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 1yyh_1_A DATA FIRST_RESID 52 DATA SEQUENCE QTDRTGETAL HLAARYSRSD AAKRLLEASA DANIQDNMGR TPLHAAVSAD DATA SEQUENCE AQGVFQILIR NRATDLDARM HDGTTPLILA ARLAVEGMLE DLINSHADVN DATA SEQUENCE AVDDLGKSAL HWAAAVNNVD AAVVLLKNGA NKDMQNNREE TPLFLAAREG DATA SEQUENCE SYETAKVLLD HFANRDITDH MDRLPRDIAQ ERMHHDIVRL LDL 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 52 Q HA 0.000 nan 4.340 nan 0.000 0.214 52 Q C 0.000 176.019 176.000 0.032 0.000 1.003 52 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 52 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 53 T N 0.712 115.277 114.554 0.020 0.000 2.925 53 T HA 0.730 5.080 4.350 0.001 0.000 0.285 53 T C 0.240 174.940 174.700 -0.000 0.000 1.021 53 T CA 0.072 62.175 62.100 0.005 0.000 1.042 53 T CB 0.649 69.511 68.868 -0.009 0.000 1.037 53 T HN 1.010 nan 8.240 nan 0.000 0.481 54 D N 0.544 120.939 120.400 -0.009 0.000 2.475 54 D HA 0.440 5.080 4.640 0.001 0.000 0.286 54 D C 1.619 177.911 176.300 -0.013 0.000 1.205 54 D CA 0.281 54.278 54.000 -0.004 0.000 1.092 54 D CB -0.282 40.522 40.800 0.007 0.000 1.147 54 D HN 0.524 nan 8.370 nan 0.000 0.575 55 R N -1.048 119.447 120.500 -0.008 0.000 2.235 55 R HA 0.053 4.394 4.340 0.001 0.000 0.213 55 R C 1.999 178.288 176.300 -0.018 0.000 1.059 55 R CA 1.794 57.889 56.100 -0.009 0.000 0.997 55 R CB -1.738 28.560 30.300 -0.003 0.000 0.884 55 R HN 0.758 nan 8.270 nan 0.000 0.462 56 T N -4.725 109.811 114.554 -0.030 0.000 3.122 56 T HA 0.383 4.733 4.350 0.001 0.000 0.250 56 T C 1.587 176.235 174.700 -0.088 0.000 1.067 56 T CA 0.781 62.852 62.100 -0.049 0.000 0.966 56 T CB 0.403 69.242 68.868 -0.049 0.000 1.002 56 T HN 1.318 nan 8.240 nan 0.000 0.542 57 G N 1.288 110.038 108.800 -0.083 0.000 2.148 57 G HA2 -0.238 3.722 3.960 0.001 0.000 0.254 57 G HA3 -0.238 3.722 3.960 0.001 0.000 0.254 57 G C -0.260 174.507 174.900 -0.221 0.000 0.981 57 G CA -0.025 45.010 45.100 -0.109 0.000 0.670 57 G HN 0.649 nan 8.290 nan 0.000 0.528 58 E N 1.503 121.564 120.200 -0.232 0.000 2.289 58 E HA 0.432 4.782 4.350 0.001 0.000 0.278 58 E C 1.190 177.756 176.600 -0.057 0.000 1.032 58 E CA 0.347 56.551 56.400 -0.328 0.000 0.854 58 E CB 0.743 30.353 29.700 -0.150 0.000 1.046 58 E HN 0.456 nan 8.360 nan 0.000 0.409 59 T N -0.593 114.053 114.554 0.154 0.000 2.788 59 T HA 0.336 4.686 4.350 0.001 0.000 0.280 59 T C 1.286 176.090 174.700 0.174 0.000 0.984 59 T CA -0.222 61.997 62.100 0.197 0.000 0.972 59 T CB 1.342 70.356 68.868 0.242 0.000 1.039 59 T HN 0.436 nan 8.240 nan 0.000 0.530 60 A N 0.205 123.093 122.820 0.112 0.000 1.940 60 A HA -0.022 4.298 4.320 0.001 0.000 0.219 60 A C 2.186 179.826 177.584 0.093 0.000 1.176 60 A CA 1.614 53.706 52.037 0.091 0.000 0.631 60 A CB -1.116 17.920 19.000 0.059 0.000 0.814 60 A HN 0.761 nan 8.150 nan 0.000 0.446 61 L N -0.699 120.567 121.223 0.072 0.000 2.046 61 L HA -0.136 4.205 4.340 0.001 0.000 0.208 61 L C 2.240 179.107 176.870 -0.006 0.000 1.077 61 L CA 2.416 57.263 54.840 0.010 0.000 0.747 61 L CB -0.951 41.080 42.059 -0.047 0.000 0.896 61 L HN 0.563 nan 8.230 nan 0.000 0.432 62 H N -1.065 118.019 119.070 0.024 0.000 2.319 62 H HA -0.180 4.376 4.556 0.000 0.000 0.297 62 H C 2.172 177.511 175.328 0.019 0.000 1.097 62 H CA 2.292 58.350 56.048 0.016 0.000 1.285 62 H CB -0.318 29.452 29.762 0.012 0.000 1.368 62 H HN 0.285 nan 8.280 nan 0.000 0.495 63 L N -0.353 120.985 121.223 0.191 0.000 2.056 63 L HA -0.141 4.199 4.340 0.001 0.000 0.207 63 L C 2.777 179.770 176.870 0.205 0.000 1.078 63 L CA 0.820 55.786 54.840 0.210 0.000 0.749 63 L CB -0.542 41.658 42.059 0.235 0.000 0.901 63 L HN 0.343 nan 8.230 nan 0.000 0.433 64 A N 0.231 123.132 122.820 0.135 0.000 1.908 64 A HA -0.229 4.092 4.320 0.001 0.000 0.218 64 A C 2.539 180.164 177.584 0.070 0.000 1.181 64 A CA 1.980 54.079 52.037 0.103 0.000 0.627 64 A CB -0.739 18.296 19.000 0.059 0.000 0.818 64 A HN 0.415 nan 8.150 nan 0.000 0.445 65 A N -0.393 122.446 122.820 0.032 0.000 1.855 65 A HA -0.147 4.174 4.320 0.001 0.000 0.215 65 A C 2.235 179.797 177.584 -0.037 0.000 1.191 65 A CA 1.853 53.893 52.037 0.004 0.000 0.613 65 A CB -0.489 18.503 19.000 -0.013 0.000 0.829 65 A HN 0.537 nan 8.150 nan 0.000 0.442 66 R N -2.038 118.399 120.500 -0.105 0.000 2.120 66 R HA -0.137 4.203 4.340 0.001 0.000 0.234 66 R C 0.822 176.827 176.300 -0.491 0.000 1.123 66 R CA 1.614 57.521 56.100 -0.322 0.000 0.975 66 R CB -0.286 29.744 30.300 -0.450 0.000 0.866 66 R HN 0.579 nan 8.270 nan 0.000 0.446 67 Y N -0.081 120.235 120.300 0.027 0.000 2.524 67 Y HA 0.326 4.876 4.550 0.001 0.000 0.266 67 Y C 0.321 176.231 175.900 0.017 0.000 1.180 67 Y CA -0.223 57.889 58.100 0.019 0.000 1.244 67 Y CB 0.567 39.037 38.460 0.018 0.000 1.125 67 Y HN -0.065 nan 8.280 nan 0.000 0.524 68 S N -0.071 115.684 115.700 0.092 0.000 3.706 68 S HA -0.243 4.228 4.470 0.001 0.000 0.363 68 S C 0.579 175.226 174.600 0.078 0.000 0.999 68 S CA 0.761 59.004 58.200 0.071 0.000 1.143 68 S CB -1.710 61.525 63.200 0.058 0.000 0.902 68 S HN 0.620 nan 8.310 nan 0.000 0.476 69 R N 0.348 120.899 120.500 0.084 0.000 2.522 69 R HA 0.691 5.032 4.340 0.001 0.000 0.290 69 R C 1.101 177.427 176.300 0.044 0.000 1.216 69 R CA 0.243 56.383 56.100 0.066 0.000 1.250 69 R CB -0.387 29.959 30.300 0.077 0.000 1.143 69 R HN 0.376 nan 8.270 nan 0.000 0.553 70 S N 1.044 116.765 115.700 0.035 0.000 2.356 70 S HA -0.148 4.323 4.470 0.001 0.000 0.223 70 S C 1.138 175.747 174.600 0.016 0.000 1.032 70 S CA 1.469 59.683 58.200 0.023 0.000 1.005 70 S CB 0.081 63.294 63.200 0.022 0.000 0.867 70 S HN 0.799 nan 8.310 nan 0.000 0.449 71 D N 1.677 122.086 120.400 0.016 0.000 2.117 71 D HA 0.013 4.653 4.640 0.001 0.000 0.197 71 D C 2.146 178.452 176.300 0.011 0.000 0.987 71 D CA 1.177 55.183 54.000 0.011 0.000 0.829 71 D CB -0.518 40.288 40.800 0.010 0.000 0.961 71 D HN 0.360 nan 8.370 nan 0.000 0.460 72 A N 1.135 123.966 122.820 0.017 0.000 1.883 72 A HA -0.118 4.202 4.320 0.001 0.000 0.217 72 A C 2.340 179.933 177.584 0.015 0.000 1.186 72 A CA 2.502 54.550 52.037 0.019 0.000 0.624 72 A CB -0.892 18.126 19.000 0.030 0.000 0.822 72 A HN 0.239 nan 8.150 nan 0.000 0.444 73 A N -0.191 122.637 122.820 0.014 0.000 1.892 73 A HA -0.231 4.089 4.320 0.001 0.000 0.218 73 A C 2.139 179.718 177.584 -0.007 0.000 1.188 73 A CA 2.033 54.070 52.037 0.001 0.000 0.631 73 A CB -0.525 18.474 19.000 -0.002 0.000 0.822 73 A HN 0.571 nan 8.150 nan 0.000 0.447 74 K N -1.004 119.392 120.400 -0.006 0.000 2.002 74 K HA -0.136 4.184 4.320 0.001 0.000 0.209 74 K C 2.284 178.880 176.600 -0.007 0.000 1.048 74 K CA 1.312 57.593 56.287 -0.010 0.000 0.930 74 K CB -0.238 32.257 32.500 -0.008 0.000 0.714 74 K HN 0.255 nan 8.250 nan 0.000 0.438 75 R N 1.083 121.582 120.500 -0.002 0.000 2.091 75 R HA -0.113 4.227 4.340 0.001 0.000 0.238 75 R C 2.385 178.684 176.300 -0.001 0.000 1.136 75 R CA 1.206 57.306 56.100 -0.000 0.000 0.959 75 R CB -1.000 29.301 30.300 0.003 0.000 0.856 75 R HN 0.250 nan 8.270 nan 0.000 0.437 76 L N 0.435 121.658 121.223 0.000 0.000 1.994 76 L HA -0.155 4.186 4.340 0.001 0.000 0.208 76 L C 2.550 179.416 176.870 -0.006 0.000 1.071 76 L CA 1.171 56.011 54.840 0.001 0.000 0.745 76 L CB -0.501 41.560 42.059 0.003 0.000 0.892 76 L HN 0.085 nan 8.230 nan 0.000 0.431 77 L N -0.581 120.634 121.223 -0.013 0.000 2.046 77 L HA -0.235 4.105 4.340 0.001 0.000 0.208 77 L C 2.464 179.326 176.870 -0.014 0.000 1.077 77 L CA 1.347 56.176 54.840 -0.018 0.000 0.747 77 L CB -0.509 41.534 42.059 -0.028 0.000 0.896 77 L HN 0.290 nan 8.230 nan 0.000 0.432 78 E N 0.004 120.197 120.200 -0.011 0.000 2.204 78 E HA -0.166 4.185 4.350 0.001 0.000 0.195 78 E C 1.819 178.415 176.600 -0.006 0.000 0.990 78 E CA 0.940 57.335 56.400 -0.009 0.000 0.821 78 E CB -0.106 29.589 29.700 -0.007 0.000 0.750 78 E HN 0.478 nan 8.360 nan 0.000 0.477 79 A N 0.335 123.153 122.820 -0.004 0.000 2.302 79 A HA 0.127 4.447 4.320 0.001 0.000 0.219 79 A C 0.715 178.298 177.584 -0.001 0.000 1.243 79 A CA 0.166 52.202 52.037 -0.001 0.000 0.856 79 A CB -0.047 18.954 19.000 0.001 0.000 0.893 79 A HN 0.055 nan 8.150 nan 0.000 0.491 80 S N -1.962 113.735 115.700 -0.004 0.000 3.561 80 S HA -0.184 4.287 4.470 0.001 0.000 0.318 80 S C 0.643 175.242 174.600 -0.003 0.000 1.181 80 S CA 0.355 58.552 58.200 -0.005 0.000 0.916 80 S CB -2.362 60.837 63.200 -0.003 0.000 0.966 80 S HN 1.827 nan 8.310 nan 0.000 0.550 81 A N 1.405 124.223 122.820 -0.003 0.000 2.565 81 A HA 0.291 4.612 4.320 0.001 0.000 0.237 81 A C 0.483 178.063 177.584 -0.006 0.000 1.053 81 A CA 0.225 52.262 52.037 -0.000 0.000 0.755 81 A CB 0.206 19.205 19.000 -0.000 0.000 0.980 81 A HN 0.396 nan 8.150 nan 0.000 0.506 82 D N 2.449 122.849 120.400 0.001 0.000 2.382 82 D HA 0.288 4.928 4.640 0.001 0.000 0.259 82 D C 1.118 177.407 176.300 -0.018 0.000 1.224 82 D CA 0.763 54.762 54.000 -0.002 0.000 0.894 82 D CB 1.014 41.821 40.800 0.013 0.000 1.127 82 D HN 0.514 nan 8.370 nan 0.000 0.487 83 A N 4.549 127.349 122.820 -0.032 0.000 2.168 83 A HA -0.088 4.232 4.320 0.001 0.000 0.215 83 A C 1.137 178.680 177.584 -0.068 0.000 1.152 83 A CA 0.508 52.508 52.037 -0.061 0.000 0.716 83 A CB 0.048 19.011 19.000 -0.063 0.000 0.794 83 A HN 0.581 nan 8.150 nan 0.000 0.465 84 N N -0.292 118.389 118.700 -0.031 0.000 2.282 84 N HA 0.250 4.991 4.740 0.001 0.000 0.240 84 N C -0.417 175.114 175.510 0.036 0.000 1.182 84 N CA -0.083 52.963 53.050 -0.007 0.000 0.874 84 N CB 0.561 39.049 38.487 0.001 0.000 1.126 84 N HN 0.398 nan 8.380 nan 0.000 0.516 85 I N 1.547 122.150 120.570 0.055 0.000 2.588 85 I HA -0.027 4.143 4.170 0.001 0.000 0.283 85 I C 0.656 176.906 176.117 0.223 0.000 1.119 85 I CA 0.201 61.578 61.300 0.129 0.000 1.419 85 I CB 0.599 38.690 38.000 0.153 0.000 1.394 85 I HN -0.146 nan 8.210 nan 0.000 0.562 86 Q N 4.919 124.807 119.800 0.145 0.000 2.256 86 Q HA 0.153 4.494 4.340 0.001 0.000 0.254 86 Q C -0.473 175.532 176.000 0.009 0.000 0.916 86 Q CA -0.848 55.012 55.803 0.095 0.000 0.932 86 Q CB 1.569 30.314 28.738 0.012 0.000 1.207 86 Q HN 0.570 nan 8.270 nan 0.000 0.426 87 D N 1.430 121.766 120.400 -0.108 0.000 2.376 87 D HA -0.038 4.603 4.640 0.001 0.000 0.268 87 D C 0.477 176.714 176.300 -0.105 0.000 1.252 87 D CA -0.295 53.560 54.000 -0.241 0.000 1.041 87 D CB 0.407 40.960 40.800 -0.412 0.000 1.109 87 D HN 0.253 nan 8.370 nan 0.000 0.552 88 N N -0.892 117.762 118.700 -0.076 0.000 2.272 88 N HA -0.081 4.660 4.740 0.001 0.000 0.185 88 N C 1.281 176.834 175.510 0.072 0.000 1.014 88 N CA 1.018 54.078 53.050 0.015 0.000 0.870 88 N CB -0.286 38.197 38.487 -0.005 0.000 0.975 88 N HN 0.491 nan 8.380 nan 0.000 0.433 89 M N -1.243 118.323 119.600 -0.057 0.000 2.431 89 M HA 0.224 4.705 4.480 0.001 0.000 0.237 89 M C 0.845 176.848 176.300 -0.496 0.000 1.130 89 M CA 0.094 55.332 55.300 -0.103 0.000 1.002 89 M CB 0.521 33.062 32.600 -0.099 0.000 1.524 89 M HN 0.149 nan 8.290 nan 0.000 0.482 90 G N 1.774 110.100 108.800 -0.790 0.000 2.159 90 G HA2 -0.259 3.702 3.960 0.001 0.000 0.256 90 G HA3 -0.259 3.702 3.960 0.001 0.000 0.256 90 G C 0.051 174.701 174.900 -0.416 0.000 0.977 90 G CA -0.146 44.401 45.100 -0.923 0.000 0.652 90 G HN 0.456 nan 8.290 nan 0.000 0.531 91 R N 1.409 121.733 120.500 -0.293 0.000 2.489 91 R HA 0.447 4.787 4.340 0.001 0.000 0.287 91 R C 1.258 177.712 176.300 0.256 0.000 1.053 91 R CA 0.709 56.737 56.100 -0.120 0.000 1.036 91 R CB 0.425 30.705 30.300 -0.034 0.000 0.966 91 R HN 0.440 nan 8.270 nan 0.000 0.432 92 T N -0.084 114.729 114.554 0.431 0.000 2.862 92 T HA 0.233 4.583 4.350 0.001 0.000 0.276 92 T C -1.848 172.823 174.700 -0.049 0.000 0.974 92 T CA -1.947 60.258 62.100 0.175 0.000 0.966 92 T CB 1.326 70.237 68.868 0.072 0.000 1.072 92 T HN 0.213 nan 8.240 nan 0.000 0.538 93 P HA -0.055 nan 4.420 nan 0.000 0.218 93 P C 1.602 178.834 177.300 -0.112 0.000 1.148 93 P CA 0.335 63.226 63.100 -0.349 0.000 0.822 93 P CB -0.052 31.443 31.700 -0.343 0.000 0.784 94 L N -0.978 120.181 121.223 -0.107 0.000 2.027 94 L HA -0.178 4.162 4.340 0.001 0.000 0.206 94 L C 2.065 178.909 176.870 -0.043 0.000 1.074 94 L CA 2.050 56.842 54.840 -0.080 0.000 0.745 94 L CB -1.484 40.483 42.059 -0.152 0.000 0.898 94 L HN 0.047 nan 8.230 nan 0.000 0.433 95 H N -0.493 118.578 119.070 0.001 0.000 2.352 95 H HA -0.103 4.453 4.556 0.000 0.000 0.299 95 H C 2.209 177.535 175.328 -0.003 0.000 1.097 95 H CA 1.723 57.770 56.048 -0.002 0.000 1.311 95 H CB -0.431 29.321 29.762 -0.017 0.000 1.377 95 H HN 0.518 nan 8.280 nan 0.000 0.504 96 A N 0.972 123.873 122.820 0.134 0.000 1.908 96 A HA -0.178 4.143 4.320 0.001 0.000 0.218 96 A C 2.547 180.144 177.584 0.022 0.000 1.181 96 A CA 1.715 53.792 52.037 0.067 0.000 0.627 96 A CB -1.128 17.924 19.000 0.087 0.000 0.818 96 A HN 0.497 nan 8.150 nan 0.000 0.445 97 A N -0.653 122.190 122.820 0.038 0.000 1.898 97 A HA 0.033 4.354 4.320 0.001 0.000 0.216 97 A C 2.235 179.832 177.584 0.021 0.000 1.181 97 A CA 1.743 53.812 52.037 0.054 0.000 0.620 97 A CB -0.876 18.207 19.000 0.138 0.000 0.819 97 A HN 0.390 nan 8.150 nan 0.000 0.442 98 V N -0.153 119.777 119.914 0.025 0.000 2.261 98 V HA -0.220 3.901 4.120 0.001 0.000 0.246 98 V C 2.754 178.808 176.094 -0.067 0.000 1.047 98 V CA 2.348 64.610 62.300 -0.064 0.000 1.015 98 V CB -0.947 30.855 31.823 -0.036 0.000 0.642 98 V HN 0.544 nan 8.190 nan 0.000 0.446 99 S N 0.302 115.983 115.700 -0.031 0.000 2.400 99 S HA -0.138 4.332 4.470 0.001 0.000 0.232 99 S C 1.959 176.523 174.600 -0.060 0.000 1.025 99 S CA 1.407 59.579 58.200 -0.046 0.000 0.993 99 S CB -0.384 62.796 63.200 -0.034 0.000 0.808 99 S HN 0.659 nan 8.310 nan 0.000 0.478 100 A N 0.527 123.310 122.820 -0.061 0.000 2.218 100 A HA 0.194 4.514 4.320 0.001 0.000 0.209 100 A C 0.744 178.289 177.584 -0.064 0.000 1.168 100 A CA 0.475 52.468 52.037 -0.073 0.000 0.804 100 A CB -0.225 18.719 19.000 -0.093 0.000 0.834 100 A HN 0.335 nan 8.150 nan 0.000 0.482 101 D N -1.411 118.943 120.400 -0.076 0.000 2.686 101 D HA -0.187 4.453 4.640 0.001 0.000 0.235 101 D C 0.189 176.450 176.300 -0.064 0.000 1.160 101 D CA 0.896 54.839 54.000 -0.094 0.000 0.645 101 D CB -1.408 39.342 40.800 -0.083 0.000 1.039 101 D HN 0.605 nan 8.370 nan 0.000 0.423 102 A N 1.388 124.186 122.820 -0.037 0.000 2.807 102 A HA 0.234 4.554 4.320 0.001 0.000 0.307 102 A C 1.540 179.156 177.584 0.054 0.000 1.532 102 A CA -0.372 51.669 52.037 0.008 0.000 1.215 102 A CB 0.447 19.457 19.000 0.017 0.000 1.127 102 A HN 0.232 nan 8.150 nan 0.000 0.543 103 Q N 1.909 121.729 119.800 0.033 0.000 2.061 103 Q HA -0.171 4.170 4.340 0.001 0.000 0.204 103 Q C 2.120 178.210 176.000 0.149 0.000 0.984 103 Q CA 2.058 57.907 55.803 0.077 0.000 0.846 103 Q CB -0.413 28.342 28.738 0.027 0.000 0.902 103 Q HN 0.838 nan 8.270 nan 0.000 0.421 104 G N 0.352 109.204 108.800 0.088 0.000 2.421 104 G HA2 -0.170 3.790 3.960 0.001 0.000 0.216 104 G HA3 -0.170 3.790 3.960 0.001 0.000 0.216 104 G C 1.626 176.567 174.900 0.067 0.000 1.171 104 G CA 0.966 46.108 45.100 0.070 0.000 0.775 104 G HN 0.261 nan 8.290 nan 0.000 0.543 105 V N 0.531 120.487 119.914 0.071 0.000 2.427 105 V HA -0.087 4.034 4.120 0.001 0.000 0.248 105 V C 2.302 178.427 176.094 0.051 0.000 1.051 105 V CA 1.615 63.943 62.300 0.046 0.000 1.048 105 V CB -0.640 31.207 31.823 0.040 0.000 0.666 105 V HN 0.383 nan 8.190 nan 0.000 0.456 106 F N 1.284 121.211 119.950 -0.038 0.000 2.065 106 F HA -0.268 4.259 4.527 0.000 0.000 0.298 106 F C 2.570 178.345 175.800 -0.043 0.000 1.112 106 F CA 2.048 60.021 58.000 -0.046 0.000 1.212 106 F CB -0.288 38.686 39.000 -0.043 0.000 0.975 106 F HN 0.115 nan 8.300 nan 0.000 0.476 107 Q N 0.567 120.323 119.800 -0.074 0.000 2.084 107 Q HA -0.154 4.187 4.340 0.001 0.000 0.202 107 Q C 2.532 178.424 176.000 -0.180 0.000 0.978 107 Q CA 2.001 57.701 55.803 -0.171 0.000 0.844 107 Q CB -0.678 28.061 28.738 0.001 0.000 0.898 107 Q HN 0.557 nan 8.270 nan 0.000 0.426 108 I N 0.521 121.027 120.570 -0.106 0.000 2.208 108 I HA -0.299 3.872 4.170 0.001 0.000 0.245 108 I C 2.260 178.297 176.117 -0.132 0.000 1.097 108 I CA 1.041 62.286 61.300 -0.091 0.000 1.363 108 I CB -0.266 37.705 38.000 -0.048 0.000 1.051 108 I HN 0.113 nan 8.210 nan 0.000 0.413 109 L N 0.413 121.532 121.223 -0.173 0.000 2.109 109 L HA -0.153 4.187 4.340 0.001 0.000 0.207 109 L C 2.520 179.246 176.870 -0.240 0.000 1.086 109 L CA 1.269 55.997 54.840 -0.186 0.000 0.760 109 L CB -0.518 41.437 42.059 -0.174 0.000 0.910 109 L HN 0.325 nan 8.230 nan 0.000 0.437 110 I N -2.843 117.499 120.570 -0.381 0.000 2.546 110 I HA -0.175 3.996 4.170 0.001 0.000 0.255 110 I C 2.409 178.396 176.117 -0.218 0.000 1.163 110 I CA 1.121 62.206 61.300 -0.357 0.000 1.457 110 I CB -0.377 37.288 38.000 -0.558 0.000 1.092 110 I HN 0.108 nan 8.210 nan 0.000 0.434 111 R N 1.350 121.739 120.500 -0.185 0.000 2.276 111 R HA 0.007 4.348 4.340 0.001 0.000 0.203 111 R C 0.385 176.633 176.300 -0.086 0.000 1.017 111 R CA 0.245 56.277 56.100 -0.114 0.000 1.010 111 R CB -0.499 29.746 30.300 -0.092 0.000 0.900 111 R HN 0.427 nan 8.270 nan 0.000 0.469 112 N N 1.368 120.010 118.700 -0.097 0.000 2.406 112 N HA -0.013 4.728 4.740 0.001 0.000 0.251 112 N C 0.885 176.357 175.510 -0.063 0.000 1.069 112 N CA -0.055 52.952 53.050 -0.072 0.000 0.947 112 N CB 0.839 39.281 38.487 -0.074 0.000 1.111 112 N HN -0.066 nan 8.380 nan 0.000 0.497 113 R N 3.408 123.881 120.500 -0.045 0.000 2.103 113 R HA -0.176 4.164 4.340 0.001 0.000 0.242 113 R C 1.152 177.432 176.300 -0.033 0.000 1.142 113 R CA 1.829 57.908 56.100 -0.033 0.000 0.960 113 R CB -0.234 30.053 30.300 -0.022 0.000 0.858 113 R HN 0.669 nan 8.270 nan 0.000 0.439 114 A N 0.171 122.971 122.820 -0.034 0.000 2.206 114 A HA 0.061 4.381 4.320 0.001 0.000 0.211 114 A C 0.539 178.101 177.584 -0.037 0.000 1.158 114 A CA 0.458 52.478 52.037 -0.029 0.000 0.761 114 A CB -0.110 18.876 19.000 -0.024 0.000 0.801 114 A HN 0.295 nan 8.150 nan 0.000 0.473 115 T N 1.844 116.366 114.554 -0.054 0.000 2.871 115 T HA 0.119 4.470 4.350 0.001 0.000 0.296 115 T C -0.222 174.442 174.700 -0.059 0.000 0.998 115 T CA 0.194 62.253 62.100 -0.069 0.000 1.162 115 T CB 0.470 69.277 68.868 -0.101 0.000 0.947 115 T HN 0.324 nan 8.240 nan 0.000 0.536 116 D N 3.263 123.631 120.400 -0.052 0.000 2.365 116 D HA 0.120 4.760 4.640 0.001 0.000 0.237 116 D C 1.088 177.350 176.300 -0.063 0.000 1.190 116 D CA -0.377 53.600 54.000 -0.039 0.000 0.867 116 D CB 0.372 41.161 40.800 -0.018 0.000 1.050 116 D HN 0.436 nan 8.370 nan 0.000 0.491 117 L N 2.340 123.530 121.223 -0.055 0.000 2.291 117 L HA -0.023 4.317 4.340 0.001 0.000 0.214 117 L C 0.733 177.572 176.870 -0.053 0.000 1.120 117 L CA 0.733 55.534 54.840 -0.065 0.000 0.799 117 L CB 0.053 42.086 42.059 -0.043 0.000 0.925 117 L HN 0.327 nan 8.230 nan 0.000 0.446 118 D N 0.544 120.929 120.400 -0.024 0.000 2.463 118 D HA 0.203 4.843 4.640 0.001 0.000 0.224 118 D C 0.779 177.091 176.300 0.020 0.000 1.174 118 D CA 0.056 54.058 54.000 0.003 0.000 0.829 118 D CB 0.432 41.245 40.800 0.022 0.000 0.993 118 D HN 0.088 nan 8.370 nan 0.000 0.497 119 A N 1.046 123.862 122.820 -0.005 0.000 2.520 119 A HA 0.218 4.539 4.320 0.001 0.000 0.235 119 A C 0.484 178.190 177.584 0.203 0.000 1.065 119 A CA 0.193 52.273 52.037 0.072 0.000 0.764 119 A CB 0.376 19.409 19.000 0.056 0.000 1.002 119 A HN 0.095 nan 8.150 nan 0.000 0.502 120 R N 1.706 122.314 120.500 0.179 0.000 2.437 120 R HA 0.442 4.783 4.340 0.001 0.000 0.310 120 R C -0.235 176.067 176.300 0.003 0.000 0.955 120 R CA -0.414 55.762 56.100 0.127 0.000 0.851 120 R CB 1.591 31.939 30.300 0.080 0.000 1.161 120 R HN 0.837 nan 8.270 nan 0.000 0.446 121 M N 1.697 121.195 119.600 -0.170 0.000 2.043 121 M HA 0.035 4.516 4.480 0.001 0.000 0.272 121 M C 1.084 177.311 176.300 -0.123 0.000 1.279 121 M CA 0.057 55.160 55.300 -0.329 0.000 1.109 121 M CB 0.314 32.669 32.600 -0.408 0.000 1.377 121 M HN 0.581 nan 8.290 nan 0.000 0.469 122 H N 0.408 119.428 119.070 -0.083 0.000 2.559 122 H HA -0.055 4.501 4.556 0.000 0.000 0.273 122 H C 0.688 175.997 175.328 -0.031 0.000 1.000 122 H CA 1.045 57.066 56.048 -0.045 0.000 1.195 122 H CB -0.483 29.254 29.762 -0.042 0.000 1.368 122 H HN 0.547 nan 8.280 nan 0.000 0.592 123 D N -1.703 118.732 120.400 0.059 0.000 2.402 123 D HA 0.125 4.766 4.640 0.001 0.000 0.216 123 D C 1.534 177.859 176.300 0.042 0.000 1.128 123 D CA 0.330 54.355 54.000 0.043 0.000 0.833 123 D CB -0.086 40.730 40.800 0.026 0.000 0.971 123 D HN 0.249 nan 8.370 nan 0.000 0.503 124 G N 0.155 108.978 108.800 0.038 0.000 2.162 124 G HA2 -0.285 3.675 3.960 0.001 0.000 0.260 124 G HA3 -0.285 3.675 3.960 0.001 0.000 0.260 124 G C 0.382 175.312 174.900 0.050 0.000 0.976 124 G CA 0.388 45.517 45.100 0.049 0.000 0.655 124 G HN 0.431 nan 8.290 nan 0.000 0.533 125 T N 2.252 116.810 114.554 0.006 0.000 2.867 125 T HA 0.458 4.808 4.350 0.001 0.000 0.297 125 T C 1.043 175.819 174.700 0.126 0.000 0.989 125 T CA 0.871 62.969 62.100 -0.002 0.000 1.159 125 T CB 0.986 69.790 68.868 -0.107 0.000 0.928 125 T HN 0.875 nan 8.240 nan 0.000 0.538 126 T N 1.802 116.440 114.554 0.141 0.000 2.927 126 T HA 0.371 4.721 4.350 0.001 0.000 0.281 126 T C -1.920 172.846 174.700 0.111 0.000 0.998 126 T CA -2.248 59.954 62.100 0.171 0.000 1.019 126 T CB 1.226 70.145 68.868 0.086 0.000 1.061 126 T HN 0.087 nan 8.240 nan 0.000 0.518 127 P HA -0.070 nan 4.420 nan 0.000 0.216 127 P C 1.617 178.919 177.300 0.004 0.000 1.150 127 P CA 0.402 63.451 63.100 -0.086 0.000 0.843 127 P CB -0.017 31.591 31.700 -0.155 0.000 0.787 128 L N -0.964 120.271 121.223 0.020 0.000 2.027 128 L HA -0.117 4.224 4.340 0.001 0.000 0.206 128 L C 2.199 179.089 176.870 0.033 0.000 1.074 128 L CA 1.695 56.556 54.840 0.035 0.000 0.745 128 L CB -1.055 41.032 42.059 0.048 0.000 0.898 128 L HN -0.130 nan 8.230 nan 0.000 0.433 129 I N -1.305 119.289 120.570 0.040 0.000 2.179 129 I HA -0.305 3.866 4.170 0.001 0.000 0.242 129 I C 2.340 178.406 176.117 -0.086 0.000 1.088 129 I CA 1.073 62.382 61.300 0.016 0.000 1.357 129 I CB -0.388 37.619 38.000 0.012 0.000 1.051 129 I HN 0.288 nan 8.210 nan 0.000 0.409 130 L N 1.072 122.251 121.223 -0.072 0.000 2.042 130 L HA -0.215 4.125 4.340 0.001 0.000 0.210 130 L C 2.577 179.400 176.870 -0.078 0.000 1.076 130 L CA 2.215 56.998 54.840 -0.094 0.000 0.749 130 L CB -0.845 41.209 42.059 -0.007 0.000 0.893 130 L HN 0.228 nan 8.230 nan 0.000 0.432 131 A N -0.908 121.881 122.820 -0.051 0.000 1.902 131 A HA -0.126 4.194 4.320 0.001 0.000 0.217 131 A C 2.442 180.001 177.584 -0.042 0.000 1.181 131 A CA 1.859 53.858 52.037 -0.065 0.000 0.623 131 A CB -1.100 17.857 19.000 -0.072 0.000 0.818 131 A HN 0.540 nan 8.150 nan 0.000 0.443 132 A N -0.214 122.601 122.820 -0.008 0.000 1.902 132 A HA -0.160 4.161 4.320 0.001 0.000 0.217 132 A C 2.245 179.849 177.584 0.034 0.000 1.181 132 A CA 1.559 53.615 52.037 0.031 0.000 0.623 132 A CB -0.462 18.595 19.000 0.094 0.000 0.818 132 A HN 0.550 nan 8.150 nan 0.000 0.443 133 R N -0.650 119.840 120.500 -0.015 0.000 2.081 133 R HA 0.011 4.351 4.340 0.001 0.000 0.235 133 R C 1.753 178.031 176.300 -0.037 0.000 1.131 133 R CA 1.426 57.500 56.100 -0.043 0.000 0.960 133 R CB -0.378 29.765 30.300 -0.262 0.000 0.856 133 R HN 0.482 nan 8.270 nan 0.000 0.436 134 L N -0.135 121.051 121.223 -0.060 0.000 2.509 134 L HA 0.202 4.543 4.340 0.001 0.000 0.222 134 L C 0.782 177.626 176.870 -0.042 0.000 1.123 134 L CA 0.107 54.913 54.840 -0.056 0.000 0.856 134 L CB -0.043 41.972 42.059 -0.073 0.000 0.985 134 L HN 0.220 nan 8.230 nan 0.000 0.456 135 A N 0.474 123.274 122.820 -0.033 0.000 2.745 135 A HA -0.158 4.162 4.320 0.001 0.000 0.296 135 A C 0.598 178.152 177.584 -0.050 0.000 1.500 135 A CA 0.647 52.666 52.037 -0.029 0.000 0.766 135 A CB -2.576 16.416 19.000 -0.013 0.000 1.030 135 A HN 0.285 nan 8.150 nan 0.000 0.489 136 V N -1.906 117.963 119.914 -0.076 0.000 2.811 136 V HA 0.553 4.674 4.120 0.001 0.000 0.302 136 V C 0.506 176.535 176.094 -0.107 0.000 1.063 136 V CA -0.025 62.212 62.300 -0.104 0.000 1.088 136 V CB 1.150 32.881 31.823 -0.154 0.000 0.982 136 V HN 0.783 nan 8.190 nan 0.000 0.485 137 E N 2.749 122.887 120.200 -0.103 0.000 2.338 137 E HA 0.473 4.823 4.350 0.001 0.000 0.272 137 E C 1.248 177.774 176.600 -0.123 0.000 1.029 137 E CA 0.629 56.976 56.400 -0.088 0.000 0.872 137 E CB 0.545 30.206 29.700 -0.064 0.000 1.015 137 E HN 1.434 nan 8.360 nan 0.000 0.417 138 G N 4.252 112.996 108.800 -0.093 0.000 2.396 138 G HA2 -0.400 3.560 3.960 0.001 0.000 0.242 138 G HA3 -0.400 3.560 3.960 0.001 0.000 0.242 138 G C 1.020 175.853 174.900 -0.112 0.000 1.069 138 G CA 0.695 45.746 45.100 -0.082 0.000 0.633 138 G HN 0.586 nan 8.290 nan 0.000 0.517 139 M N -0.096 119.347 119.600 -0.263 0.000 2.156 139 M HA 0.186 4.667 4.480 0.001 0.000 0.264 139 M C 2.547 178.790 176.300 -0.094 0.000 1.067 139 M CA 1.789 56.815 55.300 -0.457 0.000 1.131 139 M CB -0.336 31.712 32.600 -0.921 0.000 1.368 139 M HN 0.385 nan 8.290 nan 0.000 0.416 140 L N 0.669 121.844 121.223 -0.079 0.000 1.990 140 L HA -0.254 4.087 4.340 0.001 0.000 0.213 140 L C 2.368 179.254 176.870 0.025 0.000 1.072 140 L CA 1.985 56.821 54.840 -0.007 0.000 0.755 140 L CB -0.334 41.715 42.059 -0.015 0.000 0.889 140 L HN 0.304 nan 8.230 nan 0.000 0.432 141 E N -0.698 119.510 120.200 0.013 0.000 2.106 141 E HA -0.249 4.102 4.350 0.001 0.000 0.192 141 E C 1.715 178.338 176.600 0.039 0.000 0.984 141 E CA 1.421 57.833 56.400 0.020 0.000 0.806 141 E CB -0.003 29.703 29.700 0.010 0.000 0.750 141 E HN 0.558 nan 8.360 nan 0.000 0.458 142 D N 0.421 120.876 120.400 0.092 0.000 2.117 142 D HA -0.163 4.477 4.640 0.001 0.000 0.197 142 D C 2.042 178.403 176.300 0.102 0.000 0.987 142 D CA 0.818 54.901 54.000 0.138 0.000 0.829 142 D CB -0.190 40.816 40.800 0.343 0.000 0.961 142 D HN 0.254 nan 8.370 nan 0.000 0.460 143 L N 0.309 121.634 121.223 0.170 0.000 2.017 143 L HA -0.148 4.192 4.340 0.001 0.000 0.208 143 L C 2.521 179.393 176.870 0.005 0.000 1.073 143 L CA 0.779 55.670 54.840 0.085 0.000 0.745 143 L CB -0.287 41.847 42.059 0.124 0.000 0.894 143 L HN 0.023 nan 8.230 nan 0.000 0.432 144 I N -0.103 120.473 120.570 0.010 0.000 2.179 144 I HA -0.300 3.871 4.170 0.001 0.000 0.242 144 I C 2.141 178.202 176.117 -0.094 0.000 1.088 144 I CA 1.128 62.420 61.300 -0.013 0.000 1.357 144 I CB -0.399 37.605 38.000 0.008 0.000 1.051 144 I HN 0.344 nan 8.210 nan 0.000 0.409 145 N N 0.378 119.014 118.700 -0.107 0.000 2.289 145 N HA -0.113 4.627 4.740 0.001 0.000 0.184 145 N C 1.647 176.890 175.510 -0.445 0.000 1.016 145 N CA 1.132 54.058 53.050 -0.207 0.000 0.872 145 N CB -0.242 38.181 38.487 -0.107 0.000 0.973 145 N HN 0.192 nan 8.380 nan 0.000 0.433 146 S N 0.052 115.566 115.700 -0.311 0.000 2.631 146 S HA 0.039 4.509 4.470 0.001 0.000 0.217 146 S C -0.364 174.090 174.600 -0.243 0.000 0.958 146 S CA -0.210 57.809 58.200 -0.302 0.000 0.920 146 S CB -0.187 62.921 63.200 -0.153 0.000 0.776 146 S HN 0.345 nan 8.310 nan 0.000 0.517 147 H N -1.307 117.761 119.070 -0.002 0.000 3.025 147 H HA -0.132 4.425 4.556 0.001 0.000 0.255 147 H C 0.477 175.806 175.328 0.001 0.000 1.246 147 H CA 0.455 56.503 56.048 0.000 0.000 1.107 147 H CB -2.225 27.535 29.762 -0.004 0.000 1.259 147 H HN 0.509 nan 8.280 nan 0.000 0.351 148 A N 1.009 123.861 122.820 0.053 0.000 2.466 148 A HA 0.186 4.506 4.320 0.001 0.000 0.238 148 A C 0.707 178.326 177.584 0.059 0.000 1.074 148 A CA 0.435 52.498 52.037 0.044 0.000 0.774 148 A CB 0.359 19.374 19.000 0.026 0.000 1.015 148 A HN 0.280 nan 8.150 nan 0.000 0.498 149 D N 1.519 121.950 120.400 0.052 0.000 2.346 149 D HA 0.160 4.800 4.640 0.001 0.000 0.260 149 D C 1.390 177.724 176.300 0.056 0.000 1.252 149 D CA 0.394 54.426 54.000 0.054 0.000 0.895 149 D CB 0.777 41.606 40.800 0.048 0.000 1.097 149 D HN 0.420 nan 8.370 nan 0.000 0.489 150 V N 2.323 122.271 119.914 0.056 0.000 2.626 150 V HA -0.063 4.057 4.120 0.001 0.000 0.252 150 V C 1.049 177.180 176.094 0.062 0.000 1.067 150 V CA 1.101 63.434 62.300 0.055 0.000 1.081 150 V CB -0.355 31.496 31.823 0.046 0.000 0.686 150 V HN 0.388 nan 8.190 nan 0.000 0.468 151 N N 1.116 119.853 118.700 0.060 0.000 2.235 151 N HA 0.432 5.172 4.740 0.001 0.000 0.209 151 N C 0.632 176.186 175.510 0.074 0.000 1.122 151 N CA 0.672 53.763 53.050 0.067 0.000 0.845 151 N CB 0.676 39.196 38.487 0.055 0.000 1.004 151 N HN 0.690 nan 8.380 nan 0.000 0.499 152 A N 0.685 123.549 122.820 0.074 0.000 2.425 152 A HA 0.414 4.735 4.320 0.001 0.000 0.242 152 A C 0.511 178.152 177.584 0.095 0.000 1.077 152 A CA -0.179 51.902 52.037 0.074 0.000 0.781 152 A CB 0.377 19.417 19.000 0.067 0.000 1.020 152 A HN 0.063 nan 8.150 nan 0.000 0.494 153 V N -0.209 119.756 119.914 0.085 0.000 2.962 153 V HA 0.684 4.804 4.120 0.001 0.000 0.313 153 V C -0.456 175.693 176.094 0.091 0.000 1.099 153 V CA -0.699 61.658 62.300 0.095 0.000 0.971 153 V CB 1.720 33.578 31.823 0.058 0.000 1.028 153 V HN 1.003 nan 8.190 nan 0.000 0.430 154 D N 0.967 121.439 120.400 0.121 0.000 2.398 154 D HA 0.190 4.830 4.640 0.001 0.000 0.264 154 D C 0.492 176.836 176.300 0.073 0.000 1.263 154 D CA -0.103 53.966 54.000 0.114 0.000 1.037 154 D CB 0.262 41.169 40.800 0.177 0.000 1.101 154 D HN 0.492 nan 8.370 nan 0.000 0.551 155 D N -1.291 119.150 120.400 0.068 0.000 2.312 155 D HA -0.003 4.637 4.640 0.001 0.000 0.211 155 D C 1.450 177.762 176.300 0.020 0.000 0.964 155 D CA 0.526 54.550 54.000 0.039 0.000 0.877 155 D CB -0.070 40.754 40.800 0.039 0.000 0.924 155 D HN 0.313 nan 8.370 nan 0.000 0.515 156 L N -0.737 120.504 121.223 0.029 0.000 2.611 156 L HA 0.216 4.557 4.340 0.001 0.000 0.229 156 L C 1.406 178.228 176.870 -0.080 0.000 1.137 156 L CA 0.202 55.029 54.840 -0.021 0.000 0.901 156 L CB 0.050 42.105 42.059 -0.006 0.000 1.098 156 L HN 0.089 nan 8.230 nan 0.000 0.456 157 G N 0.351 109.116 108.800 -0.057 0.000 2.159 157 G HA2 -0.279 3.681 3.960 0.001 0.000 0.256 157 G HA3 -0.279 3.681 3.960 0.001 0.000 0.256 157 G C 0.240 175.006 174.900 -0.224 0.000 0.977 157 G CA -0.168 44.868 45.100 -0.106 0.000 0.652 157 G HN 0.365 nan 8.290 nan 0.000 0.531 158 K N 1.604 121.884 120.400 -0.200 0.000 2.258 158 K HA 0.494 4.815 4.320 0.001 0.000 0.284 158 K C 0.996 177.649 176.600 0.089 0.000 1.051 158 K CA 0.303 56.403 56.287 -0.312 0.000 0.923 158 K CB 1.137 33.445 32.500 -0.321 0.000 1.046 158 K HN 0.432 nan 8.250 nan 0.000 0.474 159 S N 1.552 117.409 115.700 0.263 0.000 2.655 159 S HA 0.244 4.714 4.470 0.001 0.000 0.265 159 S C 1.359 176.165 174.600 0.344 0.000 1.240 159 S CA -0.320 58.062 58.200 0.304 0.000 0.986 159 S CB 1.441 64.812 63.200 0.286 0.000 0.985 159 S HN 0.627 nan 8.310 nan 0.000 0.562 160 A N 0.271 123.244 122.820 0.254 0.000 1.978 160 A HA -0.050 4.271 4.320 0.001 0.000 0.220 160 A C 2.013 179.719 177.584 0.203 0.000 1.170 160 A CA 1.595 53.776 52.037 0.240 0.000 0.636 160 A CB -1.006 18.075 19.000 0.136 0.000 0.810 160 A HN 0.888 nan 8.150 nan 0.000 0.448 161 L N -0.946 120.349 121.223 0.120 0.000 2.109 161 L HA -0.075 4.265 4.340 0.001 0.000 0.207 161 L C 2.166 179.032 176.870 -0.007 0.000 1.086 161 L CA 2.299 57.151 54.840 0.021 0.000 0.760 161 L CB -0.841 41.180 42.059 -0.062 0.000 0.910 161 L HN 0.536 nan 8.230 nan 0.000 0.437 162 H N -1.938 117.123 119.070 -0.014 0.000 2.289 162 H HA -0.234 4.322 4.556 -0.000 0.000 0.296 162 H C 1.811 177.034 175.328 -0.176 0.000 1.091 162 H CA 2.963 58.931 56.048 -0.133 0.000 1.274 162 H CB -0.438 29.180 29.762 -0.239 0.000 1.364 162 H HN 0.423 nan 8.280 nan 0.000 0.490 163 W N 0.363 121.750 121.300 0.144 0.000 2.381 163 W HA -0.117 4.543 4.660 0.001 0.000 0.301 163 W C 2.841 179.383 176.519 0.038 0.000 1.205 163 W CA 1.028 58.419 57.345 0.076 0.000 1.285 163 W CB -0.343 29.151 29.460 0.058 0.000 1.133 163 W HN 0.185 nan 8.180 nan 0.000 0.521 164 A N 0.515 123.474 122.820 0.232 0.000 1.908 164 A HA -0.164 4.156 4.320 0.001 0.000 0.218 164 A C 2.042 179.663 177.584 0.062 0.000 1.181 164 A CA 2.535 54.643 52.037 0.119 0.000 0.627 164 A CB -1.339 17.698 19.000 0.061 0.000 0.818 164 A HN 0.222 nan 8.150 nan 0.000 0.445 165 A N -0.185 122.648 122.820 0.020 0.000 1.877 165 A HA 0.138 4.458 4.320 0.001 0.000 0.216 165 A C 2.539 180.115 177.584 -0.014 0.000 1.186 165 A CA 2.247 54.270 52.037 -0.023 0.000 0.620 165 A CB -1.112 17.849 19.000 -0.064 0.000 0.822 165 A HN 1.128 nan 8.150 nan 0.000 0.443 166 A N -0.213 122.604 122.820 -0.005 0.000 1.908 166 A HA -0.037 4.283 4.320 0.001 0.000 0.218 166 A C 2.123 179.745 177.584 0.062 0.000 1.181 166 A CA 2.233 54.268 52.037 -0.004 0.000 0.627 166 A CB -1.073 17.878 19.000 -0.081 0.000 0.818 166 A HN 1.244 nan 8.150 nan 0.000 0.445 167 V N -3.878 116.110 119.914 0.124 0.000 3.649 167 V HA 0.219 4.339 4.120 0.001 0.000 0.275 167 V C 0.623 176.749 176.094 0.054 0.000 1.281 167 V CA 0.807 63.171 62.300 0.108 0.000 1.143 167 V CB -1.191 30.721 31.823 0.148 0.000 0.892 167 V HN 0.583 nan 8.190 nan 0.000 0.441 168 N N 1.855 120.574 118.700 0.033 0.000 2.754 168 N HA -0.233 4.507 4.740 0.001 0.000 0.248 168 N C -0.181 175.341 175.510 0.021 0.000 1.093 168 N CA 0.993 54.051 53.050 0.014 0.000 0.699 168 N CB -2.147 36.344 38.487 0.007 0.000 1.016 168 N HN 0.788 nan 8.380 nan 0.000 0.552 169 N N 0.387 119.106 118.700 0.031 0.000 2.739 169 N HA 0.135 4.876 4.740 0.001 0.000 0.266 169 N C 1.539 177.055 175.510 0.011 0.000 1.168 169 N CA 0.353 53.417 53.050 0.024 0.000 1.055 169 N CB 0.168 38.677 38.487 0.035 0.000 1.393 169 N HN 0.266 nan 8.380 nan 0.000 0.514 170 V N 0.331 120.249 119.914 0.007 0.000 2.343 170 V HA -0.140 3.981 4.120 0.001 0.000 0.247 170 V C 1.413 177.506 176.094 -0.003 0.000 1.051 170 V CA 1.521 63.821 62.300 -0.000 0.000 1.036 170 V CB -0.336 31.493 31.823 0.009 0.000 0.654 170 V HN 0.268 nan 8.190 nan 0.000 0.451 171 D N 1.427 121.828 120.400 0.001 0.000 2.117 171 D HA -0.082 4.559 4.640 0.001 0.000 0.197 171 D C 2.328 178.625 176.300 -0.004 0.000 0.987 171 D CA 2.033 56.033 54.000 0.000 0.000 0.829 171 D CB -0.441 40.358 40.800 -0.001 0.000 0.961 171 D HN 0.608 nan 8.370 nan 0.000 0.460 172 A N 1.098 123.916 122.820 -0.003 0.000 1.902 172 A HA -0.038 4.282 4.320 0.001 0.000 0.217 172 A C 2.337 179.914 177.584 -0.011 0.000 1.181 172 A CA 2.214 54.251 52.037 -0.001 0.000 0.623 172 A CB -0.767 18.239 19.000 0.011 0.000 0.818 172 A HN 0.230 nan 8.150 nan 0.000 0.443 173 A N -0.464 122.343 122.820 -0.022 0.000 1.908 173 A HA -0.061 4.259 4.320 0.001 0.000 0.218 173 A C 2.245 179.772 177.584 -0.094 0.000 1.181 173 A CA 1.956 53.957 52.037 -0.060 0.000 0.627 173 A CB -1.048 17.910 19.000 -0.070 0.000 0.818 173 A HN 0.417 nan 8.150 nan 0.000 0.445 174 V N -0.451 119.426 119.914 -0.061 0.000 2.287 174 V HA -0.246 3.874 4.120 0.001 0.000 0.248 174 V C 2.577 178.656 176.094 -0.026 0.000 1.053 174 V CA 2.089 64.363 62.300 -0.043 0.000 1.027 174 V CB -0.796 31.035 31.823 0.013 0.000 0.646 174 V HN 0.385 nan 8.190 nan 0.000 0.447 175 V N -0.404 119.502 119.914 -0.013 0.000 2.358 175 V HA -0.234 3.887 4.120 0.001 0.000 0.246 175 V C 2.301 178.392 176.094 -0.005 0.000 1.047 175 V CA 1.840 64.140 62.300 0.000 0.000 1.035 175 V CB -0.521 31.304 31.823 0.003 0.000 0.658 175 V HN 0.429 nan 8.190 nan 0.000 0.452 176 L N -0.771 120.441 121.223 -0.019 0.000 2.012 176 L HA -0.216 4.124 4.340 0.001 0.000 0.210 176 L C 2.411 179.261 176.870 -0.033 0.000 1.073 176 L CA 1.649 56.479 54.840 -0.017 0.000 0.748 176 L CB -0.533 41.516 42.059 -0.017 0.000 0.891 176 L HN 0.283 nan 8.230 nan 0.000 0.431 177 L N -0.342 120.826 121.223 -0.092 0.000 2.083 177 L HA -0.228 4.113 4.340 0.001 0.000 0.209 177 L C 2.634 179.503 176.870 -0.001 0.000 1.083 177 L CA 1.255 56.019 54.840 -0.127 0.000 0.752 177 L CB -0.438 41.341 42.059 -0.467 0.000 0.899 177 L HN 0.234 nan 8.230 nan 0.000 0.433 178 K N 0.060 120.477 120.400 0.028 0.000 2.280 178 K HA -0.118 4.203 4.320 0.001 0.000 0.202 178 K C 0.901 177.531 176.600 0.051 0.000 1.047 178 K CA 0.992 57.321 56.287 0.070 0.000 0.942 178 K CB 0.122 32.661 32.500 0.064 0.000 0.739 178 K HN 0.347 nan 8.250 nan 0.000 0.457 179 N N -0.206 118.515 118.700 0.035 0.000 2.321 179 N HA 0.069 4.809 4.740 0.001 0.000 0.242 179 N C -0.065 175.468 175.510 0.038 0.000 1.141 179 N CA 0.681 53.753 53.050 0.038 0.000 0.864 179 N CB 1.463 39.969 38.487 0.033 0.000 1.100 179 N HN 0.382 nan 8.380 nan 0.000 0.510 180 G N 0.573 109.396 108.800 0.037 0.000 2.141 180 G HA2 -0.270 3.691 3.960 0.001 0.000 0.242 180 G HA3 -0.270 3.691 3.960 0.001 0.000 0.242 180 G C 0.296 175.214 174.900 0.028 0.000 0.982 180 G CA 0.029 45.151 45.100 0.037 0.000 0.662 180 G HN 0.540 nan 8.290 nan 0.000 0.527 181 A N -0.005 122.825 122.820 0.016 0.000 2.511 181 A HA 0.480 4.800 4.320 0.001 0.000 0.242 181 A C 0.744 178.329 177.584 0.002 0.000 1.069 181 A CA 0.528 52.569 52.037 0.008 0.000 0.763 181 A CB 0.219 19.212 19.000 -0.012 0.000 1.001 181 A HN 0.877 nan 8.150 nan 0.000 0.498 182 N N 1.578 120.284 118.700 0.010 0.000 2.406 182 N HA -0.029 4.711 4.740 0.001 0.000 0.274 182 N C 1.298 176.793 175.510 -0.024 0.000 1.249 182 N CA 0.300 53.354 53.050 0.007 0.000 0.951 182 N CB 0.529 39.030 38.487 0.023 0.000 1.241 182 N HN 0.697 nan 8.380 nan 0.000 0.485 183 K N 1.859 122.246 120.400 -0.021 0.000 2.283 183 K HA -0.064 4.256 4.320 0.001 0.000 0.202 183 K C -0.360 176.207 176.600 -0.056 0.000 1.048 183 K CA 1.041 57.298 56.287 -0.049 0.000 0.948 183 K CB 0.315 32.811 32.500 -0.007 0.000 0.742 183 K HN 0.281 nan 8.250 nan 0.000 0.458 184 D N 0.853 121.241 120.400 -0.020 0.000 2.368 184 D HA 0.078 4.718 4.640 0.001 0.000 0.218 184 D C 0.140 176.440 176.300 0.000 0.000 1.112 184 D CA -0.054 53.941 54.000 -0.008 0.000 0.834 184 D CB 0.150 40.961 40.800 0.019 0.000 0.953 184 D HN 0.260 nan 8.370 nan 0.000 0.505 185 M N 1.166 120.761 119.600 -0.009 0.000 2.251 185 M HA -0.042 4.439 4.480 0.001 0.000 0.343 185 M C -0.229 176.162 176.300 0.152 0.000 1.245 185 M CA 0.612 55.955 55.300 0.071 0.000 1.061 185 M CB 0.483 33.158 32.600 0.125 0.000 1.723 185 M HN -0.165 nan 8.290 nan 0.000 0.449 186 Q N 3.313 123.191 119.800 0.131 0.000 2.256 186 Q HA 0.254 4.595 4.340 0.001 0.000 0.257 186 Q C -0.375 175.652 176.000 0.045 0.000 0.936 186 Q CA -0.941 54.933 55.803 0.118 0.000 0.903 186 Q CB 1.296 30.052 28.738 0.031 0.000 1.263 186 Q HN 0.759 nan 8.270 nan 0.000 0.440 187 N N 0.766 119.424 118.700 -0.069 0.000 2.443 187 N HA 0.017 4.757 4.740 0.001 0.000 0.294 187 N C 0.110 175.531 175.510 -0.149 0.000 1.289 187 N CA -0.231 52.676 53.050 -0.238 0.000 0.966 187 N CB 0.164 38.368 38.487 -0.472 0.000 1.122 187 N HN 0.498 nan 8.380 nan 0.000 0.569 188 N N -1.260 117.346 118.700 -0.157 0.000 2.381 188 N HA -0.014 4.726 4.740 0.001 0.000 0.182 188 N C 0.726 176.131 175.510 -0.174 0.000 1.025 188 N CA 0.433 53.404 53.050 -0.132 0.000 0.888 188 N CB 0.024 38.444 38.487 -0.113 0.000 0.965 188 N HN 0.350 nan 8.380 nan 0.000 0.438 189 R N 1.070 121.439 120.500 -0.218 0.000 2.356 189 R HA 0.100 4.440 4.340 0.001 0.000 0.234 189 R C -0.272 175.934 176.300 -0.158 0.000 0.929 189 R CA 0.154 56.072 56.100 -0.302 0.000 1.084 189 R CB 0.170 30.277 30.300 -0.321 0.000 1.105 189 R HN 0.214 nan 8.270 nan 0.000 0.515 190 E N -0.186 119.937 120.200 -0.129 0.000 3.413 190 E HA -0.209 4.141 4.350 0.001 0.000 0.300 190 E C -0.994 175.511 176.600 -0.159 0.000 0.891 190 E CA 0.700 57.040 56.400 -0.099 0.000 1.050 190 E CB -1.021 28.645 29.700 -0.057 0.000 1.534 190 E HN 0.501 nan 8.360 nan 0.000 0.436 191 E N 1.338 121.427 120.200 -0.186 0.000 2.259 191 E HA 0.252 4.602 4.350 0.001 0.000 0.281 191 E C 0.480 177.147 176.600 0.112 0.000 1.027 191 E CA 0.140 56.420 56.400 -0.200 0.000 0.838 191 E CB 1.020 30.621 29.700 -0.165 0.000 1.066 191 E HN 0.202 nan 8.360 nan 0.000 0.401 192 T N -0.231 114.407 114.554 0.140 0.000 2.881 192 T HA 0.198 4.548 4.350 0.001 0.000 0.278 192 T C -1.972 172.742 174.700 0.023 0.000 0.982 192 T CA -1.972 60.186 62.100 0.097 0.000 0.989 192 T CB 1.224 70.122 68.868 0.050 0.000 1.058 192 T HN 0.075 nan 8.240 nan 0.000 0.529 193 P HA -0.067 nan 4.420 nan 0.000 0.216 193 P C 1.664 178.920 177.300 -0.074 0.000 1.150 193 P CA 0.354 63.306 63.100 -0.246 0.000 0.837 193 P CB -0.050 31.445 31.700 -0.342 0.000 0.786 194 L N -1.536 119.660 121.223 -0.046 0.000 2.046 194 L HA -0.125 4.216 4.340 0.001 0.000 0.208 194 L C 2.200 179.071 176.870 0.001 0.000 1.077 194 L CA 1.685 56.507 54.840 -0.031 0.000 0.747 194 L CB -1.420 40.626 42.059 -0.022 0.000 0.896 194 L HN -0.137 nan 8.230 nan 0.000 0.432 195 F N -0.302 119.621 119.950 -0.044 0.000 2.095 195 F HA -0.262 4.268 4.527 0.004 0.000 0.298 195 F C 2.075 177.859 175.800 -0.026 0.000 1.104 195 F CA 2.024 60.011 58.000 -0.021 0.000 1.232 195 F CB -0.287 38.714 39.000 0.003 0.000 0.987 195 F HN 0.055 nan 8.300 nan 0.000 0.475 196 L N -0.281 121.053 121.223 0.185 0.000 2.056 196 L HA -0.180 4.160 4.340 0.001 0.000 0.207 196 L C 2.821 179.647 176.870 -0.074 0.000 1.078 196 L CA 1.066 55.941 54.840 0.059 0.000 0.749 196 L CB -1.367 40.715 42.059 0.039 0.000 0.901 196 L HN 0.232 nan 8.230 nan 0.000 0.433 197 A N 0.365 123.133 122.820 -0.086 0.000 1.917 197 A HA -0.246 4.075 4.320 0.001 0.000 0.219 197 A C 2.541 180.018 177.584 -0.179 0.000 1.182 197 A CA 2.090 54.054 52.037 -0.121 0.000 0.633 197 A CB -0.747 18.185 19.000 -0.114 0.000 0.819 197 A HN 0.424 nan 8.150 nan 0.000 0.448 198 A N -0.698 121.998 122.820 -0.206 0.000 1.898 198 A HA -0.126 4.194 4.320 0.001 0.000 0.216 198 A C 2.253 179.711 177.584 -0.210 0.000 1.181 198 A CA 1.648 53.548 52.037 -0.227 0.000 0.620 198 A CB -0.483 18.352 19.000 -0.274 0.000 0.819 198 A HN 0.556 nan 8.150 nan 0.000 0.442 199 R N -0.420 119.908 120.500 -0.286 0.000 2.081 199 R HA -0.130 4.210 4.340 0.001 0.000 0.235 199 R C 1.286 177.588 176.300 0.002 0.000 1.131 199 R CA 1.653 57.663 56.100 -0.150 0.000 0.960 199 R CB -0.085 30.119 30.300 -0.159 0.000 0.856 199 R HN 0.405 nan 8.270 nan 0.000 0.436 200 E N -0.997 119.130 120.200 -0.121 0.000 2.474 200 E HA 0.077 4.427 4.350 0.001 0.000 0.194 200 E C 0.778 177.108 176.600 -0.449 0.000 1.041 200 E CA 0.766 57.084 56.400 -0.137 0.000 0.874 200 E CB 0.768 30.425 29.700 -0.072 0.000 0.914 200 E HN 0.592 nan 8.360 nan 0.000 0.498 201 G N 1.713 110.025 108.800 -0.814 0.000 2.182 201 G HA2 -0.255 3.705 3.960 0.001 0.000 0.248 201 G HA3 -0.255 3.705 3.960 0.001 0.000 0.248 201 G C 0.146 174.862 174.900 -0.305 0.000 1.042 201 G CA 0.439 44.994 45.100 -0.909 0.000 0.775 201 G HN 0.145 nan 8.290 nan 0.000 0.501 202 S N 0.170 115.748 115.700 -0.203 0.000 3.869 202 S HA 0.320 4.791 4.470 0.001 0.000 0.241 202 S C 1.019 175.598 174.600 -0.035 0.000 1.363 202 S CA -0.128 58.021 58.200 -0.085 0.000 0.894 202 S CB 0.147 63.302 63.200 -0.075 0.000 1.519 202 S HN 0.495 nan 8.310 nan 0.000 0.470 203 Y N 3.115 123.352 120.300 -0.106 0.000 2.145 203 Y HA -0.200 4.351 4.550 0.002 0.000 0.286 203 Y C 1.857 177.723 175.900 -0.057 0.000 1.145 203 Y CA 1.888 59.941 58.100 -0.078 0.000 1.148 203 Y CB -0.007 38.417 38.460 -0.059 0.000 0.981 203 Y HN 0.410 nan 8.280 nan 0.000 0.507 204 E N -0.825 119.491 120.200 0.193 0.000 2.106 204 E HA -0.138 4.213 4.350 0.001 0.000 0.192 204 E C 2.186 178.782 176.600 -0.007 0.000 0.984 204 E CA 1.976 58.450 56.400 0.124 0.000 0.806 204 E CB -0.423 29.339 29.700 0.103 0.000 0.750 204 E HN 0.409 nan 8.360 nan 0.000 0.458 205 T N 0.235 114.771 114.554 -0.029 0.000 2.857 205 T HA -0.043 4.308 4.350 0.001 0.000 0.266 205 T C 1.948 176.586 174.700 -0.103 0.000 1.048 205 T CA 0.993 63.059 62.100 -0.057 0.000 1.139 205 T CB -0.301 68.540 68.868 -0.044 0.000 0.874 205 T HN 0.264 nan 8.240 nan 0.000 0.455 206 A N 1.998 124.729 122.820 -0.148 0.000 1.917 206 A HA -0.202 4.118 4.320 0.001 0.000 0.219 206 A C 2.177 179.627 177.584 -0.223 0.000 1.182 206 A CA 2.257 54.176 52.037 -0.198 0.000 0.633 206 A CB -0.553 18.292 19.000 -0.258 0.000 0.819 206 A HN 0.406 nan 8.150 nan 0.000 0.448 207 K N -0.231 120.003 120.400 -0.277 0.000 2.026 207 K HA -0.063 4.257 4.320 0.001 0.000 0.208 207 K C 1.694 178.224 176.600 -0.117 0.000 1.048 207 K CA 1.859 58.007 56.287 -0.232 0.000 0.929 207 K CB -0.780 31.595 32.500 -0.208 0.000 0.713 207 K HN 0.156 nan 8.250 nan 0.000 0.439 208 V N 1.173 121.048 119.914 -0.064 0.000 2.287 208 V HA -0.263 3.857 4.120 0.001 0.000 0.248 208 V C 2.356 178.475 176.094 0.043 0.000 1.053 208 V CA 1.995 64.303 62.300 0.013 0.000 1.027 208 V CB -0.425 31.396 31.823 -0.003 0.000 0.646 208 V HN 0.310 nan 8.190 nan 0.000 0.447 209 L N -0.962 120.232 121.223 -0.049 0.000 2.046 209 L HA -0.204 4.136 4.340 0.001 0.000 0.208 209 L C 2.372 179.218 176.870 -0.041 0.000 1.077 209 L CA 1.553 56.363 54.840 -0.050 0.000 0.747 209 L CB -0.476 41.533 42.059 -0.084 0.000 0.896 209 L HN 0.301 nan 8.230 nan 0.000 0.432 210 L N -0.716 120.443 121.223 -0.106 0.000 2.083 210 L HA -0.221 4.120 4.340 0.001 0.000 0.209 210 L C 2.058 178.734 176.870 -0.324 0.000 1.083 210 L CA 0.981 55.717 54.840 -0.173 0.000 0.752 210 L CB -0.600 41.352 42.059 -0.179 0.000 0.899 210 L HN 0.252 nan 8.230 nan 0.000 0.433 211 D N -1.001 119.242 120.400 -0.262 0.000 2.264 211 D HA -0.149 4.491 4.640 0.001 0.000 0.208 211 D C 1.661 177.708 176.300 -0.422 0.000 0.966 211 D CA 1.130 54.906 54.000 -0.373 0.000 0.864 211 D CB -0.131 40.561 40.800 -0.181 0.000 0.933 211 D HN 0.379 nan 8.370 nan 0.000 0.499 212 H N -1.149 117.798 119.070 -0.206 0.000 2.533 212 H HA 0.151 4.707 4.556 0.000 0.000 0.271 212 H C -0.102 175.303 175.328 0.129 0.000 1.000 212 H CA -0.116 55.925 56.048 -0.012 0.000 1.149 212 H CB -0.512 29.257 29.762 0.011 0.000 1.375 212 H HN -0.051 nan 8.280 nan 0.000 0.582 213 F N -1.466 118.512 119.950 0.046 0.000 3.074 213 F HA -0.271 4.256 4.527 -0.000 0.000 0.289 213 F C 1.013 176.830 175.800 0.029 0.000 0.863 213 F CA 0.043 58.056 58.000 0.022 0.000 1.121 213 F CB -2.140 36.864 39.000 0.006 0.000 1.169 213 F HN 0.240 nan 8.300 nan 0.000 0.570 214 A N 0.606 123.494 122.820 0.113 0.000 2.561 214 A HA 0.213 4.534 4.320 0.001 0.000 0.234 214 A C 0.776 178.398 177.584 0.064 0.000 1.055 214 A CA 0.188 52.266 52.037 0.068 0.000 0.756 214 A CB 0.136 19.144 19.000 0.013 0.000 0.986 214 A HN 0.384 nan 8.150 nan 0.000 0.505 215 N N 1.083 119.818 118.700 0.059 0.000 2.405 215 N HA 0.017 4.757 4.740 0.001 0.000 0.260 215 N C 1.233 176.770 175.510 0.045 0.000 1.152 215 N CA -0.120 52.964 53.050 0.057 0.000 0.948 215 N CB 0.511 39.029 38.487 0.050 0.000 1.111 215 N HN 0.670 nan 8.380 nan 0.000 0.485 216 R N 1.986 122.511 120.500 0.041 0.000 2.313 216 R HA 0.103 4.444 4.340 0.001 0.000 0.199 216 R C -0.590 175.739 176.300 0.048 0.000 0.958 216 R CA 0.467 56.588 56.100 0.035 0.000 1.047 216 R CB 0.252 30.561 30.300 0.014 0.000 0.955 216 R HN 0.273 nan 8.270 nan 0.000 0.481 217 D N 1.088 121.517 120.400 0.047 0.000 2.349 217 D HA 0.154 4.794 4.640 0.001 0.000 0.214 217 D C 0.389 176.719 176.300 0.049 0.000 1.063 217 D CA 0.128 54.155 54.000 0.045 0.000 0.847 217 D CB 0.352 41.174 40.800 0.036 0.000 0.933 217 D HN 0.256 nan 8.370 nan 0.000 0.513 218 I N 2.232 122.835 120.570 0.054 0.000 2.436 218 I HA 0.012 4.182 4.170 0.001 0.000 0.289 218 I C 1.014 177.166 176.117 0.059 0.000 1.083 218 I CA -0.025 61.302 61.300 0.045 0.000 1.372 218 I CB 0.646 38.669 38.000 0.038 0.000 1.408 218 I HN -0.143 nan 8.210 nan 0.000 0.516 219 T N 1.417 115.988 114.554 0.028 0.000 2.927 219 T HA 0.332 4.683 4.350 0.001 0.000 0.281 219 T C -0.105 174.530 174.700 -0.109 0.000 0.998 219 T CA -1.055 61.053 62.100 0.013 0.000 1.019 219 T CB 1.693 70.569 68.868 0.013 0.000 1.061 219 T HN 0.576 nan 8.240 nan 0.000 0.518 220 D N -0.385 119.857 120.400 -0.263 0.000 2.398 220 D HA 0.033 4.674 4.640 0.001 0.000 0.264 220 D C 1.255 177.461 176.300 -0.157 0.000 1.263 220 D CA -0.183 53.589 54.000 -0.380 0.000 1.037 220 D CB -0.228 40.090 40.800 -0.803 0.000 1.101 220 D HN 0.935 nan 8.370 nan 0.000 0.551 221 H N -2.387 116.564 119.070 -0.197 0.000 2.518 221 H HA 0.015 4.571 4.556 -0.001 0.000 0.289 221 H C 0.997 176.283 175.328 -0.071 0.000 1.051 221 H CA 0.892 56.874 56.048 -0.110 0.000 1.280 221 H CB -0.111 29.592 29.762 -0.097 0.000 1.380 221 H HN 0.069 nan 8.280 nan 0.000 0.566 222 M N 1.150 120.450 119.600 -0.499 0.000 2.475 222 M HA 0.106 4.587 4.480 0.001 0.000 0.283 222 M C -0.148 176.063 176.300 -0.148 0.000 1.165 222 M CA -0.021 55.078 55.300 -0.336 0.000 0.976 222 M CB 0.178 32.550 32.600 -0.380 0.000 1.428 222 M HN 0.283 nan 8.290 nan 0.000 0.495 223 D N 1.009 121.344 120.400 -0.108 0.000 2.945 223 D HA -0.180 4.461 4.640 0.001 0.000 0.225 223 D C 0.022 176.323 176.300 0.001 0.000 1.158 223 D CA 0.644 54.620 54.000 -0.041 0.000 0.805 223 D CB -1.061 39.721 40.800 -0.028 0.000 1.098 223 D HN 0.437 nan 8.370 nan 0.000 0.426 224 R N 0.105 120.621 120.500 0.026 0.000 2.297 224 R HA 0.557 4.897 4.340 0.001 0.000 0.308 224 R C 0.794 177.242 176.300 0.247 0.000 1.029 224 R CA -0.650 55.535 56.100 0.141 0.000 0.929 224 R CB 1.251 31.691 30.300 0.234 0.000 1.046 224 R HN 0.043 nan 8.270 nan 0.000 0.461 225 L N 4.628 125.960 121.223 0.181 0.000 2.453 225 L HA 0.145 4.486 4.340 0.001 0.000 0.261 225 L C -1.283 175.697 176.870 0.184 0.000 1.179 225 L CA -1.691 53.258 54.840 0.181 0.000 0.813 225 L CB 0.538 42.649 42.059 0.086 0.000 1.110 225 L HN 0.348 nan 8.230 nan 0.000 0.466 226 P HA -0.216 nan 4.420 nan 0.000 0.216 226 P C 1.431 178.653 177.300 -0.130 0.000 1.154 226 P CA 1.352 64.385 63.100 -0.110 0.000 0.865 226 P CB 0.005 31.682 31.700 -0.038 0.000 0.789 227 R N -0.283 120.193 120.500 -0.040 0.000 2.096 227 R HA -0.146 4.194 4.340 0.001 0.000 0.235 227 R C 1.603 177.885 176.300 -0.030 0.000 1.127 227 R CA 1.748 57.830 56.100 -0.030 0.000 0.968 227 R CB -0.606 29.692 30.300 -0.003 0.000 0.861 227 R HN 0.138 nan 8.270 nan 0.000 0.440 228 D N 0.553 120.947 120.400 -0.011 0.000 2.084 228 D HA -0.171 4.469 4.640 0.001 0.000 0.196 228 D C 1.815 178.094 176.300 -0.035 0.000 0.985 228 D CA 0.970 54.971 54.000 0.001 0.000 0.826 228 D CB -0.233 40.594 40.800 0.046 0.000 0.978 228 D HN 0.191 nan 8.370 nan 0.000 0.456 229 I N 1.168 121.678 120.570 -0.099 0.000 2.286 229 I HA -0.190 3.981 4.170 0.001 0.000 0.248 229 I C 2.123 178.146 176.117 -0.155 0.000 1.115 229 I CA 0.879 62.072 61.300 -0.178 0.000 1.392 229 I CB -0.351 37.339 38.000 -0.516 0.000 1.065 229 I HN -0.084 nan 8.210 nan 0.000 0.418 230 A N -0.480 122.254 122.820 -0.143 0.000 1.883 230 A HA -0.302 4.018 4.320 0.001 0.000 0.217 230 A C 2.290 179.817 177.584 -0.095 0.000 1.186 230 A CA 2.050 54.057 52.037 -0.050 0.000 0.624 230 A CB -0.847 18.131 19.000 -0.036 0.000 0.822 230 A HN 0.536 nan 8.150 nan 0.000 0.444 231 Q N 0.045 119.805 119.800 -0.067 0.000 2.050 231 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 231 Q C 1.859 177.812 176.000 -0.079 0.000 0.980 231 Q CA 2.275 58.050 55.803 -0.045 0.000 0.840 231 Q CB -0.376 28.364 28.738 0.004 0.000 0.898 231 Q HN 0.755 nan 8.270 nan 0.000 0.424 232 E N -0.438 119.718 120.200 -0.073 0.000 2.118 232 E HA -0.172 4.178 4.350 0.001 0.000 0.195 232 E C 1.618 178.142 176.600 -0.127 0.000 0.992 232 E CA 1.041 57.399 56.400 -0.069 0.000 0.804 232 E CB -0.021 29.654 29.700 -0.040 0.000 0.741 232 E HN 0.279 nan 8.360 nan 0.000 0.458 233 R N -0.403 119.972 120.500 -0.210 0.000 2.359 233 R HA 0.237 4.577 4.340 0.001 0.000 0.231 233 R C 0.304 176.221 176.300 -0.638 0.000 0.913 233 R CA -0.039 55.842 56.100 -0.365 0.000 1.075 233 R CB 0.200 30.304 30.300 -0.327 0.000 1.087 233 R HN 0.101 nan 8.270 nan 0.000 0.515 234 M N 0.691 119.990 119.600 -0.501 0.000 2.653 234 M HA -0.187 4.294 4.480 0.001 0.000 0.203 234 M C -0.848 174.927 176.300 -0.874 0.000 0.502 234 M CA 0.756 55.640 55.300 -0.694 0.000 0.601 234 M CB -1.284 31.085 32.600 -0.386 0.000 2.228 234 M HN 0.260 nan 8.290 nan 0.000 0.711 235 H N 0.139 118.960 119.070 -0.415 0.000 2.745 235 H HA 0.246 4.802 4.556 0.000 0.000 0.235 235 H C 1.223 176.433 175.328 -0.197 0.000 1.815 235 H CA -0.177 55.721 56.048 -0.250 0.000 1.321 235 H CB -0.054 29.629 29.762 -0.132 0.000 1.716 235 H HN 0.358 nan 8.280 nan 0.000 0.546 236 H N 0.528 119.653 119.070 0.092 0.000 2.421 236 H HA -0.102 4.455 4.556 0.001 0.000 0.298 236 H C 0.937 176.315 175.328 0.083 0.000 1.087 236 H CA 0.799 56.883 56.048 0.060 0.000 1.330 236 H CB 0.326 30.106 29.762 0.030 0.000 1.388 236 H HN 0.451 nan 8.280 nan 0.000 0.526 237 D N 0.615 121.135 120.400 0.200 0.000 2.144 237 D HA -0.079 4.561 4.640 0.001 0.000 0.199 237 D C 2.372 178.850 176.300 0.296 0.000 0.984 237 D CA 0.480 54.604 54.000 0.206 0.000 0.834 237 D CB -0.203 40.671 40.800 0.122 0.000 0.955 237 D HN 0.358 nan 8.370 nan 0.000 0.465 238 I N 0.183 120.887 120.570 0.224 0.000 2.353 238 I HA -0.190 3.981 4.170 0.001 0.000 0.248 238 I C 2.270 178.411 176.117 0.040 0.000 1.119 238 I CA 0.441 61.793 61.300 0.087 0.000 1.417 238 I CB -0.081 37.926 38.000 0.012 0.000 1.078 238 I HN -0.101 nan 8.210 nan 0.000 0.421 239 V N 0.909 120.863 119.914 0.067 0.000 2.287 239 V HA -0.314 3.807 4.120 0.001 0.000 0.248 239 V C 2.641 178.769 176.094 0.056 0.000 1.053 239 V CA 1.982 64.314 62.300 0.052 0.000 1.027 239 V CB -0.799 31.073 31.823 0.082 0.000 0.646 239 V HN 0.407 nan 8.190 nan 0.000 0.447 240 R N -0.420 120.134 120.500 0.089 0.000 2.083 240 R HA -0.219 4.122 4.340 0.001 0.000 0.237 240 R C 2.311 178.650 176.300 0.064 0.000 1.137 240 R CA 2.118 58.267 56.100 0.081 0.000 0.951 240 R CB -0.461 29.903 30.300 0.107 0.000 0.851 240 R HN 0.448 nan 8.270 nan 0.000 0.434 241 L N 1.040 122.308 121.223 0.074 0.000 2.012 241 L HA -0.163 4.178 4.340 0.001 0.000 0.210 241 L C 2.004 178.848 176.870 -0.043 0.000 1.073 241 L CA 1.735 56.574 54.840 -0.002 0.000 0.748 241 L CB -0.436 41.530 42.059 -0.154 0.000 0.891 241 L HN 0.252 nan 8.230 nan 0.000 0.431 242 L N -0.581 120.616 121.223 -0.043 0.000 2.191 242 L HA -0.192 4.148 4.340 0.001 0.000 0.212 242 L C 1.889 178.750 176.870 -0.015 0.000 1.103 242 L CA 1.059 55.875 54.840 -0.040 0.000 0.769 242 L CB -0.701 41.337 42.059 -0.035 0.000 0.908 242 L HN 0.305 nan 8.230 nan 0.000 0.438 243 D N -0.443 119.958 120.400 0.002 0.000 2.317 243 D HA 0.042 4.683 4.640 0.001 0.000 0.211 243 D C 1.307 177.612 176.300 0.009 0.000 0.966 243 D CA 0.288 54.293 54.000 0.010 0.000 0.876 243 D CB 0.128 40.939 40.800 0.019 0.000 0.927 243 D HN 0.142 nan 8.370 nan 0.000 0.519 244 L N 0.000 121.226 121.223 0.006 0.000 2.949 244 L HA 0.000 4.340 4.340 0.001 0.000 0.249 244 L CA 0.000 54.843 54.840 0.005 0.000 0.813 244 L CB 0.000 42.060 42.059 0.002 0.000 0.961 244 L HN 0.000 nan 8.230 nan 0.000 0.502