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 1wpl_1_E DATA FIRST_RESID 48 DATA SEQUENCE RPRSEEDNEL NLPNLAAAYS SILRSLGEDP QRQGLLKTPW RAATAMQFFT DATA SEQUENCE KGYQETISDV LNDAIFDEDH DEMVIVKDID MFSMCEHHLV PFVGRVHIGY DATA SEQUENCE LPNKQVLGLS KLARIVEIYS RRLQVQERLT KQIAVAITEA LQPAGVGVVI DATA SEQUENCE EATHMCMVMR GVQKMNSKTV TSTMLGVFRE DPKTREEFLT LIRS 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 48 R HA 0.000 nan 4.340 nan 0.000 0.208 48 R C 0.000 176.305 176.300 0.009 0.000 0.893 48 R CA 0.000 56.103 56.100 0.005 0.000 0.921 48 R CB 0.000 30.301 30.300 0.002 0.000 0.687 49 P HA 0.375 nan 4.420 nan 0.000 0.272 49 P C -0.537 176.778 177.300 0.024 0.000 1.230 49 P CA -0.658 62.458 63.100 0.026 0.000 0.788 49 P CB 0.743 32.453 31.700 0.017 0.000 0.949 50 R N 0.565 121.091 120.500 0.043 0.000 2.738 50 R HA 0.309 4.674 4.340 0.042 0.000 0.268 50 R C 0.327 176.645 176.300 0.030 0.000 1.062 50 R CA 0.046 56.168 56.100 0.037 0.000 1.158 50 R CB 0.334 30.676 30.300 0.070 0.000 1.046 50 R HN 0.785 nan 8.270 nan 0.000 0.493 51 S N 0.682 116.397 115.700 0.025 0.000 2.671 51 S HA 0.248 4.743 4.470 0.042 0.000 0.299 51 S C 0.344 174.960 174.600 0.026 0.000 1.116 51 S CA -1.001 57.212 58.200 0.021 0.000 0.912 51 S CB 1.782 64.992 63.200 0.016 0.000 1.130 51 S HN 0.611 nan 8.310 nan 0.000 0.501 52 E N 1.154 121.369 120.200 0.025 0.000 2.153 52 E HA -0.126 4.249 4.350 0.042 0.000 0.194 52 E C 1.621 178.240 176.600 0.032 0.000 0.988 52 E CA 1.363 57.782 56.400 0.030 0.000 0.811 52 E CB -0.259 29.457 29.700 0.027 0.000 0.746 52 E HN 0.784 nan 8.360 nan 0.000 0.466 53 E N 0.623 120.838 120.200 0.026 0.000 2.072 53 E HA -0.155 4.221 4.350 0.042 0.000 0.191 53 E C 1.679 178.296 176.600 0.028 0.000 0.985 53 E CA 0.870 57.285 56.400 0.025 0.000 0.801 53 E CB -0.036 29.675 29.700 0.019 0.000 0.750 53 E HN 0.231 nan 8.360 nan 0.000 0.452 54 D N 0.938 121.353 120.400 0.024 0.000 2.123 54 D HA -0.136 4.529 4.640 0.042 0.000 0.196 54 D C 1.656 177.976 176.300 0.032 0.000 0.992 54 D CA 0.842 54.856 54.000 0.023 0.000 0.833 54 D CB -0.294 40.517 40.800 0.018 0.000 0.954 54 D HN 0.108 nan 8.370 nan 0.000 0.455 55 N N 1.055 119.779 118.700 0.041 0.000 2.166 55 N HA -0.120 4.646 4.740 0.042 0.000 0.186 55 N C 1.693 177.241 175.510 0.064 0.000 1.019 55 N CA 0.656 53.738 53.050 0.053 0.000 0.856 55 N CB -0.208 38.315 38.487 0.059 0.000 0.993 55 N HN 0.447 nan 8.380 nan 0.000 0.426 56 E N 0.569 120.805 120.200 0.061 0.000 2.072 56 E HA -0.024 4.351 4.350 0.042 0.000 0.191 56 E C 2.041 178.685 176.600 0.074 0.000 0.985 56 E CA 0.514 56.958 56.400 0.074 0.000 0.801 56 E CB -0.055 29.679 29.700 0.057 0.000 0.750 56 E HN 0.282 nan 8.360 nan 0.000 0.452 57 L N 1.189 122.442 121.223 0.051 0.000 2.046 57 L HA -0.166 4.199 4.340 0.042 0.000 0.208 57 L C 2.028 178.920 176.870 0.037 0.000 1.077 57 L CA 0.838 55.703 54.840 0.042 0.000 0.747 57 L CB -0.421 41.654 42.059 0.027 0.000 0.896 57 L HN 0.149 nan 8.230 nan 0.000 0.432 58 N N -0.067 118.651 118.700 0.031 0.000 2.446 58 N HA -0.079 4.686 4.740 0.042 0.000 0.179 58 N C 1.837 177.349 175.510 0.004 0.000 1.054 58 N CA 0.484 53.541 53.050 0.012 0.000 0.905 58 N CB 0.116 38.608 38.487 0.007 0.000 0.973 58 N HN 0.154 nan 8.380 nan 0.000 0.448 59 L N 2.413 123.660 121.223 0.040 0.000 2.013 59 L HA -0.092 4.273 4.340 0.042 0.000 0.212 59 L C -0.907 175.893 176.870 -0.116 0.000 1.073 59 L CA 2.141 57.000 54.840 0.030 0.000 0.753 59 L CB -1.374 40.793 42.059 0.180 0.000 0.890 59 L HN 0.024 nan 8.230 nan 0.000 0.432 60 P HA -0.110 nan 4.420 nan 0.000 0.215 60 P C 1.022 178.209 177.300 -0.187 0.000 1.153 60 P CA 1.719 64.745 63.100 -0.124 0.000 0.853 60 P CB -0.128 31.622 31.700 0.084 0.000 0.788 61 N N -0.998 117.638 118.700 -0.106 0.000 2.120 61 N HA -0.102 4.663 4.740 0.042 0.000 0.188 61 N C 1.656 177.072 175.510 -0.156 0.000 1.024 61 N CA 0.933 53.918 53.050 -0.108 0.000 0.852 61 N CB -0.975 37.470 38.487 -0.070 0.000 1.003 61 N HN 0.090 nan 8.380 nan 0.000 0.424 62 L N 0.293 121.423 121.223 -0.155 0.000 1.994 62 L HA -0.148 4.217 4.340 0.042 0.000 0.208 62 L C 2.405 179.168 176.870 -0.177 0.000 1.071 62 L CA 1.267 56.014 54.840 -0.154 0.000 0.745 62 L CB -0.601 41.431 42.059 -0.045 0.000 0.892 62 L HN 0.212 nan 8.230 nan 0.000 0.431 63 A N -0.098 122.520 122.820 -0.337 0.000 1.908 63 A HA -0.232 4.113 4.320 0.042 0.000 0.218 63 A C 2.499 179.892 177.584 -0.318 0.000 1.181 63 A CA 1.911 53.632 52.037 -0.528 0.000 0.627 63 A CB -0.773 17.345 19.000 -1.471 0.000 0.818 63 A HN 0.446 nan 8.150 nan 0.000 0.445 64 A N -0.247 122.413 122.820 -0.265 0.000 1.902 64 A HA 0.152 4.497 4.320 0.042 0.000 0.217 64 A C 2.508 180.018 177.584 -0.123 0.000 1.181 64 A CA 2.143 54.091 52.037 -0.149 0.000 0.623 64 A CB -0.995 17.938 19.000 -0.111 0.000 0.818 64 A HN 1.082 nan 8.150 nan 0.000 0.443 65 A N -1.628 121.088 122.820 -0.174 0.000 1.898 65 A HA -0.071 4.274 4.320 0.042 0.000 0.216 65 A C 2.097 179.554 177.584 -0.211 0.000 1.181 65 A CA 1.429 53.338 52.037 -0.213 0.000 0.620 65 A CB -0.775 18.039 19.000 -0.310 0.000 0.819 65 A HN 0.626 nan 8.150 nan 0.000 0.442 66 Y N -0.599 119.644 120.300 -0.094 0.000 2.314 66 Y HA -0.133 4.435 4.550 0.030 0.000 0.293 66 Y C 3.145 179.009 175.900 -0.061 0.000 1.129 66 Y CA 1.174 59.231 58.100 -0.072 0.000 1.201 66 Y CB -0.015 38.391 38.460 -0.091 0.000 0.999 66 Y HN 0.392 nan 8.280 nan 0.000 0.541 67 S N -0.922 114.812 115.700 0.057 0.000 2.368 67 S HA -0.221 4.274 4.470 0.042 0.000 0.224 67 S C 2.362 176.976 174.600 0.023 0.000 1.029 67 S CA 1.418 59.636 58.200 0.030 0.000 0.988 67 S CB -0.566 62.633 63.200 -0.002 0.000 0.838 67 S HN 0.450 nan 8.310 nan 0.000 0.462 68 S N 0.653 116.351 115.700 -0.003 0.000 2.382 68 S HA -0.013 4.482 4.470 0.042 0.000 0.228 68 S C 1.797 176.402 174.600 0.009 0.000 1.027 68 S CA 1.283 59.479 58.200 -0.007 0.000 0.991 68 S CB -0.552 62.629 63.200 -0.032 0.000 0.823 68 S HN 0.609 nan 8.310 nan 0.000 0.469 69 I N 1.267 121.849 120.570 0.020 0.000 2.226 69 I HA -0.186 4.009 4.170 0.042 0.000 0.245 69 I C 2.239 178.390 176.117 0.057 0.000 1.100 69 I CA 1.075 62.403 61.300 0.045 0.000 1.374 69 I CB -0.354 37.702 38.000 0.093 0.000 1.057 69 I HN 0.327 nan 8.210 nan 0.000 0.413 70 L N 0.090 121.352 121.223 0.065 0.000 2.012 70 L HA -0.228 4.137 4.340 0.042 0.000 0.210 70 L C 2.797 179.689 176.870 0.037 0.000 1.073 70 L CA 1.527 56.399 54.840 0.053 0.000 0.748 70 L CB -0.613 41.476 42.059 0.051 0.000 0.891 70 L HN 0.191 nan 8.230 nan 0.000 0.431 71 R N -0.487 120.031 120.500 0.030 0.000 2.075 71 R HA -0.096 4.269 4.340 0.042 0.000 0.232 71 R C 2.360 178.672 176.300 0.021 0.000 1.126 71 R CA 1.560 57.674 56.100 0.023 0.000 0.963 71 R CB -0.340 29.971 30.300 0.018 0.000 0.858 71 R HN 0.264 nan 8.270 nan 0.000 0.435 72 S N 1.017 116.730 115.700 0.020 0.000 2.507 72 S HA -0.010 4.485 4.470 0.042 0.000 0.235 72 S C 1.703 176.317 174.600 0.023 0.000 0.988 72 S CA 0.720 58.931 58.200 0.018 0.000 0.944 72 S CB -0.000 63.208 63.200 0.015 0.000 0.762 72 S HN 0.250 nan 8.310 nan 0.000 0.526 73 L N 0.017 121.256 121.223 0.028 0.000 2.529 73 L HA 0.233 4.598 4.340 0.042 0.000 0.223 73 L C 1.729 178.614 176.870 0.025 0.000 1.113 73 L CA 0.518 55.376 54.840 0.030 0.000 0.861 73 L CB -0.085 41.996 42.059 0.037 0.000 1.012 73 L HN 0.498 nan 8.230 nan 0.000 0.461 74 G N -0.557 108.257 108.800 0.022 0.000 2.163 74 G HA2 -0.171 3.814 3.960 0.042 0.000 0.213 74 G HA3 -0.171 3.814 3.960 0.042 0.000 0.213 74 G C 0.153 175.065 174.900 0.020 0.000 0.991 74 G CA -0.407 44.705 45.100 0.019 0.000 0.653 74 G HN 0.184 nan 8.290 nan 0.000 0.518 75 E N 0.351 120.564 120.200 0.023 0.000 2.280 75 E HA 0.483 4.858 4.350 0.042 0.000 0.261 75 E C -0.721 175.892 176.600 0.022 0.000 1.088 75 E CA -0.451 55.963 56.400 0.022 0.000 0.915 75 E CB 1.251 30.966 29.700 0.026 0.000 1.141 75 E HN 0.213 nan 8.360 nan 0.000 0.433 76 D N 0.880 121.293 120.400 0.022 0.000 2.441 76 D HA 0.250 4.915 4.640 0.042 0.000 0.231 76 D C -2.107 174.209 176.300 0.026 0.000 1.073 76 D CA -2.195 51.818 54.000 0.022 0.000 0.850 76 D CB 1.339 42.150 40.800 0.019 0.000 1.062 76 D HN -0.095 nan 8.370 nan 0.000 0.524 77 P HA -0.126 nan 4.420 nan 0.000 0.226 77 P C 0.912 178.235 177.300 0.040 0.000 1.146 77 P CA 0.841 63.963 63.100 0.038 0.000 0.773 77 P CB 0.313 32.037 31.700 0.041 0.000 0.772 78 Q N -1.385 118.434 119.800 0.033 0.000 2.302 78 Q HA 0.020 4.385 4.340 0.042 0.000 0.202 78 Q C 1.079 177.094 176.000 0.026 0.000 0.936 78 Q CA 0.324 56.146 55.803 0.031 0.000 0.886 78 Q CB -0.450 28.303 28.738 0.026 0.000 0.986 78 Q HN 0.289 nan 8.270 nan 0.000 0.487 79 R N 2.021 122.535 120.500 0.023 0.000 2.538 79 R HA -0.155 4.210 4.340 0.042 0.000 0.273 79 R C 1.126 177.438 176.300 0.019 0.000 0.967 79 R CA 0.318 56.429 56.100 0.019 0.000 1.101 79 R CB 0.596 30.907 30.300 0.018 0.000 0.908 79 R HN 0.103 nan 8.270 nan 0.000 0.411 80 Q N 3.522 123.331 119.800 0.015 0.000 2.028 80 Q HA -0.180 4.185 4.340 0.042 0.000 0.213 80 Q C 1.535 177.543 176.000 0.013 0.000 1.017 80 Q CA 2.746 58.556 55.803 0.012 0.000 0.875 80 Q CB -0.828 27.915 28.738 0.008 0.000 0.962 80 Q HN 0.902 nan 8.270 nan 0.000 0.413 81 G N -1.184 107.623 108.800 0.011 0.000 3.061 81 G HA2 0.072 4.057 3.960 0.042 0.000 0.208 81 G HA3 0.072 4.057 3.960 0.042 0.000 0.208 81 G C 0.646 175.555 174.900 0.014 0.000 1.175 81 G CA 0.232 45.337 45.100 0.010 0.000 0.812 81 G HN 0.321 nan 8.290 nan 0.000 0.523 82 L N -0.448 120.788 121.223 0.022 0.000 2.966 82 L HA 0.468 4.833 4.340 0.042 0.000 0.262 82 L C 2.220 179.117 176.870 0.045 0.000 1.165 82 L CA 0.244 55.101 54.840 0.028 0.000 0.978 82 L CB 0.051 42.126 42.059 0.027 0.000 1.337 82 L HN 0.097 nan 8.230 nan 0.000 0.563 83 L N -0.380 120.871 121.223 0.047 0.000 1.971 83 L HA -0.269 4.096 4.340 0.042 0.000 0.215 83 L C 1.732 178.668 176.870 0.110 0.000 1.072 83 L CA 1.672 56.552 54.840 0.067 0.000 0.758 83 L CB -0.271 41.816 42.059 0.048 0.000 0.889 83 L HN 0.172 nan 8.230 nan 0.000 0.433 84 K N -1.070 119.387 120.400 0.095 0.000 2.487 84 K HA 0.003 4.348 4.320 0.042 0.000 0.192 84 K C 1.746 178.439 176.600 0.154 0.000 1.027 84 K CA 0.294 56.669 56.287 0.146 0.000 1.054 84 K CB 0.123 32.666 32.500 0.071 0.000 0.824 84 K HN 0.242 nan 8.250 nan 0.000 0.510 85 T N 1.335 115.942 114.554 0.088 0.000 2.684 85 T HA -0.102 4.273 4.350 0.042 0.000 0.267 85 T C -1.067 173.633 174.700 0.000 0.000 1.036 85 T CA 1.085 63.201 62.100 0.028 0.000 1.148 85 T CB -0.763 68.107 68.868 0.004 0.000 0.863 85 T HN 0.131 nan 8.240 nan 0.000 0.436 86 P HA -0.102 nan 4.420 nan 0.000 0.216 86 P C 0.587 177.762 177.300 -0.209 0.000 1.150 86 P CA 1.134 64.186 63.100 -0.081 0.000 0.843 86 P CB -0.157 31.474 31.700 -0.115 0.000 0.787 87 W N -0.863 120.438 121.300 0.002 0.000 2.494 87 W HA 0.118 4.795 4.660 0.029 0.000 0.286 87 W C 2.564 179.051 176.519 -0.052 0.000 1.218 87 W CA 0.457 57.798 57.345 -0.006 0.000 1.313 87 W CB -0.695 28.760 29.460 -0.008 0.000 1.105 87 W HN -0.189 nan 8.180 nan 0.000 0.561 88 R N 0.255 120.825 120.500 0.117 0.000 2.075 88 R HA -0.079 4.286 4.340 0.042 0.000 0.232 88 R C 2.338 178.562 176.300 -0.127 0.000 1.126 88 R CA 1.522 57.618 56.100 -0.006 0.000 0.963 88 R CB -0.861 29.427 30.300 -0.020 0.000 0.858 88 R HN 0.142 nan 8.270 nan 0.000 0.435 89 A N 1.269 123.950 122.820 -0.230 0.000 1.902 89 A HA -0.099 4.246 4.320 0.042 0.000 0.217 89 A C 2.367 179.688 177.584 -0.439 0.000 1.181 89 A CA 1.653 53.394 52.037 -0.493 0.000 0.623 89 A CB -0.638 17.810 19.000 -0.920 0.000 0.818 89 A HN 0.391 nan 8.150 nan 0.000 0.443 90 A N -0.925 121.774 122.820 -0.202 0.000 1.858 90 A HA -0.097 4.248 4.320 0.042 0.000 0.216 90 A C 2.316 179.907 177.584 0.012 0.000 1.190 90 A CA 2.348 54.428 52.037 0.072 0.000 0.617 90 A CB -1.395 17.629 19.000 0.041 0.000 0.827 90 A HN 0.423 nan 8.150 nan 0.000 0.443 91 T N 0.389 114.937 114.554 -0.010 0.000 2.759 91 T HA -0.048 4.327 4.350 0.042 0.000 0.269 91 T C 2.177 176.804 174.700 -0.123 0.000 1.042 91 T CA 1.632 63.724 62.100 -0.013 0.000 1.140 91 T CB -0.455 68.419 68.868 0.010 0.000 0.864 91 T HN 0.604 nan 8.240 nan 0.000 0.455 92 A N 1.281 123.949 122.820 -0.252 0.000 1.877 92 A HA -0.056 4.289 4.320 0.042 0.000 0.216 92 A C 2.234 179.348 177.584 -0.784 0.000 1.186 92 A CA 1.794 53.490 52.037 -0.568 0.000 0.620 92 A CB -0.655 18.037 19.000 -0.514 0.000 0.822 92 A HN 0.399 nan 8.150 nan 0.000 0.443 93 M N 0.036 119.444 119.600 -0.320 0.000 2.213 93 M HA -0.150 4.355 4.480 0.042 0.000 0.263 93 M C 2.017 178.337 176.300 0.033 0.000 1.062 93 M CA 1.675 56.961 55.300 -0.023 0.000 1.105 93 M CB -0.640 32.094 32.600 0.222 0.000 1.385 93 M HN 0.528 nan 8.290 nan 0.000 0.417 94 Q N -1.776 118.032 119.800 0.014 0.000 2.172 94 Q HA -0.142 4.223 4.340 0.042 0.000 0.200 94 Q C 1.968 178.003 176.000 0.059 0.000 0.964 94 Q CA 1.484 57.327 55.803 0.066 0.000 0.855 94 Q CB -0.314 28.467 28.738 0.070 0.000 0.918 94 Q HN 0.590 nan 8.270 nan 0.000 0.444 95 F N 0.132 119.984 119.950 -0.164 0.000 2.163 95 F HA -0.098 4.454 4.527 0.041 0.000 0.297 95 F C 1.565 177.368 175.800 0.005 0.000 1.094 95 F CA 1.120 59.043 58.000 -0.129 0.000 1.290 95 F CB -0.069 38.791 39.000 -0.234 0.000 1.017 95 F HN -0.039 nan 8.300 nan 0.000 0.483 96 F N -0.066 119.969 119.950 0.141 0.000 2.333 96 F HA -0.166 4.394 4.527 0.055 0.000 0.300 96 F C 1.840 177.590 175.800 -0.085 0.000 1.083 96 F CA 0.918 58.938 58.000 0.033 0.000 1.395 96 F CB -0.493 38.556 39.000 0.082 0.000 1.056 96 F HN 0.052 nan 8.300 nan 0.000 0.529 97 T N -2.741 111.873 114.554 0.100 0.000 3.228 97 T HA 0.097 4.472 4.350 0.042 0.000 0.278 97 T C 1.109 175.751 174.700 -0.096 0.000 1.014 97 T CA -0.582 61.503 62.100 -0.024 0.000 0.904 97 T CB -0.250 68.742 68.868 0.207 0.000 1.110 97 T HN 0.343 nan 8.240 nan 0.000 0.541 98 K N 0.884 121.186 120.400 -0.163 0.000 2.515 98 K HA 0.112 4.457 4.320 0.042 0.000 0.196 98 K C 2.065 178.557 176.600 -0.181 0.000 1.038 98 K CA 0.881 57.069 56.287 -0.165 0.000 0.967 98 K CB -0.596 31.726 32.500 -0.297 0.000 0.780 98 K HN 0.323 nan 8.250 nan 0.000 0.483 99 G N 0.639 109.271 108.800 -0.278 0.000 2.443 99 G HA2 -0.197 3.788 3.960 0.042 0.000 0.219 99 G HA3 -0.197 3.788 3.960 0.042 0.000 0.219 99 G C 0.922 175.697 174.900 -0.208 0.000 1.131 99 G CA 0.246 45.171 45.100 -0.291 0.000 0.775 99 G HN 0.407 nan 8.290 nan 0.000 0.547 100 Y N 1.005 121.271 120.300 -0.058 0.000 2.421 100 Y HA -0.087 4.463 4.550 0.000 0.000 0.292 100 Y C 2.874 178.747 175.900 -0.044 0.000 1.136 100 Y CA 1.063 59.140 58.100 -0.038 0.000 1.255 100 Y CB 0.189 38.642 38.460 -0.011 0.000 0.991 100 Y HN 0.371 nan 8.280 nan 0.000 0.552 101 Q N 0.645 120.494 119.800 0.081 0.000 2.247 101 Q HA 0.192 4.557 4.340 0.042 0.000 0.205 101 Q C -0.642 175.352 176.000 -0.010 0.000 0.896 101 Q CA 0.182 56.007 55.803 0.035 0.000 0.950 101 Q CB 0.106 28.860 28.738 0.026 0.000 1.054 101 Q HN 0.425 nan 8.270 nan 0.000 0.482 102 E N 0.535 120.713 120.200 -0.037 0.000 2.343 102 E HA 0.436 4.811 4.350 0.042 0.000 0.270 102 E C -1.464 175.087 176.600 -0.082 0.000 0.895 102 E CA -0.711 55.647 56.400 -0.070 0.000 0.767 102 E CB 2.403 32.035 29.700 -0.113 0.000 1.248 102 E HN 0.034 nan 8.360 nan 0.000 0.440 103 T N 1.250 115.757 114.554 -0.078 0.000 2.848 103 T HA 0.216 4.591 4.350 0.042 0.000 0.285 103 T C 0.588 175.234 174.700 -0.091 0.000 0.995 103 T CA -0.528 61.528 62.100 -0.073 0.000 0.970 103 T CB 1.001 69.852 68.868 -0.028 0.000 0.976 103 T HN 0.492 nan 8.240 nan 0.000 0.441 104 I N 4.489 124.993 120.570 -0.109 0.000 2.315 104 I HA -0.126 4.069 4.170 0.042 0.000 0.251 104 I C 2.305 178.403 176.117 -0.032 0.000 1.125 104 I CA 1.813 63.065 61.300 -0.081 0.000 1.392 104 I CB -0.366 37.637 38.000 0.005 0.000 1.065 104 I HN 0.757 nan 8.210 nan 0.000 0.424 105 S N 0.761 116.451 115.700 -0.017 0.000 2.380 105 S HA -0.299 4.196 4.470 0.042 0.000 0.229 105 S C 1.687 176.279 174.600 -0.014 0.000 1.050 105 S CA 1.884 60.079 58.200 -0.008 0.000 1.100 105 S CB -0.780 62.418 63.200 -0.005 0.000 0.984 105 S HN 0.581 nan 8.310 nan 0.000 0.434 106 D N 1.094 121.482 120.400 -0.021 0.000 2.137 106 D HA -0.116 4.549 4.640 0.042 0.000 0.189 106 D C 2.191 178.480 176.300 -0.019 0.000 0.998 106 D CA 1.534 55.522 54.000 -0.020 0.000 0.839 106 D CB -0.785 39.999 40.800 -0.026 0.000 0.962 106 D HN 0.309 nan 8.370 nan 0.000 0.446 107 V N 1.346 121.243 119.914 -0.029 0.000 2.407 107 V HA -0.184 3.961 4.120 0.042 0.000 0.248 107 V C 2.500 178.583 176.094 -0.018 0.000 1.055 107 V CA 0.918 63.203 62.300 -0.025 0.000 1.049 107 V CB -0.534 31.267 31.823 -0.038 0.000 0.662 107 V HN 0.122 nan 8.190 nan 0.000 0.455 108 L N 0.533 121.746 121.223 -0.016 0.000 2.700 108 L HA 0.041 4.406 4.340 0.042 0.000 0.240 108 L C 1.410 178.274 176.870 -0.009 0.000 1.162 108 L CA 0.918 55.750 54.840 -0.012 0.000 0.874 108 L CB -0.341 41.716 42.059 -0.003 0.000 1.001 108 L HN 0.333 nan 8.230 nan 0.000 0.447 109 N N -0.591 118.106 118.700 -0.006 0.000 2.204 109 N HA 0.093 4.858 4.740 0.042 0.000 0.219 109 N C -0.371 175.141 175.510 0.004 0.000 1.151 109 N CA 0.138 53.188 53.050 -0.000 0.000 0.867 109 N CB 0.480 38.967 38.487 0.000 0.000 1.043 109 N HN 0.319 nan 8.380 nan 0.000 0.516 110 D N 0.275 120.676 120.400 0.002 0.000 2.755 110 D HA 0.181 4.846 4.640 0.042 0.000 0.257 110 D C 0.192 176.499 176.300 0.011 0.000 1.291 110 D CA -0.110 53.895 54.000 0.009 0.000 0.836 110 D CB 0.529 41.333 40.800 0.007 0.000 1.059 110 D HN 0.056 nan 8.370 nan 0.000 0.486 111 A N 0.669 123.495 122.820 0.009 0.000 2.371 111 A HA 0.571 4.916 4.320 0.042 0.000 0.257 111 A C 0.159 177.765 177.584 0.036 0.000 1.089 111 A CA -0.136 51.906 52.037 0.008 0.000 0.794 111 A CB 0.612 19.610 19.000 -0.003 0.000 1.029 111 A HN 0.226 nan 8.150 nan 0.000 0.488 112 I N 1.016 121.612 120.570 0.043 0.000 2.509 112 I HA 0.279 4.474 4.170 0.042 0.000 0.293 112 I C -0.549 175.618 176.117 0.084 0.000 1.020 112 I CA -0.462 60.882 61.300 0.074 0.000 1.088 112 I CB 1.843 39.882 38.000 0.065 0.000 1.267 112 I HN 0.722 nan 8.210 nan 0.000 0.430 113 F N 5.734 125.683 119.950 -0.001 0.000 2.495 113 F HA 0.322 4.874 4.527 0.041 0.000 0.365 113 F C -0.152 175.635 175.800 -0.021 0.000 1.090 113 F CA 0.565 58.560 58.000 -0.008 0.000 1.235 113 F CB 0.407 39.401 39.000 -0.011 0.000 1.119 113 F HN 0.451 nan 8.300 nan 0.000 0.562 114 D N 4.960 124.924 120.400 -0.725 0.000 2.219 114 D HA 0.047 4.712 4.640 0.042 0.000 0.191 114 D C -0.692 175.278 176.300 -0.549 0.000 1.272 114 D CA -0.271 53.428 54.000 -0.501 0.000 0.873 114 D CB 0.457 41.101 40.800 -0.259 0.000 1.730 114 D HN 0.736 nan 8.370 nan 0.000 0.519 115 E N 1.924 121.806 120.200 -0.529 0.000 2.558 115 E HA 0.170 4.546 4.350 0.042 0.000 0.205 115 E C -0.500 175.995 176.600 -0.174 0.000 1.006 115 E CA -0.312 55.896 56.400 -0.319 0.000 0.961 115 E CB 0.389 29.924 29.700 -0.274 0.000 1.044 115 E HN 0.106 nan 8.360 nan 0.000 0.465 116 D N 0.688 120.947 120.400 -0.234 0.000 2.379 116 D HA 0.050 4.715 4.640 0.042 0.000 0.208 116 D C -0.194 176.085 176.300 -0.036 0.000 1.065 116 D CA 0.278 54.181 54.000 -0.161 0.000 0.848 116 D CB 0.060 40.726 40.800 -0.224 0.000 0.949 116 D HN 0.440 nan 8.370 nan 0.000 0.509 117 H N 0.740 119.787 119.070 -0.039 0.000 2.410 117 H HA 0.164 4.745 4.556 0.041 0.000 0.232 117 H C -0.602 174.706 175.328 -0.033 0.000 1.535 117 H CA -0.610 55.420 56.048 -0.030 0.000 1.310 117 H CB 0.358 30.105 29.762 -0.026 0.000 1.518 117 H HN -0.185 nan 8.280 nan 0.000 0.545 118 D N 3.362 123.813 120.400 0.085 0.000 2.508 118 D HA 0.007 4.672 4.640 0.042 0.000 0.224 118 D C -0.185 176.124 176.300 0.016 0.000 1.171 118 D CA -0.108 53.914 54.000 0.036 0.000 1.006 118 D CB 0.037 40.850 40.800 0.022 0.000 1.073 118 D HN 0.712 nan 8.370 nan 0.000 0.513 119 E N 1.572 121.771 120.200 -0.002 0.000 2.407 119 E HA 0.221 4.597 4.350 0.042 0.000 0.279 119 E C -0.988 175.572 176.600 -0.067 0.000 1.012 119 E CA -1.085 55.294 56.400 -0.034 0.000 0.800 119 E CB 0.815 30.487 29.700 -0.047 0.000 1.276 119 E HN 0.159 nan 8.360 nan 0.000 0.452 120 M N 2.253 121.815 119.600 -0.063 0.000 2.185 120 M HA 0.258 4.763 4.480 0.042 0.000 0.357 120 M C -1.378 174.850 176.300 -0.120 0.000 1.260 120 M CA -0.467 54.794 55.300 -0.066 0.000 1.124 120 M CB 0.953 33.550 32.600 -0.005 0.000 1.600 120 M HN 0.448 nan 8.290 nan 0.000 0.467 121 V N 7.293 127.042 119.914 -0.275 0.000 2.384 121 V HA 0.516 4.662 4.120 0.042 0.000 0.287 121 V C -0.276 175.744 176.094 -0.122 0.000 1.020 121 V CA -0.511 61.611 62.300 -0.297 0.000 0.850 121 V CB 1.478 32.926 31.823 -0.624 0.000 0.987 121 V HN 0.766 nan 8.190 nan 0.000 0.436 122 I N 4.696 125.280 120.570 0.024 0.000 2.582 122 I HA 0.536 4.731 4.170 0.042 0.000 0.292 122 I C -0.931 175.262 176.117 0.126 0.000 1.066 122 I CA -0.893 60.497 61.300 0.150 0.000 1.053 122 I CB 2.540 40.664 38.000 0.206 0.000 1.241 122 I HN 0.249 nan 8.210 nan 0.000 0.421 123 V N 6.233 126.246 119.914 0.166 0.000 2.325 123 V HA 0.319 4.464 4.120 0.042 0.000 0.280 123 V C -0.156 176.038 176.094 0.167 0.000 1.016 123 V CA -0.695 61.684 62.300 0.132 0.000 0.818 123 V CB 1.313 33.205 31.823 0.115 0.000 1.019 123 V HN 0.749 nan 8.190 nan 0.000 0.434 124 K N 2.037 122.533 120.400 0.159 0.000 2.185 124 K HA 0.671 5.016 4.320 0.042 0.000 0.240 124 K C -0.378 176.353 176.600 0.218 0.000 0.983 124 K CA -0.728 55.719 56.287 0.266 0.000 0.873 124 K CB 1.169 33.754 32.500 0.141 0.000 1.118 124 K HN 0.312 nan 8.250 nan 0.000 0.441 125 D N 0.263 120.861 120.400 0.331 0.000 2.723 125 D HA -0.158 4.507 4.640 0.042 0.000 0.236 125 D C -0.724 175.577 176.300 0.002 0.000 1.138 125 D CA 0.856 54.937 54.000 0.135 0.000 0.676 125 D CB -1.226 39.647 40.800 0.121 0.000 1.069 125 D HN 0.531 nan 8.370 nan 0.000 0.430 126 I N 1.239 121.770 120.570 -0.065 0.000 2.379 126 I HA 0.012 4.207 4.170 0.042 0.000 0.290 126 I C 1.072 177.078 176.117 -0.185 0.000 1.063 126 I CA -0.158 61.088 61.300 -0.090 0.000 1.351 126 I CB 0.545 38.497 38.000 -0.080 0.000 1.410 126 I HN -0.164 nan 8.210 nan 0.000 0.505 127 D N 7.838 128.123 120.400 -0.191 0.000 2.455 127 D HA 0.265 4.930 4.640 0.042 0.000 0.241 127 D C -0.160 175.737 176.300 -0.672 0.000 1.138 127 D CA 0.418 54.189 54.000 -0.383 0.000 0.877 127 D CB 1.250 41.908 40.800 -0.237 0.000 1.187 127 D HN 0.362 nan 8.370 nan 0.000 0.451 128 M N 0.860 119.882 119.600 -0.963 0.000 2.378 128 M HA 0.585 5.090 4.480 0.042 0.000 0.289 128 M C -2.179 173.450 176.300 -1.118 0.000 1.136 128 M CA -0.663 54.092 55.300 -0.908 0.000 0.917 128 M CB 1.749 34.079 32.600 -0.450 0.000 1.669 128 M HN -0.006 nan 8.290 nan 0.000 0.461 129 F N 1.096 120.910 119.950 -0.227 0.000 2.536 129 F HA 0.852 5.400 4.527 0.035 0.000 0.322 129 F C 0.099 175.637 175.800 -0.436 0.000 1.144 129 F CA -0.602 57.211 58.000 -0.312 0.000 0.924 129 F CB 1.944 40.824 39.000 -0.201 0.000 1.181 129 F HN 0.874 nan 8.300 nan 0.000 0.438 130 S N 2.759 118.108 115.700 -0.585 0.000 2.740 130 S HA 0.827 5.322 4.470 0.042 0.000 0.300 130 S C -1.277 172.975 174.600 -0.581 0.000 1.147 130 S CA -0.701 57.077 58.200 -0.704 0.000 0.871 130 S CB 1.397 63.894 63.200 -1.172 0.000 1.173 130 S HN 0.477 nan 8.310 nan 0.000 0.510 131 M N 2.511 121.959 119.600 -0.254 0.000 2.253 131 M HA 0.322 4.827 4.480 0.042 0.000 0.314 131 M C -0.393 176.074 176.300 0.279 0.000 1.019 131 M CA -0.531 54.779 55.300 0.016 0.000 0.932 131 M CB 0.612 33.241 32.600 0.049 0.000 1.606 131 M HN 0.923 nan 8.290 nan 0.000 0.430 132 C N 2.443 121.978 119.300 0.391 0.000 2.637 132 C HA 0.226 4.711 4.460 0.042 0.000 0.418 132 C C 1.503 176.581 174.990 0.148 0.000 1.319 132 C CA -0.380 58.790 59.018 0.254 0.000 1.949 132 C CB -0.486 27.349 27.740 0.160 0.000 2.639 132 C HN 1.053 nan 8.230 nan 0.000 0.594 133 E N 1.206 121.429 120.200 0.038 0.000 2.347 133 E HA -0.182 4.193 4.350 0.042 0.000 0.196 133 E C 1.243 177.922 176.600 0.131 0.000 1.008 133 E CA 1.279 57.727 56.400 0.081 0.000 0.852 133 E CB -0.414 29.331 29.700 0.075 0.000 0.783 133 E HN 0.969 nan 8.360 nan 0.000 0.505 134 H N -0.310 118.778 119.070 0.030 0.000 2.372 134 H HA 0.015 4.597 4.556 0.043 0.000 0.301 134 H C 0.955 176.086 175.328 -0.329 0.000 1.065 134 H CA 1.387 57.338 56.048 -0.163 0.000 1.364 134 H CB 0.154 29.791 29.762 -0.209 0.000 1.406 134 H HN 0.354 nan 8.280 nan 0.000 0.521 135 H N -0.905 118.283 119.070 0.196 0.000 2.893 135 H HA 0.255 4.836 4.556 0.041 0.000 0.270 135 H C 0.238 175.641 175.328 0.125 0.000 1.095 135 H CA -0.077 56.054 56.048 0.138 0.000 1.186 135 H CB 0.819 30.654 29.762 0.123 0.000 1.562 135 H HN 0.038 nan 8.280 nan 0.000 0.536 136 L N 0.635 121.996 121.223 0.231 0.000 3.717 136 L HA -0.190 4.175 4.340 0.042 0.000 0.411 136 L C -1.003 175.975 176.870 0.181 0.000 1.233 136 L CA -0.023 54.933 54.840 0.193 0.000 0.917 136 L CB -1.823 40.343 42.059 0.177 0.000 1.902 136 L HN 0.072 nan 8.230 nan 0.000 0.894 137 V N -0.316 119.708 119.914 0.183 0.000 2.628 137 V HA 0.576 4.721 4.120 0.042 0.000 0.306 137 V C -1.695 174.457 176.094 0.098 0.000 1.045 137 V CA -1.293 61.080 62.300 0.122 0.000 0.905 137 V CB 2.051 33.941 31.823 0.111 0.000 0.997 137 V HN -0.031 nan 8.190 nan 0.000 0.436 138 P HA 0.341 nan 4.420 nan 0.000 0.277 138 P C -1.251 176.074 177.300 0.041 0.000 1.240 138 P CA -0.192 62.875 63.100 -0.054 0.000 0.798 138 P CB 0.845 32.409 31.700 -0.227 0.000 0.979 139 F N 1.247 121.085 119.950 -0.186 0.000 2.493 139 F HA 0.644 5.198 4.527 0.047 0.000 0.329 139 F C -0.762 174.930 175.800 -0.180 0.000 1.126 139 F CA -1.561 56.269 58.000 -0.285 0.000 0.937 139 F CB 1.262 39.818 39.000 -0.740 0.000 1.146 139 F HN 0.218 nan 8.300 nan 0.000 0.442 140 V N 1.107 121.010 119.914 -0.018 0.000 2.914 140 V HA 1.112 5.257 4.120 0.042 0.000 0.314 140 V C -0.256 175.831 176.094 -0.013 0.000 1.084 140 V CA 0.034 62.311 62.300 -0.038 0.000 0.963 140 V CB 1.060 32.966 31.823 0.137 0.000 1.025 140 V HN 1.545 nan 8.190 nan 0.000 0.432 141 G N 3.064 111.799 108.800 -0.109 0.000 2.485 141 G HA2 0.518 4.503 3.960 0.042 0.000 0.182 141 G HA3 0.518 4.503 3.960 0.042 0.000 0.182 141 G C -1.365 173.426 174.900 -0.180 0.000 1.172 141 G CA -0.913 44.140 45.100 -0.079 0.000 0.996 141 G HN 0.836 nan 8.290 nan 0.000 0.496 142 R N -1.172 119.226 120.500 -0.169 0.000 2.795 142 R HA 0.703 5.068 4.340 0.042 0.000 0.275 142 R C -1.485 174.580 176.300 -0.392 0.000 0.981 142 R CA -0.715 55.221 56.100 -0.272 0.000 0.917 142 R CB 2.763 32.931 30.300 -0.219 0.000 1.202 142 R HN 0.358 nan 8.270 nan 0.000 0.469 143 V N 2.542 122.199 119.914 -0.429 0.000 2.540 143 V HA 0.375 4.520 4.120 0.042 0.000 0.302 143 V C -0.720 175.118 176.094 -0.426 0.000 1.035 143 V CA -0.871 61.210 62.300 -0.365 0.000 0.873 143 V CB 1.742 33.465 31.823 -0.167 0.000 0.992 143 V HN 0.668 nan 8.190 nan 0.000 0.428 144 H N 4.995 124.104 119.070 0.065 0.000 2.539 144 H HA 0.618 5.200 4.556 0.044 0.000 0.332 144 H C -0.717 174.757 175.328 0.244 0.000 1.031 144 H CA -0.458 55.656 56.048 0.110 0.000 1.206 144 H CB 1.932 31.714 29.762 0.033 0.000 1.446 144 H HN 0.467 nan 8.280 nan 0.000 0.496 145 I N 1.674 122.450 120.570 0.343 0.000 2.530 145 I HA 0.561 4.756 4.170 0.042 0.000 0.297 145 I C 0.447 176.773 176.117 0.348 0.000 1.011 145 I CA -0.711 60.756 61.300 0.277 0.000 1.107 145 I CB 2.460 40.549 38.000 0.147 0.000 1.285 145 I HN 0.599 nan 8.210 nan 0.000 0.436 146 G N 4.464 113.326 108.800 0.103 0.000 2.706 146 G HA2 0.702 4.687 3.960 0.042 0.000 0.297 146 G HA3 0.702 4.687 3.960 0.042 0.000 0.297 146 G C -1.920 172.830 174.900 -0.250 0.000 1.403 146 G CA -0.423 44.695 45.100 0.029 0.000 0.954 146 G HN 0.618 nan 8.290 nan 0.000 0.500 147 Y N -0.449 119.781 120.300 -0.118 0.000 2.656 147 Y HA 0.802 5.378 4.550 0.042 0.000 0.334 147 Y C -2.208 173.774 175.900 0.136 0.000 1.179 147 Y CA -1.870 56.121 58.100 -0.183 0.000 1.050 147 Y CB 1.619 39.962 38.460 -0.194 0.000 1.308 147 Y HN 0.518 nan 8.280 nan 0.000 0.456 148 L N 4.716 126.123 121.223 0.307 0.000 2.342 148 L HA 0.611 4.976 4.340 0.042 0.000 0.276 148 L C -2.578 174.439 176.870 0.246 0.000 0.997 148 L CA -2.899 52.061 54.840 0.200 0.000 0.838 148 L CB 1.547 43.751 42.059 0.242 0.000 1.224 148 L HN 0.605 nan 8.230 nan 0.000 0.416 149 P HA 0.260 nan 4.420 nan 0.000 0.276 149 P C -0.481 176.868 177.300 0.082 0.000 1.252 149 P CA -0.175 63.053 63.100 0.213 0.000 0.802 149 P CB 1.981 33.824 31.700 0.237 0.000 1.035 150 N N 0.106 118.824 118.700 0.031 0.000 2.830 150 N HA 0.109 4.875 4.740 0.042 0.000 0.232 150 N C 1.246 176.706 175.510 -0.084 0.000 1.062 150 N CA 0.087 53.131 53.050 -0.010 0.000 1.204 150 N CB 0.322 38.808 38.487 -0.002 0.000 1.589 150 N HN 0.358 nan 8.380 nan 0.000 0.604 151 K N -0.121 120.199 120.400 -0.134 0.000 2.450 151 K HA 0.240 4.585 4.320 0.042 0.000 0.206 151 K C -0.394 175.936 176.600 -0.449 0.000 1.148 151 K CA 0.147 56.221 56.287 -0.355 0.000 1.014 151 K CB 1.235 33.581 32.500 -0.256 0.000 0.966 151 K HN 0.234 nan 8.250 nan 0.000 0.566 152 Q N 1.062 120.749 119.800 -0.189 0.000 2.345 152 Q HA 0.500 4.865 4.340 0.042 0.000 0.268 152 Q C -0.929 175.047 176.000 -0.041 0.000 1.054 152 Q CA -0.857 54.874 55.803 -0.120 0.000 0.835 152 Q CB 3.043 31.754 28.738 -0.044 0.000 1.339 152 Q HN -0.171 nan 8.270 nan 0.000 0.447 153 V N 1.507 121.417 119.914 -0.007 0.000 3.046 153 V HA 0.579 4.724 4.120 0.042 0.000 0.316 153 V C -1.143 174.973 176.094 0.036 0.000 1.104 153 V CA -0.930 61.422 62.300 0.087 0.000 1.006 153 V CB 2.093 33.997 31.823 0.136 0.000 1.058 153 V HN 0.562 nan 8.190 nan 0.000 0.440 154 L N 1.274 122.533 121.223 0.061 0.000 2.381 154 L HA 0.864 5.229 4.340 0.042 0.000 0.268 154 L C 0.466 177.386 176.870 0.082 0.000 0.997 154 L CA 0.097 54.946 54.840 0.014 0.000 0.818 154 L CB 1.725 43.725 42.059 -0.098 0.000 1.310 154 L HN 0.808 nan 8.230 nan 0.000 0.416 155 G N 3.949 112.784 108.800 0.057 0.000 2.380 155 G HA2 0.253 4.238 3.960 0.042 0.000 0.242 155 G HA3 0.253 4.238 3.960 0.042 0.000 0.242 155 G C 0.928 175.871 174.900 0.071 0.000 1.298 155 G CA -0.323 44.816 45.100 0.065 0.000 0.878 155 G HN 0.837 nan 8.290 nan 0.000 0.542 156 L N 2.224 123.495 121.223 0.079 0.000 2.013 156 L HA -0.233 4.132 4.340 0.042 0.000 0.212 156 L C 3.221 180.126 176.870 0.058 0.000 1.073 156 L CA 2.023 56.911 54.840 0.080 0.000 0.753 156 L CB -0.576 41.523 42.059 0.066 0.000 0.890 156 L HN 0.722 nan 8.230 nan 0.000 0.432 157 S N -0.719 115.007 115.700 0.043 0.000 2.399 157 S HA -0.176 4.319 4.470 0.042 0.000 0.231 157 S C 1.953 176.567 174.600 0.023 0.000 1.022 157 S CA 0.861 59.080 58.200 0.031 0.000 0.983 157 S CB -0.209 63.007 63.200 0.026 0.000 0.803 157 S HN 0.202 nan 8.310 nan 0.000 0.480 158 K N 1.574 121.987 120.400 0.023 0.000 2.147 158 K HA 0.231 4.576 4.320 0.042 0.000 0.205 158 K C 1.926 178.530 176.600 0.008 0.000 1.049 158 K CA 0.985 57.277 56.287 0.010 0.000 0.936 158 K CB -0.827 31.677 32.500 0.006 0.000 0.722 158 K HN 0.420 nan 8.250 nan 0.000 0.446 159 L N -0.386 120.851 121.223 0.024 0.000 2.046 159 L HA -0.185 4.180 4.340 0.042 0.000 0.208 159 L C 2.267 179.150 176.870 0.021 0.000 1.077 159 L CA 1.374 56.230 54.840 0.027 0.000 0.747 159 L CB -0.533 41.566 42.059 0.066 0.000 0.896 159 L HN 0.172 nan 8.230 nan 0.000 0.432 160 A N -0.041 122.790 122.820 0.019 0.000 1.930 160 A HA -0.166 4.179 4.320 0.042 0.000 0.217 160 A C 2.349 179.927 177.584 -0.010 0.000 1.175 160 A CA 1.140 53.179 52.037 0.005 0.000 0.627 160 A CB -0.406 18.599 19.000 0.009 0.000 0.815 160 A HN 0.311 nan 8.150 nan 0.000 0.443 161 R N -0.522 119.972 120.500 -0.011 0.000 2.120 161 R HA -0.034 4.331 4.340 0.042 0.000 0.234 161 R C 1.866 178.138 176.300 -0.046 0.000 1.123 161 R CA 1.379 57.461 56.100 -0.031 0.000 0.975 161 R CB -0.495 29.787 30.300 -0.030 0.000 0.866 161 R HN 0.570 nan 8.270 nan 0.000 0.446 162 I N 0.296 120.856 120.570 -0.016 0.000 2.286 162 I HA -0.245 3.950 4.170 0.042 0.000 0.248 162 I C 2.209 178.365 176.117 0.065 0.000 1.115 162 I CA 1.082 62.394 61.300 0.020 0.000 1.392 162 I CB -0.173 37.868 38.000 0.067 0.000 1.065 162 I HN -0.044 nan 8.210 nan 0.000 0.418 163 V N 0.379 120.311 119.914 0.031 0.000 2.358 163 V HA -0.225 3.920 4.120 0.042 0.000 0.246 163 V C 2.486 178.564 176.094 -0.027 0.000 1.047 163 V CA 1.641 63.951 62.300 0.017 0.000 1.035 163 V CB -0.581 31.221 31.823 -0.035 0.000 0.658 163 V HN 0.385 nan 8.190 nan 0.000 0.452 164 E N 0.008 120.172 120.200 -0.061 0.000 2.077 164 E HA -0.145 4.230 4.350 0.042 0.000 0.193 164 E C 2.187 178.700 176.600 -0.144 0.000 0.989 164 E CA 1.284 57.628 56.400 -0.094 0.000 0.800 164 E CB -0.205 29.447 29.700 -0.080 0.000 0.746 164 E HN 0.582 nan 8.360 nan 0.000 0.452 165 I N -0.184 120.271 120.570 -0.193 0.000 2.226 165 I HA -0.288 3.907 4.170 0.042 0.000 0.245 165 I C 2.061 177.963 176.117 -0.360 0.000 1.100 165 I CA 1.342 62.447 61.300 -0.325 0.000 1.374 165 I CB -0.318 37.399 38.000 -0.473 0.000 1.057 165 I HN 0.110 nan 8.210 nan 0.000 0.413 166 Y N 0.248 120.485 120.300 -0.105 0.000 2.448 166 Y HA -0.117 4.463 4.550 0.051 0.000 0.289 166 Y C 2.891 178.714 175.900 -0.127 0.000 1.114 166 Y CA 0.843 58.882 58.100 -0.102 0.000 1.235 166 Y CB -0.131 38.292 38.460 -0.061 0.000 1.045 166 Y HN 0.183 nan 8.280 nan 0.000 0.554 167 S N 0.312 116.008 115.700 -0.006 0.000 2.436 167 S HA -0.033 4.462 4.470 0.042 0.000 0.228 167 S C 1.123 175.626 174.600 -0.162 0.000 1.014 167 S CA 0.232 58.370 58.200 -0.103 0.000 0.950 167 S CB -0.202 62.903 63.200 -0.158 0.000 0.784 167 S HN 0.238 nan 8.310 nan 0.000 0.504 168 R N 2.116 122.512 120.500 -0.173 0.000 4.496 168 R HA 0.424 4.789 4.340 0.042 0.000 0.211 168 R C -0.256 175.854 176.300 -0.317 0.000 1.738 168 R CA 0.102 56.084 56.100 -0.197 0.000 1.528 168 R CB -0.262 29.908 30.300 -0.217 0.000 1.414 168 R HN 0.455 nan 8.270 nan 0.000 0.812 169 R N -0.005 120.317 120.500 -0.295 0.000 2.766 169 R HA 0.405 4.770 4.340 0.042 0.000 0.270 169 R C -0.743 175.506 176.300 -0.085 0.000 1.035 169 R CA -1.065 54.750 56.100 -0.476 0.000 0.911 169 R CB 1.189 31.149 30.300 -0.567 0.000 1.243 169 R HN 0.088 nan 8.270 nan 0.000 0.460 170 L N 2.541 123.833 121.223 0.115 0.000 2.361 170 L HA 0.264 4.629 4.340 0.042 0.000 0.278 170 L C 0.168 177.136 176.870 0.163 0.000 1.113 170 L CA 0.078 55.027 54.840 0.182 0.000 0.849 170 L CB 0.464 42.667 42.059 0.240 0.000 1.155 170 L HN 0.352 nan 8.230 nan 0.000 0.452 171 Q N 2.427 122.335 119.800 0.181 0.000 2.892 171 Q HA 0.675 5.041 4.340 0.042 0.000 0.307 171 Q C -1.284 174.772 176.000 0.093 0.000 1.039 171 Q CA -0.785 55.129 55.803 0.185 0.000 0.792 171 Q CB 3.172 32.070 28.738 0.266 0.000 1.504 171 Q HN 0.312 nan 8.270 nan 0.000 0.487 172 V N 1.234 121.169 119.914 0.035 0.000 2.686 172 V HA 0.141 4.286 4.120 0.042 0.000 0.306 172 V C 0.938 177.000 176.094 -0.054 0.000 1.065 172 V CA -0.414 61.814 62.300 -0.120 0.000 0.894 172 V CB 1.773 33.541 31.823 -0.092 0.000 1.004 172 V HN 0.789 nan 8.190 nan 0.000 0.424 173 Q N 2.050 121.743 119.800 -0.179 0.000 2.152 173 Q HA -0.244 4.121 4.340 0.042 0.000 0.206 173 Q C 1.511 177.522 176.000 0.018 0.000 0.985 173 Q CA 2.483 58.265 55.803 -0.035 0.000 0.863 173 Q CB 0.300 29.011 28.738 -0.046 0.000 0.904 173 Q HN 0.884 nan 8.270 nan 0.000 0.422 174 E N -0.209 119.982 120.200 -0.014 0.000 2.072 174 E HA -0.170 4.205 4.350 0.042 0.000 0.191 174 E C 1.865 178.457 176.600 -0.013 0.000 0.985 174 E CA 1.032 57.427 56.400 -0.008 0.000 0.801 174 E CB -0.134 29.558 29.700 -0.013 0.000 0.750 174 E HN 0.230 nan 8.360 nan 0.000 0.452 175 R N 0.502 120.995 120.500 -0.011 0.000 2.066 175 R HA -0.135 4.230 4.340 0.042 0.000 0.232 175 R C 2.280 178.548 176.300 -0.053 0.000 1.131 175 R CA 1.113 57.198 56.100 -0.026 0.000 0.955 175 R CB -0.388 29.911 30.300 -0.002 0.000 0.851 175 R HN 0.219 nan 8.270 nan 0.000 0.432 176 L N 1.171 122.392 121.223 -0.003 0.000 2.013 176 L HA -0.191 4.174 4.340 0.042 0.000 0.212 176 L C 1.957 178.789 176.870 -0.063 0.000 1.073 176 L CA 2.331 57.165 54.840 -0.010 0.000 0.753 176 L CB -0.914 41.206 42.059 0.102 0.000 0.890 176 L HN 0.207 nan 8.230 nan 0.000 0.432 177 T N -0.398 114.142 114.554 -0.025 0.000 2.652 177 T HA -0.275 4.100 4.350 0.042 0.000 0.267 177 T C 1.895 176.548 174.700 -0.078 0.000 1.039 177 T CA 1.933 64.015 62.100 -0.031 0.000 1.153 177 T CB -0.328 68.540 68.868 -0.000 0.000 0.863 177 T HN 0.371 nan 8.240 nan 0.000 0.428 178 K N 0.769 121.117 120.400 -0.087 0.000 2.057 178 K HA -0.159 4.186 4.320 0.042 0.000 0.207 178 K C 2.498 178.986 176.600 -0.188 0.000 1.049 178 K CA 1.387 57.608 56.287 -0.110 0.000 0.931 178 K CB -0.125 32.324 32.500 -0.086 0.000 0.714 178 K HN 0.417 nan 8.250 nan 0.000 0.440 179 Q N 0.282 119.902 119.800 -0.300 0.000 2.135 179 Q HA -0.154 4.212 4.340 0.042 0.000 0.204 179 Q C 2.166 177.836 176.000 -0.549 0.000 0.981 179 Q CA 1.606 57.059 55.803 -0.583 0.000 0.856 179 Q CB -0.103 27.990 28.738 -1.075 0.000 0.902 179 Q HN 0.397 nan 8.270 nan 0.000 0.425 180 I N 0.431 120.799 120.570 -0.336 0.000 2.202 180 I HA -0.272 3.923 4.170 0.042 0.000 0.242 180 I C 2.449 178.500 176.117 -0.109 0.000 1.091 180 I CA 0.945 62.166 61.300 -0.132 0.000 1.368 180 I CB -0.435 37.533 38.000 -0.053 0.000 1.058 180 I HN 0.164 nan 8.210 nan 0.000 0.410 181 A N 0.444 123.190 122.820 -0.123 0.000 1.883 181 A HA -0.171 4.174 4.320 0.042 0.000 0.217 181 A C 2.419 179.931 177.584 -0.121 0.000 1.186 181 A CA 1.906 53.870 52.037 -0.122 0.000 0.624 181 A CB -1.040 17.893 19.000 -0.112 0.000 0.822 181 A HN 0.250 nan 8.150 nan 0.000 0.444 182 V N -0.211 119.630 119.914 -0.123 0.000 2.407 182 V HA -0.234 3.911 4.120 0.042 0.000 0.248 182 V C 3.027 179.077 176.094 -0.073 0.000 1.055 182 V CA 1.857 64.098 62.300 -0.098 0.000 1.049 182 V CB -1.210 30.552 31.823 -0.103 0.000 0.662 182 V HN 0.636 nan 8.190 nan 0.000 0.455 183 A N 0.188 122.972 122.820 -0.060 0.000 1.877 183 A HA -0.178 4.167 4.320 0.042 0.000 0.216 183 A C 2.160 179.716 177.584 -0.046 0.000 1.186 183 A CA 1.982 54.021 52.037 0.003 0.000 0.620 183 A CB -0.543 18.527 19.000 0.116 0.000 0.822 183 A HN 0.505 nan 8.150 nan 0.000 0.443 184 I N -0.743 119.775 120.570 -0.088 0.000 2.286 184 I HA -0.219 3.977 4.170 0.042 0.000 0.248 184 I C 2.601 178.617 176.117 -0.169 0.000 1.115 184 I CA 1.663 62.866 61.300 -0.161 0.000 1.392 184 I CB -0.694 37.183 38.000 -0.205 0.000 1.065 184 I HN 0.245 nan 8.210 nan 0.000 0.418 185 T N 0.417 114.892 114.554 -0.132 0.000 2.674 185 T HA -0.172 4.203 4.350 0.042 0.000 0.265 185 T C 1.727 176.379 174.700 -0.080 0.000 1.039 185 T CA 1.485 63.520 62.100 -0.109 0.000 1.150 185 T CB -0.209 68.606 68.868 -0.089 0.000 0.864 185 T HN 0.426 nan 8.240 nan 0.000 0.427 186 E N 0.798 120.961 120.200 -0.061 0.000 2.268 186 E HA 0.021 4.396 4.350 0.042 0.000 0.195 186 E C 2.264 178.840 176.600 -0.039 0.000 0.995 186 E CA 0.775 57.152 56.400 -0.039 0.000 0.836 186 E CB -0.078 29.609 29.700 -0.022 0.000 0.763 186 E HN 0.453 nan 8.360 nan 0.000 0.491 187 A N 0.199 122.984 122.820 -0.058 0.000 2.030 187 A HA 0.018 4.364 4.320 0.042 0.000 0.215 187 A C 1.752 179.293 177.584 -0.071 0.000 1.164 187 A CA 0.678 52.681 52.037 -0.057 0.000 0.697 187 A CB 0.285 19.245 19.000 -0.065 0.000 0.827 187 A HN 0.087 nan 8.150 nan 0.000 0.457 188 L N -2.314 118.846 121.223 -0.105 0.000 2.749 188 L HA 0.273 4.638 4.340 0.042 0.000 0.242 188 L C 0.276 177.103 176.870 -0.071 0.000 1.103 188 L CA 0.405 55.178 54.840 -0.112 0.000 0.906 188 L CB -0.272 41.653 42.059 -0.223 0.000 1.228 188 L HN 0.375 nan 8.230 nan 0.000 0.517 189 Q N 0.558 120.322 119.800 -0.060 0.000 2.443 189 Q HA -0.171 4.195 4.340 0.042 0.000 0.337 189 Q C -2.201 173.784 176.000 -0.025 0.000 1.401 189 Q CA 0.240 56.023 55.803 -0.033 0.000 0.943 189 Q CB -1.150 27.581 28.738 -0.012 0.000 1.177 189 Q HN 0.287 nan 8.270 nan 0.000 0.394 190 P HA 0.123 nan 4.420 nan 0.000 0.277 190 P C 0.110 177.431 177.300 0.034 0.000 1.271 190 P CA 0.376 63.484 63.100 0.013 0.000 0.795 190 P CB 0.965 32.673 31.700 0.013 0.000 1.101 191 A N 0.401 123.266 122.820 0.075 0.000 2.015 191 A HA 0.315 4.661 4.320 0.042 0.000 0.219 191 A C 1.144 178.792 177.584 0.107 0.000 1.163 191 A CA 1.666 53.750 52.037 0.079 0.000 0.646 191 A CB -1.067 17.986 19.000 0.088 0.000 0.806 191 A HN 0.793 nan 8.150 nan 0.000 0.448 192 G N -2.884 105.995 108.800 0.131 0.000 2.466 192 G HA2 0.511 4.496 3.960 0.042 0.000 0.291 192 G HA3 0.511 4.496 3.960 0.042 0.000 0.291 192 G C -1.590 173.185 174.900 -0.208 0.000 1.460 192 G CA 0.241 45.419 45.100 0.130 0.000 0.791 192 G HN 1.199 nan 8.290 nan 0.000 0.505 193 V N -0.781 118.730 119.914 -0.672 0.000 3.077 193 V HA 0.948 5.093 4.120 0.042 0.000 0.299 193 V C -0.451 174.873 176.094 -1.283 0.000 1.276 193 V CA 0.412 62.072 62.300 -1.066 0.000 0.993 193 V CB 2.088 33.641 31.823 -0.449 0.000 1.076 193 V HN 2.029 nan 8.190 nan 0.000 0.434 194 G N 3.402 111.362 108.800 -1.400 0.000 2.617 194 G HA2 0.676 4.662 3.960 0.042 0.000 0.306 194 G HA3 0.676 4.662 3.960 0.042 0.000 0.306 194 G C -1.821 172.874 174.900 -0.342 0.000 1.360 194 G CA -0.568 44.020 45.100 -0.854 0.000 0.983 194 G HN 1.087 nan 8.290 nan 0.000 0.496 195 V N 2.044 121.947 119.914 -0.019 0.000 2.569 195 V HA 0.528 4.674 4.120 0.042 0.000 0.301 195 V C -0.512 175.700 176.094 0.196 0.000 1.044 195 V CA -0.660 61.708 62.300 0.114 0.000 0.874 195 V CB 1.692 33.521 31.823 0.010 0.000 1.002 195 V HN 0.623 nan 8.190 nan 0.000 0.424 196 V N 6.309 126.383 119.914 0.267 0.000 2.540 196 V HA 0.594 4.739 4.120 0.042 0.000 0.302 196 V C -0.415 175.741 176.094 0.103 0.000 1.035 196 V CA -0.467 61.960 62.300 0.212 0.000 0.873 196 V CB 2.120 34.109 31.823 0.277 0.000 0.992 196 V HN 0.706 nan 8.190 nan 0.000 0.428 197 I N 3.600 124.212 120.570 0.069 0.000 2.466 197 I HA 0.498 4.693 4.170 0.042 0.000 0.289 197 I C -0.412 175.733 176.117 0.047 0.000 1.026 197 I CA -0.415 60.893 61.300 0.015 0.000 1.078 197 I CB 2.192 40.214 38.000 0.037 0.000 1.249 197 I HN 0.640 nan 8.210 nan 0.000 0.429 198 E N 5.368 125.578 120.200 0.017 0.000 2.165 198 E HA 0.789 5.164 4.350 0.042 0.000 0.266 198 E C -1.366 175.269 176.600 0.060 0.000 0.889 198 E CA -0.505 55.931 56.400 0.059 0.000 0.756 198 E CB 1.749 31.496 29.700 0.078 0.000 1.131 198 E HN 0.745 nan 8.360 nan 0.000 0.411 199 A N 2.999 125.890 122.820 0.119 0.000 2.606 199 A HA 0.612 4.957 4.320 0.042 0.000 0.293 199 A C -0.946 176.759 177.584 0.201 0.000 1.082 199 A CA -0.740 51.385 52.037 0.146 0.000 0.685 199 A CB 2.135 21.268 19.000 0.221 0.000 1.284 199 A HN 0.479 nan 8.150 nan 0.000 0.408 200 T N 2.019 116.671 114.554 0.163 0.000 2.758 200 T HA 0.425 4.800 4.350 0.042 0.000 0.285 200 T C -0.632 174.183 174.700 0.192 0.000 0.981 200 T CA -0.051 62.153 62.100 0.174 0.000 0.965 200 T CB 0.106 69.038 68.868 0.106 0.000 0.927 200 T HN 0.513 nan 8.240 nan 0.000 0.448 201 H N 4.849 123.962 119.070 0.073 0.000 2.705 201 H HA 0.144 4.727 4.556 0.044 0.000 0.291 201 H C 0.975 176.326 175.328 0.039 0.000 1.085 201 H CA -0.741 55.349 56.048 0.070 0.000 1.357 201 H CB 1.052 30.795 29.762 -0.032 0.000 1.419 201 H HN 0.447 nan 8.280 nan 0.000 0.462 202 M N 2.016 121.690 119.600 0.123 0.000 2.267 202 M HA -0.134 4.371 4.480 0.042 0.000 0.263 202 M C 2.298 178.616 176.300 0.030 0.000 1.063 202 M CA 0.829 56.168 55.300 0.064 0.000 1.090 202 M CB -1.000 31.626 32.600 0.043 0.000 1.392 202 M HN 0.622 nan 8.290 nan 0.000 0.422 203 C N -1.978 117.331 119.300 0.015 0.000 2.539 203 C HA 0.155 4.640 4.460 0.042 0.000 0.271 203 C C 2.151 177.068 174.990 -0.120 0.000 1.412 203 C CA -0.122 58.822 59.018 -0.123 0.000 1.729 203 C CB -1.477 26.070 27.740 -0.322 0.000 1.739 203 C HN 0.509 nan 8.230 nan 0.000 0.570 204 M N -0.362 119.223 119.600 -0.025 0.000 2.331 204 M HA 0.141 4.647 4.480 0.042 0.000 0.266 204 M C 1.647 177.943 176.300 -0.006 0.000 1.055 204 M CA 0.412 55.696 55.300 -0.026 0.000 1.048 204 M CB 0.707 33.296 32.600 -0.019 0.000 1.460 204 M HN 0.285 nan 8.290 nan 0.000 0.519 205 V N -0.101 119.819 119.914 0.010 0.000 2.627 205 V HA 0.023 4.168 4.120 0.042 0.000 0.239 205 V C 1.902 177.999 176.094 0.005 0.000 1.077 205 V CA 1.063 63.372 62.300 0.014 0.000 1.103 205 V CB -0.060 31.780 31.823 0.029 0.000 0.802 205 V HN 0.401 nan 8.190 nan 0.000 0.482 206 M N 0.290 119.892 119.600 0.003 0.000 2.562 206 M HA 0.118 4.623 4.480 0.042 0.000 0.257 206 M C 0.777 177.073 176.300 -0.007 0.000 1.099 206 M CA 0.926 56.227 55.300 0.002 0.000 1.099 206 M CB 0.045 32.649 32.600 0.006 0.000 1.427 206 M HN 0.461 nan 8.290 nan 0.000 0.489 207 R N -2.505 117.983 120.500 -0.021 0.000 2.907 207 R HA 0.696 5.061 4.340 0.042 0.000 0.266 207 R C 0.417 176.695 176.300 -0.036 0.000 1.031 207 R CA -0.607 55.477 56.100 -0.026 0.000 0.904 207 R CB -0.187 30.094 30.300 -0.032 0.000 1.358 207 R HN 0.006 nan 8.270 nan 0.000 0.438 208 G N 0.048 108.832 108.800 -0.027 0.000 2.634 208 G HA2 -0.406 3.579 3.960 0.042 0.000 0.318 208 G HA3 -0.406 3.579 3.960 0.042 0.000 0.318 208 G C 1.035 175.927 174.900 -0.013 0.000 1.207 208 G CA 1.880 46.967 45.100 -0.021 0.000 0.987 208 G HN 1.420 nan 8.290 nan 0.000 0.547 209 V N -1.483 118.421 119.914 -0.017 0.000 2.913 209 V HA 0.134 4.279 4.120 0.042 0.000 0.260 209 V C 1.299 177.387 176.094 -0.010 0.000 1.098 209 V CA 2.452 64.745 62.300 -0.013 0.000 1.121 209 V CB -1.006 30.807 31.823 -0.017 0.000 0.714 209 V HN 1.049 nan 8.190 nan 0.000 0.487 210 Q N 0.254 120.046 119.800 -0.012 0.000 2.431 210 Q HA -0.184 4.181 4.340 0.042 0.000 0.344 210 Q C -0.564 175.434 176.000 -0.003 0.000 1.384 210 Q CA 0.648 56.447 55.803 -0.006 0.000 0.984 210 Q CB -0.949 27.787 28.738 -0.003 0.000 1.204 210 Q HN 0.667 nan 8.270 nan 0.000 0.392 211 K N 1.426 121.825 120.400 -0.003 0.000 2.354 211 K HA 0.366 4.711 4.320 0.042 0.000 0.257 211 K C 0.207 176.811 176.600 0.007 0.000 1.062 211 K CA -0.293 55.994 56.287 0.000 0.000 0.971 211 K CB 0.636 33.133 32.500 -0.005 0.000 1.305 211 K HN 0.224 nan 8.250 nan 0.000 0.449 212 M N 1.420 121.026 119.600 0.009 0.000 2.103 212 M HA 0.059 4.564 4.480 0.042 0.000 0.291 212 M C 1.127 177.437 176.300 0.016 0.000 1.216 212 M CA 0.431 55.740 55.300 0.015 0.000 1.132 212 M CB 0.158 32.766 32.600 0.013 0.000 1.396 212 M HN 0.575 nan 8.290 nan 0.000 0.479 213 N N -2.161 116.551 118.700 0.020 0.000 2.887 213 N HA -0.188 4.577 4.740 0.042 0.000 0.219 213 N C 0.170 175.694 175.510 0.023 0.000 0.855 213 N CA 1.327 54.390 53.050 0.020 0.000 1.164 213 N CB -1.388 37.107 38.487 0.014 0.000 0.969 213 N HN 0.722 nan 8.380 nan 0.000 0.610 214 S N 1.506 117.218 115.700 0.020 0.000 2.549 214 S HA 0.303 4.798 4.470 0.042 0.000 0.286 214 S C 0.022 174.642 174.600 0.034 0.000 1.314 214 S CA 0.266 58.476 58.200 0.018 0.000 1.062 214 S CB 0.510 63.714 63.200 0.006 0.000 0.865 214 S HN 0.164 nan 8.310 nan 0.000 0.498 215 K N 2.705 123.124 120.400 0.031 0.000 2.464 215 K HA 0.374 4.719 4.320 0.042 0.000 0.253 215 K C -1.169 175.453 176.600 0.037 0.000 0.933 215 K CA -0.786 55.534 56.287 0.055 0.000 0.801 215 K CB 2.138 34.672 32.500 0.057 0.000 1.271 215 K HN 0.487 nan 8.250 nan 0.000 0.430 216 T N 1.649 116.241 114.554 0.064 0.000 2.758 216 T HA 0.351 4.726 4.350 0.042 0.000 0.285 216 T C -0.503 174.235 174.700 0.062 0.000 0.981 216 T CA -0.592 61.520 62.100 0.021 0.000 0.965 216 T CB 1.016 69.852 68.868 -0.054 0.000 0.927 216 T HN 0.154 nan 8.240 nan 0.000 0.448 217 V N 4.256 124.194 119.914 0.039 0.000 2.495 217 V HA 0.652 4.797 4.120 0.042 0.000 0.298 217 V C 0.293 176.415 176.094 0.046 0.000 1.031 217 V CA -0.929 61.404 62.300 0.055 0.000 0.871 217 V CB 1.801 33.656 31.823 0.053 0.000 0.988 217 V HN 1.071 nan 8.190 nan 0.000 0.432 218 T N 0.686 115.274 114.554 0.058 0.000 2.841 218 T HA 0.727 5.102 4.350 0.042 0.000 0.283 218 T C -0.437 174.304 174.700 0.069 0.000 1.000 218 T CA -0.768 61.361 62.100 0.049 0.000 0.977 218 T CB 1.772 70.664 68.868 0.040 0.000 0.979 218 T HN 0.601 nan 8.240 nan 0.000 0.446 219 S N 1.243 116.984 115.700 0.068 0.000 2.614 219 S HA 0.630 5.125 4.470 0.042 0.000 0.288 219 S C -0.986 173.661 174.600 0.078 0.000 1.137 219 S CA -0.520 57.740 58.200 0.099 0.000 0.992 219 S CB 1.341 64.613 63.200 0.120 0.000 1.026 219 S HN 0.823 nan 8.310 nan 0.000 0.486 220 T N 6.188 120.786 114.554 0.073 0.000 2.786 220 T HA 0.521 4.896 4.350 0.042 0.000 0.283 220 T C -0.808 173.905 174.700 0.021 0.000 0.992 220 T CA -0.584 61.533 62.100 0.029 0.000 0.954 220 T CB 0.904 69.765 68.868 -0.012 0.000 0.934 220 T HN 0.537 nan 8.240 nan 0.000 0.440 221 M N 4.854 124.475 119.600 0.035 0.000 2.190 221 M HA 0.516 5.021 4.480 0.042 0.000 0.312 221 M C -1.011 175.303 176.300 0.024 0.000 0.990 221 M CA -0.469 54.864 55.300 0.056 0.000 0.927 221 M CB 1.242 33.924 32.600 0.137 0.000 1.571 221 M HN 0.412 nan 8.290 nan 0.000 0.427 222 L N 1.091 122.298 121.223 -0.027 0.000 2.341 222 L HA 0.915 5.280 4.340 0.042 0.000 0.267 222 L C 1.053 177.943 176.870 0.033 0.000 1.009 222 L CA -0.648 54.180 54.840 -0.021 0.000 0.819 222 L CB 1.911 43.922 42.059 -0.080 0.000 1.323 222 L HN 0.914 nan 8.230 nan 0.000 0.425 223 G N 0.957 109.781 108.800 0.040 0.000 2.574 223 G HA2 -0.319 3.666 3.960 0.042 0.000 0.286 223 G HA3 -0.319 3.666 3.960 0.042 0.000 0.286 223 G C 0.874 175.841 174.900 0.111 0.000 1.212 223 G CA 0.692 45.832 45.100 0.067 0.000 0.979 223 G HN 0.959 nan 8.290 nan 0.000 0.557 224 V N -2.445 117.555 119.914 0.144 0.000 2.720 224 V HA 0.078 4.224 4.120 0.042 0.000 0.256 224 V C 2.473 178.632 176.094 0.109 0.000 1.082 224 V CA 2.793 65.158 62.300 0.108 0.000 1.101 224 V CB -0.841 31.029 31.823 0.078 0.000 0.693 224 V HN 0.597 nan 8.190 nan 0.000 0.479 225 F N 0.810 120.737 119.950 -0.039 0.000 2.293 225 F HA 0.102 4.656 4.527 0.044 0.000 0.300 225 F C 2.668 178.459 175.800 -0.014 0.000 1.086 225 F CA 1.885 59.855 58.000 -0.049 0.000 1.375 225 F CB -0.319 38.606 39.000 -0.125 0.000 1.045 225 F HN 0.106 nan 8.300 nan 0.000 0.516 226 R N -0.041 120.555 120.500 0.161 0.000 2.105 226 R HA -0.028 4.337 4.340 0.042 0.000 0.214 226 R C 2.114 178.446 176.300 0.055 0.000 1.091 226 R CA 0.726 56.882 56.100 0.094 0.000 1.007 226 R CB 0.059 30.401 30.300 0.071 0.000 0.912 226 R HN 0.026 nan 8.270 nan 0.000 0.450 227 E N 0.882 121.110 120.200 0.046 0.000 2.028 227 E HA -0.113 4.262 4.350 0.042 0.000 0.190 227 E C 0.013 176.619 176.600 0.009 0.000 0.984 227 E CA 0.742 57.157 56.400 0.025 0.000 0.800 227 E CB -0.304 29.410 29.700 0.024 0.000 0.758 227 E HN 0.244 nan 8.360 nan 0.000 0.448 228 D N 1.312 121.710 120.400 -0.004 0.000 2.316 228 D HA 0.036 4.701 4.640 0.042 0.000 0.245 228 D C -1.522 174.756 176.300 -0.037 0.000 1.171 228 D CA -2.080 51.905 54.000 -0.026 0.000 0.856 228 D CB 1.604 42.376 40.800 -0.046 0.000 1.090 228 D HN -0.137 nan 8.370 nan 0.000 0.476 229 P HA -0.119 nan 4.420 nan 0.000 0.219 229 P C 0.917 178.194 177.300 -0.038 0.000 1.150 229 P CA 0.879 63.966 63.100 -0.022 0.000 0.814 229 P CB 0.646 32.339 31.700 -0.012 0.000 0.787 230 K N -0.364 120.007 120.400 -0.048 0.000 2.026 230 K HA -0.058 4.287 4.320 0.042 0.000 0.208 230 K C 2.276 178.820 176.600 -0.093 0.000 1.048 230 K CA 1.793 58.046 56.287 -0.058 0.000 0.929 230 K CB -0.885 31.583 32.500 -0.053 0.000 0.713 230 K HN 0.117 nan 8.250 nan 0.000 0.439 231 T N 1.026 115.497 114.554 -0.139 0.000 2.652 231 T HA -0.173 4.202 4.350 0.042 0.000 0.267 231 T C 1.900 176.420 174.700 -0.301 0.000 1.039 231 T CA 1.253 63.190 62.100 -0.272 0.000 1.153 231 T CB -0.162 68.491 68.868 -0.358 0.000 0.863 231 T HN 0.250 nan 8.240 nan 0.000 0.428 232 R N 0.720 121.111 120.500 -0.182 0.000 2.096 232 R HA -0.073 4.292 4.340 0.042 0.000 0.235 232 R C 2.509 178.831 176.300 0.037 0.000 1.127 232 R CA 1.306 57.384 56.100 -0.036 0.000 0.968 232 R CB -0.133 30.192 30.300 0.042 0.000 0.861 232 R HN 0.448 nan 8.270 nan 0.000 0.440 233 E N 0.400 120.594 120.200 -0.010 0.000 2.106 233 E HA -0.234 4.141 4.350 0.042 0.000 0.192 233 E C 1.713 178.303 176.600 -0.016 0.000 0.984 233 E CA 1.186 57.581 56.400 -0.008 0.000 0.806 233 E CB 0.074 29.762 29.700 -0.020 0.000 0.750 233 E HN 0.422 nan 8.360 nan 0.000 0.458 234 E N -0.238 119.944 120.200 -0.030 0.000 2.031 234 E HA -0.204 4.171 4.350 0.042 0.000 0.193 234 E C 2.040 178.655 176.600 0.024 0.000 0.994 234 E CA 1.050 57.434 56.400 -0.026 0.000 0.800 234 E CB -0.330 29.336 29.700 -0.056 0.000 0.752 234 E HN 0.217 nan 8.360 nan 0.000 0.447 235 F N 1.255 121.136 119.950 -0.114 0.000 2.069 235 F HA -0.218 4.333 4.527 0.041 0.000 0.298 235 F C 1.928 177.732 175.800 0.006 0.000 1.113 235 F CA 1.132 59.123 58.000 -0.016 0.000 1.214 235 F CB -0.479 38.564 39.000 0.072 0.000 0.978 235 F HN 0.101 nan 8.300 nan 0.000 0.474 236 L N 0.293 121.435 121.223 -0.135 0.000 2.187 236 L HA -0.183 4.182 4.340 0.042 0.000 0.213 236 L C 2.402 179.142 176.870 -0.218 0.000 1.100 236 L CA 2.112 56.805 54.840 -0.246 0.000 0.765 236 L CB -1.639 40.384 42.059 -0.060 0.000 0.904 236 L HN 0.239 nan 8.230 nan 0.000 0.437 237 T N -1.365 113.105 114.554 -0.140 0.000 2.852 237 T HA -0.047 4.328 4.350 0.042 0.000 0.256 237 T C 1.752 176.371 174.700 -0.135 0.000 1.038 237 T CA 0.420 62.451 62.100 -0.115 0.000 1.141 237 T CB -0.110 68.715 68.868 -0.071 0.000 0.869 237 T HN 0.028 nan 8.240 nan 0.000 0.439 238 L N 1.784 122.933 121.223 -0.124 0.000 2.353 238 L HA 0.106 4.471 4.340 0.042 0.000 0.220 238 L C 2.073 178.842 176.870 -0.169 0.000 1.133 238 L CA 1.148 55.924 54.840 -0.106 0.000 0.798 238 L CB -0.858 41.177 42.059 -0.040 0.000 0.922 238 L HN 0.469 nan 8.230 nan 0.000 0.445 239 I N -4.322 116.064 120.570 -0.307 0.000 3.728 239 I HA 0.083 4.278 4.170 0.042 0.000 0.307 239 I C 1.350 177.222 176.117 -0.409 0.000 1.276 239 I CA -0.144 60.903 61.300 -0.421 0.000 1.285 239 I CB -0.135 37.444 38.000 -0.702 0.000 1.038 239 I HN -0.068 nan 8.210 nan 0.000 0.445 240 R N 2.203 122.539 120.500 -0.274 0.000 2.707 240 R HA 0.241 4.606 4.340 0.042 0.000 0.270 240 R C 0.928 177.145 176.300 -0.138 0.000 1.083 240 R CA 0.691 56.672 56.100 -0.198 0.000 1.182 240 R CB 0.716 30.931 30.300 -0.141 0.000 1.084 240 R HN 0.604 nan 8.270 nan 0.000 0.528 241 S N 0.000 115.641 115.700 -0.098 0.000 2.498 241 S HA 0.000 4.495 4.470 0.042 0.000 0.327 241 S CA 0.000 58.164 58.200 -0.059 0.000 1.107 241 S CB 0.000 63.173 63.200 -0.044 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517