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 1rxm_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 RIESE 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 0.000 176.183 176.300 -0.195 0.000 1.140 1 M CA 0.000 55.221 55.300 -0.131 0.000 0.988 1 M CB 0.000 32.537 32.600 -0.106 0.000 1.302 2 I N 2.686 123.103 120.570 -0.254 0.000 2.447 2 I HA 0.428 4.598 4.170 -0.000 0.000 0.287 2 I C -1.489 174.440 176.117 -0.313 0.000 1.023 2 I CA -0.354 60.713 61.300 -0.387 0.000 1.083 2 I CB 1.936 39.557 38.000 -0.632 0.000 1.245 2 I HN 0.604 nan 8.210 nan 0.000 0.434 3 D N 6.530 126.752 120.400 -0.295 0.000 2.323 3 D HA 0.413 5.053 4.640 -0.000 0.000 0.242 3 D C -1.121 175.070 176.300 -0.181 0.000 1.347 3 D CA -0.252 53.635 54.000 -0.189 0.000 0.988 3 D CB 1.423 42.149 40.800 -0.122 0.000 1.314 3 D HN 0.286 nan 8.370 nan 0.000 0.564 4 V N 0.640 120.473 119.914 -0.135 0.000 2.919 4 V HA 0.739 4.859 4.120 -0.000 0.000 0.316 4 V C -0.216 175.948 176.094 0.117 0.000 1.077 4 V CA -0.766 61.499 62.300 -0.058 0.000 0.977 4 V CB 2.037 33.762 31.823 -0.164 0.000 1.039 4 V HN 0.410 nan 8.190 nan 0.000 0.441 5 I N 4.666 125.367 120.570 0.219 0.000 2.468 5 I HA 0.567 4.736 4.170 -0.000 0.000 0.285 5 I C -0.159 176.153 176.117 0.325 0.000 1.039 5 I CA -0.446 60.992 61.300 0.228 0.000 1.074 5 I CB 1.823 39.916 38.000 0.155 0.000 1.228 5 I HN 0.849 nan 8.210 nan 0.000 0.436 6 M N 3.356 123.122 119.600 0.276 0.000 2.719 6 M HA 0.649 5.129 4.480 -0.000 0.000 0.291 6 M C -0.285 176.070 176.300 0.091 0.000 1.264 6 M CA -0.659 54.755 55.300 0.189 0.000 0.811 6 M CB 2.098 34.802 32.600 0.173 0.000 1.756 6 M HN 0.455 nan 8.290 nan 0.000 0.464 7 T N -1.678 112.891 114.554 0.024 0.000 2.874 7 T HA 0.474 4.823 4.350 -0.000 0.000 0.281 7 T C 1.067 175.759 174.700 -0.014 0.000 0.994 7 T CA -0.103 62.001 62.100 0.007 0.000 1.015 7 T CB 1.166 70.026 68.868 -0.013 0.000 1.028 7 T HN 0.840 nan 8.240 nan 0.000 0.523 8 G N -0.161 108.621 108.800 -0.031 0.000 2.418 8 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 8 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 8 G C 1.242 176.099 174.900 -0.070 0.000 1.158 8 G CA 0.893 45.950 45.100 -0.072 0.000 0.771 8 G HN 0.936 nan 8.290 nan 0.000 0.545 9 E N -0.385 119.782 120.200 -0.055 0.000 2.085 9 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 9 E C 2.385 178.953 176.600 -0.053 0.000 0.994 9 E CA 0.947 57.316 56.400 -0.051 0.000 0.801 9 E CB -0.191 29.485 29.700 -0.041 0.000 0.743 9 E HN 0.299 nan 8.360 nan 0.000 0.453 10 L N 0.747 121.932 121.223 -0.062 0.000 2.017 10 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 10 L C 2.340 179.173 176.870 -0.062 0.000 1.073 10 L CA 1.507 56.296 54.840 -0.084 0.000 0.745 10 L CB -0.769 41.208 42.059 -0.136 0.000 0.894 10 L HN 0.301 nan 8.230 nan 0.000 0.432 11 L N -0.462 120.737 121.223 -0.039 0.000 2.046 11 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 11 L C 2.406 179.268 176.870 -0.014 0.000 1.077 11 L CA 1.798 56.634 54.840 -0.007 0.000 0.747 11 L CB -0.617 41.446 42.059 0.006 0.000 0.896 11 L HN 0.211 nan 8.230 nan 0.000 0.432 12 K N -1.370 119.004 120.400 -0.043 0.000 2.211 12 K HA -0.089 4.231 4.320 -0.000 0.000 0.203 12 K C 1.831 178.444 176.600 0.022 0.000 1.050 12 K CA 1.583 57.847 56.287 -0.039 0.000 0.945 12 K CB -0.225 32.224 32.500 -0.086 0.000 0.732 12 K HN 0.372 nan 8.250 nan 0.000 0.451 13 T N 0.478 115.032 114.554 0.000 0.000 2.851 13 T HA -0.084 4.266 4.350 -0.000 0.000 0.262 13 T C 1.996 176.701 174.700 0.009 0.000 1.043 13 T CA 1.385 63.487 62.100 0.004 0.000 1.140 13 T CB -0.018 68.834 68.868 -0.027 0.000 0.872 13 T HN 0.197 nan 8.240 nan 0.000 0.446 14 V N 1.417 121.329 119.914 -0.004 0.000 2.591 14 V HA -0.072 4.047 4.120 -0.000 0.000 0.249 14 V C 2.638 178.747 176.094 0.023 0.000 1.053 14 V CA 1.823 64.115 62.300 -0.015 0.000 1.068 14 V CB -1.749 30.053 31.823 -0.035 0.000 0.689 14 V HN 0.606 nan 8.190 nan 0.000 0.462 15 T N -0.692 113.906 114.554 0.074 0.000 2.746 15 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 15 T C 2.094 176.887 174.700 0.155 0.000 1.039 15 T CA 1.829 64.010 62.100 0.135 0.000 1.142 15 T CB -0.584 68.405 68.868 0.201 0.000 0.866 15 T HN 0.605 nan 8.240 nan 0.000 0.444 16 R N 1.450 122.071 120.500 0.202 0.000 2.066 16 R HA 0.106 4.445 4.340 -0.000 0.000 0.232 16 R C 2.789 179.104 176.300 0.025 0.000 1.131 16 R CA 1.302 57.468 56.100 0.111 0.000 0.955 16 R CB -0.891 29.552 30.300 0.239 0.000 0.851 16 R HN 0.445 nan 8.270 nan 0.000 0.432 17 A N 1.358 124.213 122.820 0.059 0.000 1.917 17 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 17 A C 2.174 179.812 177.584 0.091 0.000 1.182 17 A CA 1.743 53.840 52.037 0.100 0.000 0.633 17 A CB -0.546 18.433 19.000 -0.035 0.000 0.819 17 A HN 0.414 nan 8.150 nan 0.000 0.448 18 I N -0.712 119.864 120.570 0.010 0.000 2.193 18 I HA -0.154 4.016 4.170 -0.000 0.000 0.240 18 I C 2.203 178.318 176.117 -0.003 0.000 1.084 18 I CA 0.962 62.263 61.300 0.001 0.000 1.365 18 I CB -0.409 37.580 38.000 -0.018 0.000 1.064 18 I HN 0.119 nan 8.210 nan 0.000 0.410 19 V N 1.541 121.416 119.914 -0.065 0.000 2.828 19 V HA -0.270 3.849 4.120 -0.000 0.000 0.260 19 V C 2.602 178.600 176.094 -0.161 0.000 1.101 19 V CA 1.629 63.837 62.300 -0.154 0.000 1.123 19 V CB -1.147 30.460 31.823 -0.360 0.000 0.704 19 V HN 0.493 nan 8.190 nan 0.000 0.493 20 A N -0.710 122.054 122.820 -0.093 0.000 2.125 20 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 20 A C 2.090 179.685 177.584 0.018 0.000 1.156 20 A CA 1.556 53.563 52.037 -0.049 0.000 0.671 20 A CB -0.170 18.860 19.000 0.050 0.000 0.794 20 A HN 0.569 nan 8.150 nan 0.000 0.459 21 L N -1.718 119.547 121.223 0.069 0.000 2.694 21 L HA 0.221 4.561 4.340 -0.000 0.000 0.228 21 L C 0.353 177.259 176.870 0.060 0.000 1.048 21 L CA 0.227 55.131 54.840 0.107 0.000 0.887 21 L CB 0.416 42.597 42.059 0.203 0.000 1.265 21 L HN 0.242 nan 8.230 nan 0.000 0.492 22 V N -4.801 115.133 119.914 0.034 0.000 3.074 22 V HA 0.504 4.624 4.120 -0.000 0.000 0.314 22 V C 0.533 176.628 176.094 0.000 0.000 1.117 22 V CA -0.282 62.032 62.300 0.022 0.000 1.014 22 V CB 1.925 33.766 31.823 0.030 0.000 1.057 22 V HN -0.014 nan 8.190 nan 0.000 0.438 23 S N 0.436 116.140 115.700 0.008 0.000 2.475 23 S HA 0.309 4.779 4.470 -0.000 0.000 0.224 23 S C 0.530 175.144 174.600 0.023 0.000 1.042 23 S CA 0.407 58.612 58.200 0.009 0.000 0.935 23 S CB -0.144 63.064 63.200 0.013 0.000 0.801 23 S HN 0.897 nan 8.310 nan 0.000 0.509 24 E N 0.010 120.224 120.200 0.024 0.000 2.320 24 E HA 0.778 5.128 4.350 -0.000 0.000 0.264 24 E C -1.032 175.581 176.600 0.021 0.000 0.923 24 E CA -0.968 55.449 56.400 0.028 0.000 0.796 24 E CB 2.108 31.825 29.700 0.028 0.000 1.262 24 E HN 0.287 nan 8.360 nan 0.000 0.428 25 A N 1.292 124.122 122.820 0.017 0.000 2.597 25 A HA 0.503 4.823 4.320 -0.000 0.000 0.292 25 A C -1.373 176.199 177.584 -0.020 0.000 1.057 25 A CA -0.828 51.209 52.037 0.001 0.000 0.674 25 A CB 1.371 20.368 19.000 -0.005 0.000 1.278 25 A HN 0.504 nan 8.150 nan 0.000 0.416 26 R N 0.812 121.280 120.500 -0.053 0.000 2.229 26 R HA 0.559 4.898 4.340 -0.000 0.000 0.328 26 R C -1.020 175.134 176.300 -0.243 0.000 1.009 26 R CA -0.161 55.853 56.100 -0.144 0.000 0.864 26 R CB 0.908 31.112 30.300 -0.159 0.000 1.085 26 R HN 0.599 nan 8.270 nan 0.000 0.453 27 I N 4.084 124.524 120.570 -0.216 0.000 2.378 27 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 27 I C -0.047 175.939 176.117 -0.220 0.000 0.992 27 I CA -0.714 60.474 61.300 -0.185 0.000 1.154 27 I CB 1.274 39.251 38.000 -0.038 0.000 1.315 27 I HN 0.423 nan 8.210 nan 0.000 0.448 28 H N 6.701 125.786 119.070 0.025 0.000 2.504 28 H HA 0.312 4.868 4.556 -0.000 0.000 0.322 28 H C -1.067 174.272 175.328 0.017 0.000 1.055 28 H CA -0.436 55.679 56.048 0.111 0.000 1.231 28 H CB 1.284 31.136 29.762 0.150 0.000 1.417 28 H HN 0.325 nan 8.280 nan 0.000 0.472 29 F N 4.164 124.239 119.950 0.207 0.000 2.303 29 F HA 0.248 4.775 4.527 -0.000 0.000 0.368 29 F C 0.364 176.281 175.800 0.194 0.000 1.105 29 F CA -0.377 57.737 58.000 0.189 0.000 1.153 29 F CB 0.396 39.419 39.000 0.039 0.000 1.362 29 F HN 0.203 nan 8.300 nan 0.000 0.511 30 L N 2.233 123.649 121.223 0.322 0.000 2.358 30 L HA 0.406 4.746 4.340 -0.000 0.000 0.268 30 L C 1.569 178.585 176.870 0.243 0.000 1.032 30 L CA -0.977 53.995 54.840 0.219 0.000 0.805 30 L CB 0.946 43.074 42.059 0.115 0.000 1.253 30 L HN 0.371 nan 8.230 nan 0.000 0.452 31 E N 0.738 121.035 120.200 0.161 0.000 2.187 31 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 31 E C 1.106 177.766 176.600 0.100 0.000 1.004 31 E CA 1.632 58.121 56.400 0.150 0.000 0.813 31 E CB 0.048 29.798 29.700 0.083 0.000 0.736 31 E HN 0.448 nan 8.360 nan 0.000 0.468 32 K N -0.381 120.045 120.400 0.043 0.000 2.387 32 K HA 0.247 4.567 4.320 -0.000 0.000 0.198 32 K C 0.595 177.144 176.600 -0.085 0.000 1.022 32 K CA 0.338 56.611 56.287 -0.023 0.000 1.128 32 K CB 1.112 33.604 32.500 -0.013 0.000 0.853 32 K HN 0.122 nan 8.250 nan 0.000 0.523 33 G N 1.054 109.792 108.800 -0.103 0.000 2.346 33 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.294 33 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.294 33 G C -1.973 172.987 174.900 0.101 0.000 1.294 33 G CA -1.073 43.940 45.100 -0.145 0.000 0.962 33 G HN 0.069 nan 8.290 nan 0.000 0.508 34 L N 0.474 121.793 121.223 0.160 0.000 2.326 34 L HA 0.834 5.174 4.340 -0.000 0.000 0.278 34 L C -0.020 176.901 176.870 0.084 0.000 1.092 34 L CA -0.792 54.081 54.840 0.055 0.000 0.810 34 L CB 1.162 43.273 42.059 0.086 0.000 1.153 34 L HN 0.942 nan 8.230 nan 0.000 0.439 35 H N 3.038 122.090 119.070 -0.030 0.000 2.851 35 H HA 0.706 5.262 4.556 -0.000 0.000 0.372 35 H C -1.467 173.893 175.328 0.054 0.000 1.158 35 H CA -0.250 55.812 56.048 0.023 0.000 1.159 35 H CB 1.982 31.778 29.762 0.056 0.000 1.757 35 H HN 0.636 nan 8.280 nan 0.000 0.546 36 S N 2.704 118.034 115.700 -0.617 0.000 2.586 36 S HA 0.607 5.077 4.470 -0.000 0.000 0.277 36 S C -1.972 172.397 174.600 -0.385 0.000 1.131 36 S CA -0.856 57.153 58.200 -0.319 0.000 0.848 36 S CB 0.809 63.900 63.200 -0.183 0.000 1.091 36 S HN 1.007 nan 8.310 nan 0.000 0.453 37 R N 1.552 121.955 120.500 -0.163 0.000 2.664 37 R HA 0.876 5.216 4.340 -0.000 0.000 0.266 37 R C -1.366 174.920 176.300 -0.024 0.000 1.046 37 R CA -1.003 55.032 56.100 -0.108 0.000 0.885 37 R CB 0.893 31.152 30.300 -0.068 0.000 1.254 37 R HN 1.076 nan 8.270 nan 0.000 0.465 38 A N 1.338 124.152 122.820 -0.010 0.000 2.610 38 A HA 0.699 5.019 4.320 -0.000 0.000 0.291 38 A C -1.557 176.057 177.584 0.050 0.000 1.086 38 A CA -0.761 51.291 52.037 0.025 0.000 0.677 38 A CB 2.145 21.160 19.000 0.024 0.000 1.278 38 A HN 0.387 nan 8.150 nan 0.000 0.414 39 V N 2.310 122.262 119.914 0.062 0.000 2.604 39 V HA 0.445 4.564 4.120 -0.000 0.000 0.305 39 V C -0.567 175.583 176.094 0.094 0.000 1.043 39 V CA -0.653 61.696 62.300 0.083 0.000 0.888 39 V CB 1.799 33.661 31.823 0.065 0.000 0.995 39 V HN 1.070 nan 8.190 nan 0.000 0.429 40 D N 5.958 126.438 120.400 0.134 0.000 2.361 40 D HA 0.115 4.755 4.640 -0.000 0.000 0.239 40 D C -1.708 174.653 176.300 0.100 0.000 1.200 40 D CA -1.884 52.196 54.000 0.133 0.000 0.915 40 D CB 0.569 41.493 40.800 0.206 0.000 1.170 40 D HN 0.345 nan 8.370 nan 0.000 0.444 41 P HA -0.014 nan 4.420 nan 0.000 0.239 41 P C 0.568 177.909 177.300 0.067 0.000 1.184 41 P CA 0.578 63.715 63.100 0.061 0.000 0.760 41 P CB 0.039 31.766 31.700 0.045 0.000 0.884 42 A N 0.184 123.061 122.820 0.096 0.000 2.095 42 A HA 0.029 4.349 4.320 -0.000 0.000 0.212 42 A C 1.165 178.787 177.584 0.064 0.000 1.162 42 A CA 0.446 52.539 52.037 0.093 0.000 0.753 42 A CB -0.992 18.104 19.000 0.161 0.000 0.840 42 A HN 0.302 nan 8.150 nan 0.000 0.468 43 N N -1.422 117.317 118.700 0.066 0.000 2.815 43 N HA -0.157 4.583 4.740 -0.000 0.000 0.248 43 N C 0.186 175.706 175.510 0.017 0.000 1.110 43 N CA 0.370 53.444 53.050 0.041 0.000 0.699 43 N CB -0.820 37.682 38.487 0.026 0.000 1.040 43 N HN 0.183 nan 8.380 nan 0.000 0.555 44 V N -0.918 119.004 119.914 0.013 0.000 3.090 44 V HA 0.481 4.601 4.120 -0.000 0.000 0.237 44 V C 0.825 176.867 176.094 -0.087 0.000 1.209 44 V CA 1.229 63.473 62.300 -0.094 0.000 1.209 44 V CB 0.937 32.610 31.823 -0.250 0.000 0.971 44 V HN 0.483 nan 8.190 nan 0.000 0.477 45 A N 0.530 123.378 122.820 0.048 0.000 2.380 45 A HA 0.888 5.207 4.320 -0.000 0.000 0.315 45 A C -0.879 176.832 177.584 0.210 0.000 1.101 45 A CA -0.416 51.742 52.037 0.201 0.000 0.771 45 A CB 1.846 21.159 19.000 0.521 0.000 1.287 45 A HN 0.259 nan 8.150 nan 0.000 0.436 46 M N 2.386 122.097 119.600 0.185 0.000 2.393 46 M HA 0.633 5.113 4.480 -0.000 0.000 0.299 46 M C -1.997 174.350 176.300 0.077 0.000 1.103 46 M CA -0.709 54.660 55.300 0.115 0.000 0.910 46 M CB 1.974 34.611 32.600 0.062 0.000 1.659 46 M HN 0.658 nan 8.290 nan 0.000 0.445 47 V N 6.478 126.392 119.914 -0.000 0.000 2.540 47 V HA 0.659 4.779 4.120 -0.000 0.000 0.302 47 V C -1.262 174.699 176.094 -0.221 0.000 1.035 47 V CA -0.509 61.650 62.300 -0.235 0.000 0.873 47 V CB 2.021 33.685 31.823 -0.266 0.000 0.992 47 V HN 0.860 nan 8.190 nan 0.000 0.428 48 I N 6.800 127.203 120.570 -0.278 0.000 2.418 48 I HA 0.501 4.670 4.170 -0.000 0.000 0.287 48 I C -0.772 175.192 176.117 -0.254 0.000 1.008 48 I CA -0.798 60.370 61.300 -0.220 0.000 1.104 48 I CB 2.034 39.971 38.000 -0.106 0.000 1.264 48 I HN 0.286 nan 8.210 nan 0.000 0.438 49 V N 5.210 124.949 119.914 -0.292 0.000 2.513 49 V HA 0.480 4.600 4.120 -0.000 0.000 0.299 49 V C -0.594 175.396 176.094 -0.175 0.000 1.035 49 V CA -0.508 61.657 62.300 -0.225 0.000 0.889 49 V CB 2.083 33.786 31.823 -0.200 0.000 0.988 49 V HN 0.634 nan 8.190 nan 0.000 0.440 50 D N 4.516 124.871 120.400 -0.075 0.000 2.736 50 D HA 0.483 5.123 4.640 -0.000 0.000 0.243 50 D C -0.994 175.290 176.300 -0.026 0.000 1.304 50 D CA -0.147 53.858 54.000 0.008 0.000 0.934 50 D CB 2.542 43.383 40.800 0.067 0.000 1.382 50 D HN 0.351 nan 8.370 nan 0.000 0.571 51 I N 4.043 124.603 120.570 -0.015 0.000 2.437 51 I HA 0.204 4.374 4.170 -0.000 0.000 0.279 51 I C -2.280 173.826 176.117 -0.018 0.000 1.028 51 I CA -1.901 59.352 61.300 -0.078 0.000 1.142 51 I CB 2.052 39.949 38.000 -0.171 0.000 1.266 51 I HN -0.074 nan 8.210 nan 0.000 0.461 52 P HA 0.024 nan 4.420 nan 0.000 0.268 52 P C 0.507 177.793 177.300 -0.024 0.000 1.204 52 P CA -0.247 62.829 63.100 -0.040 0.000 0.768 52 P CB 0.862 32.536 31.700 -0.043 0.000 0.842 53 K N 2.484 122.821 120.400 -0.105 0.000 2.144 53 K HA -0.268 4.052 4.320 -0.000 0.000 0.209 53 K C 0.736 177.385 176.600 0.083 0.000 1.047 53 K CA 2.245 58.431 56.287 -0.170 0.000 0.927 53 K CB -0.889 31.363 32.500 -0.413 0.000 0.716 53 K HN 0.189 nan 8.250 nan 0.000 0.454 54 D N 0.493 120.905 120.400 0.019 0.000 2.309 54 D HA -0.048 4.591 4.640 -0.000 0.000 0.212 54 D C 1.461 177.774 176.300 0.022 0.000 0.968 54 D CA 0.993 55.013 54.000 0.034 0.000 0.882 54 D CB 0.090 40.894 40.800 0.007 0.000 0.918 54 D HN 0.299 nan 8.370 nan 0.000 0.503 55 S N -0.360 115.316 115.700 -0.041 0.000 2.406 55 S HA -0.005 4.465 4.470 -0.000 0.000 0.228 55 S C 0.491 174.999 174.600 -0.152 0.000 1.020 55 S CA 0.190 58.298 58.200 -0.153 0.000 0.965 55 S CB -0.082 62.934 63.200 -0.307 0.000 0.798 55 S HN 0.158 nan 8.310 nan 0.000 0.488 56 F N 2.467 122.428 119.950 0.018 0.000 2.459 56 F HA 0.141 4.668 4.527 -0.000 0.000 0.346 56 F C 1.671 177.519 175.800 0.080 0.000 1.128 56 F CA -0.387 57.665 58.000 0.087 0.000 1.268 56 F CB 0.514 39.632 39.000 0.197 0.000 1.161 56 F HN -0.018 nan 8.300 nan 0.000 0.583 57 E N 1.039 121.397 120.200 0.263 0.000 2.112 57 E HA 0.015 4.365 4.350 -0.000 0.000 0.190 57 E C 0.108 176.821 176.600 0.188 0.000 0.979 57 E CA 0.798 57.300 56.400 0.170 0.000 0.814 57 E CB -0.011 29.766 29.700 0.129 0.000 0.762 57 E HN 0.245 nan 8.360 nan 0.000 0.460 58 V N 0.186 120.247 119.914 0.244 0.000 2.888 58 V HA 0.323 4.443 4.120 -0.000 0.000 0.309 58 V C -1.605 174.629 176.094 0.234 0.000 1.114 58 V CA -0.953 61.462 62.300 0.191 0.000 0.940 58 V CB 2.310 34.203 31.823 0.116 0.000 1.021 58 V HN 0.143 nan 8.190 nan 0.000 0.426 59 Y N 4.047 124.348 120.300 0.001 0.000 2.441 59 Y HA 0.511 5.061 4.550 -0.000 0.000 0.345 59 Y C -0.696 175.153 175.900 -0.085 0.000 1.129 59 Y CA -0.560 57.457 58.100 -0.138 0.000 1.333 59 Y CB 0.934 39.281 38.460 -0.189 0.000 1.104 59 Y HN 0.688 nan 8.280 nan 0.000 0.551 60 N N 6.539 125.072 118.700 -0.278 0.000 2.342 60 N HA 0.690 5.430 4.740 -0.000 0.000 0.293 60 N C -0.885 174.442 175.510 -0.306 0.000 1.026 60 N CA -0.325 52.602 53.050 -0.206 0.000 0.857 60 N CB 2.153 40.576 38.487 -0.107 0.000 1.256 60 N HN 0.696 nan 8.380 nan 0.000 0.484 61 I N -2.573 117.870 120.570 -0.213 0.000 3.195 61 I HA 0.551 4.721 4.170 -0.000 0.000 0.313 61 I C -0.593 175.467 176.117 -0.094 0.000 1.237 61 I CA -0.802 60.383 61.300 -0.192 0.000 0.963 61 I CB 2.288 40.168 38.000 -0.201 0.000 1.278 61 I HN 0.023 nan 8.210 nan 0.000 0.460 62 D N 0.708 121.060 120.400 -0.081 0.000 2.423 62 D HA 0.289 4.929 4.640 -0.000 0.000 0.212 62 D C -0.066 176.220 176.300 -0.024 0.000 1.060 62 D CA 0.764 54.736 54.000 -0.046 0.000 0.872 62 D CB 0.797 41.567 40.800 -0.050 0.000 1.012 62 D HN 0.620 nan 8.370 nan 0.000 0.503 63 E N -0.340 119.846 120.200 -0.023 0.000 2.442 63 E HA 0.215 4.565 4.350 -0.000 0.000 0.278 63 E C -1.087 175.527 176.600 0.024 0.000 1.082 63 E CA -0.686 55.716 56.400 0.004 0.000 0.861 63 E CB 1.758 31.459 29.700 0.002 0.000 1.462 63 E HN -0.154 nan 8.360 nan 0.000 0.458 64 E N 1.592 121.825 120.200 0.054 0.000 2.152 64 E HA 0.242 4.592 4.350 -0.000 0.000 0.285 64 E C -0.651 176.011 176.600 0.104 0.000 1.043 64 E CA -0.227 56.234 56.400 0.101 0.000 0.839 64 E CB 1.270 31.032 29.700 0.104 0.000 1.069 64 E HN 0.083 nan 8.360 nan 0.000 0.399 65 K N 1.577 122.055 120.400 0.129 0.000 2.238 65 K HA 0.453 4.772 4.320 -0.000 0.000 0.239 65 K C -1.042 175.689 176.600 0.218 0.000 0.987 65 K CA -0.459 55.894 56.287 0.110 0.000 0.857 65 K CB 1.890 34.390 32.500 0.000 0.000 1.154 65 K HN 0.273 nan 8.250 nan 0.000 0.439 66 T N 2.652 117.306 114.554 0.167 0.000 2.886 66 T HA 0.596 4.946 4.350 -0.000 0.000 0.292 66 T C -0.850 173.895 174.700 0.075 0.000 1.012 66 T CA -0.690 61.499 62.100 0.148 0.000 0.982 66 T CB 0.352 69.321 68.868 0.168 0.000 1.018 66 T HN 0.579 nan 8.240 nan 0.000 0.451 67 I N -0.703 119.905 120.570 0.064 0.000 2.828 67 I HA 0.928 5.098 4.170 -0.000 0.000 0.302 67 I C 0.050 176.180 176.117 0.022 0.000 1.101 67 I CA -1.311 60.020 61.300 0.051 0.000 1.031 67 I CB 2.180 40.231 38.000 0.085 0.000 1.231 67 I HN 0.701 nan 8.210 nan 0.000 0.427 68 G N 4.320 113.133 108.800 0.023 0.000 2.329 68 G HA2 0.565 4.525 3.960 -0.000 0.000 0.309 68 G HA3 0.565 4.525 3.960 -0.000 0.000 0.309 68 G C -0.675 174.247 174.900 0.037 0.000 1.110 68 G CA -0.425 44.687 45.100 0.019 0.000 0.923 68 G HN 0.473 nan 8.290 nan 0.000 0.430 69 V N 2.608 122.548 119.914 0.043 0.000 2.513 69 V HA 0.293 4.413 4.120 -0.000 0.000 0.299 69 V C -0.424 175.708 176.094 0.063 0.000 1.035 69 V CA -1.047 61.292 62.300 0.065 0.000 0.889 69 V CB 2.082 33.956 31.823 0.086 0.000 0.988 69 V HN 0.701 nan 8.190 nan 0.000 0.440 70 D N 4.517 124.963 120.400 0.078 0.000 2.422 70 D HA 0.160 4.799 4.640 -0.000 0.000 0.227 70 D C 0.979 177.336 176.300 0.096 0.000 1.190 70 D CA -0.322 53.725 54.000 0.078 0.000 0.905 70 D CB 1.102 41.953 40.800 0.086 0.000 1.034 70 D HN 0.322 nan 8.370 nan 0.000 0.507 71 M N 1.944 121.591 119.600 0.078 0.000 2.229 71 M HA -0.112 4.368 4.480 -0.000 0.000 0.264 71 M C 1.172 177.541 176.300 0.115 0.000 1.063 71 M CA 0.880 56.233 55.300 0.088 0.000 1.114 71 M CB -0.480 32.149 32.600 0.049 0.000 1.387 71 M HN 0.313 nan 8.290 nan 0.000 0.420 72 D N 0.126 120.580 120.400 0.091 0.000 2.144 72 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 72 D C 2.240 178.637 176.300 0.160 0.000 0.984 72 D CA 1.018 55.086 54.000 0.113 0.000 0.834 72 D CB -0.054 40.790 40.800 0.074 0.000 0.955 72 D HN 0.357 nan 8.370 nan 0.000 0.465 73 R N -0.019 120.564 120.500 0.138 0.000 2.062 73 R HA -0.020 4.319 4.340 -0.000 0.000 0.229 73 R C 2.246 178.614 176.300 0.113 0.000 1.128 73 R CA 0.530 56.717 56.100 0.144 0.000 0.960 73 R CB -0.036 30.376 30.300 0.187 0.000 0.855 73 R HN 0.169 nan 8.270 nan 0.000 0.432 74 I N 0.264 120.917 120.570 0.138 0.000 2.286 74 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 74 I C 2.161 178.313 176.117 0.059 0.000 1.115 74 I CA 1.203 62.560 61.300 0.095 0.000 1.392 74 I CB -0.940 37.140 38.000 0.134 0.000 1.065 74 I HN 0.067 nan 8.210 nan 0.000 0.418 75 F N 2.426 122.362 119.950 -0.023 0.000 2.075 75 F HA -0.272 4.255 4.527 -0.000 0.000 0.297 75 F C 2.371 178.133 175.800 -0.064 0.000 1.113 75 F CA 2.152 60.129 58.000 -0.039 0.000 1.218 75 F CB -0.485 38.504 39.000 -0.018 0.000 0.984 75 F HN 0.111 nan 8.300 nan 0.000 0.472 76 D N 0.221 120.622 120.400 0.003 0.000 2.133 76 D HA -0.220 4.420 4.640 -0.000 0.000 0.195 76 D C 2.232 178.397 176.300 -0.226 0.000 0.997 76 D CA 1.497 55.431 54.000 -0.111 0.000 0.840 76 D CB -0.300 40.508 40.800 0.014 0.000 0.947 76 D HN 0.276 nan 8.370 nan 0.000 0.452 77 I N 0.530 120.949 120.570 -0.252 0.000 2.353 77 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 77 I C 2.228 178.136 176.117 -0.349 0.000 1.119 77 I CA 1.128 62.219 61.300 -0.349 0.000 1.417 77 I CB -1.056 36.557 38.000 -0.645 0.000 1.078 77 I HN 0.118 nan 8.210 nan 0.000 0.421 78 S N 0.056 115.546 115.700 -0.349 0.000 2.500 78 S HA -0.140 4.330 4.470 -0.000 0.000 0.239 78 S C 1.748 176.106 174.600 -0.403 0.000 0.989 78 S CA 0.607 58.579 58.200 -0.380 0.000 0.951 78 S CB -0.424 62.610 63.200 -0.277 0.000 0.759 78 S HN 0.407 nan 8.310 nan 0.000 0.523 79 K N 1.099 121.252 120.400 -0.410 0.000 2.283 79 K HA 0.118 4.438 4.320 -0.000 0.000 0.202 79 K C 1.716 178.168 176.600 -0.247 0.000 1.048 79 K CA 1.096 57.180 56.287 -0.339 0.000 0.948 79 K CB -0.121 32.185 32.500 -0.323 0.000 0.742 79 K HN 0.367 nan 8.250 nan 0.000 0.458 80 S N 0.596 116.141 115.700 -0.257 0.000 2.528 80 S HA 0.139 4.609 4.470 -0.000 0.000 0.219 80 S C 0.698 175.125 174.600 -0.288 0.000 0.985 80 S CA 0.125 58.226 58.200 -0.166 0.000 0.914 80 S CB 0.123 63.315 63.200 -0.014 0.000 0.776 80 S HN 0.142 nan 8.310 nan 0.000 0.526 81 I N 1.452 121.695 120.570 -0.545 0.000 2.428 81 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 81 I C 0.512 176.456 176.117 -0.288 0.000 1.019 81 I CA -0.298 60.618 61.300 -0.640 0.000 1.351 81 I CB 1.321 38.857 38.000 -0.774 0.000 1.412 81 I HN 0.021 nan 8.210 nan 0.000 0.513 82 S N 3.062 118.662 115.700 -0.168 0.000 2.610 82 S HA 0.180 4.649 4.470 -0.000 0.000 0.273 82 S C 1.264 175.815 174.600 -0.082 0.000 1.274 82 S CA -0.508 57.637 58.200 -0.092 0.000 1.023 82 S CB 1.244 64.423 63.200 -0.034 0.000 0.962 82 S HN 0.710 nan 8.310 nan 0.000 0.523 83 T N 3.911 118.428 114.554 -0.063 0.000 2.635 83 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 83 T C 1.234 175.914 174.700 -0.033 0.000 1.040 83 T CA 1.595 63.665 62.100 -0.050 0.000 1.156 83 T CB -0.259 68.586 68.868 -0.038 0.000 0.863 83 T HN 0.638 nan 8.240 nan 0.000 0.430 84 K N 0.860 121.248 120.400 -0.020 0.000 2.444 84 K HA 0.128 4.448 4.320 -0.000 0.000 0.193 84 K C 0.353 176.956 176.600 0.005 0.000 1.024 84 K CA -0.110 56.173 56.287 -0.006 0.000 1.077 84 K CB 0.243 32.743 32.500 -0.001 0.000 0.833 84 K HN 0.248 nan 8.250 nan 0.000 0.517 85 D N 0.895 121.295 120.400 0.000 0.000 2.341 85 D HA 0.141 4.781 4.640 -0.000 0.000 0.245 85 D C -0.565 175.756 176.300 0.034 0.000 1.106 85 D CA -0.063 53.953 54.000 0.026 0.000 0.905 85 D CB 0.852 41.663 40.800 0.019 0.000 1.202 85 D HN -0.029 nan 8.370 nan 0.000 0.426 86 L N 2.585 123.850 121.223 0.069 0.000 2.309 86 L HA 0.400 4.740 4.340 -0.000 0.000 0.282 86 L C -0.040 176.904 176.870 0.124 0.000 1.036 86 L CA -0.866 54.023 54.840 0.081 0.000 0.806 86 L CB 1.908 44.015 42.059 0.080 0.000 1.220 86 L HN 0.097 nan 8.230 nan 0.000 0.429 87 V N 3.730 123.719 119.914 0.125 0.000 2.604 87 V HA 0.433 4.553 4.120 -0.000 0.000 0.305 87 V C -0.741 175.458 176.094 0.175 0.000 1.043 87 V CA -0.365 62.040 62.300 0.174 0.000 0.888 87 V CB 2.139 34.038 31.823 0.126 0.000 0.995 87 V HN 0.881 nan 8.190 nan 0.000 0.429 88 E N 5.474 125.780 120.200 0.178 0.000 2.133 88 E HA 0.543 4.893 4.350 -0.000 0.000 0.274 88 E C -1.496 175.189 176.600 0.141 0.000 0.930 88 E CA -0.644 55.841 56.400 0.142 0.000 0.770 88 E CB 1.539 31.298 29.700 0.099 0.000 1.104 88 E HN 0.784 nan 8.360 nan 0.000 0.403 89 L N 6.123 127.425 121.223 0.132 0.000 2.282 89 L HA 0.525 4.865 4.340 -0.000 0.000 0.288 89 L C -0.405 176.474 176.870 0.016 0.000 1.033 89 L CA -0.580 54.328 54.840 0.114 0.000 0.807 89 L CB 1.080 43.248 42.059 0.182 0.000 1.209 89 L HN 0.553 nan 8.230 nan 0.000 0.423 90 I N 3.774 124.340 120.570 -0.007 0.000 2.533 90 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 90 I C -0.879 175.182 176.117 -0.094 0.000 1.056 90 I CA -0.751 60.507 61.300 -0.070 0.000 1.057 90 I CB 2.554 40.528 38.000 -0.043 0.000 1.240 90 I HN 0.157 nan 8.210 nan 0.000 0.423 91 V N 5.930 125.751 119.914 -0.155 0.000 2.327 91 V HA 0.244 4.364 4.120 -0.000 0.000 0.272 91 V C 0.336 176.351 176.094 -0.132 0.000 1.019 91 V CA -0.325 61.887 62.300 -0.147 0.000 0.814 91 V CB 0.948 32.645 31.823 -0.211 0.000 1.040 91 V HN 0.807 nan 8.190 nan 0.000 0.440 92 E N 2.114 122.258 120.200 -0.093 0.000 2.034 92 E HA 0.000 4.350 4.350 -0.000 0.000 0.192 92 E C 0.678 177.236 176.600 -0.069 0.000 0.963 92 E CA 0.647 57.000 56.400 -0.078 0.000 0.831 92 E CB 0.145 29.808 29.700 -0.061 0.000 0.801 92 E HN 0.875 nan 8.360 nan 0.000 0.463 93 D N 0.752 121.118 120.400 -0.058 0.000 2.398 93 D HA -0.050 4.590 4.640 -0.000 0.000 0.247 93 D C 0.220 176.490 176.300 -0.050 0.000 1.227 93 D CA -0.050 53.922 54.000 -0.048 0.000 0.980 93 D CB 0.852 41.628 40.800 -0.041 0.000 1.106 93 D HN -0.106 nan 8.370 nan 0.000 0.493 94 E N -0.717 119.460 120.200 -0.039 0.000 2.338 94 E HA 0.074 4.423 4.350 -0.000 0.000 0.231 94 E C -0.103 176.481 176.600 -0.027 0.000 1.231 94 E CA -0.169 56.210 56.400 -0.035 0.000 1.490 94 E CB -0.517 29.167 29.700 -0.026 0.000 1.360 94 E HN 0.509 nan 8.360 nan 0.000 0.435 95 S N -2.187 113.495 115.700 -0.030 0.000 2.551 95 S HA 0.051 4.521 4.470 -0.000 0.000 0.276 95 S C 0.450 175.033 174.600 -0.030 0.000 1.051 95 S CA -0.021 58.164 58.200 -0.024 0.000 1.377 95 S CB 0.329 63.516 63.200 -0.022 0.000 1.208 95 S HN 0.128 nan 8.310 nan 0.000 0.656 96 T N 0.669 115.199 114.554 -0.039 0.000 2.912 96 T HA 0.738 5.088 4.350 -0.000 0.000 0.299 96 T C -1.279 173.392 174.700 -0.048 0.000 1.052 96 T CA -0.694 61.376 62.100 -0.049 0.000 0.996 96 T CB 1.863 70.693 68.868 -0.063 0.000 1.070 96 T HN 0.372 nan 8.240 nan 0.000 0.465 97 L N 2.065 123.264 121.223 -0.040 0.000 2.296 97 L HA 0.662 5.002 4.340 -0.000 0.000 0.286 97 L C -0.520 176.344 176.870 -0.011 0.000 1.023 97 L CA -0.426 54.407 54.840 -0.012 0.000 0.812 97 L CB 1.105 43.190 42.059 0.043 0.000 1.223 97 L HN 0.727 nan 8.230 nan 0.000 0.421 98 K N 4.521 124.925 120.400 0.006 0.000 2.185 98 K HA 0.629 4.949 4.320 -0.000 0.000 0.269 98 K C -1.365 175.305 176.600 0.118 0.000 0.987 98 K CA -0.769 55.537 56.287 0.031 0.000 0.865 98 K CB 2.049 34.550 32.500 0.001 0.000 1.090 98 K HN 0.458 nan 8.250 nan 0.000 0.450 99 V N 4.085 124.128 119.914 0.215 0.000 2.376 99 V HA 0.273 4.393 4.120 -0.000 0.000 0.287 99 V C -0.481 175.782 176.094 0.282 0.000 1.015 99 V CA -0.874 61.603 62.300 0.294 0.000 0.834 99 V CB 1.196 33.270 31.823 0.418 0.000 1.001 99 V HN 0.659 nan 8.190 nan 0.000 0.428 100 K N 5.474 126.009 120.400 0.224 0.000 2.221 100 K HA 0.843 5.163 4.320 -0.000 0.000 0.258 100 K C -1.116 175.638 176.600 0.257 0.000 0.944 100 K CA -0.474 55.889 56.287 0.127 0.000 0.823 100 K CB 2.034 34.569 32.500 0.058 0.000 1.113 100 K HN 0.656 nan 8.250 nan 0.000 0.431 101 F N -1.085 118.888 119.950 0.039 0.000 2.690 101 F HA 0.514 5.040 4.527 -0.000 0.000 0.311 101 F C 0.138 175.949 175.800 0.019 0.000 1.111 101 F CA -0.461 57.554 58.000 0.026 0.000 1.003 101 F CB 0.491 39.501 39.000 0.017 0.000 1.283 101 F HN 0.747 nan 8.300 nan 0.000 0.442 102 G N 1.776 110.636 108.800 0.099 0.000 2.574 102 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.286 102 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.286 102 G C 0.306 175.157 174.900 -0.081 0.000 1.212 102 G CA 0.157 45.265 45.100 0.013 0.000 0.979 102 G HN 1.335 nan 8.290 nan 0.000 0.557 103 S N -0.023 115.608 115.700 -0.116 0.000 2.588 103 S HA 0.540 5.010 4.470 -0.000 0.000 0.245 103 S C 0.022 174.523 174.600 -0.166 0.000 1.021 103 S CA 0.284 58.420 58.200 -0.106 0.000 1.006 103 S CB 0.551 63.714 63.200 -0.061 0.000 0.830 103 S HN 0.740 nan 8.310 nan 0.000 0.468 104 V N 1.708 121.434 119.914 -0.314 0.000 2.628 104 V HA 0.511 4.631 4.120 -0.000 0.000 0.306 104 V C -0.232 175.652 176.094 -0.351 0.000 1.045 104 V CA -0.796 61.276 62.300 -0.380 0.000 0.905 104 V CB 2.068 33.513 31.823 -0.631 0.000 0.997 104 V HN 0.333 nan 8.190 nan 0.000 0.436 105 E N 2.636 122.731 120.200 -0.175 0.000 2.218 105 E HA 0.426 4.776 4.350 -0.000 0.000 0.263 105 E C -2.112 174.505 176.600 0.029 0.000 0.879 105 E CA -0.618 55.739 56.400 -0.072 0.000 0.762 105 E CB 1.676 31.345 29.700 -0.051 0.000 1.166 105 E HN 0.655 nan 8.360 nan 0.000 0.415 106 Y N 4.277 124.555 120.300 -0.037 0.000 2.352 106 Y HA 0.452 5.002 4.550 -0.000 0.000 0.339 106 Y C -1.113 174.804 175.900 0.029 0.000 0.992 106 Y CA -0.610 57.502 58.100 0.021 0.000 1.100 106 Y CB 1.015 39.535 38.460 0.101 0.000 1.192 106 Y HN 0.337 nan 8.280 nan 0.000 0.458 107 K N 5.308 125.368 120.400 -0.566 0.000 2.259 107 K HA 0.737 5.057 4.320 -0.000 0.000 0.249 107 K C -1.814 174.386 176.600 -0.666 0.000 0.942 107 K CA -1.222 54.793 56.287 -0.453 0.000 0.816 107 K CB 2.814 35.178 32.500 -0.227 0.000 1.155 107 K HN 0.493 nan 8.250 nan 0.000 0.428 108 V N 0.995 120.680 119.914 -0.381 0.000 2.969 108 V HA 0.513 4.633 4.120 -0.000 0.000 0.304 108 V C -1.330 174.707 176.094 -0.097 0.000 1.192 108 V CA -0.652 61.499 62.300 -0.248 0.000 0.962 108 V CB 1.944 33.679 31.823 -0.148 0.000 1.045 108 V HN 0.948 nan 8.190 nan 0.000 0.428 109 A N 6.626 129.410 122.820 -0.060 0.000 2.488 109 A HA 0.591 4.910 4.320 -0.000 0.000 0.249 109 A C -0.133 177.449 177.584 -0.004 0.000 1.083 109 A CA 0.046 52.065 52.037 -0.029 0.000 0.768 109 A CB -0.106 18.883 19.000 -0.019 0.000 1.017 109 A HN 0.908 nan 8.150 nan 0.000 0.496 110 L N 2.063 123.285 121.223 -0.003 0.000 2.456 110 L HA 0.421 4.760 4.340 -0.000 0.000 0.257 110 L C 0.097 176.975 176.870 0.014 0.000 1.162 110 L CA -0.311 54.536 54.840 0.012 0.000 0.808 110 L CB 0.723 42.785 42.059 0.006 0.000 1.136 110 L HN 0.558 nan 8.230 nan 0.000 0.466 111 I N 0.344 120.926 120.570 0.021 0.000 2.412 111 I HA 0.135 4.305 4.170 -0.000 0.000 0.296 111 I C -0.238 175.889 176.117 0.017 0.000 0.987 111 I CA -0.713 60.598 61.300 0.019 0.000 1.180 111 I CB 1.688 39.702 38.000 0.024 0.000 1.340 111 I HN 0.518 nan 8.210 nan 0.000 0.455 112 D N 9.209 129.618 120.400 0.015 0.000 2.368 112 D HA 0.014 4.654 4.640 -0.000 0.000 0.268 112 D C -1.276 175.036 176.300 0.020 0.000 1.298 112 D CA -1.861 52.149 54.000 0.016 0.000 0.938 112 D CB 1.011 41.820 40.800 0.014 0.000 1.101 112 D HN 0.257 nan 8.370 nan 0.000 0.509 113 P HA -0.282 nan 4.420 nan 0.000 0.218 113 P C 1.255 178.574 177.300 0.031 0.000 1.152 113 P CA 1.522 64.636 63.100 0.023 0.000 0.857 113 P CB -0.081 31.634 31.700 0.026 0.000 0.787 114 S N -0.384 115.335 115.700 0.032 0.000 2.469 114 S HA -0.018 4.452 4.470 -0.000 0.000 0.238 114 S C 2.104 176.720 174.600 0.028 0.000 0.998 114 S CA 0.971 59.191 58.200 0.032 0.000 0.957 114 S CB -1.117 62.100 63.200 0.029 0.000 0.764 114 S HN 0.209 nan 8.310 nan 0.000 0.514 115 A N 0.997 123.831 122.820 0.024 0.000 2.067 115 A HA 0.402 4.722 4.320 -0.000 0.000 0.217 115 A C 0.976 178.574 177.584 0.024 0.000 1.156 115 A CA 0.072 52.123 52.037 0.022 0.000 0.683 115 A CB -0.413 18.599 19.000 0.019 0.000 0.808 115 A HN 0.602 nan 8.150 nan 0.000 0.455 116 I N 0.294 120.879 120.570 0.026 0.000 2.428 116 I HA 0.133 4.303 4.170 -0.000 0.000 0.289 116 I C 0.875 177.010 176.117 0.031 0.000 1.019 116 I CA -0.671 60.645 61.300 0.026 0.000 1.351 116 I CB 0.876 38.890 38.000 0.024 0.000 1.412 116 I HN 0.258 nan 8.210 nan 0.000 0.513 117 R N 6.347 126.865 120.500 0.031 0.000 2.501 117 R HA -0.068 4.272 4.340 -0.000 0.000 0.319 117 R C -0.275 176.049 176.300 0.040 0.000 0.913 117 R CA 0.003 56.123 56.100 0.033 0.000 1.104 117 R CB 0.182 30.502 30.300 0.032 0.000 0.901 117 R HN 0.481 nan 8.270 nan 0.000 0.407 118 K N 4.569 124.994 120.400 0.042 0.000 2.511 118 K HA -0.143 4.177 4.320 -0.000 0.000 0.277 118 K C 0.309 176.942 176.600 0.056 0.000 1.025 118 K CA 0.809 57.127 56.287 0.052 0.000 1.112 118 K CB 0.255 32.782 32.500 0.045 0.000 0.859 118 K HN 0.636 nan 8.250 nan 0.000 0.485 119 E N 5.013 125.257 120.200 0.075 0.000 2.438 119 E HA 0.075 4.425 4.350 -0.000 0.000 0.261 119 E C -2.013 174.627 176.600 0.066 0.000 1.103 119 E CA -1.450 54.997 56.400 0.078 0.000 0.959 119 E CB -0.041 29.730 29.700 0.119 0.000 0.958 119 E HN 0.312 nan 8.360 nan 0.000 0.447 120 P HA 0.153 nan 4.420 nan 0.000 0.277 120 P C -0.768 176.561 177.300 0.049 0.000 1.271 120 P CA -0.480 62.648 63.100 0.046 0.000 0.795 120 P CB 0.736 32.461 31.700 0.042 0.000 1.101 121 R N 0.190 120.712 120.500 0.036 0.000 2.368 121 R HA 0.453 4.792 4.340 -0.000 0.000 0.302 121 R C 0.159 176.477 176.300 0.029 0.000 1.002 121 R CA -0.958 55.160 56.100 0.030 0.000 0.929 121 R CB 0.619 30.930 30.300 0.019 0.000 1.073 121 R HN 0.459 nan 8.270 nan 0.000 0.464 122 I N 6.215 126.803 120.570 0.030 0.000 2.680 122 I HA -0.018 4.152 4.170 -0.000 0.000 0.286 122 I C -1.159 174.965 176.117 0.013 0.000 1.144 122 I CA -1.012 60.303 61.300 0.026 0.000 1.370 122 I CB -0.132 37.882 38.000 0.024 0.000 1.420 122 I HN 0.351 nan 8.210 nan 0.000 0.540 123 P HA 0.020 nan 4.420 nan 0.000 0.271 123 P C -0.856 176.448 177.300 0.007 0.000 1.238 123 P CA -0.063 63.047 63.100 0.016 0.000 0.794 123 P CB 0.574 32.289 31.700 0.025 0.000 0.959 124 E N 0.830 121.039 120.200 0.014 0.000 2.255 124 E HA 0.408 4.758 4.350 -0.000 0.000 0.245 124 E C -0.756 175.857 176.600 0.021 0.000 0.909 124 E CA -0.369 56.033 56.400 0.003 0.000 0.747 124 E CB 0.678 30.380 29.700 0.004 0.000 1.215 124 E HN 0.317 nan 8.360 nan 0.000 0.424 125 L N 2.741 123.966 121.223 0.004 0.000 2.295 125 L HA 0.329 4.669 4.340 -0.000 0.000 0.281 125 L C -0.020 176.828 176.870 -0.037 0.000 1.018 125 L CA -0.481 54.377 54.840 0.029 0.000 0.841 125 L CB 1.320 43.416 42.059 0.062 0.000 1.218 125 L HN 0.491 nan 8.230 nan 0.000 0.424 126 E N 5.108 125.287 120.200 -0.034 0.000 2.081 126 E HA 0.527 4.877 4.350 -0.000 0.000 0.281 126 E C -1.295 175.258 176.600 -0.078 0.000 0.986 126 E CA -0.432 55.929 56.400 -0.065 0.000 0.796 126 E CB 0.772 30.440 29.700 -0.054 0.000 1.085 126 E HN 0.494 nan 8.360 nan 0.000 0.398 127 L N 5.027 126.215 121.223 -0.058 0.000 2.341 127 L HA 0.459 4.799 4.340 -0.000 0.000 0.267 127 L C -1.719 175.148 176.870 -0.005 0.000 1.009 127 L CA -1.984 52.837 54.840 -0.031 0.000 0.819 127 L CB 1.406 43.492 42.059 0.044 0.000 1.323 127 L HN 0.492 nan 8.230 nan 0.000 0.425 128 P HA -0.031 nan 4.420 nan 0.000 0.208 128 P C -0.041 177.263 177.300 0.006 0.000 1.203 128 P CA 0.494 63.590 63.100 -0.007 0.000 0.920 128 P CB 0.128 31.824 31.700 -0.006 0.000 0.769 129 A N 0.361 123.205 122.820 0.040 0.000 2.440 129 A HA 0.300 4.620 4.320 -0.000 0.000 0.251 129 A C 0.386 177.987 177.584 0.029 0.000 1.089 129 A CA 0.259 52.317 52.037 0.035 0.000 0.779 129 A CB -0.252 18.827 19.000 0.131 0.000 1.022 129 A HN -0.035 nan 8.150 nan 0.000 0.492 130 K N 2.681 123.059 120.400 -0.036 0.000 2.579 130 K HA 0.529 4.849 4.320 -0.000 0.000 0.250 130 K C -1.990 174.564 176.600 -0.077 0.000 0.952 130 K CA -0.364 55.869 56.287 -0.089 0.000 0.857 130 K CB 0.796 33.269 32.500 -0.045 0.000 1.123 130 K HN 0.542 nan 8.250 nan 0.000 0.433 131 I N 3.287 123.734 120.570 -0.205 0.000 2.465 131 I HA 0.363 4.532 4.170 -0.000 0.000 0.291 131 I C -0.526 175.420 176.117 -0.286 0.000 1.014 131 I CA -0.961 60.224 61.300 -0.191 0.000 1.093 131 I CB 2.126 39.820 38.000 -0.510 0.000 1.267 131 I HN 0.094 nan 8.210 nan 0.000 0.431 132 V N 6.921 126.731 119.914 -0.173 0.000 2.376 132 V HA 0.666 4.785 4.120 -0.000 0.000 0.287 132 V C 0.017 176.036 176.094 -0.125 0.000 1.015 132 V CA -0.437 61.758 62.300 -0.175 0.000 0.834 132 V CB 1.119 32.873 31.823 -0.115 0.000 1.001 132 V HN 0.846 nan 8.190 nan 0.000 0.428 133 M N 1.717 121.231 119.600 -0.143 0.000 2.846 133 M HA 0.744 5.224 4.480 -0.000 0.000 0.282 133 M C -1.074 175.203 176.300 -0.038 0.000 1.266 133 M CA -0.863 54.402 55.300 -0.057 0.000 0.766 133 M CB 1.886 34.486 32.600 -0.000 0.000 1.739 133 M HN 0.424 nan 8.290 nan 0.000 0.442 134 D N 0.695 121.111 120.400 0.026 0.000 2.317 134 D HA 0.508 5.148 4.640 -0.000 0.000 0.252 134 D C 1.054 177.408 176.300 0.089 0.000 1.174 134 D CA 0.319 54.348 54.000 0.048 0.000 0.866 134 D CB 1.723 42.561 40.800 0.064 0.000 1.127 134 D HN 0.721 nan 8.370 nan 0.000 0.467 135 A N 3.556 126.442 122.820 0.109 0.000 1.986 135 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 135 A C 2.105 179.849 177.584 0.266 0.000 1.171 135 A CA 1.837 54.020 52.037 0.242 0.000 0.640 135 A CB -1.127 18.100 19.000 0.377 0.000 0.811 135 A HN 0.728 nan 8.150 nan 0.000 0.451 136 G N -0.631 108.268 108.800 0.164 0.000 2.446 136 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 136 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 136 G C 1.455 176.413 174.900 0.096 0.000 1.168 136 G CA 1.036 46.207 45.100 0.119 0.000 0.771 136 G HN 0.466 nan 8.290 nan 0.000 0.551 137 E N 0.133 120.393 120.200 0.100 0.000 2.031 137 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 137 E C 2.094 178.662 176.600 -0.053 0.000 0.994 137 E CA 0.641 57.077 56.400 0.060 0.000 0.800 137 E CB -0.605 29.180 29.700 0.143 0.000 0.752 137 E HN 0.407 nan 8.360 nan 0.000 0.447 138 F N 2.140 122.011 119.950 -0.132 0.000 2.087 138 F HA -0.288 4.239 4.527 -0.000 0.000 0.299 138 F C 2.430 178.162 175.800 -0.112 0.000 1.100 138 F CA 2.169 60.061 58.000 -0.180 0.000 1.226 138 F CB -0.162 38.817 39.000 -0.036 0.000 0.983 138 F HN -0.063 nan 8.300 nan 0.000 0.479 139 K N 0.282 120.719 120.400 0.062 0.000 2.044 139 K HA -0.250 4.069 4.320 -0.000 0.000 0.210 139 K C 2.107 178.624 176.600 -0.139 0.000 1.049 139 K CA 2.092 58.366 56.287 -0.022 0.000 0.927 139 K CB -0.139 32.414 32.500 0.089 0.000 0.713 139 K HN 0.292 nan 8.250 nan 0.000 0.443 140 K N -0.237 120.092 120.400 -0.119 0.000 2.057 140 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 140 K C 2.160 178.644 176.600 -0.192 0.000 1.050 140 K CA 1.148 57.367 56.287 -0.114 0.000 0.935 140 K CB -0.140 32.326 32.500 -0.057 0.000 0.715 140 K HN 0.184 nan 8.250 nan 0.000 0.439 141 A N 1.735 124.334 122.820 -0.367 0.000 1.877 141 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 141 A C 2.082 179.471 177.584 -0.326 0.000 1.186 141 A CA 1.338 53.103 52.037 -0.454 0.000 0.620 141 A CB -0.497 17.876 19.000 -1.046 0.000 0.822 141 A HN 0.099 nan 8.150 nan 0.000 0.443 142 I N 0.065 120.380 120.570 -0.424 0.000 2.226 142 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 142 I C 2.922 178.939 176.117 -0.166 0.000 1.100 142 I CA 1.413 62.531 61.300 -0.303 0.000 1.374 142 I CB -1.668 36.098 38.000 -0.390 0.000 1.057 142 I HN 0.371 nan 8.210 nan 0.000 0.413 143 A N 0.847 123.577 122.820 -0.149 0.000 1.902 143 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 143 A C 2.598 180.142 177.584 -0.067 0.000 1.181 143 A CA 2.013 53.995 52.037 -0.090 0.000 0.623 143 A CB -0.789 18.167 19.000 -0.073 0.000 0.818 143 A HN 0.408 nan 8.150 nan 0.000 0.443 144 A N 0.026 122.805 122.820 -0.068 0.000 1.845 144 A HA 0.117 4.437 4.320 -0.000 0.000 0.215 144 A C 2.569 180.135 177.584 -0.029 0.000 1.195 144 A CA 2.426 54.441 52.037 -0.036 0.000 0.616 144 A CB -1.290 17.699 19.000 -0.020 0.000 0.832 144 A HN 1.177 nan 8.150 nan 0.000 0.443 145 A N 0.025 122.823 122.820 -0.038 0.000 1.917 145 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 145 A C 1.799 179.371 177.584 -0.020 0.000 1.182 145 A CA 2.447 54.474 52.037 -0.017 0.000 0.633 145 A CB -0.931 18.062 19.000 -0.011 0.000 0.819 145 A HN 0.586 nan 8.150 nan 0.000 0.448 146 D N -0.552 119.826 120.400 -0.037 0.000 2.315 146 D HA -0.143 4.497 4.640 -0.000 0.000 0.211 146 D C 1.639 177.923 176.300 -0.027 0.000 0.977 146 D CA 1.425 55.403 54.000 -0.036 0.000 0.894 146 D CB -0.168 40.602 40.800 -0.051 0.000 0.910 146 D HN 0.545 nan 8.370 nan 0.000 0.490 147 K N -1.041 119.345 120.400 -0.023 0.000 2.426 147 K HA 0.095 4.414 4.320 -0.000 0.000 0.193 147 K C 1.027 177.620 176.600 -0.012 0.000 1.028 147 K CA 0.162 56.438 56.287 -0.017 0.000 1.047 147 K CB 0.587 33.078 32.500 -0.015 0.000 0.821 147 K HN 0.209 nan 8.250 nan 0.000 0.513 148 I N -0.822 119.743 120.570 -0.009 0.000 3.136 148 I HA -0.003 4.167 4.170 -0.000 0.000 0.262 148 I C 0.496 176.610 176.117 -0.005 0.000 1.132 148 I CA 0.511 61.808 61.300 -0.005 0.000 1.450 148 I CB 0.515 38.515 38.000 0.001 0.000 1.315 148 I HN -0.217 nan 8.210 nan 0.000 0.460 149 S N 0.100 115.798 115.700 -0.004 0.000 2.740 149 S HA 0.270 4.740 4.470 -0.000 0.000 0.300 149 S C 0.032 174.628 174.600 -0.006 0.000 1.147 149 S CA -0.409 57.788 58.200 -0.004 0.000 0.871 149 S CB 1.632 64.833 63.200 0.001 0.000 1.173 149 S HN 0.401 nan 8.310 nan 0.000 0.510 150 D N -0.503 119.893 120.400 -0.006 0.000 2.360 150 D HA 0.010 4.650 4.640 -0.000 0.000 0.210 150 D C 0.188 176.489 176.300 0.002 0.000 1.047 150 D CA 0.122 54.118 54.000 -0.007 0.000 0.854 150 D CB 0.218 41.013 40.800 -0.008 0.000 0.936 150 D HN 0.647 nan 8.370 nan 0.000 0.514 151 Q N 0.144 119.945 119.800 0.002 0.000 2.421 151 Q HA 0.588 4.928 4.340 -0.000 0.000 0.280 151 Q C -0.834 175.177 176.000 0.019 0.000 1.085 151 Q CA -1.189 54.617 55.803 0.005 0.000 0.807 151 Q CB 2.766 31.493 28.738 -0.018 0.000 1.405 151 Q HN -0.017 nan 8.270 nan 0.000 0.419 152 V N -1.621 118.316 119.914 0.038 0.000 3.078 152 V HA 0.714 4.834 4.120 -0.000 0.000 0.311 152 V C -0.762 175.385 176.094 0.088 0.000 1.138 152 V CA -1.038 61.315 62.300 0.088 0.000 1.007 152 V CB 1.932 33.860 31.823 0.174 0.000 1.045 152 V HN 0.878 nan 8.190 nan 0.000 0.432 153 I N 2.084 122.745 120.570 0.151 0.000 2.404 153 I HA 0.461 4.631 4.170 -0.000 0.000 0.293 153 I C -0.873 175.506 176.117 0.437 0.000 0.992 153 I CA -0.292 61.109 61.300 0.168 0.000 1.149 153 I CB 1.790 39.839 38.000 0.081 0.000 1.315 153 I HN 0.563 nan 8.210 nan 0.000 0.446 154 F N 6.111 126.218 119.950 0.262 0.000 2.371 154 F HA 0.453 4.980 4.527 -0.000 0.000 0.363 154 F C 0.534 176.481 175.800 0.245 0.000 1.122 154 F CA -0.741 57.453 58.000 0.324 0.000 1.129 154 F CB 1.036 40.403 39.000 0.613 0.000 1.173 154 F HN 0.387 nan 8.300 nan 0.000 0.489 155 R N 2.422 123.075 120.500 0.255 0.000 2.637 155 R HA 0.590 4.930 4.340 -0.000 0.000 0.291 155 R C -1.213 175.228 176.300 0.235 0.000 0.963 155 R CA -0.432 55.781 56.100 0.189 0.000 0.901 155 R CB 2.141 32.477 30.300 0.060 0.000 1.160 155 R HN 0.605 nan 8.270 nan 0.000 0.457 156 S N 2.297 118.161 115.700 0.273 0.000 2.566 156 S HA 0.464 4.934 4.470 -0.000 0.000 0.273 156 S C -1.889 172.866 174.600 0.258 0.000 1.157 156 S CA -0.636 57.781 58.200 0.360 0.000 0.938 156 S CB 1.244 64.740 63.200 0.493 0.000 1.087 156 S HN 0.817 nan 8.310 nan 0.000 0.474 157 D N 2.447 123.022 120.400 0.291 0.000 3.145 157 D HA 0.395 5.035 4.640 -0.000 0.000 0.345 157 D C 0.218 176.659 176.300 0.236 0.000 1.391 157 D CA -0.614 53.495 54.000 0.181 0.000 0.930 157 D CB 0.032 40.903 40.800 0.117 0.000 1.451 157 D HN 0.222 nan 8.370 nan 0.000 0.555 158 K N -0.326 120.160 120.400 0.143 0.000 2.280 158 K HA -0.048 4.272 4.320 -0.000 0.000 0.202 158 K C 1.351 178.096 176.600 0.243 0.000 1.047 158 K CA 0.994 57.375 56.287 0.156 0.000 0.942 158 K CB -0.178 32.370 32.500 0.080 0.000 0.739 158 K HN 0.433 nan 8.250 nan 0.000 0.457 159 E N 0.176 120.508 120.200 0.221 0.000 2.150 159 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 159 E C 1.261 178.043 176.600 0.302 0.000 0.985 159 E CA 0.937 57.467 56.400 0.216 0.000 0.814 159 E CB 0.101 29.894 29.700 0.156 0.000 0.752 159 E HN 0.385 nan 8.360 nan 0.000 0.466 160 G N 0.128 109.146 108.800 0.363 0.000 2.302 160 G HA2 0.052 4.012 3.960 -0.000 0.000 0.264 160 G HA3 0.052 4.012 3.960 -0.000 0.000 0.264 160 G C -1.772 173.201 174.900 0.123 0.000 1.335 160 G CA -0.520 44.641 45.100 0.102 0.000 0.982 160 G HN 0.072 nan 8.290 nan 0.000 0.473 161 F N 1.654 121.449 119.950 -0.259 0.000 2.450 161 F HA 0.903 5.430 4.527 -0.000 0.000 0.332 161 F C 0.272 176.075 175.800 0.004 0.000 1.093 161 F CA -1.004 56.944 58.000 -0.085 0.000 1.003 161 F CB 1.533 40.430 39.000 -0.171 0.000 1.151 161 F HN 0.571 nan 8.300 nan 0.000 0.474 162 R N 6.385 126.390 120.500 -0.826 0.000 2.651 162 R HA 0.619 4.959 4.340 -0.000 0.000 0.278 162 R C -1.636 174.302 176.300 -0.604 0.000 1.010 162 R CA -0.900 54.818 56.100 -0.637 0.000 0.896 162 R CB 2.473 32.526 30.300 -0.411 0.000 1.211 162 R HN 0.627 nan 8.270 nan 0.000 0.456 163 I N 2.452 122.868 120.570 -0.256 0.000 2.436 163 I HA 0.316 4.485 4.170 -0.000 0.000 0.289 163 I C -0.309 175.845 176.117 0.061 0.000 1.010 163 I CA -0.600 60.689 61.300 -0.018 0.000 1.098 163 I CB 2.020 40.027 38.000 0.012 0.000 1.266 163 I HN 0.648 nan 8.210 nan 0.000 0.434 164 E N 5.621 125.877 120.200 0.094 0.000 2.340 164 E HA 0.876 5.226 4.350 -0.000 0.000 0.273 164 E C -1.538 175.100 176.600 0.064 0.000 0.891 164 E CA -1.158 55.277 56.400 0.057 0.000 0.757 164 E CB 2.766 32.478 29.700 0.019 0.000 1.231 164 E HN 0.564 nan 8.360 nan 0.000 0.439 165 A N 1.980 124.824 122.820 0.040 0.000 2.475 165 A HA 0.703 5.023 4.320 -0.000 0.000 0.301 165 A C -1.289 176.304 177.584 0.015 0.000 1.059 165 A CA -0.954 51.100 52.037 0.029 0.000 0.710 165 A CB 1.586 20.602 19.000 0.026 0.000 1.288 165 A HN 0.515 nan 8.150 nan 0.000 0.408 166 K N 0.616 121.021 120.400 0.008 0.000 2.397 166 K HA 0.617 4.937 4.320 -0.000 0.000 0.253 166 K C 0.204 176.804 176.600 -0.000 0.000 0.932 166 K CA -0.166 56.123 56.287 0.003 0.000 0.795 166 K CB 2.407 34.907 32.500 0.000 0.000 1.159 166 K HN 0.919 nan 8.250 nan 0.000 0.424 167 G N 0.125 108.925 108.800 -0.001 0.000 2.705 167 G HA2 0.122 4.082 3.960 -0.000 0.000 0.299 167 G HA3 0.122 4.082 3.960 -0.000 0.000 0.299 167 G C -0.324 174.574 174.900 -0.003 0.000 1.315 167 G CA -0.419 44.680 45.100 -0.003 0.000 1.045 167 G HN 0.598 nan 8.290 nan 0.000 0.517 168 D N -1.255 119.142 120.400 -0.004 0.000 2.340 168 D HA 0.072 4.712 4.640 -0.000 0.000 0.220 168 D C 1.627 177.925 176.300 -0.003 0.000 1.039 168 D CA 0.380 54.378 54.000 -0.004 0.000 0.866 168 D CB 1.068 41.865 40.800 -0.005 0.000 0.913 168 D HN 0.056 nan 8.370 nan 0.000 0.523 169 V N 0.347 120.259 119.914 -0.003 0.000 3.426 169 V HA 0.065 4.185 4.120 -0.000 0.000 0.271 169 V C -0.491 175.601 176.094 -0.002 0.000 1.530 169 V CA 0.130 62.428 62.300 -0.002 0.000 1.021 169 V CB 1.074 32.895 31.823 -0.003 0.000 0.824 169 V HN 0.102 nan 8.190 nan 0.000 0.432 170 D N -0.688 119.711 120.400 -0.001 0.000 2.677 170 D HA 0.625 5.265 4.640 -0.000 0.000 0.298 170 D C -0.653 175.647 176.300 0.001 0.000 1.250 170 D CA -0.044 53.956 54.000 -0.000 0.000 0.888 170 D CB 1.636 42.436 40.800 0.000 0.000 1.397 170 D HN 0.162 nan 8.370 nan 0.000 0.461 171 S N -1.261 114.440 115.700 0.003 0.000 2.625 171 S HA 0.765 5.235 4.470 -0.000 0.000 0.271 171 S C -1.305 173.301 174.600 0.009 0.000 1.161 171 S CA -0.949 57.254 58.200 0.005 0.000 0.820 171 S CB 1.305 64.507 63.200 0.003 0.000 1.137 171 S HN 0.806 nan 8.310 nan 0.000 0.470 172 I N 0.699 121.277 120.570 0.014 0.000 2.802 172 I HA 0.763 4.933 4.170 -0.000 0.000 0.298 172 I C -1.898 174.238 176.117 0.031 0.000 1.176 172 I CA -0.908 60.406 61.300 0.023 0.000 1.025 172 I CB 2.062 40.077 38.000 0.026 0.000 1.243 172 I HN 0.678 nan 8.210 nan 0.000 0.424 173 V N 6.754 126.691 119.914 0.039 0.000 2.668 173 V HA 0.388 4.508 4.120 -0.000 0.000 0.304 173 V C -1.001 175.143 176.094 0.083 0.000 1.071 173 V CA -0.562 61.760 62.300 0.038 0.000 0.894 173 V CB 1.853 33.670 31.823 -0.011 0.000 1.008 173 V HN 0.529 nan 8.190 nan 0.000 0.425 174 F N 4.701 124.615 119.950 -0.060 0.000 2.422 174 F HA 0.732 5.259 4.527 -0.000 0.000 0.333 174 F C -0.365 175.416 175.800 -0.032 0.000 1.095 174 F CA -0.023 57.949 58.000 -0.047 0.000 1.038 174 F CB 1.047 39.999 39.000 -0.079 0.000 1.156 174 F HN 0.670 nan 8.300 nan 0.000 0.483 175 H N 6.515 124.965 119.070 -1.033 0.000 3.038 175 H HA 0.572 5.128 4.556 -0.000 0.000 0.362 175 H C -1.647 173.212 175.328 -0.781 0.000 1.167 175 H CA -1.122 54.480 56.048 -0.744 0.000 1.197 175 H CB 1.676 31.217 29.762 -0.369 0.000 1.840 175 H HN 0.727 nan 8.280 nan 0.000 0.540 176 M N 3.300 122.657 119.600 -0.404 0.000 2.371 176 M HA 0.186 4.666 4.480 -0.000 0.000 0.287 176 M C -0.409 175.661 176.300 -0.382 0.000 1.149 176 M CA -0.814 54.227 55.300 -0.431 0.000 0.929 176 M CB 2.557 35.012 32.600 -0.241 0.000 1.683 176 M HN 0.717 nan 8.290 nan 0.000 0.470 177 T N -2.972 111.353 114.554 -0.381 0.000 2.884 177 T HA 0.339 4.688 4.350 -0.000 0.000 0.277 177 T C 0.824 175.395 174.700 -0.216 0.000 0.976 177 T CA -0.550 61.392 62.100 -0.264 0.000 0.956 177 T CB 1.574 70.330 68.868 -0.186 0.000 1.113 177 T HN 0.840 nan 8.240 nan 0.000 0.554 178 E N -0.067 120.102 120.200 -0.051 0.000 2.153 178 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 178 E C 1.832 178.440 176.600 0.013 0.000 0.988 178 E CA 1.535 57.980 56.400 0.075 0.000 0.811 178 E CB -0.505 29.343 29.700 0.247 0.000 0.746 178 E HN 0.769 nan 8.360 nan 0.000 0.466 179 T N 0.795 115.340 114.554 -0.016 0.000 2.759 179 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 179 T C 1.366 176.043 174.700 -0.037 0.000 1.042 179 T CA 1.770 63.856 62.100 -0.023 0.000 1.140 179 T CB -0.164 68.682 68.868 -0.037 0.000 0.864 179 T HN 0.340 nan 8.240 nan 0.000 0.455 180 E N 0.131 120.288 120.200 -0.071 0.000 2.190 180 E HA 0.181 4.531 4.350 -0.000 0.000 0.191 180 E C 0.409 176.984 176.600 -0.042 0.000 0.978 180 E CA 0.052 56.413 56.400 -0.064 0.000 0.839 180 E CB 0.026 29.662 29.700 -0.106 0.000 0.787 180 E HN 0.409 nan 8.360 nan 0.000 0.473 181 L N 1.056 122.242 121.223 -0.061 0.000 2.453 181 L HA 0.131 4.471 4.340 -0.000 0.000 0.261 181 L C 1.415 178.281 176.870 -0.007 0.000 1.179 181 L CA -0.141 54.674 54.840 -0.042 0.000 0.813 181 L CB 0.672 42.673 42.059 -0.096 0.000 1.110 181 L HN 0.039 nan 8.230 nan 0.000 0.466 182 I N -0.319 120.247 120.570 -0.007 0.000 2.406 182 I HA -0.034 4.136 4.170 -0.000 0.000 0.249 182 I C 0.840 176.964 176.117 0.013 0.000 1.122 182 I CA 1.048 62.347 61.300 -0.002 0.000 1.431 182 I CB 0.180 38.170 38.000 -0.016 0.000 1.087 182 I HN 0.644 nan 8.210 nan 0.000 0.424 183 E N -0.002 120.214 120.200 0.026 0.000 2.343 183 E HA 0.365 4.715 4.350 -0.000 0.000 0.278 183 E C -1.800 174.896 176.600 0.161 0.000 0.910 183 E CA -0.608 55.826 56.400 0.056 0.000 0.757 183 E CB 2.446 32.150 29.700 0.007 0.000 1.218 183 E HN -0.112 nan 8.360 nan 0.000 0.435 184 F N 4.550 124.472 119.950 -0.045 0.000 2.670 184 F HA 0.258 4.785 4.527 -0.000 0.000 0.332 184 F C -0.543 175.246 175.800 -0.019 0.000 1.179 184 F CA -0.899 57.078 58.000 -0.038 0.000 1.076 184 F CB 1.212 40.205 39.000 -0.012 0.000 1.322 184 F HN 0.517 nan 8.300 nan 0.000 0.515 185 N N 2.919 121.297 118.700 -0.537 0.000 2.336 185 N HA 0.163 4.903 4.740 -0.000 0.000 0.189 185 N C 1.243 176.355 175.510 -0.663 0.000 1.113 185 N CA 0.590 53.367 53.050 -0.454 0.000 0.858 185 N CB 0.109 38.449 38.487 -0.245 0.000 0.970 185 N HN 1.086 nan 8.380 nan 0.000 0.471 186 G N -0.495 107.419 108.800 -1.477 0.000 2.258 186 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.274 186 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.274 186 G C 0.459 175.135 174.900 -0.374 0.000 1.021 186 G CA 0.366 44.890 45.100 -0.961 0.000 0.798 186 G HN 0.779 nan 8.290 nan 0.000 0.507 187 G N -0.845 107.765 108.800 -0.317 0.000 2.594 187 G HA2 0.472 4.432 3.960 -0.000 0.000 0.243 187 G HA3 0.472 4.432 3.960 -0.000 0.000 0.243 187 G C 0.004 174.900 174.900 -0.005 0.000 1.229 187 G CA -0.352 44.680 45.100 -0.112 0.000 0.843 187 G HN 0.497 nan 8.290 nan 0.000 0.578 188 E N -0.078 120.133 120.200 0.019 0.000 2.146 188 E HA 0.529 4.878 4.350 -0.000 0.000 0.282 188 E C 0.032 176.680 176.600 0.080 0.000 0.989 188 E CA -0.175 56.261 56.400 0.060 0.000 0.799 188 E CB 1.492 31.216 29.700 0.039 0.000 1.088 188 E HN 0.634 nan 8.360 nan 0.000 0.397 189 A N 3.897 126.794 122.820 0.129 0.000 2.612 189 A HA 0.725 5.045 4.320 -0.000 0.000 0.293 189 A C -1.237 176.458 177.584 0.185 0.000 1.075 189 A CA -0.743 51.384 52.037 0.151 0.000 0.680 189 A CB 1.940 21.052 19.000 0.186 0.000 1.279 189 A HN 0.580 nan 8.150 nan 0.000 0.411 190 R N 0.786 121.389 120.500 0.172 0.000 2.522 190 R HA 0.667 5.007 4.340 -0.000 0.000 0.273 190 R C -1.752 174.622 176.300 0.124 0.000 1.133 190 R CA -0.029 56.167 56.100 0.161 0.000 0.969 190 R CB 1.799 32.157 30.300 0.096 0.000 1.235 190 R HN 0.870 nan 8.270 nan 0.000 0.433 191 S N 3.716 119.482 115.700 0.110 0.000 2.570 191 S HA 0.514 4.984 4.470 -0.000 0.000 0.270 191 S C -1.380 172.954 174.600 -0.443 0.000 1.149 191 S CA -0.779 57.330 58.200 -0.150 0.000 0.837 191 S CB 2.049 65.223 63.200 -0.044 0.000 1.124 191 S HN 0.668 nan 8.310 nan 0.000 0.465 192 M N 2.381 121.519 119.600 -0.770 0.000 2.436 192 M HA 0.728 5.208 4.480 -0.000 0.000 0.331 192 M C -2.102 173.521 176.300 -1.128 0.000 1.135 192 M CA -0.418 54.484 55.300 -0.664 0.000 0.987 192 M CB 0.836 33.244 32.600 -0.320 0.000 1.687 192 M HN 0.697 nan 8.290 nan 0.000 0.445 193 F N 0.337 120.178 119.950 -0.182 0.000 2.643 193 F HA 0.464 4.991 4.527 -0.000 0.000 0.314 193 F C 0.007 175.734 175.800 -0.122 0.000 1.096 193 F CA -0.956 56.930 58.000 -0.190 0.000 0.953 193 F CB 2.029 40.836 39.000 -0.322 0.000 1.345 193 F HN 0.553 nan 8.300 nan 0.000 0.468 194 S N 0.433 116.204 115.700 0.118 0.000 2.499 194 S HA 0.258 4.728 4.470 -0.000 0.000 0.275 194 S C 0.582 175.227 174.600 0.074 0.000 1.257 194 S CA -0.692 57.559 58.200 0.085 0.000 1.050 194 S CB 1.151 64.433 63.200 0.135 0.000 0.937 194 S HN 0.502 nan 8.310 nan 0.000 0.490 195 V N 3.028 122.962 119.914 0.034 0.000 2.469 195 V HA -0.152 3.967 4.120 -0.000 0.000 0.251 195 V C 2.108 178.170 176.094 -0.053 0.000 1.064 195 V CA 2.097 64.396 62.300 -0.001 0.000 1.066 195 V CB -0.733 31.084 31.823 -0.011 0.000 0.667 195 V HN 0.854 nan 8.190 nan 0.000 0.461 196 D N -1.096 119.269 120.400 -0.058 0.000 2.144 196 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 196 D C 2.029 178.146 176.300 -0.304 0.000 0.984 196 D CA 1.402 55.309 54.000 -0.155 0.000 0.834 196 D CB -0.127 40.580 40.800 -0.155 0.000 0.955 196 D HN 0.528 nan 8.370 nan 0.000 0.465 197 Y N 1.017 121.095 120.300 -0.369 0.000 2.220 197 Y HA -0.045 4.505 4.550 -0.000 0.000 0.291 197 Y C 2.499 177.709 175.900 -1.149 0.000 1.129 197 Y CA 0.607 58.249 58.100 -0.764 0.000 1.161 197 Y CB -0.312 37.739 38.460 -0.681 0.000 0.997 197 Y HN -0.088 nan 8.280 nan 0.000 0.522 198 L N -0.344 120.625 121.223 -0.423 0.000 2.083 198 L HA -0.260 4.080 4.340 -0.000 0.000 0.209 198 L C 2.211 179.029 176.870 -0.086 0.000 1.083 198 L CA 1.559 56.317 54.840 -0.135 0.000 0.752 198 L CB -0.526 41.586 42.059 0.088 0.000 0.899 198 L HN 0.141 nan 8.230 nan 0.000 0.433 199 K N -0.125 120.180 120.400 -0.158 0.000 2.025 199 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 199 K C 2.114 178.635 176.600 -0.131 0.000 1.049 199 K CA 1.318 57.534 56.287 -0.118 0.000 0.933 199 K CB -0.082 32.344 32.500 -0.124 0.000 0.714 199 K HN 0.035 nan 8.250 nan 0.000 0.438 200 E N 0.630 120.682 120.200 -0.246 0.000 2.110 200 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 200 E C 1.534 178.067 176.600 -0.112 0.000 0.988 200 E CA 1.445 57.712 56.400 -0.221 0.000 0.804 200 E CB -0.203 29.290 29.700 -0.344 0.000 0.745 200 E HN 0.317 nan 8.360 nan 0.000 0.458 201 F N -0.664 119.114 119.950 -0.286 0.000 2.113 201 F HA -0.213 4.314 4.527 -0.000 0.000 0.297 201 F C 2.387 178.014 175.800 -0.288 0.000 1.103 201 F CA 0.514 58.228 58.000 -0.477 0.000 1.248 201 F CB -0.285 38.512 39.000 -0.339 0.000 0.999 201 F HN 0.117 nan 8.300 nan 0.000 0.475 202 C N 0.483 119.839 119.300 0.094 0.000 2.430 202 C HA -0.123 4.337 4.460 -0.000 0.000 0.288 202 C C 2.282 177.248 174.990 -0.040 0.000 1.448 202 C CA 0.561 59.602 59.018 0.038 0.000 1.784 202 C CB -1.312 26.518 27.740 0.150 0.000 1.776 202 C HN 0.354 nan 8.230 nan 0.000 0.547 203 K N 0.123 120.499 120.400 -0.041 0.000 2.442 203 K HA -0.053 4.266 4.320 -0.000 0.000 0.198 203 K C 1.514 178.095 176.600 -0.031 0.000 1.044 203 K CA 0.695 56.965 56.287 -0.028 0.000 0.948 203 K CB -0.036 32.451 32.500 -0.021 0.000 0.762 203 K HN 0.389 nan 8.250 nan 0.000 0.472 204 V N -0.029 119.838 119.914 -0.079 0.000 3.483 204 V HA 0.293 4.413 4.120 -0.000 0.000 0.301 204 V C -0.400 175.620 176.094 -0.123 0.000 1.389 204 V CA -0.080 62.174 62.300 -0.076 0.000 1.101 204 V CB 0.398 32.192 31.823 -0.049 0.000 0.971 204 V HN 0.188 nan 8.190 nan 0.000 0.434 205 A N -1.122 121.620 122.820 -0.131 0.000 2.469 205 A HA 0.960 5.280 4.320 -0.000 0.000 0.299 205 A C -0.055 177.547 177.584 0.031 0.000 1.098 205 A CA -0.007 51.998 52.037 -0.052 0.000 0.737 205 A CB 1.906 20.862 19.000 -0.074 0.000 1.312 205 A HN 0.610 nan 8.150 nan 0.000 0.414 206 G N -0.815 108.025 108.800 0.067 0.000 2.721 206 G HA2 0.530 4.490 3.960 -0.000 0.000 0.296 206 G HA3 0.530 4.490 3.960 -0.000 0.000 0.296 206 G C -0.621 174.324 174.900 0.075 0.000 1.383 206 G CA -0.319 44.819 45.100 0.063 0.000 0.788 206 G HN 0.911 nan 8.290 nan 0.000 0.500 207 S N -0.665 115.070 115.700 0.058 0.000 2.552 207 S HA 0.393 4.863 4.470 -0.000 0.000 0.289 207 S C 1.431 176.058 174.600 0.046 0.000 1.304 207 S CA 1.665 59.898 58.200 0.054 0.000 1.063 207 S CB 0.698 63.923 63.200 0.041 0.000 0.848 207 S HN 2.218 nan 8.310 nan 0.000 0.499 208 G N 3.208 112.036 108.800 0.046 0.000 2.254 208 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.225 208 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.225 208 G C -0.354 174.569 174.900 0.038 0.000 1.003 208 G CA -0.202 44.919 45.100 0.035 0.000 0.622 208 G HN 0.636 nan 8.290 nan 0.000 0.507 209 D N 0.932 121.367 120.400 0.059 0.000 2.255 209 D HA 0.545 5.185 4.640 -0.000 0.000 0.249 209 D C 0.801 177.141 176.300 0.068 0.000 1.078 209 D CA -0.116 53.927 54.000 0.072 0.000 0.896 209 D CB 1.375 42.241 40.800 0.111 0.000 1.194 209 D HN 0.302 nan 8.370 nan 0.000 0.429 210 L N 1.825 123.070 121.223 0.036 0.000 2.350 210 L HA 0.352 4.692 4.340 -0.000 0.000 0.275 210 L C -0.232 176.592 176.870 -0.077 0.000 1.099 210 L CA -0.729 54.100 54.840 -0.018 0.000 0.808 210 L CB 0.786 42.824 42.059 -0.035 0.000 1.149 210 L HN 0.105 nan 8.230 nan 0.000 0.442 211 L N 2.419 123.529 121.223 -0.188 0.000 2.381 211 L HA 0.559 4.898 4.340 -0.000 0.000 0.274 211 L C -0.578 176.038 176.870 -0.423 0.000 0.988 211 L CA 0.195 54.772 54.840 -0.439 0.000 0.824 211 L CB 2.130 43.812 42.059 -0.629 0.000 1.263 211 L HN 0.465 nan 8.230 nan 0.000 0.410 212 T N 6.348 120.628 114.554 -0.456 0.000 2.786 212 T HA 0.614 4.964 4.350 -0.000 0.000 0.283 212 T C -0.175 174.199 174.700 -0.543 0.000 0.992 212 T CA -0.111 61.728 62.100 -0.436 0.000 0.954 212 T CB 0.710 69.375 68.868 -0.339 0.000 0.934 212 T HN 0.416 nan 8.240 nan 0.000 0.440 213 I N 3.712 123.938 120.570 -0.573 0.000 2.354 213 I HA 0.320 4.490 4.170 -0.000 0.000 0.292 213 I C -0.069 175.765 176.117 -0.471 0.000 0.989 213 I CA -0.886 60.115 61.300 -0.499 0.000 1.188 213 I CB 1.013 38.686 38.000 -0.546 0.000 1.342 213 I HN 0.504 nan 8.210 nan 0.000 0.457 214 H N 6.753 125.770 119.070 -0.088 0.000 2.595 214 H HA 0.470 5.026 4.556 -0.000 0.000 0.313 214 H C -1.053 174.311 175.328 0.061 0.000 1.023 214 H CA -0.622 55.413 56.048 -0.022 0.000 1.218 214 H CB 2.070 31.821 29.762 -0.019 0.000 1.403 214 H HN 0.318 nan 8.280 nan 0.000 0.477 215 L N 2.566 123.906 121.223 0.194 0.000 2.362 215 L HA 0.719 5.059 4.340 -0.000 0.000 0.271 215 L C 0.092 177.097 176.870 0.224 0.000 1.002 215 L CA -0.229 54.775 54.840 0.273 0.000 0.818 215 L CB 2.071 44.342 42.059 0.353 0.000 1.298 215 L HN 0.696 nan 8.230 nan 0.000 0.420 216 G N 1.068 110.018 108.800 0.251 0.000 3.222 216 G HA2 0.546 4.506 3.960 -0.000 0.000 0.263 216 G HA3 0.546 4.506 3.960 -0.000 0.000 0.263 216 G C -1.393 173.616 174.900 0.183 0.000 1.312 216 G CA -0.499 44.688 45.100 0.145 0.000 0.934 216 G HN 0.465 nan 8.290 nan 0.000 0.577 217 T N 1.880 116.502 114.554 0.112 0.000 2.756 217 T HA 0.357 4.707 4.350 -0.000 0.000 0.290 217 T C 0.068 174.875 174.700 0.179 0.000 0.985 217 T CA -0.268 61.906 62.100 0.124 0.000 0.955 217 T CB 0.585 69.496 68.868 0.071 0.000 0.930 217 T HN 0.559 nan 8.240 nan 0.000 0.451 218 N N 1.705 120.486 118.700 0.135 0.000 2.735 218 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 218 N C -1.079 174.564 175.510 0.221 0.000 1.083 218 N CA 0.930 54.039 53.050 0.099 0.000 0.703 218 N CB -1.075 37.456 38.487 0.074 0.000 1.005 218 N HN 0.616 nan 8.380 nan 0.000 0.550 219 Y N -0.500 119.840 120.300 0.067 0.000 2.602 219 Y HA 0.496 5.045 4.550 -0.000 0.000 0.342 219 Y C -2.005 174.022 175.900 0.212 0.000 1.029 219 Y CA -1.916 56.249 58.100 0.110 0.000 1.080 219 Y CB 1.424 39.949 38.460 0.108 0.000 1.284 219 Y HN -0.150 nan 8.280 nan 0.000 0.485 220 P HA 0.069 nan 4.420 nan 0.000 0.269 220 P C -1.186 176.304 177.300 0.316 0.000 1.215 220 P CA -0.003 63.263 63.100 0.276 0.000 0.780 220 P CB 0.725 32.502 31.700 0.130 0.000 0.898 221 V N 3.647 123.665 119.914 0.173 0.000 2.532 221 V HA 0.389 4.508 4.120 -0.000 0.000 0.295 221 V C -0.165 175.960 176.094 0.051 0.000 1.041 221 V CA -0.772 61.564 62.300 0.060 0.000 0.926 221 V CB 0.971 32.590 31.823 -0.339 0.000 0.992 221 V HN 0.373 nan 8.190 nan 0.000 0.457 222 R N 6.393 126.953 120.500 0.100 0.000 2.229 222 R HA 0.521 4.860 4.340 -0.000 0.000 0.332 222 R C -1.139 175.162 176.300 0.000 0.000 0.989 222 R CA -0.419 55.732 56.100 0.085 0.000 0.842 222 R CB 1.080 31.487 30.300 0.178 0.000 1.119 222 R HN 0.629 nan 8.270 nan 0.000 0.456 223 L N 4.383 125.578 121.223 -0.047 0.000 2.313 223 L HA 0.340 4.680 4.340 -0.000 0.000 0.273 223 L C -0.444 176.288 176.870 -0.230 0.000 1.028 223 L CA -0.823 53.886 54.840 -0.218 0.000 0.871 223 L CB 1.563 43.562 42.059 -0.099 0.000 1.242 223 L HN 0.306 nan 8.230 nan 0.000 0.434 224 V N 3.601 123.342 119.914 -0.289 0.000 2.339 224 V HA 0.231 4.351 4.120 -0.000 0.000 0.261 224 V C 0.031 175.962 176.094 -0.271 0.000 1.058 224 V CA -0.100 62.089 62.300 -0.184 0.000 0.897 224 V CB 0.110 31.875 31.823 -0.097 0.000 1.052 224 V HN 0.332 nan 8.190 nan 0.000 0.480 225 F N 2.808 122.703 119.950 -0.092 0.000 2.394 225 F HA 0.424 4.951 4.527 -0.000 0.000 0.340 225 F C 0.903 176.663 175.800 -0.067 0.000 1.105 225 F CA -0.386 57.573 58.000 -0.069 0.000 1.124 225 F CB 1.109 40.097 39.000 -0.020 0.000 1.145 225 F HN 0.425 nan 8.300 nan 0.000 0.505 226 E N 5.142 125.416 120.200 0.124 0.000 2.102 226 E HA 0.483 4.833 4.350 -0.000 0.000 0.263 226 E C -0.965 175.675 176.600 0.067 0.000 0.894 226 E CA -0.384 56.049 56.400 0.054 0.000 0.746 226 E CB 1.455 31.159 29.700 0.007 0.000 1.129 226 E HN 0.476 nan 8.360 nan 0.000 0.416 227 L N 0.684 121.932 121.223 0.041 0.000 2.260 227 L HA 0.492 4.832 4.340 -0.000 0.000 0.265 227 L C 0.191 177.055 176.870 -0.010 0.000 1.015 227 L CA -1.402 53.452 54.840 0.024 0.000 0.826 227 L CB 1.216 43.285 42.059 0.015 0.000 1.373 227 L HN 0.181 nan 8.230 nan 0.000 0.450 228 V N 1.069 120.975 119.914 -0.013 0.000 5.949 228 V HA -0.202 3.918 4.120 -0.000 0.000 0.287 228 V C 1.088 177.166 176.094 -0.027 0.000 0.603 228 V CA 1.029 63.313 62.300 -0.027 0.000 0.608 228 V CB -2.305 29.488 31.823 -0.049 0.000 0.259 228 V HN 1.265 nan 8.190 nan 0.000 0.742 229 G N -0.121 108.671 108.800 -0.013 0.000 2.249 229 G HA2 0.138 4.098 3.960 -0.000 0.000 0.273 229 G HA3 0.138 4.098 3.960 -0.000 0.000 0.273 229 G C 1.613 176.502 174.900 -0.018 0.000 1.036 229 G CA 0.809 45.901 45.100 -0.013 0.000 0.824 229 G HN 2.697 nan 8.290 nan 0.000 0.504 230 G N -1.298 107.492 108.800 -0.017 0.000 2.162 230 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 230 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 230 G C 1.190 176.067 174.900 -0.038 0.000 0.976 230 G CA 1.227 46.314 45.100 -0.021 0.000 0.655 230 G HN 0.931 nan 8.290 nan 0.000 0.533 231 R N -0.041 120.428 120.500 -0.053 0.000 2.200 231 R HA 0.456 4.796 4.340 -0.000 0.000 0.208 231 R C 1.264 177.500 176.300 -0.107 0.000 1.033 231 R CA 1.169 57.217 56.100 -0.086 0.000 1.000 231 R CB 0.254 30.491 30.300 -0.105 0.000 0.906 231 R HN 0.717 nan 8.270 nan 0.000 0.462 232 A N 1.400 124.171 122.820 -0.082 0.000 2.413 232 A HA 0.531 4.851 4.320 -0.000 0.000 0.307 232 A C -1.110 176.445 177.584 -0.048 0.000 1.087 232 A CA -0.662 51.325 52.037 -0.083 0.000 0.750 232 A CB 1.683 20.628 19.000 -0.091 0.000 1.296 232 A HN 0.031 nan 8.150 nan 0.000 0.423 233 K N 1.601 121.971 120.400 -0.051 0.000 2.535 233 K HA 0.595 4.915 4.320 -0.000 0.000 0.253 233 K C -1.893 174.671 176.600 -0.061 0.000 0.953 233 K CA -0.322 55.944 56.287 -0.034 0.000 0.863 233 K CB 1.534 34.017 32.500 -0.029 0.000 1.111 233 K HN 0.424 nan 8.250 nan 0.000 0.431 234 V N 4.160 124.046 119.914 -0.047 0.000 2.378 234 V HA 0.290 4.409 4.120 -0.000 0.000 0.288 234 V C -0.551 175.461 176.094 -0.137 0.000 1.016 234 V CA -0.736 61.475 62.300 -0.148 0.000 0.840 234 V CB 1.313 33.032 31.823 -0.173 0.000 0.994 234 V HN 0.807 nan 8.190 nan 0.000 0.431 235 E N 4.216 124.267 120.200 -0.249 0.000 2.171 235 E HA 0.520 4.870 4.350 -0.000 0.000 0.271 235 E C -1.810 174.566 176.600 -0.373 0.000 0.916 235 E CA -0.569 55.714 56.400 -0.194 0.000 0.774 235 E CB 1.373 31.010 29.700 -0.106 0.000 1.128 235 E HN 0.640 nan 8.360 nan 0.000 0.403 236 Y N 3.755 123.961 120.300 -0.156 0.000 2.364 236 Y HA 0.452 5.001 4.550 -0.000 0.000 0.340 236 Y C -0.119 175.644 175.900 -0.229 0.000 0.975 236 Y CA -0.901 56.973 58.100 -0.377 0.000 1.089 236 Y CB 1.553 39.419 38.460 -0.990 0.000 1.192 236 Y HN 0.412 nan 8.280 nan 0.000 0.454 237 I N 5.297 125.882 120.570 0.025 0.000 2.410 237 I HA 0.268 4.438 4.170 -0.000 0.000 0.286 237 I C -1.334 174.848 176.117 0.108 0.000 1.009 237 I CA -0.826 60.508 61.300 0.057 0.000 1.111 237 I CB 1.690 39.719 38.000 0.047 0.000 1.262 237 I HN 0.331 nan 8.210 nan 0.000 0.443 238 L N 6.649 127.940 121.223 0.113 0.000 2.341 238 L HA 0.769 5.109 4.340 -0.000 0.000 0.278 238 L C 0.123 177.066 176.870 0.123 0.000 1.005 238 L CA -0.153 54.761 54.840 0.123 0.000 0.818 238 L CB 1.598 43.761 42.059 0.172 0.000 1.259 238 L HN 0.672 nan 8.230 nan 0.000 0.418 239 A N 6.873 129.731 122.820 0.063 0.000 2.386 239 A HA 0.638 4.958 4.320 -0.000 0.000 0.248 239 A C -2.433 175.251 177.584 0.167 0.000 1.082 239 A CA -0.837 51.244 52.037 0.074 0.000 0.789 239 A CB -0.551 18.436 19.000 -0.023 0.000 1.025 239 A HN 0.629 nan 8.150 nan 0.000 0.490 240 P HA 0.350 nan 4.420 nan 0.000 0.281 240 P C -0.855 176.348 177.300 -0.161 0.000 1.264 240 P CA -0.596 62.429 63.100 -0.124 0.000 0.824 240 P CB 1.006 32.573 31.700 -0.221 0.000 1.092 241 R N 0.871 121.215 120.500 -0.260 0.000 2.404 241 R HA 0.543 4.883 4.340 -0.000 0.000 0.291 241 R C -0.216 175.989 176.300 -0.158 0.000 1.025 241 R CA -0.816 55.185 56.100 -0.165 0.000 0.991 241 R CB 0.703 30.914 30.300 -0.149 0.000 1.053 241 R HN 0.463 nan 8.270 nan 0.000 0.479 242 I N 2.893 123.402 120.570 -0.101 0.000 2.406 242 I HA 0.235 4.405 4.170 -0.000 0.000 0.290 242 I C -0.183 175.899 176.117 -0.060 0.000 0.999 242 I CA -0.920 60.332 61.300 -0.080 0.000 1.124 242 I CB 1.768 39.731 38.000 -0.061 0.000 1.289 242 I HN 0.507 nan 8.210 nan 0.000 0.441 243 E N 4.121 124.289 120.200 -0.054 0.000 2.301 243 E HA 0.610 4.960 4.350 -0.000 0.000 0.275 243 E C 0.044 176.627 176.600 -0.029 0.000 1.030 243 E CA -0.276 56.100 56.400 -0.040 0.000 0.852 243 E CB 1.317 30.995 29.700 -0.037 0.000 1.060 243 E HN 0.716 nan 8.360 nan 0.000 0.401 244 S N 1.165 116.852 115.700 -0.023 0.000 2.930 244 S HA 0.518 4.988 4.470 -0.000 0.000 0.306 244 S C -0.864 173.728 174.600 -0.014 0.000 1.238 244 S CA -1.017 57.173 58.200 -0.017 0.000 1.000 244 S CB 1.055 64.245 63.200 -0.017 0.000 1.342 244 S HN 0.409 nan 8.310 nan 0.000 0.575 245 E N 0.000 120.193 120.200 -0.011 0.000 2.725 245 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 245 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 245 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 245 E HN 0.000 nan 8.360 nan 0.000 0.440