 0.000 0.244 44 V C 1.140 177.167 176.094 -0.111 0.000 1.054 44 V CA 1.520 63.775 62.300 -0.076 0.000 1.076 44 V CB 0.195 31.926 31.823 -0.154 0.000 0.725 44 V HN 0.512 nan 8.190 nan 0.000 0.467 45 A N 0.048 122.869 122.820 0.002 0.000 2.380 45 A HA 0.851 5.170 4.320 -0.002 0.000 0.315 45 A C -0.811 176.875 177.584 0.169 0.000 1.101 45 A CA -0.456 51.658 52.037 0.130 0.000 0.771 45 A CB 1.852 21.078 19.000 0.377 0.000 1.287 45 A HN 0.230 nan 8.150 nan 0.000 0.436 46 M N 2.194 121.881 119.600 0.144 0.000 2.457 46 M HA 0.656 5.135 4.480 -0.002 0.000 0.300 46 M C -1.976 174.354 176.300 0.049 0.000 1.141 46 M CA -0.744 54.609 55.300 0.089 0.000 0.901 46 M CB 2.034 34.660 32.600 0.043 0.000 1.687 46 M HN 0.663 nan 8.290 nan 0.000 0.449 47 V N 6.060 125.956 119.914 -0.029 0.000 2.604 47 V HA 0.666 4.785 4.120 -0.002 0.000 0.305 47 V C -1.324 174.630 176.094 -0.234 0.000 1.043 47 V CA -0.513 61.629 62.300 -0.264 0.000 0.888 47 V CB 2.076 33.706 31.823 -0.321 0.000 0.995 47 V HN 0.853 nan 8.190 nan 0.000 0.429 48 I N 6.811 127.206 120.570 -0.292 0.000 2.439 48 I HA 0.474 4.643 4.170 -0.002 0.000 0.285 48 I C -0.741 175.220 176.117 -0.261 0.000 1.021 48 I CA -0.744 60.418 61.300 -0.230 0.000 1.091 48 I CB 1.979 39.914 38.000 -0.108 0.000 1.242 48 I HN 0.277 nan 8.210 nan 0.000 0.439 49 V N 4.977 124.711 119.914 -0.301 0.000 2.435 49 V HA 0.458 4.577 4.120 -0.002 0.000 0.290 49 V C -0.504 175.478 176.094 -0.186 0.000 1.030 49 V CA -0.472 61.692 62.300 -0.227 0.000 0.881 49 V CB 1.900 33.605 31.823 -0.196 0.000 0.983 49 V HN 0.617 nan 8.190 nan 0.000 0.445 50 D N 4.572 124.926 120.400 -0.077 0.000 2.686 50 D HA 0.483 5.122 4.640 -0.002 0.000 0.249 50 D C -0.899 175.392 176.300 -0.016 0.000 1.260 50 D CA -0.147 53.859 54.000 0.010 0.000 0.910 50 D CB 2.473 43.313 40.800 0.068 0.000 1.323 50 D HN 0.369 nan 8.370 nan 0.000 0.561 51 I N 4.343 124.915 120.570 0.003 0.000 2.428 51 I HA 0.205 4.374 4.170 -0.002 0.000 0.279 51 I C -2.228 173.907 176.117 0.030 0.000 1.040 51 I CA -1.843 59.430 61.300 -0.046 0.000 1.171 51 I CB 1.797 39.708 38.000 -0.149 0.000 1.312 51 I HN -0.062 nan 8.210 nan 0.000 0.470 52 P HA 0.023 nan 4.420 nan 0.000 0.269 52 P C 0.498 177.806 177.300 0.014 0.000 1.209 52 P CA -0.313 62.778 63.100 -0.015 0.000 0.776 52 P CB 0.868 32.550 31.700 -0.030 0.000 0.876 53 K N 1.849 122.181 120.400 -0.115 0.000 2.127 53 K HA -0.272 4.047 4.320 -0.002 0.000 0.208 53 K C 1.500 178.151 176.600 0.084 0.000 1.047 53 K CA 2.415 58.585 56.287 -0.195 0.000 0.927 53 K CB -1.571 30.605 32.500 -0.541 0.000 0.716 53 K HN 0.379 nan 8.250 nan 0.000 0.450 54 D N 0.860 121.277 120.400 0.029 0.000 2.350 54 D HA -0.028 4.611 4.640 -0.002 0.000 0.216 54 D C 1.784 178.105 176.300 0.035 0.000 0.968 54 D CA 1.131 55.156 54.000 0.042 0.000 0.894 54 D CB -0.319 40.491 40.800 0.015 0.000 0.909 54 D HN 0.439 nan 8.370 nan 0.000 0.520 55 S N -0.630 115.066 115.700 -0.007 0.000 2.414 55 S HA 0.208 4.677 4.470 -0.002 0.000 0.227 55 S C 0.451 174.974 174.600 -0.128 0.000 1.022 55 S CA -0.143 57.988 58.200 -0.115 0.000 0.958 55 S CB -0.144 62.909 63.200 -0.244 0.000 0.797 55 S HN 0.549 nan 8.310 nan 0.000 0.493 56 F N 2.492 122.457 119.950 0.025 0.000 2.459 56 F HA 0.163 4.689 4.527 -0.001 0.000 0.346 56 F C 1.681 177.532 175.800 0.085 0.000 1.128 56 F CA -0.402 57.654 58.000 0.093 0.000 1.268 56 F CB 0.546 39.668 39.000 0.202 0.000 1.161 56 F HN -0.037 nan 8.300 nan 0.000 0.583 57 E N 0.984 121.344 120.200 0.267 0.000 2.112 57 E HA 0.014 4.363 4.350 -0.002 0.000 0.190 57 E C 0.095 176.808 176.600 0.189 0.000 0.979 57 E CA 0.830 57.334 56.400 0.173 0.000 0.814 57 E CB -0.039 29.738 29.700 0.128 0.000 0.762 57 E HN 0.233 nan 8.360 nan 0.000 0.460 58 V N 0.352 120.411 119.914 0.241 0.000 2.760 58 V HA 0.308 4.427 4.120 -0.002 0.000 0.309 58 V C -1.534 174.697 176.094 0.230 0.000 1.077 58 V CA -0.922 61.490 62.300 0.187 0.000 0.910 58 V CB 2.159 34.050 31.823 0.112 0.000 1.008 58 V HN 0.133 nan 8.190 nan 0.000 0.424 59 Y N 4.173 124.472 120.300 -0.001 0.000 2.484 59 Y HA 0.511 5.061 4.550 -0.001 0.000 0.348 59 Y C -0.574 175.274 175.900 -0.087 0.000 1.103 59 Y CA -0.577 57.441 58.100 -0.136 0.000 1.317 59 Y CB 0.960 39.301 38.460 -0.198 0.000 1.096 59 Y HN 0.675 nan 8.280 nan 0.000 0.568 60 N N 6.635 125.157 118.700 -0.298 0.000 2.407 60 N HA 0.581 5.320 4.740 -0.002 0.000 0.277 60 N C -0.997 174.324 175.510 -0.314 0.000 0.995 60 N CA -0.342 52.578 53.050 -0.217 0.000 0.903 60 N CB 1.943 40.362 38.487 -0.113 0.000 1.218 60 N HN 0.689 nan 8.380 nan 0.000 0.487 61 I N -2.094 118.334 120.570 -0.237 0.000 2.865 61 I HA 0.566 4.735 4.170 -0.002 0.000 0.302 61 I C -0.345 175.714 176.117 -0.096 0.000 1.140 61 I CA -0.803 60.377 61.300 -0.201 0.000 1.021 61 I CB 2.315 40.192 38.000 -0.205 0.000 1.233 61 I HN 0.013 nan 8.210 nan 0.000 0.427 62 D N 2.367 122.717 120.400 -0.085 0.000 2.262 62 D HA 0.197 4.836 4.640 -0.002 0.000 0.212 62 D C 0.836 177.120 176.300 -0.026 0.000 0.964 62 D CA 1.367 55.337 54.000 -0.049 0.000 0.875 62 D CB 0.403 41.172 40.800 -0.053 0.000 0.996 62 D HN 0.804 nan 8.370 nan 0.000 0.497 63 E N 0.353 120.539 120.200 -0.023 0.000 2.449 63 E HA 0.401 4.750 4.350 -0.002 0.000 0.278 63 E C -1.181 175.435 176.600 0.026 0.000 0.992 63 E CA -0.787 55.615 56.400 0.004 0.000 0.807 63 E CB 0.682 30.384 29.700 0.002 0.000 1.350 63 E HN -0.010 nan 8.360 nan 0.000 0.462 64 E N 0.783 121.016 120.200 0.055 0.000 2.180 64 E HA 0.385 4.734 4.350 -0.002 0.000 0.283 64 E C -0.521 176.144 176.600 0.109 0.000 1.061 64 E CA -0.095 56.366 56.400 0.102 0.000 0.861 64 E CB 1.100 30.859 29.700 0.098 0.000 1.056 64 E HN 0.385 nan 8.360 nan 0.000 0.407 65 K N 1.858 122.346 120.400 0.147 0.000 2.267 65 K HA 0.422 4.741 4.320 -0.002 0.000 0.246 65 K C -1.050 175.688 176.600 0.231 0.000 0.954 65 K CA -0.464 55.903 56.287 0.132 0.000 0.824 65 K CB 1.784 34.306 32.500 0.035 0.000 1.167 65 K HN 0.266 nan 8.250 nan 0.000 0.431 66 T N 3.352 118.010 114.554 0.174 0.000 2.841 66 T HA 0.524 4.873 4.350 -0.002 0.000 0.283 66 T C -0.758 173.984 174.700 0.070 0.000 1.000 66 T CA -0.718 61.459 62.100 0.128 0.000 0.977 66 T CB 0.544 69.498 68.868 0.143 0.000 0.979 66 T HN 0.588 nan 8.240 nan 0.000 0.446 67 I N -0.835 119.766 120.570 0.051 0.000 2.828 67 I HA 0.911 5.080 4.170 -0.002 0.000 0.302 67 I C 0.068 176.195 176.117 0.017 0.000 1.101 67 I CA -1.323 60.007 61.300 0.050 0.000 1.031 67 I CB 2.140 40.195 38.000 0.092 0.000 1.231 67 I HN 0.693 nan 8.210 nan 0.000 0.427 68 G N 4.344 113.157 108.800 0.021 0.000 2.329 68 G HA2 0.566 4.525 3.960 -0.002 0.000 0.309 68 G HA3 0.566 4.525 3.960 -0.002 0.000 0.309 68 G C -0.674 174.248 174.900 0.036 0.000 1.110 68 G CA -0.423 44.688 45.100 0.018 0.000 0.923 68 G HN 0.479 nan 8.290 nan 0.000 0.430 69 V N 2.600 122.539 119.914 0.041 0.000 2.555 69 V HA 0.288 4.407 4.120 -0.002 0.000 0.302 69 V C -0.488 175.643 176.094 0.063 0.000 1.038 69 V CA -1.048 61.291 62.300 0.065 0.000 0.887 69 V CB 2.095 33.969 31.823 0.085 0.000 0.991 69 V HN 0.707 nan 8.190 nan 0.000 0.434 70 D N 4.468 124.915 120.400 0.079 0.000 2.402 70 D HA 0.161 4.800 4.640 -0.002 0.000 0.235 70 D C 1.004 177.363 176.300 0.098 0.000 1.226 70 D CA -0.305 53.744 54.000 0.081 0.000 0.918 70 D CB 1.081 41.934 40.800 0.089 0.000 1.043 70 D HN 0.320 nan 8.370 nan 0.000 0.506 71 M N 2.033 121.681 119.600 0.080 0.000 2.213 71 M HA -0.118 4.361 4.480 -0.002 0.000 0.263 71 M C 1.146 177.518 176.300 0.120 0.000 1.062 71 M CA 0.944 56.297 55.300 0.088 0.000 1.105 71 M CB -0.487 32.141 32.600 0.047 0.000 1.385 71 M HN 0.327 nan 8.290 nan 0.000 0.417 72 D N 0.103 120.563 120.400 0.099 0.000 2.117 72 D HA -0.111 4.528 4.640 -0.002 0.000 0.197 72 D C 2.237 178.634 176.300 0.161 0.000 0.987 72 D CA 1.002 55.077 54.000 0.125 0.000 0.829 72 D CB -0.086 40.764 40.800 0.084 0.000 0.961 72 D HN 0.315 nan 8.370 nan 0.000 0.460 73 R N 0.170 120.751 120.500 0.135 0.000 2.090 73 R HA -0.020 4.319 4.340 -0.002 0.000 0.228 73 R C 2.202 178.559 176.300 0.094 0.000 1.110 73 R CA 0.467 56.647 56.100 0.134 0.000 0.973 73 R CB -0.145 30.272 30.300 0.195 0.000 0.869 73 R HN 0.256 nan 8.270 nan 0.000 0.440 74 I N 0.229 120.877 120.570 0.130 0.000 2.286 74 I HA -0.220 3.949 4.170 -0.002 0.000 0.245 74 I C 2.258 178.410 176.117 0.058 0.000 1.104 74 I CA 0.940 62.295 61.300 0.093 0.000 1.397 74 I CB -1.010 37.072 38.000 0.138 0.000 1.072 74 I HN -0.002 nan 8.210 nan 0.000 0.417 75 F N 2.510 122.446 119.950 -0.023 0.000 2.075 75 F HA -0.272 4.253 4.527 -0.002 0.000 0.297 75 F C 2.330 178.092 175.800 -0.063 0.000 1.113 75 F CA 2.105 60.082 58.000 -0.037 0.000 1.218 75 F CB -0.467 38.523 39.000 -0.017 0.000 0.984 75 F HN 0.094 nan 8.300 nan 0.000 0.472 76 D N 0.202 120.569 120.400 -0.054 0.000 2.133 76 D HA -0.203 4.436 4.640 -0.002 0.000 0.195 76 D C 2.284 178.437 176.300 -0.245 0.000 0.997 76 D CA 1.353 55.258 54.000 -0.158 0.000 0.840 76 D CB -0.257 40.531 40.800 -0.019 0.000 0.947 76 D HN 0.257 nan 8.370 nan 0.000 0.452 77 I N 0.645 121.059 120.570 -0.260 0.000 2.252 77 I HA -0.190 3.979 4.170 -0.002 0.000 0.245 77 I C 2.346 178.260 176.117 -0.339 0.000 1.102 77 I CA 1.205 62.301 61.300 -0.340 0.000 1.385 77 I CB -1.198 36.435 38.000 -0.612 0.000 1.064 77 I HN 0.109 nan 8.210 nan 0.000 0.414 78 S N 0.241 115.740 115.700 -0.334 0.000 2.469 78 S HA -0.168 4.301 4.470 -0.002 0.000 0.238 78 S C 1.791 176.158 174.600 -0.387 0.000 0.998 78 S CA 0.747 58.730 58.200 -0.360 0.000 0.957 78 S CB -0.451 62.601 63.200 -0.246 0.000 0.764 78 S HN 0.419 nan 8.310 nan 0.000 0.514 79 K N 1.080 121.238 120.400 -0.404 0.000 2.211 79 K HA 0.099 4.418 4.320 -0.002 0.000 0.203 79 K C 1.932 178.385 176.600 -0.246 0.000 1.050 79 K CA 1.181 57.266 56.287 -0.337 0.000 0.945 79 K CB -0.168 32.127 32.500 -0.340 0.000 0.732 79 K HN 0.375 nan 8.250 nan 0.000 0.451 80 S N 0.730 116.279 115.700 -0.252 0.000 2.496 80 S HA 0.099 4.568 4.470 -0.002 0.000 0.224 80 S C 0.753 175.185 174.600 -0.280 0.000 0.996 80 S CA 0.268 58.370 58.200 -0.163 0.000 0.927 80 S CB 0.034 63.227 63.200 -0.012 0.000 0.774 80 S HN 0.154 nan 8.310 nan 0.000 0.524 81 I N 1.548 121.799 120.570 -0.532 0.000 2.395 81 I HA 0.189 4.358 4.170 -0.002 0.000 0.289 81 I C 0.553 176.508 176.117 -0.270 0.000 1.023 81 I CA -0.307 60.633 61.300 -0.600 0.000 1.350 81 I CB 1.209 38.756 38.000 -0.755 0.000 1.409 81 I HN 0.015 nan 8.210 nan 0.000 0.507 82 S N 3.339 118.947 115.700 -0.153 0.000 2.592 82 S HA 0.139 4.608 4.470 -0.002 0.000 0.271 82 S C 1.324 175.876 174.600 -0.079 0.000 1.326 82 S CA -0.464 57.685 58.200 -0.084 0.000 1.024 82 S CB 1.119 64.301 63.200 -0.031 0.000 0.921 82 S HN 0.717 nan 8.310 nan 0.000 0.527 83 T N 4.172 118.690 114.554 -0.060 0.000 2.635 83 T HA -0.125 4.224 4.350 -0.002 0.000 0.267 83 T C 1.351 176.031 174.700 -0.034 0.000 1.040 83 T CA 1.669 63.739 62.100 -0.049 0.000 1.156 83 T CB -0.265 68.581 68.868 -0.037 0.000 0.863 83 T HN 0.655 nan 8.240 nan 0.000 0.430 84 K N 0.779 121.166 120.400 -0.021 0.000 2.426 84 K HA 0.117 4.436 4.320 -0.002 0.000 0.193 84 K C 0.591 177.193 176.600 0.003 0.000 1.028 84 K CA -0.055 56.228 56.287 -0.008 0.000 1.047 84 K CB 0.189 32.687 32.500 -0.002 0.000 0.821 84 K HN 0.238 nan 8.250 nan 0.000 0.513 85 D N 0.911 121.311 120.400 -0.000 0.000 2.372 85 D HA 0.086 4.725 4.640 -0.002 0.000 0.243 85 D C -0.553 175.766 176.300 0.032 0.000 1.121 85 D CA 0.098 54.112 54.000 0.024 0.000 0.898 85 D CB 0.734 41.546 40.800 0.019 0.000 1.202 85 D HN -0.038 nan 8.370 nan 0.000 0.428 86 L N 2.656 123.920 121.223 0.067 0.000 2.295 86 L HA 0.356 4.695 4.340 -0.002 0.000 0.285 86 L C -0.013 176.932 176.870 0.126 0.000 1.035 86 L CA -0.883 54.006 54.840 0.081 0.000 0.806 86 L CB 1.880 43.987 42.059 0.081 0.000 1.214 86 L HN 0.089 nan 8.230 nan 0.000 0.426 87 V N 4.001 123.989 119.914 0.124 0.000 2.495 87 V HA 0.405 4.524 4.120 -0.002 0.000 0.298 87 V C -0.541 175.659 176.094 0.176 0.000 1.031 87 V CA -0.330 62.075 62.300 0.175 0.000 0.871 87 V CB 2.014 33.907 31.823 0.118 0.000 0.988 87 V HN 0.873 nan 8.190 nan 0.000 0.432 88 E N 5.672 125.980 120.200 0.179 0.000 2.133 88 E HA 0.525 4.874 4.350 -0.002 0.000 0.274 88 E C -1.430 175.253 176.600 0.139 0.000 0.930 88 E CA -0.631 55.854 56.400 0.141 0.000 0.770 88 E CB 1.438 31.196 29.700 0.098 0.000 1.104 88 E HN 0.778 nan 8.360 nan 0.000 0.403 89 L N 6.175 127.473 121.223 0.126 0.000 2.296 89 L HA 0.526 4.865 4.340 -0.002 0.000 0.286 89 L C -0.410 176.456 176.870 -0.006 0.000 1.023 89 L CA -0.599 54.300 54.840 0.099 0.000 0.812 89 L CB 1.110 43.267 42.059 0.163 0.000 1.223 89 L HN 0.538 nan 8.230 nan 0.000 0.421 90 I N 3.695 124.249 120.570 -0.026 0.000 2.533 90 I HA 0.417 4.586 4.170 -0.002 0.000 0.290 90 I C -0.832 175.222 176.117 -0.105 0.000 1.056 90 I CA -0.795 60.455 61.300 -0.083 0.000 1.057 90 I CB 2.553 40.523 38.000 -0.051 0.000 1.240 90 I HN 0.160 nan 8.210 nan 0.000 0.423 91 V N 5.691 125.509 119.914 -0.160 0.000 2.327 91 V HA 0.254 4.373 4.120 -0.002 0.000 0.272 91 V C 0.303 176.321 176.094 -0.125 0.000 1.019 91 V CA -0.321 61.891 62.300 -0.146 0.000 0.814 91 V CB 0.930 32.635 31.823 -0.198 0.000 1.040 91 V HN 0.811 nan 8.190 nan 0.000 0.440 92 E N 1.998 122.145 120.200 -0.089 0.000 2.038 92 E HA 0.010 4.359 4.350 -0.002 0.000 0.190 92 E C 0.660 177.222 176.600 -0.063 0.000 0.967 92 E CA 0.658 57.013 56.400 -0.074 0.000 0.816 92 E CB 0.223 29.888 29.700 -0.059 0.000 0.784 92 E HN 0.879 nan 8.360 nan 0.000 0.456 93 D N 0.699 121.067 120.400 -0.054 0.000 2.423 93 D HA 0.014 4.653 4.640 -0.002 0.000 0.255 93 D C 0.040 176.313 176.300 -0.044 0.000 1.174 93 D CA -0.141 53.832 54.000 -0.044 0.000 1.008 93 D CB 0.881 41.659 40.800 -0.038 0.000 1.101 93 D HN -0.059 nan 8.370 nan 0.000 0.516 94 E N -1.105 119.075 120.200 -0.034 0.000 2.370 94 E HA 0.065 4.414 4.350 -0.002 0.000 0.194 94 E C 0.295 176.882 176.600 -0.022 0.000 1.057 94 E CA -0.097 56.286 56.400 -0.028 0.000 1.011 94 E CB 0.192 29.881 29.700 -0.020 0.000 1.132 94 E HN 0.510 nan 8.360 nan 0.000 0.450 95 S N -1.540 114.144 115.700 -0.026 0.000 2.684 95 S HA 0.017 4.486 4.470 -0.002 0.000 0.268 95 S C 0.636 175.219 174.600 -0.028 0.000 1.075 95 S CA -0.339 57.847 58.200 -0.022 0.000 1.184 95 S CB 0.685 63.873 63.200 -0.021 0.000 1.129 95 S HN 0.106 nan 8.310 nan 0.000 0.630 96 T N 0.703 115.234 114.554 -0.038 0.000 2.893 96 T HA 0.740 5.089 4.350 -0.002 0.000 0.293 96 T C -1.223 173.449 174.700 -0.048 0.000 1.027 96 T CA -0.721 61.350 62.100 -0.049 0.000 0.988 96 T CB 1.852 70.681 68.868 -0.065 0.000 1.043 96 T HN 0.292 nan 8.240 nan 0.000 0.461 97 L N 1.964 123.162 121.223 -0.042 0.000 2.296 97 L HA 0.652 4.991 4.340 -0.002 0.000 0.286 97 L C -0.514 176.344 176.870 -0.020 0.000 1.023 97 L CA -0.451 54.380 54.840 -0.016 0.000 0.812 97 L CB 1.131 43.213 42.059 0.038 0.000 1.223 97 L HN 0.729 nan 8.230 nan 0.000 0.421 98 K N 4.489 124.888 120.400 -0.003 0.000 2.213 98 K HA 0.614 4.933 4.320 -0.002 0.000 0.270 98 K C -1.339 175.321 176.600 0.101 0.000 1.002 98 K CA -0.728 55.570 56.287 0.018 0.000 0.868 98 K CB 1.931 34.427 32.500 -0.008 0.000 1.093 98 K HN 0.461 nan 8.250 nan 0.000 0.454 99 V N 4.218 124.249 119.914 0.194 0.000 2.326 99 V HA 0.268 4.387 4.120 -0.002 0.000 0.281 99 V C -0.435 175.821 176.094 0.270 0.000 1.015 99 V CA -0.864 61.610 62.300 0.289 0.000 0.823 99 V CB 1.048 33.129 31.823 0.429 0.000 1.009 99 V HN 0.657 nan 8.190 nan 0.000 0.436 100 K N 5.365 125.893 120.400 0.212 0.000 2.182 100 K HA 0.837 5.156 4.320 -0.002 0.000 0.262 100 K C -1.117 175.629 176.600 0.243 0.000 0.957 100 K CA -0.499 55.855 56.287 0.111 0.000 0.842 100 K CB 2.005 34.536 32.500 0.053 0.000 1.099 100 K HN 0.663 nan 8.250 nan 0.000 0.438 101 F N -0.976 118.998 119.950 0.041 0.000 2.639 101 F HA 0.484 5.010 4.527 -0.002 0.000 0.320 101 F C 0.110 175.922 175.800 0.020 0.000 1.128 101 F CA -0.562 57.455 58.000 0.028 0.000 1.037 101 F CB 0.480 39.491 39.000 0.019 0.000 1.288 101 F HN 0.760 nan 8.300 nan 0.000 0.463 102 G N 1.969 110.819 108.800 0.084 0.000 2.582 102 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.288 102 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.288 102 G C 0.523 175.372 174.900 -0.085 0.000 1.247 102 G CA 0.187 45.291 45.100 0.007 0.000 0.972 102 G HN 1.181 nan 8.290 nan 0.000 0.557 103 S N -0.225 115.413 115.700 -0.102 0.000 2.660 103 S HA 0.444 4.913 4.470 -0.002 0.000 0.227 103 S C 0.380 174.882 174.600 -0.164 0.000 0.948 103 S CA 0.472 58.610 58.200 -0.102 0.000 0.948 103 S CB 0.010 63.175 63.200 -0.059 0.000 0.779 103 S HN 0.695 nan 8.310 nan 0.000 0.487 104 V N 1.968 121.691 119.914 -0.318 0.000 2.435 104 V HA 0.424 4.543 4.120 -0.002 0.000 0.290 104 V C -0.094 175.765 176.094 -0.392 0.000 1.030 104 V CA -0.739 61.317 62.300 -0.407 0.000 0.881 104 V CB 1.739 33.176 31.823 -0.642 0.000 0.983 104 V HN 0.250 nan 8.190 nan 0.000 0.445 105 E N 3.724 123.813 120.200 -0.185 0.000 2.185 105 E HA 0.396 4.745 4.350 -0.002 0.000 0.261 105 E C -1.957 174.657 176.600 0.023 0.000 0.879 105 E CA -0.659 55.693 56.400 -0.080 0.000 0.756 105 E CB 1.500 31.166 29.700 -0.056 0.000 1.152 105 E HN 0.664 nan 8.360 nan 0.000 0.416 106 Y N 4.379 124.652 120.300 -0.044 0.000 2.331 106 Y HA 0.415 4.964 4.550 -0.000 0.000 0.338 106 Y C -1.089 174.827 175.900 0.027 0.000 0.992 106 Y CA -0.651 57.459 58.100 0.016 0.000 1.121 106 Y CB 0.973 39.489 38.460 0.094 0.000 1.184 106 Y HN 0.321 nan 8.280 nan 0.000 0.469 107 K N 5.710 125.781 120.400 -0.547 0.000 2.270 107 K HA 0.672 4.991 4.320 -0.002 0.000 0.255 107 K C -1.774 174.432 176.600 -0.657 0.000 0.936 107 K CA -1.130 54.891 56.287 -0.442 0.000 0.809 107 K CB 2.661 35.027 32.500 -0.223 0.000 1.131 107 K HN 0.497 nan 8.250 nan 0.000 0.427 108 V N 1.659 121.328 119.914 -0.408 0.000 2.808 108 V HA 0.527 4.646 4.120 -0.002 0.000 0.308 108 V C -1.100 174.932 176.094 -0.103 0.000 1.099 108 V CA -0.657 61.485 62.300 -0.264 0.000 0.920 108 V CB 1.834 33.564 31.823 -0.154 0.000 1.014 108 V HN 0.939 nan 8.190 nan 0.000 0.425 109 A N 6.930 129.712 122.820 -0.065 0.000 2.520 109 A HA 0.546 4.865 4.320 -0.002 0.000 0.245 109 A C -0.111 177.470 177.584 -0.004 0.000 1.072 109 A CA 0.049 52.067 52.037 -0.031 0.000 0.761 109 A CB -0.135 18.854 19.000 -0.019 0.000 1.004 109 A HN 0.902 nan 8.150 nan 0.000 0.499 110 L N 2.257 123.479 121.223 -0.003 0.000 2.439 110 L HA 0.356 4.695 4.340 -0.002 0.000 0.261 110 L C 0.079 176.958 176.870 0.015 0.000 1.153 110 L CA -0.234 54.613 54.840 0.012 0.000 0.808 110 L CB 0.763 42.826 42.059 0.007 0.000 1.126 110 L HN 0.568 nan 8.230 nan 0.000 0.460 111 I N 0.586 121.169 120.570 0.022 0.000 2.437 111 I HA 0.119 4.288 4.170 -0.002 0.000 0.298 111 I C -0.021 176.106 176.117 0.018 0.000 0.984 111 I CA -0.614 60.698 61.300 0.020 0.000 1.214 111 I CB 1.411 39.426 38.000 0.025 0.000 1.365 111 I HN 0.506 nan 8.210 nan 0.000 0.469 112 D N 8.249 128.659 120.400 0.016 0.000 2.389 112 D HA 0.050 4.689 4.640 -0.002 0.000 0.263 112 D C -1.627 174.684 176.300 0.020 0.000 1.255 112 D CA -1.813 52.197 54.000 0.016 0.000 0.914 112 D CB 1.225 42.034 40.800 0.015 0.000 1.116 112 D HN 0.184 nan 8.370 nan 0.000 0.502 113 P HA -0.207 nan 4.420 nan 0.000 0.217 113 P C 1.290 178.608 177.300 0.030 0.000 1.151 113 P CA 1.495 64.609 63.100 0.023 0.000 0.849 113 P CB -0.040 31.676 31.700 0.027 0.000 0.787 114 S N -1.042 114.675 115.700 0.030 0.000 2.474 114 S HA -0.022 4.447 4.470 -0.002 0.000 0.235 114 S C 1.930 176.545 174.600 0.026 0.000 0.997 114 S CA 0.939 59.157 58.200 0.030 0.000 0.949 114 S CB -1.106 62.110 63.200 0.026 0.000 0.766 114 S HN 0.152 nan 8.310 nan 0.000 0.517 115 A N 0.984 123.819 122.820 0.024 0.000 2.123 115 A HA 0.418 4.737 4.320 -0.002 0.000 0.214 115 A C 0.945 178.543 177.584 0.024 0.000 1.152 115 A CA -0.012 52.038 52.037 0.022 0.000 0.728 115 A CB -0.370 18.642 19.000 0.020 0.000 0.814 115 A HN 0.585 nan 8.150 nan 0.000 0.464 116 I N 0.283 120.869 120.570 0.026 0.000 2.519 116 I HA 0.151 4.320 4.170 -0.002 0.000 0.287 116 I C 0.865 177.001 176.117 0.032 0.000 1.047 116 I CA -0.709 60.607 61.300 0.028 0.000 1.381 116 I CB 0.875 38.890 38.000 0.025 0.000 1.417 116 I HN 0.281 nan 8.210 nan 0.000 0.540 117 R N 6.308 126.827 120.500 0.032 0.000 2.523 117 R HA -0.067 4.272 4.340 -0.002 0.000 0.281 117 R C -0.016 176.308 176.300 0.040 0.000 0.969 117 R CA -0.254 55.867 56.100 0.034 0.000 1.093 117 R CB 0.393 30.714 30.300 0.035 0.000 0.917 117 R HN 0.612 nan 8.270 nan 0.000 0.408 118 K N 3.225 123.649 120.400 0.040 0.000 2.513 118 K HA -0.182 4.137 4.320 -0.002 0.000 0.275 118 K C -0.444 176.188 176.600 0.053 0.000 1.025 118 K CA 0.345 56.658 56.287 0.045 0.000 1.125 118 K CB 0.369 32.892 32.500 0.037 0.000 0.843 118 K HN 0.549 nan 8.250 nan 0.000 0.486 119 E N 4.469 124.710 120.200 0.069 0.000 2.558 119 E HA 0.003 4.352 4.350 -0.002 0.000 0.255 119 E C -1.875 174.765 176.600 0.067 0.000 0.968 119 E CA -1.194 55.258 56.400 0.087 0.000 0.939 119 E CB 0.398 30.179 29.700 0.135 0.000 0.921 119 E HN 0.478 nan 8.360 nan 0.000 0.477 120 P HA 0.081 nan 4.420 nan 0.000 0.272 120 P C -0.746 176.582 177.300 0.047 0.000 1.223 120 P CA -0.119 63.011 63.100 0.049 0.000 0.784 120 P CB 0.627 32.355 31.700 0.047 0.000 0.923 121 R N 1.636 122.156 120.500 0.034 0.000 2.410 121 R HA 0.396 4.735 4.340 -0.002 0.000 0.288 121 R C 0.312 176.627 176.300 0.025 0.000 1.051 121 R CA -0.951 55.164 56.100 0.024 0.000 1.021 121 R CB 0.430 30.740 30.300 0.017 0.000 1.032 121 R HN 0.530 nan 8.270 nan 0.000 0.481 122 I N 5.771 126.353 120.570 0.020 0.000 2.581 122 I HA 0.017 4.186 4.170 -0.002 0.000 0.285 122 I C -1.325 174.799 176.117 0.011 0.000 1.129 122 I CA -1.265 60.044 61.300 0.016 0.000 1.397 122 I CB 0.336 38.342 38.000 0.009 0.000 1.399 122 I HN 0.221 nan 8.210 nan 0.000 0.537 123 P HA 0.089 nan 4.420 nan 0.000 0.272 123 P C -0.825 176.488 177.300 0.023 0.000 1.223 123 P CA -0.254 62.862 63.100 0.026 0.000 0.784 123 P CB 0.587 32.311 31.700 0.039 0.000 0.923 124 E N 1.789 122.009 120.200 0.033 0.000 2.014 124 E HA 0.327 4.676 4.350 -0.002 0.000 0.275 124 E C -0.591 176.045 176.600 0.060 0.000 0.997 124 E CA -0.314 56.101 56.400 0.026 0.000 0.804 124 E CB 0.284 29.997 29.700 0.022 0.000 1.090 124 E HN 0.359 nan 8.360 nan 0.000 0.401 125 L N 3.111 124.358 121.223 0.040 0.000 2.343 125 L HA 0.319 4.658 4.340 -0.002 0.000 0.278 125 L C -0.199 176.652 176.870 -0.030 0.000 0.996 125 L CA -0.843 54.038 54.840 0.068 0.000 0.831 125 L CB 1.596 43.720 42.059 0.109 0.000 1.232 125 L HN 0.363 nan 8.230 nan 0.000 0.413 126 E N 4.725 124.870 120.200 -0.092 0.000 2.046 126 E HA 0.474 4.823 4.350 -0.002 0.000 0.279 126 E C -1.438 175.055 176.600 -0.179 0.000 0.989 126 E CA -0.074 56.249 56.400 -0.129 0.000 0.798 126 E CB 0.567 30.191 29.700 -0.125 0.000 1.086 126 E HN 0.419 nan 8.360 nan 0.000 0.399 127 L N 7.157 128.323 121.223 -0.095 0.000 2.342 127 L HA 0.413 4.752 4.340 -0.002 0.000 0.276 127 L C -1.690 175.176 176.870 -0.006 0.000 0.997 127 L CA -1.948 52.865 54.840 -0.045 0.000 0.838 127 L CB 1.648 43.733 42.059 0.043 0.000 1.224 127 L HN 0.483 nan 8.230 nan 0.000 0.416 128 P HA -0.142 nan 4.420 nan 0.000 0.213 128 P C 0.423 177.720 177.300 -0.005 0.000 1.170 128 P CA 0.844 63.935 63.100 -0.015 0.000 0.902 128 P CB 0.207 31.900 31.700 -0.012 0.000 0.789 129 A N 0.171 123.009 122.820 0.030 0.000 2.440 129 A HA 0.299 4.618 4.320 -0.002 0.000 0.251 129 A C 0.405 177.996 177.584 0.012 0.000 1.089 129 A CA 0.155 52.206 52.037 0.022 0.000 0.779 129 A CB -0.163 18.913 19.000 0.127 0.000 1.022 129 A HN -0.078 nan 8.150 nan 0.000 0.492 130 K N 2.729 123.097 120.400 -0.053 0.000 2.579 130 K HA 0.520 4.839 4.320 -0.002 0.000 0.250 130 K C -1.961 174.588 176.600 -0.086 0.000 0.952 130 K CA -0.347 55.873 56.287 -0.112 0.000 0.857 130 K CB 0.812 33.271 32.500 -0.069 0.000 1.123 130 K HN 0.566 nan 8.250 nan 0.000 0.433 131 I N 3.393 123.837 120.570 -0.210 0.000 2.465 131 I HA 0.347 4.516 4.170 -0.002 0.000 0.291 131 I C -0.484 175.455 176.117 -0.297 0.000 1.014 131 I CA -0.959 60.221 61.300 -0.200 0.000 1.093 131 I CB 2.067 39.754 38.000 -0.523 0.000 1.267 131 I HN 0.082 nan 8.210 nan 0.000 0.431 132 V N 7.048 126.851 119.914 -0.186 0.000 2.407 132 V HA 0.701 4.820 4.120 -0.002 0.000 0.291 132 V C 0.018 176.028 176.094 -0.140 0.000 1.018 132 V CA -0.448 61.741 62.300 -0.185 0.000 0.842 132 V CB 1.226 32.973 31.823 -0.126 0.000 0.996 132 V HN 0.856 nan 8.190 nan 0.000 0.426 133 M N 1.766 121.272 119.600 -0.155 0.000 2.779 133 M HA 0.728 5.207 4.480 -0.002 0.000 0.277 133 M C -1.205 175.066 176.300 -0.047 0.000 1.284 133 M CA -0.845 54.413 55.300 -0.070 0.000 0.801 133 M CB 1.982 34.572 32.600 -0.018 0.000 1.712 133 M HN 0.437 nan 8.290 nan 0.000 0.453 134 D N 0.806 121.218 120.400 0.020 0.000 2.348 134 D HA 0.506 5.145 4.640 -0.002 0.000 0.253 134 D C 1.064 177.417 176.300 0.087 0.000 1.161 134 D CA 0.444 54.472 54.000 0.046 0.000 0.876 134 D CB 1.738 42.575 40.800 0.062 0.000 1.160 134 D HN 0.723 nan 8.370 nan 0.000 0.459 135 A N 3.520 126.407 122.820 0.111 0.000 1.978 135 A HA -0.084 4.235 4.320 -0.002 0.000 0.220 135 A C 2.100 179.845 177.584 0.269 0.000 1.170 135 A CA 1.769 53.955 52.037 0.248 0.000 0.636 135 A CB -1.077 18.153 19.000 0.385 0.000 0.810 135 A HN 0.721 nan 8.150 nan 0.000 0.448 136 G N -0.615 108.284 108.800 0.166 0.000 2.446 136 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.217 136 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.217 136 G C 1.455 176.417 174.900 0.103 0.000 1.168 136 G CA 1.018 46.190 45.100 0.120 0.000 0.771 136 G HN 0.457 nan 8.290 nan 0.000 0.551 137 E N 0.093 120.359 120.200 0.109 0.000 2.051 137 E HA -0.117 4.232 4.350 -0.002 0.000 0.192 137 E C 2.087 178.667 176.600 -0.034 0.000 0.991 137 E CA 0.596 57.045 56.400 0.082 0.000 0.799 137 E CB -0.532 29.266 29.700 0.164 0.000 0.748 137 E HN 0.426 nan 8.360 nan 0.000 0.449 138 F N 2.073 121.945 119.950 -0.130 0.000 2.091 138 F HA -0.254 4.272 4.527 -0.002 0.000 0.299 138 F C 2.443 178.179 175.800 -0.107 0.000 1.103 138 F CA 2.054 59.944 58.000 -0.184 0.000 1.228 138 F CB -0.134 38.842 39.000 -0.041 0.000 0.984 138 F HN -0.076 nan 8.300 nan 0.000 0.477 139 K N 0.360 120.805 120.400 0.074 0.000 2.044 139 K HA -0.249 4.070 4.320 -0.002 0.000 0.210 139 K C 2.108 178.634 176.600 -0.122 0.000 1.049 139 K CA 2.057 58.336 56.287 -0.013 0.000 0.927 139 K CB -0.146 32.408 32.500 0.089 0.000 0.713 139 K HN 0.273 nan 8.250 nan 0.000 0.443 140 K N -0.223 120.119 120.400 -0.097 0.000 2.097 140 K HA -0.105 4.214 4.320 -0.002 0.000 0.206 140 K C 2.141 178.645 176.600 -0.160 0.000 1.049 140 K CA 1.180 57.413 56.287 -0.090 0.000 0.933 140 K CB -0.129 32.353 32.500 -0.031 0.000 0.717 140 K HN 0.198 nan 8.250 nan 0.000 0.442 141 A N 1.618 124.241 122.820 -0.328 0.000 1.877 141 A HA -0.155 4.164 4.320 -0.002 0.000 0.216 141 A C 2.063 179.462 177.584 -0.308 0.000 1.186 141 A CA 1.254 53.038 52.037 -0.420 0.000 0.620 141 A CB -0.439 17.960 19.000 -1.002 0.000 0.822 141 A HN 0.088 nan 8.150 nan 0.000 0.443 142 I N 0.121 120.452 120.570 -0.397 0.000 2.226 142 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 142 I C 2.925 178.949 176.117 -0.154 0.000 1.100 142 I CA 1.400 62.531 61.300 -0.282 0.000 1.374 142 I CB -1.698 36.083 38.000 -0.365 0.000 1.057 142 I HN 0.362 nan 8.210 nan 0.000 0.413 143 A N 0.906 123.644 122.820 -0.136 0.000 1.902 143 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 143 A C 2.594 180.142 177.584 -0.060 0.000 1.181 143 A CA 2.062 54.050 52.037 -0.083 0.000 0.623 143 A CB -0.794 18.166 19.000 -0.066 0.000 0.818 143 A HN 0.411 nan 8.150 nan 0.000 0.443 144 A N -0.046 122.738 122.820 -0.059 0.000 1.858 144 A HA 0.141 4.460 4.320 -0.002 0.000 0.216 144 A C 2.555 180.125 177.584 -0.024 0.000 1.190 144 A CA 2.286 54.306 52.037 -0.029 0.000 0.617 144 A CB -1.212 17.783 19.000 -0.010 0.000 0.827 144 A HN 1.139 nan 8.150 nan 0.000 0.443 145 A N -0.039 122.761 122.820 -0.033 0.000 1.917 145 A HA -0.261 4.058 4.320 -0.002 0.000 0.219 145 A C 1.811 179.384 177.584 -0.019 0.000 1.182 145 A CA 2.349 54.377 52.037 -0.015 0.000 0.633 145 A CB -0.858 18.135 19.000 -0.011 0.000 0.819 145 A HN 0.555 nan 8.150 nan 0.000 0.448 146 D N -0.483 119.896 120.400 -0.035 0.000 2.271 146 D HA -0.142 4.497 4.640 -0.002 0.000 0.207 146 D C 1.703 177.987 176.300 -0.027 0.000 0.983 146 D CA 1.413 55.391 54.000 -0.035 0.000 0.878 146 D CB -0.158 40.612 40.800 -0.050 0.000 0.920 146 D HN 0.529 nan 8.370 nan 0.000 0.479 147 K N -1.039 119.348 120.400 -0.022 0.000 2.459 147 K HA 0.056 4.375 4.320 -0.002 0.000 0.193 147 K C 1.130 177.724 176.600 -0.011 0.000 1.030 147 K CA 0.313 56.590 56.287 -0.016 0.000 1.026 147 K CB 0.511 33.003 32.500 -0.013 0.000 0.809 147 K HN 0.230 nan 8.250 nan 0.000 0.504 148 I N -1.349 119.216 120.570 -0.009 0.000 3.366 148 I HA 0.022 4.191 4.170 -0.002 0.000 0.267 148 I C 0.796 176.910 176.117 -0.005 0.000 1.149 148 I CA 0.351 61.649 61.300 -0.005 0.000 1.436 148 I CB 0.574 38.575 38.000 0.001 0.000 1.379 148 I HN -0.193 nan 8.210 nan 0.000 0.460 149 S N -0.987 114.710 115.700 -0.005 0.000 2.740 149 S HA 0.335 4.804 4.470 -0.002 0.000 0.300 149 S C -0.282 174.312 174.600 -0.009 0.000 1.147 149 S CA -0.582 57.614 58.200 -0.005 0.000 0.871 149 S CB 1.094 64.294 63.200 -0.000 0.000 1.173 149 S HN 0.183 nan 8.310 nan 0.000 0.510 150 D N 0.709 121.104 120.400 -0.009 0.000 2.349 150 D HA 0.122 4.761 4.640 -0.002 0.000 0.214 150 D C -0.014 176.285 176.300 -0.002 0.000 1.063 150 D CA 0.386 54.380 54.000 -0.010 0.000 0.847 150 D CB 0.525 41.318 40.800 -0.011 0.000 0.933 150 D HN 0.563 nan 8.370 nan 0.000 0.513 151 Q N 0.203 120.004 119.800 0.000 0.000 2.418 151 Q HA 0.534 4.873 4.340 -0.002 0.000 0.282 151 Q C -0.908 175.101 176.000 0.015 0.000 1.044 151 Q CA -0.998 54.806 55.803 0.003 0.000 0.813 151 Q CB 2.488 31.216 28.738 -0.017 0.000 1.428 151 Q HN -0.116 nan 8.270 nan 0.000 0.402 152 V N -1.416 118.516 119.914 0.030 0.000 3.040 152 V HA 0.731 4.850 4.120 -0.002 0.000 0.312 152 V C -0.732 175.406 176.094 0.073 0.000 1.115 152 V CA -1.063 61.285 62.300 0.081 0.000 0.998 152 V CB 1.787 33.712 31.823 0.171 0.000 1.042 152 V HN 0.860 nan 8.190 nan 0.000 0.433 153 I N 2.094 122.750 120.570 0.143 0.000 2.377 153 I HA 0.463 4.632 4.170 -0.002 0.000 0.293 153 I C -0.711 175.671 176.117 0.442 0.000 0.987 153 I CA -0.165 61.234 61.300 0.165 0.000 1.185 153 I CB 1.481 39.535 38.000 0.091 0.000 1.341 153 I HN 0.555 nan 8.210 nan 0.000 0.455 154 F N 6.051 126.146 119.950 0.242 0.000 2.361 154 F HA 0.508 5.034 4.527 -0.002 0.000 0.364 154 F C 0.517 176.479 175.800 0.271 0.000 1.120 154 F CA -0.830 57.370 58.000 0.332 0.000 1.102 154 F CB 1.031 40.411 39.000 0.633 0.000 1.183 154 F HN 0.332 nan 8.300 nan 0.000 0.476 155 R N 2.035 122.712 120.500 0.294 0.000 2.589 155 R HA 0.578 4.917 4.340 -0.002 0.000 0.293 155 R C -1.032 175.457 176.300 0.315 0.000 0.963 155 R CA -0.542 55.700 56.100 0.237 0.000 0.905 155 R CB 2.239 32.607 30.300 0.114 0.000 1.144 155 R HN 0.570 nan 8.270 nan 0.000 0.459 156 S N 1.939 117.841 115.700 0.335 0.000 2.543 156 S HA 0.490 4.959 4.470 -0.002 0.000 0.271 156 S C -1.895 172.889 174.600 0.307 0.000 1.148 156 S CA -0.694 57.760 58.200 0.423 0.000 0.914 156 S CB 1.138 64.648 63.200 0.518 0.000 1.096 156 S HN 0.754 nan 8.310 nan 0.000 0.471 157 D N 2.323 122.932 120.400 0.347 0.000 2.970 157 D HA 0.388 5.027 4.640 -0.002 0.000 0.344 157 D C 0.263 176.730 176.300 0.279 0.000 1.365 157 D CA -0.630 53.504 54.000 0.223 0.000 0.910 157 D CB 0.051 40.941 40.800 0.151 0.000 1.445 157 D HN 0.232 nan 8.370 nan 0.000 0.532 158 K N -0.264 120.237 120.400 0.168 0.000 2.211 158 K HA -0.071 4.248 4.320 -0.002 0.000 0.204 158 K C 1.407 178.158 176.600 0.252 0.000 1.047 158 K CA 1.165 57.553 56.287 0.169 0.000 0.935 158 K CB -0.196 32.355 32.500 0.086 0.000 0.728 158 K HN 0.463 nan 8.250 nan 0.000 0.452 159 E N 0.146 120.480 120.200 0.224 0.000 2.106 159 E HA -0.044 4.305 4.350 -0.002 0.000 0.192 159 E C 1.342 178.100 176.600 0.263 0.000 0.984 159 E CA 1.033 57.558 56.400 0.208 0.000 0.806 159 E CB 0.042 29.827 29.700 0.142 0.000 0.750 159 E HN 0.377 nan 8.360 nan 0.000 0.458 160 G N 0.174 109.156 108.800 0.304 0.000 2.356 160 G HA2 0.119 4.078 3.960 -0.002 0.000 0.266 160 G HA3 0.119 4.078 3.960 -0.002 0.000 0.266 160 G C -1.841 173.086 174.900 0.045 0.000 1.312 160 G CA -0.534 44.550 45.100 -0.028 0.000 0.922 160 G HN 0.076 nan 8.290 nan 0.000 0.480 161 F N 1.544 121.296 119.950 -0.330 0.000 2.443 161 F HA 0.898 5.424 4.527 -0.002 0.000 0.335 161 F C 0.246 176.088 175.800 0.071 0.000 1.104 161 F CA -0.999 56.941 58.000 -0.101 0.000 1.013 161 F CB 1.622 40.497 39.000 -0.209 0.000 1.136 161 F HN 0.520 nan 8.300 nan 0.000 0.470 162 R N 6.175 126.313 120.500 -0.604 0.000 2.673 162 R HA 0.632 4.971 4.340 -0.002 0.000 0.281 162 R C -1.559 174.416 176.300 -0.542 0.000 0.991 162 R CA -0.869 54.982 56.100 -0.414 0.000 0.896 162 R CB 2.356 32.588 30.300 -0.114 0.000 1.201 162 R HN 0.659 nan 8.270 nan 0.000 0.457 163 I N 2.997 123.435 120.570 -0.221 0.000 2.410 163 I HA 0.273 4.442 4.170 -0.002 0.000 0.286 163 I C -0.348 175.817 176.117 0.081 0.000 1.009 163 I CA -0.515 60.776 61.300 -0.016 0.000 1.111 163 I CB 1.791 39.772 38.000 -0.032 0.000 1.262 163 I HN 0.592 nan 8.210 nan 0.000 0.443 164 E N 5.951 126.215 120.200 0.106 0.000 2.293 164 E HA 0.872 5.221 4.350 -0.002 0.000 0.270 164 E C -1.435 175.207 176.600 0.070 0.000 0.879 164 E CA -1.161 55.281 56.400 0.071 0.000 0.756 164 E CB 2.853 32.577 29.700 0.039 0.000 1.208 164 E HN 0.542 nan 8.360 nan 0.000 0.428 165 A N 1.068 123.915 122.820 0.046 0.000 2.449 165 A HA 0.793 5.112 4.320 -0.002 0.000 0.302 165 A C -0.937 176.657 177.584 0.018 0.000 1.048 165 A CA -0.525 51.532 52.037 0.032 0.000 0.708 165 A CB 1.705 20.722 19.000 0.028 0.000 1.274 165 A HN 0.732 nan 8.150 nan 0.000 0.410 166 K N 0.720 121.126 120.400 0.010 0.000 2.397 166 K HA 0.807 5.126 4.320 -0.002 0.000 0.253 166 K C 0.138 176.738 176.600 0.001 0.000 0.932 166 K CA -0.170 56.119 56.287 0.004 0.000 0.795 166 K CB 1.780 34.282 32.500 0.002 0.000 1.159 166 K HN 2.051 nan 8.250 nan 0.000 0.424 167 G N -0.215 108.584 108.800 -0.001 0.000 2.887 167 G HA2 0.471 4.430 3.960 -0.002 0.000 0.277 167 G HA3 0.471 4.430 3.960 -0.002 0.000 0.277 167 G C -0.212 174.686 174.900 -0.003 0.000 1.346 167 G CA -0.161 44.938 45.100 -0.003 0.000 1.058 167 G HN 0.590 nan 8.290 nan 0.000 0.535 168 D N -1.097 119.300 120.400 -0.004 0.000 2.234 168 D HA -0.066 4.573 4.640 -0.002 0.000 0.205 168 D C 1.746 178.044 176.300 -0.004 0.000 0.962 168 D CA 0.652 54.650 54.000 -0.004 0.000 0.855 168 D CB 0.843 41.641 40.800 -0.005 0.000 0.951 168 D HN 0.088 nan 8.370 nan 0.000 0.500 169 V N 0.788 120.700 119.914 -0.004 0.000 3.548 169 V HA 0.064 4.183 4.120 -0.002 0.000 0.279 169 V C -1.052 175.041 176.094 -0.003 0.000 1.446 169 V CA 0.231 62.529 62.300 -0.003 0.000 1.023 169 V CB 0.546 32.367 31.823 -0.003 0.000 0.820 169 V HN 0.114 nan 8.190 nan 0.000 0.438 170 D N -0.405 119.993 120.400 -0.002 0.000 2.626 170 D HA 0.585 5.224 4.640 -0.002 0.000 0.278 170 D C -0.753 175.548 176.300 0.000 0.000 1.211 170 D CA 0.016 54.016 54.000 -0.001 0.000 0.903 170 D CB 1.812 42.612 40.800 -0.001 0.000 1.408 170 D HN 0.195 nan 8.370 nan 0.000 0.454 171 S N -1.076 114.625 115.700 0.002 0.000 2.596 171 S HA 0.753 5.222 4.470 -0.002 0.000 0.270 171 S C -1.238 173.368 174.600 0.009 0.000 1.155 171 S CA -0.927 57.276 58.200 0.005 0.000 0.827 171 S CB 1.379 64.581 63.200 0.002 0.000 1.130 171 S HN 0.699 nan 8.310 nan 0.000 0.467 172 I N 1.001 121.580 120.570 0.016 0.000 2.722 172 I HA 0.730 4.899 4.170 -0.002 0.000 0.295 172 I C -1.827 174.312 176.117 0.036 0.000 1.161 172 I CA -0.815 60.500 61.300 0.026 0.000 1.032 172 I CB 2.063 40.080 38.000 0.029 0.000 1.244 172 I HN 0.675 nan 8.210 nan 0.000 0.421 173 V N 7.115 127.054 119.914 0.043 0.000 2.569 173 V HA 0.362 4.481 4.120 -0.002 0.000 0.301 173 V C -0.914 175.232 176.094 0.086 0.000 1.044 173 V CA -0.589 61.739 62.300 0.047 0.000 0.874 173 V CB 1.685 33.507 31.823 -0.002 0.000 1.002 173 V HN 0.518 nan 8.190 nan 0.000 0.424 174 F N 5.118 125.042 119.950 -0.043 0.000 2.410 174 F HA 0.771 5.297 4.527 -0.001 0.000 0.349 174 F C -0.420 175.359 175.800 -0.034 0.000 1.117 174 F CA -0.023 57.949 58.000 -0.046 0.000 1.104 174 F CB 0.888 39.840 39.000 -0.081 0.000 1.122 174 F HN 0.692 nan 8.300 nan 0.000 0.483 175 H N 6.619 125.206 119.070 -0.806 0.000 2.856 175 H HA 0.593 5.148 4.556 -0.002 0.000 0.355 175 H C -1.647 173.286 175.328 -0.659 0.000 1.079 175 H CA -0.942 54.753 56.048 -0.588 0.000 1.240 175 H CB 1.324 30.907 29.762 -0.299 0.000 1.701 175 H HN 0.744 nan 8.280 nan 0.000 0.527 176 M N 3.981 123.004 119.600 -0.962 0.000 2.386 176 M HA 0.269 4.748 4.480 -0.002 0.000 0.293 176 M C -0.300 175.567 176.300 -0.722 0.000 1.120 176 M CA -0.929 53.926 55.300 -0.741 0.000 0.909 176 M CB 2.459 34.827 32.600 -0.388 0.000 1.661 176 M HN 0.820 nan 8.290 nan 0.000 0.452 177 T N -2.451 111.768 114.554 -0.558 0.000 2.862 177 T HA 0.280 4.629 4.350 -0.002 0.000 0.276 177 T C 0.883 175.427 174.700 -0.261 0.000 0.974 177 T CA -0.506 61.392 62.100 -0.337 0.000 0.966 177 T CB 1.409 70.171 68.868 -0.177 0.000 1.072 177 T HN 0.839 nan 8.240 nan 0.000 0.538 178 E N 0.089 120.233 120.200 -0.093 0.000 2.118 178 E HA -0.178 4.171 4.350 -0.002 0.000 0.195 178 E C 1.883 178.489 176.600 0.010 0.000 0.992 178 E CA 1.772 58.211 56.400 0.065 0.000 0.804 178 E CB -0.547 29.320 29.700 0.278 0.000 0.741 178 E HN 0.791 nan 8.360 nan 0.000 0.458 179 T N 0.723 115.267 114.554 -0.017 0.000 2.684 179 T HA -0.186 4.163 4.350 -0.002 0.000 0.267 179 T C 1.491 176.165 174.700 -0.043 0.000 1.036 179 T CA 1.793 63.880 62.100 -0.021 0.000 1.148 179 T CB -0.238 68.614 68.868 -0.027 0.000 0.863 179 T HN 0.333 nan 8.240 nan 0.000 0.436 180 E N 0.377 120.525 120.200 -0.086 0.000 2.158 180 E HA 0.113 4.462 4.350 -0.002 0.000 0.191 180 E C 0.393 176.949 176.600 -0.073 0.000 0.982 180 E CA 0.183 56.529 56.400 -0.089 0.000 0.823 180 E CB -0.116 29.499 29.700 -0.141 0.000 0.766 180 E HN 0.425 nan 8.360 nan 0.000 0.468 181 L N 1.084 122.250 121.223 -0.096 0.000 2.452 181 L HA 0.082 4.421 4.340 -0.002 0.000 0.267 181 L C 1.429 178.282 176.870 -0.027 0.000 1.188 181 L CA -0.181 54.615 54.840 -0.074 0.000 0.821 181 L CB 0.638 42.613 42.059 -0.139 0.000 1.102 181 L HN 0.036 nan 8.230 nan 0.000 0.470 182 I N -0.022 120.533 120.570 -0.025 0.000 2.252 182 I HA -0.102 4.067 4.170 -0.002 0.000 0.245 182 I C 0.935 177.052 176.117 -0.000 0.000 1.102 182 I CA 1.337 62.627 61.300 -0.016 0.000 1.385 182 I CB 0.065 38.049 38.000 -0.027 0.000 1.064 182 I HN 0.643 nan 8.210 nan 0.000 0.414 183 E N -0.206 120.000 120.200 0.010 0.000 2.343 183 E HA 0.377 4.726 4.350 -0.002 0.000 0.278 183 E C -1.785 174.899 176.600 0.140 0.000 0.910 183 E CA -0.620 55.804 56.400 0.041 0.000 0.757 183 E CB 2.392 32.089 29.700 -0.005 0.000 1.218 183 E HN -0.102 nan 8.360 nan 0.000 0.435 184 F N 4.522 124.436 119.950 -0.061 0.000 2.651 184 F HA 0.246 4.772 4.527 -0.002 0.000 0.329 184 F C -0.375 175.405 175.800 -0.032 0.000 1.186 184 F CA -0.892 57.076 58.000 -0.054 0.000 1.046 184 F CB 1.206 40.187 39.000 -0.033 0.000 1.296 184 F HN 0.514 nan 8.300 nan 0.000 0.497 185 N N 2.894 121.274 118.700 -0.533 0.000 2.336 185 N HA 0.155 4.894 4.740 -0.002 0.000 0.189 185 N C 1.256 176.377 175.510 -0.648 0.000 1.113 185 N CA 0.676 53.455 53.050 -0.452 0.000 0.858 185 N CB 0.092 38.427 38.487 -0.254 0.000 0.970 185 N HN 1.106 nan 8.380 nan 0.000 0.471 186 G N -0.531 107.415 108.800 -1.425 0.000 2.258 186 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.274 186 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.274 186 G C 0.440 175.109 174.900 -0.385 0.000 1.021 186 G CA 0.315 44.854 45.100 -0.935 0.000 0.798 186 G HN 0.777 nan 8.290 nan 0.000 0.507 187 G N -0.712 107.882 108.800 -0.344 0.000 2.544 187 G HA2 0.457 4.416 3.960 -0.002 0.000 0.242 187 G HA3 0.457 4.416 3.960 -0.002 0.000 0.242 187 G C 0.045 174.946 174.900 0.001 0.000 1.247 187 G CA -0.306 44.723 45.100 -0.118 0.000 0.840 187 G HN 0.488 nan 8.290 nan 0.000 0.578 188 E N 0.058 120.275 120.200 0.028 0.000 2.167 188 E HA 0.515 4.864 4.350 -0.002 0.000 0.284 188 E C -0.007 176.651 176.600 0.096 0.000 1.016 188 E CA -0.157 56.289 56.400 0.076 0.000 0.817 188 E CB 1.498 31.230 29.700 0.055 0.000 1.080 188 E HN 0.613 nan 8.360 nan 0.000 0.397 189 A N 3.998 126.908 122.820 0.149 0.000 2.604 189 A HA 0.662 4.981 4.320 -0.002 0.000 0.295 189 A C -1.129 176.579 177.584 0.206 0.000 1.067 189 A CA -0.719 51.420 52.037 0.171 0.000 0.683 189 A CB 1.938 21.058 19.000 0.200 0.000 1.281 189 A HN 0.548 nan 8.150 nan 0.000 0.407 190 R N 1.304 121.915 120.500 0.185 0.000 2.518 190 R HA 0.618 4.957 4.340 -0.002 0.000 0.287 190 R C -1.720 174.653 176.300 0.121 0.000 1.135 190 R CA -0.003 56.199 56.100 0.169 0.000 0.967 190 R CB 1.702 32.068 30.300 0.111 0.000 1.212 190 R HN 0.816 nan 8.270 nan 0.000 0.422 191 S N 3.742 119.508 115.700 0.110 0.000 2.564 191 S HA 0.541 5.010 4.470 -0.002 0.000 0.274 191 S C -1.135 173.194 174.600 -0.453 0.000 1.124 191 S CA -0.753 57.349 58.200 -0.162 0.000 0.869 191 S CB 2.240 65.389 63.200 -0.084 0.000 1.105 191 S HN 0.684 nan 8.310 nan 0.000 0.472 192 M N 2.590 121.739 119.600 -0.751 0.000 2.364 192 M HA 0.743 5.222 4.480 -0.002 0.000 0.334 192 M C -2.126 173.539 176.300 -1.059 0.000 1.107 192 M CA -0.263 54.651 55.300 -0.643 0.000 0.988 192 M CB 0.652 33.069 32.600 -0.306 0.000 1.673 192 M HN 0.634 nan 8.290 nan 0.000 0.441 193 F N 0.862 120.700 119.950 -0.188 0.000 2.603 193 F HA 0.544 5.070 4.527 -0.002 0.000 0.317 193 F C 0.006 175.733 175.800 -0.121 0.000 1.066 193 F CA -0.991 56.894 58.000 -0.191 0.000 0.941 193 F CB 2.071 40.874 39.000 -0.329 0.000 1.291 193 F HN 0.597 nan 8.300 nan 0.000 0.472 194 S N 0.540 116.318 115.700 0.131 0.000 2.505 194 S HA 0.227 4.696 4.470 -0.002 0.000 0.276 194 S C 0.622 175.263 174.600 0.068 0.000 1.274 194 S CA -0.698 57.559 58.200 0.096 0.000 1.053 194 S CB 1.086 64.387 63.200 0.168 0.000 0.919 194 S HN 0.504 nan 8.310 nan 0.000 0.490 195 V N 3.369 123.297 119.914 0.022 0.000 2.469 195 V HA -0.152 3.967 4.120 -0.002 0.000 0.251 195 V C 2.157 178.209 176.094 -0.069 0.000 1.064 195 V CA 2.133 64.423 62.300 -0.016 0.000 1.066 195 V CB -0.735 31.076 31.823 -0.020 0.000 0.667 195 V HN 0.868 nan 8.190 nan 0.000 0.461 196 D N -1.020 119.334 120.400 -0.077 0.000 2.144 196 D HA -0.184 4.455 4.640 -0.002 0.000 0.199 196 D C 2.055 178.177 176.300 -0.297 0.000 0.984 196 D CA 1.525 55.423 54.000 -0.170 0.000 0.834 196 D CB -0.126 40.568 40.800 -0.178 0.000 0.955 196 D HN 0.531 nan 8.370 nan 0.000 0.465 197 Y N 1.168 121.250 120.300 -0.363 0.000 2.200 197 Y HA -0.075 4.473 4.550 -0.002 0.000 0.290 197 Y C 2.577 177.790 175.900 -1.144 0.000 1.137 197 Y CA 0.612 58.270 58.100 -0.736 0.000 1.163 197 Y CB -0.308 37.761 38.460 -0.652 0.000 0.988 197 Y HN -0.103 nan 8.280 nan 0.000 0.518 198 L N -0.232 120.713 121.223 -0.463 0.000 2.042 198 L HA -0.274 4.065 4.340 -0.002 0.000 0.210 198 L C 2.247 179.037 176.870 -0.134 0.000 1.076 198 L CA 1.572 56.286 54.840 -0.211 0.000 0.749 198 L CB -0.547 41.535 42.059 0.038 0.000 0.893 198 L HN 0.152 nan 8.230 nan 0.000 0.432 199 K N -0.147 120.148 120.400 -0.174 0.000 2.026 199 K HA -0.225 4.094 4.320 -0.002 0.000 0.208 199 K C 2.128 178.648 176.600 -0.134 0.000 1.048 199 K CA 1.433 57.644 56.287 -0.126 0.000 0.929 199 K CB -0.083 32.340 32.500 -0.128 0.000 0.713 199 K HN 0.049 nan 8.250 nan 0.000 0.439 200 E N 0.418 120.476 120.200 -0.237 0.000 2.110 200 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 200 E C 1.551 178.085 176.600 -0.110 0.000 0.988 200 E CA 1.380 57.658 56.400 -0.203 0.000 0.804 200 E CB -0.151 29.375 29.700 -0.290 0.000 0.745 200 E HN 0.305 nan 8.360 nan 0.000 0.458 201 F N -0.768 119.003 119.950 -0.299 0.000 2.113 201 F HA -0.223 4.303 4.527 -0.002 0.000 0.297 201 F C 2.415 178.038 175.800 -0.294 0.000 1.103 201 F CA 0.437 58.129 58.000 -0.514 0.000 1.248 201 F CB -0.333 38.433 39.000 -0.391 0.000 0.999 201 F HN 0.108 nan 8.300 nan 0.000 0.475 202 C N 0.571 119.914 119.300 0.072 0.000 2.422 202 C HA -0.140 4.319 4.460 -0.002 0.000 0.286 202 C C 2.363 177.316 174.990 -0.062 0.000 1.412 202 C CA 0.645 59.672 59.018 0.015 0.000 1.786 202 C CB -1.233 26.583 27.740 0.127 0.000 1.835 202 C HN 0.374 nan 8.230 nan 0.000 0.533 203 K N 0.108 120.477 120.400 -0.052 0.000 2.360 203 K HA -0.082 4.237 4.320 -0.002 0.000 0.201 203 K C 1.665 178.241 176.600 -0.040 0.000 1.046 203 K CA 0.782 57.047 56.287 -0.036 0.000 0.945 203 K CB -0.126 32.358 32.500 -0.027 0.000 0.750 203 K HN 0.392 nan 8.250 nan 0.000 0.464 204 V N 0.100 119.961 119.914 -0.088 0.000 3.647 204 V HA 0.207 4.326 4.120 -0.002 0.000 0.279 204 V C -0.046 175.966 176.094 -0.137 0.000 1.314 204 V CA 0.101 62.349 62.300 -0.087 0.000 1.125 204 V CB 0.234 32.028 31.823 -0.050 0.000 0.907 204 V HN 0.222 nan 8.190 nan 0.000 0.434 205 A N -1.300 121.421 122.820 -0.165 0.000 2.479 205 A HA 0.940 5.259 4.320 -0.002 0.000 0.296 205 A C -0.045 177.548 177.584 0.015 0.000 1.121 205 A CA 0.009 51.999 52.037 -0.080 0.000 0.743 205 A CB 1.866 20.790 19.000 -0.128 0.000 1.323 205 A HN 0.539 nan 8.150 nan 0.000 0.415 206 G N -0.870 107.966 108.800 0.060 0.000 2.721 206 G HA2 0.523 4.482 3.960 -0.002 0.000 0.296 206 G HA3 0.523 4.482 3.960 -0.002 0.000 0.296 206 G C -0.626 174.320 174.900 0.076 0.000 1.383 206 G CA -0.296 44.841 45.100 0.061 0.000 0.788 206 G HN 0.876 nan 8.290 nan 0.000 0.500 207 S N -0.791 114.946 115.700 0.060 0.000 2.552 207 S HA 0.411 4.880 4.470 -0.002 0.000 0.289 207 S C 1.418 176.046 174.600 0.048 0.000 1.304 207 S CA 1.734 59.968 58.200 0.057 0.000 1.063 207 S CB 0.699 63.925 63.200 0.044 0.000 0.848 207 S HN 2.213 nan 8.310 nan 0.000 0.499 208 G N 3.402 112.230 108.800 0.047 0.000 2.254 208 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.225 208 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.225 208 G C -0.341 174.583 174.900 0.039 0.000 1.003 208 G CA -0.185 44.936 45.100 0.035 0.000 0.622 208 G HN 0.640 nan 8.290 nan 0.000 0.507 209 D N 0.633 121.069 120.400 0.061 0.000 2.302 209 D HA 0.513 5.152 4.640 -0.002 0.000 0.248 209 D C 0.189 176.531 176.300 0.070 0.000 1.094 209 D CA -0.258 53.787 54.000 0.076 0.000 0.897 209 D CB 2.077 42.947 40.800 0.117 0.000 1.200 209 D HN 0.239 nan 8.370 nan 0.000 0.429 210 L N 2.441 123.686 121.223 0.037 0.000 2.326 210 L HA 0.344 4.683 4.340 -0.002 0.000 0.278 210 L C -1.071 175.749 176.870 -0.082 0.000 1.092 210 L CA -0.470 54.357 54.840 -0.021 0.000 0.810 210 L CB 1.009 43.046 42.059 -0.036 0.000 1.153 210 L HN 0.218 nan 8.230 nan 0.000 0.439 211 L N 4.101 125.207 121.223 -0.194 0.000 2.362 211 L HA 0.628 4.967 4.340 -0.002 0.000 0.275 211 L C -0.754 175.858 176.870 -0.430 0.000 0.998 211 L CA 0.143 54.715 54.840 -0.447 0.000 0.820 211 L CB 2.055 43.736 42.059 -0.631 0.000 1.270 211 L HN 0.633 nan 8.230 nan 0.000 0.415 212 T N 6.351 120.624 114.554 -0.468 0.000 2.770 212 T HA 0.612 4.961 4.350 -0.002 0.000 0.283 212 T C -0.149 174.214 174.700 -0.562 0.000 0.988 212 T CA -0.107 61.723 62.100 -0.450 0.000 0.957 212 T CB 0.709 69.373 68.868 -0.340 0.000 0.930 212 T HN 0.422 nan 8.240 nan 0.000 0.443 213 I N 3.749 123.961 120.570 -0.595 0.000 2.354 213 I HA 0.309 4.478 4.170 -0.002 0.000 0.292 213 I C -0.034 175.776 176.117 -0.511 0.000 0.989 213 I CA -0.887 60.102 61.300 -0.518 0.000 1.188 213 I CB 0.980 38.645 38.000 -0.560 0.000 1.342 213 I HN 0.512 nan 8.210 nan 0.000 0.457 214 H N 6.849 125.859 119.070 -0.100 0.000 2.638 214 H HA 0.462 5.017 4.556 -0.002 0.000 0.303 214 H C -1.025 174.332 175.328 0.047 0.000 1.034 214 H CA -0.629 55.399 56.048 -0.035 0.000 1.225 214 H CB 2.043 31.784 29.762 -0.036 0.000 1.394 214 H HN 0.320 nan 8.280 nan 0.000 0.477 215 L N 2.565 123.893 121.223 0.176 0.000 2.362 215 L HA 0.699 5.038 4.340 -0.002 0.000 0.271 215 L C 0.097 177.092 176.870 0.208 0.000 1.002 215 L CA -0.248 54.746 54.840 0.256 0.000 0.818 215 L CB 2.065 44.325 42.059 0.335 0.000 1.298 215 L HN 0.689 nan 8.230 nan 0.000 0.420 216 G N 1.127 110.071 108.800 0.240 0.000 3.176 216 G HA2 0.551 4.510 3.960 -0.002 0.000 0.272 216 G HA3 0.551 4.510 3.960 -0.002 0.000 0.272 216 G C -1.360 173.660 174.900 0.200 0.000 1.349 216 G CA -0.514 44.674 45.100 0.147 0.000 0.953 216 G HN 0.460 nan 8.290 nan 0.000 0.559 217 T N 1.934 116.580 114.554 0.154 0.000 2.770 217 T HA 0.335 4.684 4.350 -0.002 0.000 0.297 217 T C -0.036 174.801 174.700 0.227 0.000 0.997 217 T CA -0.280 61.917 62.100 0.162 0.000 0.949 217 T CB 0.496 69.428 68.868 0.107 0.000 0.941 217 T HN 0.559 nan 8.240 nan 0.000 0.457 218 N N 1.774 120.565 118.700 0.151 0.000 2.740 218 N HA -0.177 4.562 4.740 -0.002 0.000 0.248 218 N C -1.038 174.562 175.510 0.151 0.000 1.062 218 N CA 0.939 54.040 53.050 0.085 0.000 0.704 218 N CB -1.259 37.257 38.487 0.049 0.000 0.968 218 N HN 0.641 nan 8.380 nan 0.000 0.547 219 Y N -0.640 119.702 120.300 0.071 0.000 2.605 219 Y HA 0.490 5.038 4.550 -0.002 0.000 0.343 219 Y C -2.023 174.005 175.900 0.213 0.000 1.036 219 Y CA -1.873 56.294 58.100 0.112 0.000 1.065 219 Y CB 1.626 40.152 38.460 0.109 0.000 1.288 219 Y HN -0.152 nan 8.280 nan 0.000 0.481 220 P HA 0.038 nan 4.420 nan 0.000 0.269 220 P C -1.182 176.315 177.300 0.328 0.000 1.217 220 P CA 0.007 63.297 63.100 0.317 0.000 0.783 220 P CB 0.678 32.483 31.700 0.176 0.000 0.898 221 V N 2.795 122.797 119.914 0.148 0.000 2.547 221 V HA 0.413 4.532 4.120 -0.002 0.000 0.299 221 V C -0.239 175.874 176.094 0.031 0.000 1.040 221 V CA -0.802 61.519 62.300 0.035 0.000 0.913 221 V CB 1.123 32.738 31.823 -0.347 0.000 0.992 221 V HN 0.368 nan 8.190 nan 0.000 0.449 222 R N 6.295 126.846 120.500 0.084 0.000 2.265 222 R HA 0.551 4.890 4.340 -0.002 0.000 0.328 222 R C -1.229 175.070 176.300 -0.003 0.000 0.969 222 R CA -0.457 55.687 56.100 0.073 0.000 0.832 222 R CB 1.231 31.624 30.300 0.155 0.000 1.139 222 R HN 0.616 nan 8.270 nan 0.000 0.457 223 L N 4.255 125.443 121.223 -0.058 0.000 2.313 223 L HA 0.362 4.701 4.340 -0.002 0.000 0.273 223 L C -0.503 176.208 176.870 -0.266 0.000 1.028 223 L CA -0.869 53.832 54.840 -0.232 0.000 0.871 223 L CB 1.566 43.559 42.059 -0.109 0.000 1.242 223 L HN 0.305 nan 8.230 nan 0.000 0.434 224 V N 3.417 123.129 119.914 -0.336 0.000 2.339 224 V HA 0.265 4.384 4.120 -0.002 0.000 0.261 224 V C -0.021 175.871 176.094 -0.337 0.000 1.058 224 V CA -0.176 61.992 62.300 -0.221 0.000 0.897 224 V CB 0.163 31.928 31.823 -0.097 0.000 1.052 224 V HN 0.339 nan 8.190 nan 0.000 0.480 225 F N 2.637 122.539 119.950 -0.080 0.000 2.404 225 F HA 0.417 4.943 4.527 -0.002 0.000 0.345 225 F C 0.910 176.675 175.800 -0.058 0.000 1.110 225 F CA -0.386 57.578 58.000 -0.060 0.000 1.130 225 F CB 1.088 40.080 39.000 -0.014 0.000 1.129 225 F HN 0.433 nan 8.300 nan 0.000 0.500 226 E N 5.178 125.441 120.200 0.104 0.000 2.101 226 E HA 0.436 4.785 4.350 -0.002 0.000 0.260 226 E C -0.883 175.754 176.600 0.063 0.000 0.897 226 E CA -0.333 56.096 56.400 0.048 0.000 0.744 226 E CB 1.172 30.874 29.700 0.002 0.000 1.140 226 E HN 0.488 nan 8.360 nan 0.000 0.419 227 L N 0.842 122.093 121.223 0.046 0.000 2.298 227 L HA 0.466 4.805 4.340 -0.002 0.000 0.268 227 L C 0.421 177.289 176.870 -0.003 0.000 1.010 227 L CA -1.352 53.506 54.840 0.030 0.000 0.812 227 L CB 1.147 43.220 42.059 0.024 0.000 1.331 227 L HN 0.186 nan 8.230 nan 0.000 0.450 228 V N 0.750 120.658 119.914 -0.009 0.000 5.616 228 V HA -0.223 3.896 4.120 -0.002 0.000 0.301 228 V C 1.081 177.162 176.094 -0.022 0.000 0.564 228 V CA 0.994 63.280 62.300 -0.023 0.000 0.653 228 V CB -2.449 29.347 31.823 -0.045 0.000 0.372 228 V HN 1.265 nan 8.190 nan 0.000 1.029 229 G N -0.519 108.275 108.800 -0.010 0.000 2.273 229 G HA2 0.150 4.109 3.960 -0.002 0.000 0.280 229 G HA3 0.150 4.109 3.960 -0.002 0.000 0.280 229 G C 1.608 176.500 174.900 -0.014 0.000 1.047 229 G CA 0.841 45.936 45.100 -0.009 0.000 0.869 229 G HN 2.675 nan 8.290 nan 0.000 0.502 230 G N -1.316 107.477 108.800 -0.013 0.000 2.159 230 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.256 230 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.256 230 G C 1.129 176.011 174.900 -0.030 0.000 0.977 230 G CA 1.151 46.241 45.100 -0.017 0.000 0.652 230 G HN 0.962 nan 8.290 nan 0.000 0.531 231 R N 0.029 120.503 120.500 -0.042 0.000 2.246 231 R HA 0.496 4.835 4.340 -0.002 0.000 0.199 231 R C 1.145 177.392 176.300 -0.089 0.000 0.984 231 R CA 1.073 57.132 56.100 -0.069 0.000 1.015 231 R CB 0.341 30.591 30.300 -0.083 0.000 0.930 231 R HN 0.718 nan 8.270 nan 0.000 0.475 232 A N 1.336 124.116 122.820 -0.066 0.000 2.435 232 A HA 0.531 4.850 4.320 -0.002 0.000 0.304 232 A C -1.253 176.309 177.584 -0.036 0.000 1.064 232 A CA -0.688 51.309 52.037 -0.067 0.000 0.727 232 A CB 1.731 20.685 19.000 -0.077 0.000 1.284 232 A HN 0.034 nan 8.150 nan 0.000 0.415 233 K N 1.631 122.008 120.400 -0.039 0.000 2.502 233 K HA 0.617 4.936 4.320 -0.002 0.000 0.254 233 K C -1.839 174.732 176.600 -0.047 0.000 0.947 233 K CA -0.353 55.920 56.287 -0.024 0.000 0.834 233 K CB 1.648 34.135 32.500 -0.022 0.000 1.112 233 K HN 0.436 nan 8.250 nan 0.000 0.427 234 V N 4.164 124.064 119.914 -0.023 0.000 2.378 234 V HA 0.292 4.411 4.120 -0.002 0.000 0.288 234 V C -0.586 175.456 176.094 -0.086 0.000 1.016 234 V CA -0.736 61.498 62.300 -0.109 0.000 0.840 234 V CB 1.306 33.051 31.823 -0.131 0.000 0.994 234 V HN 0.809 nan 8.190 nan 0.000 0.431 235 E N 4.188 124.257 120.200 -0.219 0.000 2.158 235 E HA 0.516 4.865 4.350 -0.002 0.000 0.271 235 E C -1.814 174.577 176.600 -0.348 0.000 0.911 235 E CA -0.581 55.715 56.400 -0.173 0.000 0.767 235 E CB 1.394 31.032 29.700 -0.103 0.000 1.120 235 E HN 0.645 nan 8.360 nan 0.000 0.405 236 Y N 3.755 123.953 120.300 -0.171 0.000 2.364 236 Y HA 0.442 4.991 4.550 -0.002 0.000 0.340 236 Y C -0.122 175.612 175.900 -0.278 0.000 0.975 236 Y CA -0.895 56.957 58.100 -0.414 0.000 1.089 236 Y CB 1.525 39.378 38.460 -1.011 0.000 1.192 236 Y HN 0.416 nan 8.280 nan 0.000 0.454 237 I N 5.235 125.791 120.570 -0.023 0.000 2.389 237 I HA 0.292 4.461 4.170 -0.002 0.000 0.288 237 I C -1.303 174.850 176.117 0.060 0.000 0.999 237 I CA -0.815 60.497 61.300 0.019 0.000 1.129 237 I CB 1.641 39.656 38.000 0.025 0.000 1.288 237 I HN 0.326 nan 8.210 nan 0.000 0.444 238 L N 6.681 127.941 121.223 0.062 0.000 2.356 238 L HA 0.754 5.093 4.340 -0.002 0.000 0.277 238 L C 0.084 177.012 176.870 0.098 0.000 0.996 238 L CA -0.229 54.651 54.840 0.066 0.000 0.822 238 L CB 1.561 43.687 42.059 0.110 0.000 1.256 238 L HN 0.680 nan 8.230 nan 0.000 0.413 239 A N 7.085 129.938 122.820 0.054 0.000 2.462 239 A HA 0.608 4.927 4.320 -0.002 0.000 0.243 239 A C -2.389 175.305 177.584 0.183 0.000 1.076 239 A CA -0.769 51.320 52.037 0.087 0.000 0.773 239 A CB -0.657 18.340 19.000 -0.006 0.000 1.010 239 A HN 0.613 nan 8.150 nan 0.000 0.493 240 P HA 0.400 nan 4.420 nan 0.000 0.278 240 P C -1.066 176.157 177.300 -0.129 0.000 1.266 240 P CA -0.538 62.512 63.100 -0.084 0.000 0.807 240 P CB 0.788 32.382 31.700 -0.177 0.000 1.094 241 R N 0.834 121.202 120.500 -0.219 0.000 2.494 241 R HA 0.590 4.929 4.340 -0.002 0.000 0.305 241 R C -0.203 176.012 176.300 -0.142 0.000 0.959 241 R CA -1.040 54.979 56.100 -0.135 0.000 0.864 241 R CB 0.269 30.515 30.300 -0.090 0.000 1.159 241 R HN 0.230 nan 8.270 nan 0.000 0.446 242 I N 2.346 122.860 120.570 -0.093 0.000 2.826 242 I HA -0.118 4.051 4.170 -0.002 0.000 0.295 242 I C 0.727 176.802 176.117 -0.069 0.000 1.213 242 I CA 0.967 62.223 61.300 -0.073 0.000 1.436 242 I CB 0.271 38.241 38.000 -0.050 0.000 1.348 242 I HN 0.690 nan 8.210 nan 0.000 0.570 243 E N 6.006 126.169 120.200 -0.063 0.000 2.227 243 E HA 0.527 4.876 4.350 -0.002 0.000 0.268 243 E C -0.298 176.283 176.600 -0.032 0.000 0.907 243 E CA -0.394 55.975 56.400 -0.051 0.000 0.786 243 E CB 1.539 31.203 29.700 -0.060 0.000 1.191 243 E HN 0.677 nan 8.360 nan 0.000 0.411 244 S N 0.000 115.685 115.700 -0.025 0.000 2.498 244 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 244 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 244 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517