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_D 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 0.000 176.302 176.300 0.004 0.000 0.893 48 R CA 0.000 56.101 56.100 0.001 0.000 0.921 48 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 49 P HA 0.360 nan 4.420 nan 0.000 0.272 49 P C -0.430 176.883 177.300 0.022 0.000 1.223 49 P CA -0.644 62.469 63.100 0.022 0.000 0.784 49 P CB 0.761 32.470 31.700 0.014 0.000 0.923 50 R N 0.714 121.238 120.500 0.041 0.000 2.784 50 R HA 0.275 4.616 4.340 0.001 0.000 0.266 50 R C 0.345 176.662 176.300 0.029 0.000 1.044 50 R CA 0.218 56.340 56.100 0.037 0.000 1.151 50 R CB 0.261 30.605 30.300 0.074 0.000 1.037 50 R HN 0.795 nan 8.270 nan 0.000 0.478 51 S N 0.324 116.039 115.700 0.024 0.000 2.667 51 S HA 0.246 4.717 4.470 0.001 0.000 0.292 51 S C 0.284 174.900 174.600 0.025 0.000 1.126 51 S CA -1.012 57.200 58.200 0.020 0.000 0.881 51 S CB 1.787 64.996 63.200 0.015 0.000 1.132 51 S HN 0.616 nan 8.310 nan 0.000 0.492 52 E N 1.189 121.403 120.200 0.024 0.000 2.153 52 E HA -0.124 4.226 4.350 0.001 0.000 0.194 52 E C 1.627 178.245 176.600 0.031 0.000 0.988 52 E CA 1.422 57.839 56.400 0.029 0.000 0.811 52 E CB -0.279 29.437 29.700 0.026 0.000 0.746 52 E HN 0.790 nan 8.360 nan 0.000 0.466 53 E N 0.661 120.876 120.200 0.025 0.000 2.047 53 E HA -0.160 4.190 4.350 0.001 0.000 0.191 53 E C 1.715 178.332 176.600 0.028 0.000 0.987 53 E CA 0.917 57.332 56.400 0.025 0.000 0.799 53 E CB -0.052 29.659 29.700 0.018 0.000 0.752 53 E HN 0.237 nan 8.360 nan 0.000 0.449 54 D N 0.912 121.326 120.400 0.024 0.000 2.123 54 D HA -0.145 4.496 4.640 0.001 0.000 0.196 54 D C 1.653 177.972 176.300 0.033 0.000 0.992 54 D CA 0.870 54.884 54.000 0.023 0.000 0.833 54 D CB -0.289 40.523 40.800 0.019 0.000 0.954 54 D HN 0.127 nan 8.370 nan 0.000 0.455 55 N N 1.045 119.770 118.700 0.041 0.000 2.188 55 N HA -0.115 4.625 4.740 0.001 0.000 0.184 55 N C 1.708 177.256 175.510 0.064 0.000 1.018 55 N CA 0.637 53.719 53.050 0.053 0.000 0.858 55 N CB -0.209 38.313 38.487 0.058 0.000 0.989 55 N HN 0.449 nan 8.380 nan 0.000 0.426 56 E N 0.700 120.937 120.200 0.061 0.000 2.047 56 E HA -0.038 4.313 4.350 0.001 0.000 0.191 56 E C 2.065 178.710 176.600 0.075 0.000 0.987 56 E CA 0.569 57.014 56.400 0.074 0.000 0.799 56 E CB -0.083 29.652 29.700 0.057 0.000 0.752 56 E HN 0.281 nan 8.360 nan 0.000 0.449 57 L N 1.166 122.420 121.223 0.052 0.000 2.083 57 L HA -0.165 4.176 4.340 0.001 0.000 0.209 57 L C 1.969 178.861 176.870 0.038 0.000 1.083 57 L CA 0.804 55.670 54.840 0.043 0.000 0.752 57 L CB -0.410 41.665 42.059 0.027 0.000 0.899 57 L HN 0.135 nan 8.230 nan 0.000 0.433 58 N N -0.147 118.572 118.700 0.032 0.000 2.422 58 N HA -0.053 4.688 4.740 0.001 0.000 0.181 58 N C 1.787 177.301 175.510 0.007 0.000 1.080 58 N CA 0.390 53.448 53.050 0.014 0.000 0.893 58 N CB 0.227 38.720 38.487 0.010 0.000 0.973 58 N HN 0.163 nan 8.380 nan 0.000 0.456 59 L N 2.324 123.574 121.223 0.045 0.000 2.012 59 L HA -0.049 4.292 4.340 0.001 0.000 0.210 59 L C -0.884 175.919 176.870 -0.111 0.000 1.073 59 L CA 2.071 56.934 54.840 0.038 0.000 0.748 59 L CB -1.320 40.855 42.059 0.194 0.000 0.891 59 L HN 0.008 nan 8.230 nan 0.000 0.431 60 P HA -0.110 nan 4.420 nan 0.000 0.215 60 P C 0.993 178.180 177.300 -0.189 0.000 1.153 60 P CA 1.630 64.650 63.100 -0.133 0.000 0.853 60 P CB -0.103 31.642 31.700 0.074 0.000 0.788 61 N N -1.045 117.589 118.700 -0.109 0.000 2.142 61 N HA -0.089 4.651 4.740 0.001 0.000 0.186 61 N C 1.648 177.064 175.510 -0.157 0.000 1.023 61 N CA 0.934 53.918 53.050 -0.110 0.000 0.852 61 N CB -0.951 37.493 38.487 -0.071 0.000 0.998 61 N HN 0.080 nan 8.380 nan 0.000 0.424 62 L N 0.360 121.492 121.223 -0.152 0.000 1.994 62 L HA -0.164 4.177 4.340 0.001 0.000 0.208 62 L C 2.422 179.187 176.870 -0.175 0.000 1.071 62 L CA 1.312 56.060 54.840 -0.153 0.000 0.745 62 L CB -0.648 41.389 42.059 -0.037 0.000 0.892 62 L HN 0.203 nan 8.230 nan 0.000 0.431 63 A N -0.034 122.591 122.820 -0.326 0.000 1.917 63 A HA -0.256 4.065 4.320 0.001 0.000 0.219 63 A C 2.504 179.895 177.584 -0.321 0.000 1.182 63 A CA 2.036 53.761 52.037 -0.520 0.000 0.633 63 A CB -0.827 17.313 19.000 -1.434 0.000 0.819 63 A HN 0.451 nan 8.150 nan 0.000 0.448 64 A N -0.345 122.312 122.820 -0.272 0.000 1.902 64 A HA 0.161 4.481 4.320 0.001 0.000 0.217 64 A C 2.504 180.012 177.584 -0.127 0.000 1.181 64 A CA 2.133 54.077 52.037 -0.156 0.000 0.623 64 A CB -0.976 17.954 19.000 -0.117 0.000 0.818 64 A HN 1.089 nan 8.150 nan 0.000 0.443 65 A N -1.558 121.155 122.820 -0.178 0.000 1.898 65 A HA -0.067 4.253 4.320 0.001 0.000 0.216 65 A C 2.102 179.560 177.584 -0.210 0.000 1.181 65 A CA 1.423 53.329 52.037 -0.218 0.000 0.620 65 A CB -0.786 18.021 19.000 -0.321 0.000 0.819 65 A HN 0.620 nan 8.150 nan 0.000 0.442 66 Y N -0.493 119.750 120.300 -0.096 0.000 2.242 66 Y HA -0.150 4.400 4.550 0.001 0.000 0.291 66 Y C 3.166 179.028 175.900 -0.062 0.000 1.137 66 Y CA 1.226 59.283 58.100 -0.073 0.000 1.181 66 Y CB -0.054 38.352 38.460 -0.091 0.000 0.989 66 Y HN 0.393 nan 8.280 nan 0.000 0.527 67 S N -0.868 114.867 115.700 0.059 0.000 2.382 67 S HA -0.234 4.237 4.470 0.001 0.000 0.228 67 S C 2.360 176.973 174.600 0.021 0.000 1.027 67 S CA 1.478 59.694 58.200 0.028 0.000 0.991 67 S CB -0.583 62.612 63.200 -0.008 0.000 0.823 67 S HN 0.461 nan 8.310 nan 0.000 0.469 68 S N 0.642 116.340 115.700 -0.004 0.000 2.368 68 S HA -0.003 4.468 4.470 0.001 0.000 0.224 68 S C 1.809 176.414 174.600 0.008 0.000 1.029 68 S CA 1.272 59.468 58.200 -0.008 0.000 0.988 68 S CB -0.561 62.619 63.200 -0.034 0.000 0.838 68 S HN 0.618 nan 8.310 nan 0.000 0.462 69 I N 1.313 121.894 120.570 0.019 0.000 2.226 69 I HA -0.183 3.988 4.170 0.001 0.000 0.245 69 I C 2.247 178.398 176.117 0.056 0.000 1.100 69 I CA 1.063 62.389 61.300 0.044 0.000 1.374 69 I CB -0.386 37.667 38.000 0.089 0.000 1.057 69 I HN 0.325 nan 8.210 nan 0.000 0.413 70 L N 0.139 121.400 121.223 0.064 0.000 2.012 70 L HA -0.227 4.114 4.340 0.001 0.000 0.210 70 L C 2.806 179.697 176.870 0.036 0.000 1.073 70 L CA 1.529 56.400 54.840 0.051 0.000 0.748 70 L CB -0.616 41.473 42.059 0.049 0.000 0.891 70 L HN 0.185 nan 8.230 nan 0.000 0.431 71 R N -0.478 120.039 120.500 0.029 0.000 2.081 71 R HA -0.101 4.240 4.340 0.001 0.000 0.235 71 R C 2.385 178.696 176.300 0.020 0.000 1.131 71 R CA 1.587 57.700 56.100 0.022 0.000 0.960 71 R CB -0.370 29.940 30.300 0.017 0.000 0.856 71 R HN 0.267 nan 8.270 nan 0.000 0.436 72 S N 1.066 116.778 115.700 0.019 0.000 2.469 72 S HA -0.028 4.442 4.470 0.001 0.000 0.238 72 S C 1.739 176.352 174.600 0.022 0.000 0.998 72 S CA 0.781 58.992 58.200 0.018 0.000 0.957 72 S CB -0.027 63.182 63.200 0.014 0.000 0.764 72 S HN 0.248 nan 8.310 nan 0.000 0.514 73 L N -0.039 121.200 121.223 0.027 0.000 2.477 73 L HA 0.236 4.577 4.340 0.001 0.000 0.220 73 L C 1.789 178.674 176.870 0.024 0.000 1.106 73 L CA 0.547 55.405 54.840 0.029 0.000 0.851 73 L CB -0.116 41.965 42.059 0.036 0.000 0.994 73 L HN 0.499 nan 8.230 nan 0.000 0.462 74 G N -0.772 108.041 108.800 0.022 0.000 2.184 74 G HA2 -0.168 3.792 3.960 0.001 0.000 0.206 74 G HA3 -0.168 3.792 3.960 0.001 0.000 0.206 74 G C 0.186 175.097 174.900 0.019 0.000 0.995 74 G CA -0.449 44.662 45.100 0.019 0.000 0.651 74 G HN 0.172 nan 8.290 nan 0.000 0.511 75 E N 0.463 120.677 120.200 0.022 0.000 2.312 75 E HA 0.465 4.815 4.350 0.001 0.000 0.259 75 E C -0.703 175.910 176.600 0.022 0.000 1.122 75 E CA -0.355 56.058 56.400 0.022 0.000 0.922 75 E CB 1.180 30.895 29.700 0.025 0.000 1.109 75 E HN 0.225 nan 8.360 nan 0.000 0.442 76 D N 0.855 121.267 120.400 0.021 0.000 2.441 76 D HA 0.246 4.887 4.640 0.001 0.000 0.231 76 D C -2.123 174.192 176.300 0.026 0.000 1.073 76 D CA -2.213 51.800 54.000 0.022 0.000 0.850 76 D CB 1.305 42.117 40.800 0.019 0.000 1.062 76 D HN -0.093 nan 8.370 nan 0.000 0.524 77 P HA -0.114 nan 4.420 nan 0.000 0.229 77 P C 0.893 178.216 177.300 0.039 0.000 1.150 77 P CA 0.799 63.921 63.100 0.037 0.000 0.765 77 P CB 0.320 32.043 31.700 0.039 0.000 0.783 78 Q N -1.341 118.478 119.800 0.032 0.000 2.302 78 Q HA 0.024 4.365 4.340 0.001 0.000 0.202 78 Q C 1.084 177.099 176.000 0.026 0.000 0.936 78 Q CA 0.309 56.130 55.803 0.031 0.000 0.886 78 Q CB -0.420 28.333 28.738 0.026 0.000 0.986 78 Q HN 0.284 nan 8.270 nan 0.000 0.487 79 R N 2.122 122.636 120.500 0.023 0.000 2.538 79 R HA -0.157 4.183 4.340 0.001 0.000 0.273 79 R C 1.119 177.430 176.300 0.019 0.000 0.967 79 R CA 0.324 56.435 56.100 0.018 0.000 1.101 79 R CB 0.587 30.898 30.300 0.017 0.000 0.908 79 R HN 0.112 nan 8.270 nan 0.000 0.411 80 Q N 3.630 123.438 119.800 0.014 0.000 2.028 80 Q HA -0.190 4.151 4.340 0.001 0.000 0.213 80 Q C 1.559 177.567 176.000 0.013 0.000 1.017 80 Q CA 2.786 58.596 55.803 0.012 0.000 0.875 80 Q CB -0.827 27.915 28.738 0.008 0.000 0.962 80 Q HN 0.904 nan 8.270 nan 0.000 0.413 81 G N -1.209 107.597 108.800 0.011 0.000 2.956 81 G HA2 0.049 4.009 3.960 0.001 0.000 0.207 81 G HA3 0.049 4.009 3.960 0.001 0.000 0.207 81 G C 0.710 175.618 174.900 0.014 0.000 1.162 81 G CA 0.278 45.384 45.100 0.010 0.000 0.796 81 G HN 0.325 nan 8.290 nan 0.000 0.527 82 L N -0.318 120.917 121.223 0.021 0.000 2.817 82 L HA 0.471 4.812 4.340 0.001 0.000 0.248 82 L C 2.252 179.148 176.870 0.044 0.000 1.133 82 L CA 0.256 55.112 54.840 0.027 0.000 0.935 82 L CB 0.027 42.102 42.059 0.026 0.000 1.266 82 L HN 0.095 nan 8.230 nan 0.000 0.535 83 L N -0.308 120.943 121.223 0.046 0.000 1.971 83 L HA -0.265 4.076 4.340 0.001 0.000 0.215 83 L C 1.785 178.721 176.870 0.110 0.000 1.072 83 L CA 1.624 56.504 54.840 0.067 0.000 0.758 83 L CB -0.357 41.731 42.059 0.048 0.000 0.889 83 L HN 0.216 nan 8.230 nan 0.000 0.433 84 K N -0.975 119.482 120.400 0.096 0.000 2.487 84 K HA 0.031 4.352 4.320 0.001 0.000 0.192 84 K C 1.749 178.441 176.600 0.154 0.000 1.027 84 K CA 0.377 56.752 56.287 0.147 0.000 1.054 84 K CB 0.071 32.614 32.500 0.072 0.000 0.824 84 K HN 0.309 nan 8.250 nan 0.000 0.510 85 T N 1.897 116.504 114.554 0.088 0.000 2.684 85 T HA -0.089 4.261 4.350 0.001 0.000 0.267 85 T C -1.035 173.666 174.700 0.001 0.000 1.036 85 T CA 1.109 63.226 62.100 0.028 0.000 1.148 85 T CB -0.865 68.006 68.868 0.005 0.000 0.863 85 T HN 0.131 nan 8.240 nan 0.000 0.436 86 P HA -0.089 nan 4.420 nan 0.000 0.217 86 P C 0.528 177.704 177.300 -0.207 0.000 1.148 86 P CA 1.076 64.129 63.100 -0.079 0.000 0.828 86 P CB -0.149 31.482 31.700 -0.116 0.000 0.783 87 W N -1.005 120.295 121.300 0.001 0.000 2.539 87 W HA 0.153 4.814 4.660 0.002 0.000 0.281 87 W C 2.539 179.026 176.519 -0.053 0.000 1.220 87 W CA 0.346 57.686 57.345 -0.007 0.000 1.332 87 W CB -0.617 28.838 29.460 -0.009 0.000 1.095 87 W HN -0.204 nan 8.180 nan 0.000 0.571 88 R N 0.265 120.838 120.500 0.122 0.000 2.075 88 R HA -0.070 4.271 4.340 0.001 0.000 0.232 88 R C 2.319 178.545 176.300 -0.125 0.000 1.126 88 R CA 1.498 57.597 56.100 -0.002 0.000 0.963 88 R CB -0.797 29.493 30.300 -0.016 0.000 0.858 88 R HN 0.135 nan 8.270 nan 0.000 0.435 89 A N 1.261 123.946 122.820 -0.225 0.000 1.873 89 A HA -0.097 4.224 4.320 0.001 0.000 0.215 89 A C 2.369 179.693 177.584 -0.432 0.000 1.186 89 A CA 1.634 53.381 52.037 -0.482 0.000 0.616 89 A CB -0.658 17.805 19.000 -0.895 0.000 0.823 89 A HN 0.386 nan 8.150 nan 0.000 0.442 90 A N -0.895 121.802 122.820 -0.205 0.000 1.877 90 A HA -0.113 4.208 4.320 0.001 0.000 0.216 90 A C 2.315 179.901 177.584 0.004 0.000 1.186 90 A CA 2.392 54.464 52.037 0.058 0.000 0.620 90 A CB -1.402 17.621 19.000 0.038 0.000 0.822 90 A HN 0.429 nan 8.150 nan 0.000 0.443 91 T N 0.311 114.857 114.554 -0.013 0.000 2.788 91 T HA -0.024 4.327 4.350 0.001 0.000 0.268 91 T C 2.176 176.800 174.700 -0.128 0.000 1.044 91 T CA 1.570 63.661 62.100 -0.016 0.000 1.139 91 T CB -0.436 68.438 68.868 0.010 0.000 0.867 91 T HN 0.606 nan 8.240 nan 0.000 0.454 92 A N 1.309 123.972 122.820 -0.262 0.000 1.873 92 A HA -0.050 4.271 4.320 0.001 0.000 0.215 92 A C 2.235 179.306 177.584 -0.855 0.000 1.186 92 A CA 1.775 53.457 52.037 -0.591 0.000 0.616 92 A CB -0.651 18.029 19.000 -0.533 0.000 0.823 92 A HN 0.399 nan 8.150 nan 0.000 0.442 93 M N -0.004 119.368 119.600 -0.380 0.000 2.213 93 M HA -0.148 4.333 4.480 0.001 0.000 0.263 93 M C 2.037 178.336 176.300 -0.002 0.000 1.062 93 M CA 1.685 56.938 55.300 -0.079 0.000 1.105 93 M CB -0.641 32.071 32.600 0.185 0.000 1.385 93 M HN 0.526 nan 8.290 nan 0.000 0.417 94 Q N -1.687 118.109 119.800 -0.007 0.000 2.167 94 Q HA -0.159 4.182 4.340 0.001 0.000 0.202 94 Q C 1.996 178.019 176.000 0.037 0.000 0.970 94 Q CA 1.615 57.448 55.803 0.050 0.000 0.855 94 Q CB -0.352 28.423 28.738 0.061 0.000 0.911 94 Q HN 0.594 nan 8.270 nan 0.000 0.438 95 F N 0.188 120.036 119.950 -0.170 0.000 2.163 95 F HA -0.122 4.405 4.527 0.001 0.000 0.297 95 F C 1.585 177.389 175.800 0.007 0.000 1.094 95 F CA 1.189 59.112 58.000 -0.128 0.000 1.290 95 F CB -0.107 38.760 39.000 -0.223 0.000 1.017 95 F HN -0.028 nan 8.300 nan 0.000 0.483 96 F N -0.078 119.942 119.950 0.117 0.000 2.333 96 F HA -0.175 4.353 4.527 0.002 0.000 0.300 96 F C 1.953 177.682 175.800 -0.119 0.000 1.083 96 F CA 0.935 58.939 58.000 0.008 0.000 1.395 96 F CB -0.552 38.486 39.000 0.063 0.000 1.056 96 F HN 0.055 nan 8.300 nan 0.000 0.529 97 T N -2.580 112.011 114.554 0.062 0.000 3.215 97 T HA 0.087 4.437 4.350 0.001 0.000 0.271 97 T C 1.184 175.785 174.700 -0.165 0.000 1.012 97 T CA -0.542 61.505 62.100 -0.088 0.000 0.899 97 T CB -0.265 68.677 68.868 0.124 0.000 1.089 97 T HN 0.350 nan 8.240 nan 0.000 0.552 98 K N 0.983 121.265 120.400 -0.197 0.000 2.519 98 K HA 0.073 4.393 4.320 0.001 0.000 0.196 98 K C 2.081 178.561 176.600 -0.200 0.000 1.041 98 K CA 1.019 57.192 56.287 -0.191 0.000 0.954 98 K CB -0.675 31.636 32.500 -0.315 0.000 0.774 98 K HN 0.334 nan 8.250 nan 0.000 0.480 99 G N 0.664 109.286 108.800 -0.297 0.000 2.443 99 G HA2 -0.203 3.758 3.960 0.001 0.000 0.219 99 G HA3 -0.203 3.758 3.960 0.001 0.000 0.219 99 G C 0.964 175.743 174.900 -0.202 0.000 1.131 99 G CA 0.302 45.226 45.100 -0.294 0.000 0.775 99 G HN 0.418 nan 8.290 nan 0.000 0.547 100 Y N 1.097 121.359 120.300 -0.064 0.000 2.403 100 Y HA -0.119 4.432 4.550 0.001 0.000 0.291 100 Y C 2.929 178.800 175.900 -0.049 0.000 1.143 100 Y CA 1.098 59.172 58.100 -0.044 0.000 1.257 100 Y CB 0.137 38.587 38.460 -0.017 0.000 0.984 100 Y HN 0.371 nan 8.280 nan 0.000 0.550 101 Q N 0.775 120.622 119.800 0.079 0.000 2.247 101 Q HA 0.163 4.504 4.340 0.001 0.000 0.205 101 Q C -0.603 175.390 176.000 -0.010 0.000 0.896 101 Q CA 0.254 56.077 55.803 0.033 0.000 0.950 101 Q CB 0.052 28.804 28.738 0.023 0.000 1.054 101 Q HN 0.441 nan 8.270 nan 0.000 0.482 102 E N 0.480 120.658 120.200 -0.036 0.000 2.369 102 E HA 0.447 4.797 4.350 0.001 0.000 0.270 102 E C -1.443 175.108 176.600 -0.081 0.000 0.909 102 E CA -0.721 55.638 56.400 -0.069 0.000 0.775 102 E CB 2.391 32.025 29.700 -0.110 0.000 1.270 102 E HN 0.022 nan 8.360 nan 0.000 0.445 103 T N 1.202 115.709 114.554 -0.077 0.000 2.881 103 T HA 0.211 4.562 4.350 0.001 0.000 0.290 103 T C 0.567 175.214 174.700 -0.088 0.000 1.000 103 T CA -0.527 61.529 62.100 -0.074 0.000 0.978 103 T CB 0.998 69.849 68.868 -0.029 0.000 0.997 103 T HN 0.489 nan 8.240 nan 0.000 0.443 104 I N 4.473 124.979 120.570 -0.106 0.000 2.315 104 I HA -0.133 4.038 4.170 0.001 0.000 0.251 104 I C 2.304 178.406 176.117 -0.026 0.000 1.125 104 I CA 1.830 63.087 61.300 -0.072 0.000 1.392 104 I CB -0.343 37.666 38.000 0.014 0.000 1.065 104 I HN 0.753 nan 8.210 nan 0.000 0.424 105 S N 0.721 116.412 115.700 -0.014 0.000 2.378 105 S HA -0.293 4.177 4.470 0.001 0.000 0.229 105 S C 1.695 176.288 174.600 -0.012 0.000 1.052 105 S CA 1.865 60.061 58.200 -0.006 0.000 1.084 105 S CB -0.767 62.431 63.200 -0.004 0.000 0.950 105 S HN 0.580 nan 8.310 nan 0.000 0.440 106 D N 1.097 121.485 120.400 -0.020 0.000 2.108 106 D HA -0.111 4.530 4.640 0.001 0.000 0.190 106 D C 2.176 178.466 176.300 -0.017 0.000 0.995 106 D CA 1.496 55.484 54.000 -0.018 0.000 0.834 106 D CB -0.707 40.078 40.800 -0.025 0.000 0.967 106 D HN 0.311 nan 8.370 nan 0.000 0.446 107 V N 1.316 121.215 119.914 -0.026 0.000 2.427 107 V HA -0.171 3.950 4.120 0.001 0.000 0.248 107 V C 2.474 178.559 176.094 -0.016 0.000 1.051 107 V CA 0.841 63.128 62.300 -0.022 0.000 1.048 107 V CB -0.488 31.315 31.823 -0.033 0.000 0.666 107 V HN 0.113 nan 8.190 nan 0.000 0.456 108 L N 0.455 121.671 121.223 -0.013 0.000 2.675 108 L HA 0.066 4.406 4.340 0.001 0.000 0.238 108 L C 1.454 178.319 176.870 -0.008 0.000 1.155 108 L CA 0.893 55.727 54.840 -0.010 0.000 0.881 108 L CB -0.315 41.744 42.059 -0.000 0.000 1.008 108 L HN 0.319 nan 8.230 nan 0.000 0.443 109 N N -0.624 118.073 118.700 -0.005 0.000 2.187 109 N HA 0.082 4.822 4.740 0.001 0.000 0.212 109 N C -0.281 175.232 175.510 0.004 0.000 1.152 109 N CA 0.156 53.206 53.050 0.001 0.000 0.872 109 N CB 0.458 38.946 38.487 0.001 0.000 1.025 109 N HN 0.317 nan 8.380 nan 0.000 0.514 110 D N 0.334 120.735 120.400 0.002 0.000 2.643 110 D HA 0.171 4.812 4.640 0.001 0.000 0.244 110 D C 0.302 176.609 176.300 0.011 0.000 1.257 110 D CA -0.091 53.914 54.000 0.008 0.000 0.831 110 D CB 0.478 41.282 40.800 0.007 0.000 1.043 110 D HN 0.069 nan 8.370 nan 0.000 0.488 111 A N 0.646 123.471 122.820 0.009 0.000 2.351 111 A HA 0.542 4.862 4.320 0.001 0.000 0.257 111 A C 0.186 177.793 177.584 0.037 0.000 1.087 111 A CA -0.071 51.971 52.037 0.009 0.000 0.798 111 A CB 0.568 19.568 19.000 -0.000 0.000 1.033 111 A HN 0.217 nan 8.150 nan 0.000 0.488 112 I N 0.800 121.397 120.570 0.045 0.000 2.509 112 I HA 0.284 4.455 4.170 0.001 0.000 0.293 112 I C -0.585 175.588 176.117 0.093 0.000 1.020 112 I CA -0.447 60.899 61.300 0.076 0.000 1.088 112 I CB 1.900 39.939 38.000 0.065 0.000 1.267 112 I HN 0.724 nan 8.210 nan 0.000 0.430 113 F N 5.627 125.577 119.950 0.001 0.000 2.495 113 F HA 0.351 4.878 4.527 0.001 0.000 0.365 113 F C -0.194 175.595 175.800 -0.019 0.000 1.090 113 F CA 0.566 58.562 58.000 -0.006 0.000 1.235 113 F CB 0.443 39.438 39.000 -0.010 0.000 1.119 113 F HN 0.451 nan 8.300 nan 0.000 0.562 114 D N 4.941 124.854 120.400 -0.813 0.000 2.400 114 D HA 0.054 4.695 4.640 0.001 0.000 0.197 114 D C -0.721 175.202 176.300 -0.629 0.000 1.295 114 D CA -0.282 53.373 54.000 -0.576 0.000 0.878 114 D CB 0.554 41.186 40.800 -0.280 0.000 1.659 114 D HN 0.741 nan 8.370 nan 0.000 0.546 115 E N 2.056 121.895 120.200 -0.601 0.000 2.624 115 E HA 0.172 4.523 4.350 0.001 0.000 0.210 115 E C -0.542 175.944 176.600 -0.191 0.000 0.997 115 E CA -0.318 55.870 56.400 -0.353 0.000 0.999 115 E CB 0.376 29.900 29.700 -0.293 0.000 1.040 115 E HN 0.113 nan 8.360 nan 0.000 0.469 116 D N 0.686 120.937 120.400 -0.248 0.000 2.379 116 D HA 0.054 4.695 4.640 0.001 0.000 0.208 116 D C -0.187 176.090 176.300 -0.039 0.000 1.065 116 D CA 0.258 54.157 54.000 -0.167 0.000 0.848 116 D CB 0.056 40.721 40.800 -0.226 0.000 0.949 116 D HN 0.440 nan 8.370 nan 0.000 0.509 117 H N 0.769 119.810 119.070 -0.047 0.000 2.369 117 H HA 0.154 4.710 4.556 0.001 0.000 0.228 117 H C -0.592 174.712 175.328 -0.040 0.000 1.548 117 H CA -0.646 55.380 56.048 -0.037 0.000 1.275 117 H CB 0.366 30.109 29.762 -0.032 0.000 1.549 117 H HN -0.183 nan 8.280 nan 0.000 0.542 118 D N 3.361 123.807 120.400 0.078 0.000 2.455 118 D HA 0.006 4.647 4.640 0.001 0.000 0.234 118 D C -0.151 176.155 176.300 0.010 0.000 1.224 118 D CA 0.006 54.024 54.000 0.030 0.000 0.999 118 D CB 0.051 40.861 40.800 0.017 0.000 1.072 118 D HN 0.724 nan 8.370 nan 0.000 0.514 119 E N 1.777 121.970 120.200 -0.012 0.000 2.416 119 E HA 0.201 4.551 4.350 0.001 0.000 0.280 119 E C -1.060 175.492 176.600 -0.079 0.000 1.055 119 E CA -1.055 55.320 56.400 -0.042 0.000 0.825 119 E CB 0.689 30.358 29.700 -0.051 0.000 1.312 119 E HN 0.192 nan 8.360 nan 0.000 0.452 120 M N 2.347 121.903 119.600 -0.073 0.000 2.162 120 M HA 0.275 4.755 4.480 0.001 0.000 0.356 120 M C -1.401 174.825 176.300 -0.124 0.000 1.303 120 M CA -0.494 54.759 55.300 -0.078 0.000 1.116 120 M CB 0.953 33.543 32.600 -0.017 0.000 1.632 120 M HN 0.449 nan 8.290 nan 0.000 0.469 121 V N 7.292 127.038 119.914 -0.281 0.000 2.398 121 V HA 0.536 4.656 4.120 0.001 0.000 0.286 121 V C -0.229 175.802 176.094 -0.104 0.000 1.026 121 V CA -0.517 61.612 62.300 -0.285 0.000 0.868 121 V CB 1.504 32.968 31.823 -0.598 0.000 0.982 121 V HN 0.777 nan 8.190 nan 0.000 0.443 122 I N 4.522 125.115 120.570 0.038 0.000 2.582 122 I HA 0.540 4.711 4.170 0.001 0.000 0.292 122 I C -1.031 175.168 176.117 0.138 0.000 1.066 122 I CA -0.883 60.516 61.300 0.164 0.000 1.053 122 I CB 2.581 40.709 38.000 0.215 0.000 1.241 122 I HN 0.253 nan 8.210 nan 0.000 0.421 123 V N 5.992 126.011 119.914 0.174 0.000 2.380 123 V HA 0.335 4.456 4.120 0.001 0.000 0.286 123 V C -0.224 175.970 176.094 0.166 0.000 1.015 123 V CA -0.701 61.680 62.300 0.135 0.000 0.834 123 V CB 1.390 33.283 31.823 0.117 0.000 1.009 123 V HN 0.758 nan 8.190 nan 0.000 0.428 124 K N 1.922 122.419 120.400 0.162 0.000 2.185 124 K HA 0.711 5.031 4.320 0.001 0.000 0.240 124 K C -0.418 176.309 176.600 0.211 0.000 0.983 124 K CA -0.727 55.723 56.287 0.273 0.000 0.873 124 K CB 1.309 33.918 32.500 0.182 0.000 1.118 124 K HN 0.303 nan 8.250 nan 0.000 0.441 125 D N 0.220 120.795 120.400 0.291 0.000 2.800 125 D HA -0.151 4.490 4.640 0.001 0.000 0.232 125 D C -0.727 175.563 176.300 -0.017 0.000 1.137 125 D CA 0.831 54.895 54.000 0.107 0.000 0.718 125 D CB -1.242 39.628 40.800 0.116 0.000 1.084 125 D HN 0.550 nan 8.370 nan 0.000 0.432 126 I N 1.308 121.828 120.570 -0.084 0.000 2.421 126 I HA 0.006 4.177 4.170 0.001 0.000 0.291 126 I C 1.008 177.009 176.117 -0.193 0.000 1.089 126 I CA -0.117 61.122 61.300 -0.101 0.000 1.354 126 I CB 0.486 38.434 38.000 -0.088 0.000 1.413 126 I HN -0.164 nan 8.210 nan 0.000 0.513 127 D N 8.027 128.307 120.400 -0.199 0.000 2.458 127 D HA 0.235 4.875 4.640 0.001 0.000 0.243 127 D C -0.135 175.757 176.300 -0.681 0.000 1.146 127 D CA 0.445 54.209 54.000 -0.393 0.000 0.877 127 D CB 1.166 41.813 40.800 -0.255 0.000 1.176 127 D HN 0.365 nan 8.370 nan 0.000 0.461 128 M N 1.026 120.066 119.600 -0.933 0.000 2.386 128 M HA 0.614 5.094 4.480 0.001 0.000 0.293 128 M C -2.088 173.555 176.300 -1.095 0.000 1.120 128 M CA -0.660 54.114 55.300 -0.878 0.000 0.909 128 M CB 1.784 34.124 32.600 -0.432 0.000 1.661 128 M HN -0.012 nan 8.290 nan 0.000 0.452 129 F N 0.909 120.725 119.950 -0.224 0.000 2.539 129 F HA 0.861 5.389 4.527 0.001 0.000 0.318 129 F C 0.104 175.636 175.800 -0.446 0.000 1.135 129 F CA -0.604 57.207 58.000 -0.314 0.000 0.915 129 F CB 2.039 40.910 39.000 -0.216 0.000 1.176 129 F HN 0.875 nan 8.300 nan 0.000 0.440 130 S N 2.587 117.936 115.700 -0.585 0.000 2.732 130 S HA 0.821 5.292 4.470 0.001 0.000 0.293 130 S C -1.368 172.864 174.600 -0.613 0.000 1.159 130 S CA -0.705 57.056 58.200 -0.732 0.000 0.847 130 S CB 1.432 63.884 63.200 -1.246 0.000 1.169 130 S HN 0.493 nan 8.310 nan 0.000 0.501 131 M N 2.555 121.973 119.600 -0.303 0.000 2.190 131 M HA 0.314 4.795 4.480 0.001 0.000 0.312 131 M C -0.394 176.042 176.300 0.227 0.000 0.990 131 M CA -0.520 54.766 55.300 -0.024 0.000 0.927 131 M CB 0.595 33.214 32.600 0.031 0.000 1.571 131 M HN 0.924 nan 8.290 nan 0.000 0.427 132 C N 2.803 122.323 119.300 0.367 0.000 2.648 132 C HA 0.200 4.661 4.460 0.001 0.000 0.419 132 C C 1.507 176.588 174.990 0.151 0.000 1.352 132 C CA -0.320 58.861 59.018 0.272 0.000 1.816 132 C CB -0.497 27.360 27.740 0.195 0.000 2.598 132 C HN 1.054 nan 8.230 nan 0.000 0.598 133 E N 1.352 121.580 120.200 0.046 0.000 2.347 133 E HA -0.189 4.162 4.350 0.001 0.000 0.196 133 E C 1.243 177.920 176.600 0.129 0.000 1.008 133 E CA 1.343 57.790 56.400 0.080 0.000 0.852 133 E CB -0.420 29.322 29.700 0.071 0.000 0.783 133 E HN 0.974 nan 8.360 nan 0.000 0.505 134 H N -0.454 118.626 119.070 0.018 0.000 2.372 134 H HA 0.028 4.585 4.556 0.001 0.000 0.301 134 H C 0.914 176.034 175.328 -0.346 0.000 1.065 134 H CA 1.343 57.282 56.048 -0.182 0.000 1.364 134 H CB 0.178 29.791 29.762 -0.249 0.000 1.406 134 H HN 0.361 nan 8.280 nan 0.000 0.521 135 H N -0.948 118.242 119.070 0.200 0.000 3.058 135 H HA 0.258 4.815 4.556 0.001 0.000 0.266 135 H C 0.154 175.558 175.328 0.127 0.000 1.135 135 H CA -0.095 56.037 56.048 0.141 0.000 1.174 135 H CB 0.893 30.730 29.762 0.126 0.000 1.581 135 H HN 0.018 nan 8.280 nan 0.000 0.553 136 L N 0.813 122.175 121.223 0.231 0.000 3.717 136 L HA -0.186 4.155 4.340 0.001 0.000 0.411 136 L C -1.060 175.920 176.870 0.182 0.000 1.233 136 L CA -0.026 54.930 54.840 0.193 0.000 0.917 136 L CB -1.816 40.350 42.059 0.178 0.000 1.902 136 L HN 0.076 nan 8.230 nan 0.000 0.894 137 V N -0.491 119.532 119.914 0.182 0.000 2.769 137 V HA 0.604 4.724 4.120 0.001 0.000 0.312 137 V C -1.767 174.383 176.094 0.094 0.000 1.061 137 V CA -1.279 61.094 62.300 0.122 0.000 0.931 137 V CB 2.209 34.100 31.823 0.113 0.000 1.010 137 V HN -0.023 nan 8.190 nan 0.000 0.433 138 P HA 0.360 nan 4.420 nan 0.000 0.277 138 P C -1.284 176.035 177.300 0.031 0.000 1.240 138 P CA -0.206 62.856 63.100 -0.064 0.000 0.798 138 P CB 0.861 32.424 31.700 -0.228 0.000 0.979 139 F N 1.005 120.845 119.950 -0.184 0.000 2.493 139 F HA 0.653 5.181 4.527 0.002 0.000 0.329 139 F C -0.778 174.922 175.800 -0.166 0.000 1.126 139 F CA -1.525 56.311 58.000 -0.274 0.000 0.937 139 F CB 1.325 39.877 39.000 -0.747 0.000 1.146 139 F HN 0.225 nan 8.300 nan 0.000 0.442 140 V N 1.036 120.957 119.914 0.011 0.000 2.914 140 V HA 1.110 5.231 4.120 0.001 0.000 0.314 140 V C -0.278 175.820 176.094 0.006 0.000 1.084 140 V CA 0.041 62.330 62.300 -0.017 0.000 0.963 140 V CB 1.079 32.992 31.823 0.150 0.000 1.025 140 V HN 1.560 nan 8.190 nan 0.000 0.432 141 G N 3.056 111.797 108.800 -0.098 0.000 2.485 141 G HA2 0.522 4.483 3.960 0.001 0.000 0.182 141 G HA3 0.522 4.483 3.960 0.001 0.000 0.182 141 G C -1.355 173.439 174.900 -0.177 0.000 1.172 141 G CA -0.891 44.167 45.100 -0.070 0.000 0.996 141 G HN 0.844 nan 8.290 nan 0.000 0.496 142 R N -1.180 119.223 120.500 -0.162 0.000 2.771 142 R HA 0.703 5.044 4.340 0.001 0.000 0.274 142 R C -1.467 174.601 176.300 -0.386 0.000 0.987 142 R CA -0.712 55.225 56.100 -0.271 0.000 0.908 142 R CB 2.759 32.923 30.300 -0.226 0.000 1.213 142 R HN 0.366 nan 8.270 nan 0.000 0.468 143 V N 2.393 122.048 119.914 -0.433 0.000 2.555 143 V HA 0.389 4.509 4.120 0.001 0.000 0.302 143 V C -0.698 175.122 176.094 -0.456 0.000 1.038 143 V CA -0.868 61.211 62.300 -0.368 0.000 0.887 143 V CB 1.774 33.497 31.823 -0.165 0.000 0.991 143 V HN 0.672 nan 8.190 nan 0.000 0.434 144 H N 4.901 124.008 119.070 0.060 0.000 2.589 144 H HA 0.602 5.159 4.556 0.001 0.000 0.335 144 H C -0.772 174.699 175.328 0.237 0.000 1.019 144 H CA -0.428 55.680 56.048 0.101 0.000 1.213 144 H CB 1.958 31.729 29.762 0.016 0.000 1.472 144 H HN 0.464 nan 8.280 nan 0.000 0.508 145 I N 1.807 122.579 120.570 0.337 0.000 2.474 145 I HA 0.540 4.711 4.170 0.001 0.000 0.294 145 I C 0.441 176.768 176.117 0.350 0.000 1.005 145 I CA -0.649 60.821 61.300 0.283 0.000 1.113 145 I CB 2.382 40.472 38.000 0.151 0.000 1.289 145 I HN 0.599 nan 8.210 nan 0.000 0.436 146 G N 4.771 113.642 108.800 0.119 0.000 2.706 146 G HA2 0.695 4.656 3.960 0.001 0.000 0.297 146 G HA3 0.695 4.656 3.960 0.001 0.000 0.297 146 G C -1.912 172.838 174.900 -0.251 0.000 1.403 146 G CA -0.413 44.706 45.100 0.031 0.000 0.954 146 G HN 0.604 nan 8.290 nan 0.000 0.500 147 Y N -0.265 119.963 120.300 -0.119 0.000 2.656 147 Y HA 0.798 5.348 4.550 0.001 0.000 0.334 147 Y C -2.221 173.759 175.900 0.134 0.000 1.179 147 Y CA -1.881 56.113 58.100 -0.176 0.000 1.050 147 Y CB 1.616 39.965 38.460 -0.185 0.000 1.308 147 Y HN 0.512 nan 8.280 nan 0.000 0.456 148 L N 4.929 126.324 121.223 0.287 0.000 2.343 148 L HA 0.615 4.955 4.340 0.001 0.000 0.278 148 L C -2.571 174.439 176.870 0.234 0.000 0.996 148 L CA -2.904 52.041 54.840 0.176 0.000 0.831 148 L CB 1.577 43.771 42.059 0.224 0.000 1.232 148 L HN 0.614 nan 8.230 nan 0.000 0.413 149 P HA 0.257 nan 4.420 nan 0.000 0.276 149 P C -0.483 176.868 177.300 0.085 0.000 1.252 149 P CA -0.201 63.028 63.100 0.216 0.000 0.802 149 P CB 2.000 33.841 31.700 0.235 0.000 1.035 150 N N 0.467 119.192 118.700 0.042 0.000 2.648 150 N HA 0.102 4.843 4.740 0.001 0.000 0.234 150 N C 1.236 176.706 175.510 -0.067 0.000 1.034 150 N CA 0.142 53.194 53.050 0.002 0.000 1.205 150 N CB 0.269 38.763 38.487 0.011 0.000 1.573 150 N HN 0.375 nan 8.380 nan 0.000 0.615 151 K N -0.098 120.241 120.400 -0.103 0.000 2.402 151 K HA 0.240 4.560 4.320 0.001 0.000 0.203 151 K C -0.413 175.952 176.600 -0.391 0.000 1.077 151 K CA 0.145 56.252 56.287 -0.299 0.000 1.051 151 K CB 1.236 33.654 32.500 -0.137 0.000 0.907 151 K HN 0.253 nan 8.250 nan 0.000 0.554 152 Q N 1.012 120.722 119.800 -0.151 0.000 2.365 152 Q HA 0.487 4.828 4.340 0.001 0.000 0.269 152 Q C -0.943 175.041 176.000 -0.027 0.000 1.061 152 Q CA -0.844 54.904 55.803 -0.092 0.000 0.816 152 Q CB 3.055 31.781 28.738 -0.020 0.000 1.325 152 Q HN -0.166 nan 8.270 nan 0.000 0.446 153 V N 1.471 121.385 119.914 0.001 0.000 3.113 153 V HA 0.600 4.721 4.120 0.001 0.000 0.316 153 V C -1.144 174.967 176.094 0.029 0.000 1.125 153 V CA -0.928 61.425 62.300 0.088 0.000 1.026 153 V CB 2.095 34.001 31.823 0.139 0.000 1.080 153 V HN 0.566 nan 8.190 nan 0.000 0.444 154 L N 1.092 122.343 121.223 0.045 0.000 2.401 154 L HA 0.855 5.196 4.340 0.001 0.000 0.266 154 L C 0.420 177.332 176.870 0.070 0.000 0.991 154 L CA 0.091 54.931 54.840 -0.000 0.000 0.818 154 L CB 1.741 43.729 42.059 -0.117 0.000 1.321 154 L HN 0.809 nan 8.230 nan 0.000 0.413 155 G N 3.907 112.737 108.800 0.051 0.000 2.380 155 G HA2 0.250 4.211 3.960 0.001 0.000 0.242 155 G HA3 0.250 4.211 3.960 0.001 0.000 0.242 155 G C 0.919 175.859 174.900 0.067 0.000 1.298 155 G CA -0.293 44.844 45.100 0.061 0.000 0.878 155 G HN 0.834 nan 8.290 nan 0.000 0.542 156 L N 2.238 123.508 121.223 0.078 0.000 2.013 156 L HA -0.225 4.116 4.340 0.001 0.000 0.212 156 L C 3.230 180.134 176.870 0.056 0.000 1.073 156 L CA 2.017 56.904 54.840 0.079 0.000 0.753 156 L CB -0.607 41.493 42.059 0.068 0.000 0.890 156 L HN 0.721 nan 8.230 nan 0.000 0.432 157 S N -0.663 115.063 115.700 0.043 0.000 2.419 157 S HA -0.186 4.285 4.470 0.001 0.000 0.233 157 S C 1.949 176.562 174.600 0.023 0.000 1.016 157 S CA 0.946 59.165 58.200 0.031 0.000 0.974 157 S CB -0.234 62.982 63.200 0.027 0.000 0.786 157 S HN 0.207 nan 8.310 nan 0.000 0.492 158 K N 1.466 121.879 120.400 0.022 0.000 2.148 158 K HA 0.245 4.565 4.320 0.001 0.000 0.204 158 K C 1.904 178.508 176.600 0.006 0.000 1.050 158 K CA 0.929 57.221 56.287 0.009 0.000 0.942 158 K CB -0.746 31.757 32.500 0.005 0.000 0.724 158 K HN 0.426 nan 8.250 nan 0.000 0.446 159 L N -0.433 120.802 121.223 0.020 0.000 2.046 159 L HA -0.166 4.174 4.340 0.001 0.000 0.208 159 L C 2.289 179.170 176.870 0.019 0.000 1.077 159 L CA 1.368 56.221 54.840 0.021 0.000 0.747 159 L CB -0.553 41.539 42.059 0.056 0.000 0.896 159 L HN 0.160 nan 8.230 nan 0.000 0.432 160 A N -0.007 122.824 122.820 0.019 0.000 1.933 160 A HA -0.190 4.130 4.320 0.001 0.000 0.218 160 A C 2.351 179.931 177.584 -0.007 0.000 1.175 160 A CA 1.336 53.376 52.037 0.005 0.000 0.628 160 A CB -0.461 18.545 19.000 0.009 0.000 0.814 160 A HN 0.326 nan 8.150 nan 0.000 0.444 161 R N -0.671 119.825 120.500 -0.008 0.000 2.148 161 R HA 0.006 4.346 4.340 0.001 0.000 0.227 161 R C 1.823 178.100 176.300 -0.038 0.000 1.103 161 R CA 1.253 57.337 56.100 -0.026 0.000 0.983 161 R CB -0.429 29.855 30.300 -0.026 0.000 0.874 161 R HN 0.578 nan 8.270 nan 0.000 0.451 162 I N 0.173 120.738 120.570 -0.008 0.000 2.252 162 I HA -0.227 3.943 4.170 0.001 0.000 0.245 162 I C 2.171 178.335 176.117 0.078 0.000 1.102 162 I CA 0.987 62.306 61.300 0.033 0.000 1.385 162 I CB -0.120 37.925 38.000 0.075 0.000 1.064 162 I HN -0.060 nan 8.210 nan 0.000 0.414 163 V N 0.436 120.374 119.914 0.040 0.000 2.343 163 V HA -0.236 3.885 4.120 0.001 0.000 0.247 163 V C 2.483 178.567 176.094 -0.016 0.000 1.051 163 V CA 1.663 63.978 62.300 0.025 0.000 1.036 163 V CB -0.594 31.212 31.823 -0.029 0.000 0.654 163 V HN 0.390 nan 8.190 nan 0.000 0.451 164 E N -0.021 120.147 120.200 -0.052 0.000 2.106 164 E HA -0.140 4.211 4.350 0.001 0.000 0.192 164 E C 2.185 178.703 176.600 -0.137 0.000 0.984 164 E CA 1.263 57.611 56.400 -0.086 0.000 0.806 164 E CB -0.200 29.456 29.700 -0.073 0.000 0.750 164 E HN 0.588 nan 8.360 nan 0.000 0.458 165 I N -0.184 120.276 120.570 -0.182 0.000 2.226 165 I HA -0.288 3.883 4.170 0.001 0.000 0.245 165 I C 2.045 177.945 176.117 -0.361 0.000 1.100 165 I CA 1.338 62.447 61.300 -0.318 0.000 1.374 165 I CB -0.311 37.417 38.000 -0.453 0.000 1.057 165 I HN 0.107 nan 8.210 nan 0.000 0.413 166 Y N 0.239 120.482 120.300 -0.096 0.000 2.397 166 Y HA -0.119 4.432 4.550 0.001 0.000 0.292 166 Y C 2.909 178.739 175.900 -0.118 0.000 1.115 166 Y CA 0.875 58.921 58.100 -0.090 0.000 1.208 166 Y CB -0.174 38.256 38.460 -0.051 0.000 1.046 166 Y HN 0.176 nan 8.280 nan 0.000 0.552 167 S N 0.209 115.912 115.700 0.006 0.000 2.406 167 S HA -0.103 4.368 4.470 0.001 0.000 0.228 167 S C 1.411 175.913 174.600 -0.163 0.000 1.020 167 S CA 0.337 58.479 58.200 -0.096 0.000 0.965 167 S CB -0.266 62.845 63.200 -0.148 0.000 0.798 167 S HN 0.140 nan 8.310 nan 0.000 0.488 168 R N 2.192 122.588 120.500 -0.173 0.000 4.860 168 R HA 0.392 4.732 4.340 0.001 0.000 0.191 168 R C 0.000 176.102 176.300 -0.330 0.000 1.936 168 R CA 0.094 56.068 56.100 -0.210 0.000 1.609 168 R CB -0.490 29.669 30.300 -0.235 0.000 1.392 168 R HN 0.476 nan 8.270 nan 0.000 0.844 169 R N -0.828 119.487 120.500 -0.308 0.000 2.781 169 R HA 0.384 4.724 4.340 0.001 0.000 0.268 169 R C -0.927 175.306 176.300 -0.111 0.000 1.047 169 R CA -1.117 54.689 56.100 -0.489 0.000 0.925 169 R CB 1.054 31.038 30.300 -0.528 0.000 1.246 169 R HN 0.041 nan 8.270 nan 0.000 0.456 170 L N 2.424 123.700 121.223 0.089 0.000 2.319 170 L HA 0.273 4.614 4.340 0.001 0.000 0.280 170 L C 0.171 177.135 176.870 0.156 0.000 1.099 170 L CA 0.040 54.980 54.840 0.167 0.000 0.828 170 L CB 0.517 42.717 42.059 0.235 0.000 1.150 170 L HN 0.366 nan 8.230 nan 0.000 0.442 171 Q N 2.380 122.285 119.800 0.175 0.000 2.892 171 Q HA 0.680 5.021 4.340 0.001 0.000 0.307 171 Q C -1.334 174.731 176.000 0.107 0.000 1.039 171 Q CA -0.764 55.151 55.803 0.188 0.000 0.792 171 Q CB 3.089 31.989 28.738 0.269 0.000 1.504 171 Q HN 0.318 nan 8.270 nan 0.000 0.487 172 V N 1.211 121.155 119.914 0.049 0.000 2.668 172 V HA 0.140 4.260 4.120 0.001 0.000 0.304 172 V C 0.912 176.975 176.094 -0.053 0.000 1.071 172 V CA -0.432 61.799 62.300 -0.114 0.000 0.894 172 V CB 1.780 33.547 31.823 -0.094 0.000 1.008 172 V HN 0.781 nan 8.190 nan 0.000 0.425 173 Q N 2.081 121.764 119.800 -0.195 0.000 2.112 173 Q HA -0.254 4.087 4.340 0.001 0.000 0.206 173 Q C 1.558 177.562 176.000 0.008 0.000 0.987 173 Q CA 2.606 58.375 55.803 -0.057 0.000 0.858 173 Q CB 0.279 28.966 28.738 -0.085 0.000 0.905 173 Q HN 0.888 nan 8.270 nan 0.000 0.420 174 E N -0.166 120.022 120.200 -0.020 0.000 2.077 174 E HA -0.193 4.158 4.350 0.001 0.000 0.193 174 E C 1.887 178.479 176.600 -0.014 0.000 0.989 174 E CA 1.172 57.566 56.400 -0.011 0.000 0.800 174 E CB -0.163 29.529 29.700 -0.014 0.000 0.746 174 E HN 0.235 nan 8.360 nan 0.000 0.452 175 R N 0.480 120.974 120.500 -0.011 0.000 2.066 175 R HA -0.134 4.207 4.340 0.001 0.000 0.232 175 R C 2.275 178.545 176.300 -0.050 0.000 1.131 175 R CA 1.084 57.171 56.100 -0.023 0.000 0.955 175 R CB -0.376 29.925 30.300 0.001 0.000 0.851 175 R HN 0.220 nan 8.270 nan 0.000 0.432 176 L N 1.156 122.379 121.223 0.001 0.000 2.013 176 L HA -0.181 4.159 4.340 0.001 0.000 0.212 176 L C 1.958 178.793 176.870 -0.060 0.000 1.073 176 L CA 2.282 57.119 54.840 -0.005 0.000 0.753 176 L CB -0.916 41.209 42.059 0.110 0.000 0.890 176 L HN 0.190 nan 8.230 nan 0.000 0.432 177 T N -0.466 114.074 114.554 -0.023 0.000 2.684 177 T HA -0.252 4.098 4.350 0.001 0.000 0.267 177 T C 1.899 176.553 174.700 -0.076 0.000 1.036 177 T CA 1.859 63.941 62.100 -0.029 0.000 1.148 177 T CB -0.271 68.598 68.868 0.001 0.000 0.863 177 T HN 0.364 nan 8.240 nan 0.000 0.436 178 K N 0.794 121.142 120.400 -0.086 0.000 2.026 178 K HA -0.147 4.174 4.320 0.001 0.000 0.208 178 K C 2.509 178.998 176.600 -0.185 0.000 1.048 178 K CA 1.341 57.563 56.287 -0.108 0.000 0.929 178 K CB -0.118 32.331 32.500 -0.084 0.000 0.713 178 K HN 0.395 nan 8.250 nan 0.000 0.439 179 Q N 0.337 119.961 119.800 -0.294 0.000 2.096 179 Q HA -0.179 4.162 4.340 0.001 0.000 0.204 179 Q C 2.178 177.844 176.000 -0.557 0.000 0.982 179 Q CA 1.804 57.262 55.803 -0.576 0.000 0.850 179 Q CB -0.158 27.954 28.738 -1.043 0.000 0.901 179 Q HN 0.408 nan 8.270 nan 0.000 0.422 180 I N 0.374 120.730 120.570 -0.356 0.000 2.179 180 I HA -0.272 3.898 4.170 0.001 0.000 0.242 180 I C 2.425 178.474 176.117 -0.114 0.000 1.088 180 I CA 0.949 62.161 61.300 -0.147 0.000 1.357 180 I CB -0.411 37.554 38.000 -0.059 0.000 1.051 180 I HN 0.170 nan 8.210 nan 0.000 0.409 181 A N 0.376 123.120 122.820 -0.126 0.000 1.877 181 A HA -0.140 4.181 4.320 0.001 0.000 0.216 181 A C 2.423 179.937 177.584 -0.118 0.000 1.186 181 A CA 1.612 53.577 52.037 -0.120 0.000 0.620 181 A CB -0.946 17.988 19.000 -0.110 0.000 0.822 181 A HN 0.231 nan 8.150 nan 0.000 0.443 182 V N -0.108 119.734 119.914 -0.120 0.000 2.407 182 V HA -0.240 3.880 4.120 0.001 0.000 0.248 182 V C 3.041 179.092 176.094 -0.072 0.000 1.055 182 V CA 1.847 64.090 62.300 -0.095 0.000 1.049 182 V CB -1.184 30.580 31.823 -0.097 0.000 0.662 182 V HN 0.625 nan 8.190 nan 0.000 0.455 183 A N 0.196 122.978 122.820 -0.063 0.000 1.865 183 A HA -0.200 4.120 4.320 0.001 0.000 0.217 183 A C 2.157 179.714 177.584 -0.044 0.000 1.191 183 A CA 2.092 54.129 52.037 0.001 0.000 0.623 183 A CB -0.572 18.490 19.000 0.104 0.000 0.826 183 A HN 0.508 nan 8.150 nan 0.000 0.444 184 I N -0.743 119.777 120.570 -0.085 0.000 2.286 184 I HA -0.224 3.946 4.170 0.001 0.000 0.248 184 I C 2.611 178.634 176.117 -0.158 0.000 1.115 184 I CA 1.677 62.885 61.300 -0.153 0.000 1.392 184 I CB -0.698 37.186 38.000 -0.195 0.000 1.065 184 I HN 0.256 nan 8.210 nan 0.000 0.418 185 T N 0.426 114.906 114.554 -0.123 0.000 2.674 185 T HA -0.174 4.176 4.350 0.001 0.000 0.265 185 T C 1.730 176.386 174.700 -0.073 0.000 1.039 185 T CA 1.510 63.550 62.100 -0.100 0.000 1.150 185 T CB -0.224 68.594 68.868 -0.083 0.000 0.864 185 T HN 0.426 nan 8.240 nan 0.000 0.427 186 E N 0.910 121.077 120.200 -0.055 0.000 2.204 186 E HA -0.011 4.339 4.350 0.001 0.000 0.194 186 E C 2.304 178.882 176.600 -0.035 0.000 0.989 186 E CA 0.833 57.212 56.400 -0.034 0.000 0.824 186 E CB -0.110 29.578 29.700 -0.019 0.000 0.756 186 E HN 0.458 nan 8.360 nan 0.000 0.477 187 A N 0.232 123.020 122.820 -0.053 0.000 2.021 187 A HA -0.007 4.314 4.320 0.001 0.000 0.216 187 A C 1.790 179.334 177.584 -0.066 0.000 1.163 187 A CA 0.781 52.786 52.037 -0.053 0.000 0.676 187 A CB 0.242 19.204 19.000 -0.064 0.000 0.818 187 A HN 0.089 nan 8.150 nan 0.000 0.453 188 L N -2.577 118.588 121.223 -0.097 0.000 2.717 188 L HA 0.270 4.611 4.340 0.001 0.000 0.239 188 L C 0.308 177.144 176.870 -0.058 0.000 1.086 188 L CA 0.493 55.273 54.840 -0.100 0.000 0.897 188 L CB -0.342 41.592 42.059 -0.208 0.000 1.214 188 L HN 0.385 nan 8.230 nan 0.000 0.508 189 Q N 0.342 120.112 119.800 -0.050 0.000 2.452 189 Q HA -0.159 4.182 4.340 0.001 0.000 0.318 189 Q C -2.218 173.773 176.000 -0.014 0.000 1.386 189 Q CA 0.257 56.046 55.803 -0.024 0.000 0.872 189 Q CB -1.255 27.481 28.738 -0.003 0.000 1.151 189 Q HN 0.287 nan 8.270 nan 0.000 0.417 190 P HA 0.133 nan 4.420 nan 0.000 0.276 190 P C 0.210 177.535 177.300 0.042 0.000 1.261 190 P CA 0.429 63.545 63.100 0.026 0.000 0.800 190 P CB 0.964 32.685 31.700 0.034 0.000 1.066 191 A N 0.748 123.616 122.820 0.080 0.000 1.969 191 A HA 0.271 4.592 4.320 0.001 0.000 0.218 191 A C 1.169 178.818 177.584 0.109 0.000 1.169 191 A CA 1.776 53.863 52.037 0.082 0.000 0.635 191 A CB -1.123 17.931 19.000 0.090 0.000 0.810 191 A HN 0.795 nan 8.150 nan 0.000 0.445 192 G N -3.053 105.828 108.800 0.135 0.000 2.523 192 G HA2 0.512 4.473 3.960 0.001 0.000 0.291 192 G HA3 0.512 4.473 3.960 0.001 0.000 0.291 192 G C -1.584 173.188 174.900 -0.213 0.000 1.450 192 G CA 0.245 45.416 45.100 0.118 0.000 0.790 192 G HN 1.196 nan 8.290 nan 0.000 0.496 193 V N -0.800 118.726 119.914 -0.647 0.000 3.077 193 V HA 0.935 5.056 4.120 0.001 0.000 0.299 193 V C -0.395 174.978 176.094 -1.201 0.000 1.276 193 V CA 0.448 62.141 62.300 -1.012 0.000 0.993 193 V CB 2.015 33.579 31.823 -0.431 0.000 1.076 193 V HN 1.984 nan 8.190 nan 0.000 0.434 194 G N 3.452 111.443 108.800 -1.349 0.000 2.591 194 G HA2 0.705 4.666 3.960 0.001 0.000 0.306 194 G HA3 0.705 4.666 3.960 0.001 0.000 0.306 194 G C -1.812 172.908 174.900 -0.299 0.000 1.334 194 G CA -0.632 43.979 45.100 -0.814 0.000 0.981 194 G HN 1.131 nan 8.290 nan 0.000 0.491 195 V N 1.478 121.405 119.914 0.021 0.000 2.612 195 V HA 0.536 4.657 4.120 0.001 0.000 0.301 195 V C -0.595 175.623 176.094 0.207 0.000 1.059 195 V CA -0.655 61.726 62.300 0.136 0.000 0.886 195 V CB 1.738 33.572 31.823 0.018 0.000 1.007 195 V HN 0.649 nan 8.190 nan 0.000 0.426 196 V N 6.036 126.109 119.914 0.265 0.000 2.604 196 V HA 0.605 4.726 4.120 0.001 0.000 0.305 196 V C -0.482 175.681 176.094 0.115 0.000 1.043 196 V CA -0.478 61.948 62.300 0.210 0.000 0.888 196 V CB 2.180 34.157 31.823 0.257 0.000 0.995 196 V HN 0.716 nan 8.190 nan 0.000 0.429 197 I N 3.515 124.132 120.570 0.079 0.000 2.466 197 I HA 0.501 4.671 4.170 0.001 0.000 0.289 197 I C -0.454 175.698 176.117 0.057 0.000 1.026 197 I CA -0.388 60.928 61.300 0.026 0.000 1.078 197 I CB 2.179 40.206 38.000 0.045 0.000 1.249 197 I HN 0.656 nan 8.210 nan 0.000 0.429 198 E N 5.486 125.705 120.200 0.032 0.000 2.165 198 E HA 0.795 5.146 4.350 0.001 0.000 0.266 198 E C -1.400 175.242 176.600 0.069 0.000 0.889 198 E CA -0.493 55.949 56.400 0.069 0.000 0.756 198 E CB 1.830 31.585 29.700 0.091 0.000 1.131 198 E HN 0.752 nan 8.360 nan 0.000 0.411 199 A N 2.950 125.845 122.820 0.126 0.000 2.609 199 A HA 0.643 4.964 4.320 0.001 0.000 0.291 199 A C -0.988 176.726 177.584 0.217 0.000 1.096 199 A CA -0.735 51.399 52.037 0.163 0.000 0.684 199 A CB 2.143 21.293 19.000 0.249 0.000 1.282 199 A HN 0.474 nan 8.150 nan 0.000 0.412 200 T N 1.770 116.440 114.554 0.194 0.000 2.770 200 T HA 0.450 4.801 4.350 0.001 0.000 0.283 200 T C -0.706 174.137 174.700 0.238 0.000 0.988 200 T CA -0.077 62.142 62.100 0.197 0.000 0.957 200 T CB 0.189 69.128 68.868 0.118 0.000 0.930 200 T HN 0.515 nan 8.240 nan 0.000 0.443 201 H N 4.589 123.703 119.070 0.075 0.000 2.652 201 H HA 0.157 4.714 4.556 0.002 0.000 0.298 201 H C 0.934 176.291 175.328 0.049 0.000 1.076 201 H CA -0.834 55.263 56.048 0.080 0.000 1.360 201 H CB 1.141 30.892 29.762 -0.018 0.000 1.421 201 H HN 0.426 nan 8.280 nan 0.000 0.464 202 M N 2.085 121.766 119.600 0.136 0.000 2.267 202 M HA -0.137 4.344 4.480 0.001 0.000 0.263 202 M C 2.351 178.672 176.300 0.035 0.000 1.063 202 M CA 0.877 56.220 55.300 0.071 0.000 1.090 202 M CB -1.003 31.626 32.600 0.048 0.000 1.392 202 M HN 0.641 nan 8.290 nan 0.000 0.422 203 C N -1.903 117.411 119.300 0.024 0.000 2.511 203 C HA 0.123 4.583 4.460 0.001 0.000 0.277 203 C C 2.206 177.129 174.990 -0.112 0.000 1.451 203 C CA -0.046 58.901 59.018 -0.118 0.000 1.735 203 C CB -1.514 26.051 27.740 -0.292 0.000 1.704 203 C HN 0.511 nan 8.230 nan 0.000 0.571 204 M N -0.343 119.248 119.600 -0.015 0.000 2.379 204 M HA 0.137 4.618 4.480 0.001 0.000 0.265 204 M C 1.675 177.972 176.300 -0.004 0.000 1.095 204 M CA 0.444 55.733 55.300 -0.019 0.000 1.075 204 M CB 0.679 33.271 32.600 -0.013 0.000 1.443 204 M HN 0.294 nan 8.290 nan 0.000 0.519 205 V N -0.115 119.807 119.914 0.013 0.000 2.581 205 V HA 0.010 4.131 4.120 0.001 0.000 0.240 205 V C 1.896 177.994 176.094 0.006 0.000 1.054 205 V CA 1.076 63.385 62.300 0.015 0.000 1.076 205 V CB -0.086 31.755 31.823 0.031 0.000 0.748 205 V HN 0.407 nan 8.190 nan 0.000 0.474 206 M N 0.220 119.821 119.600 0.003 0.000 2.562 206 M HA 0.127 4.608 4.480 0.001 0.000 0.257 206 M C 0.829 177.123 176.300 -0.009 0.000 1.099 206 M CA 0.936 56.236 55.300 0.000 0.000 1.099 206 M CB 0.068 32.671 32.600 0.005 0.000 1.427 206 M HN 0.456 nan 8.290 nan 0.000 0.489 207 R N -2.381 118.104 120.500 -0.024 0.000 3.034 207 R HA 0.712 5.052 4.340 0.001 0.000 0.264 207 R C 0.512 176.789 176.300 -0.038 0.000 1.030 207 R CA -0.621 55.461 56.100 -0.029 0.000 0.903 207 R CB -0.243 30.032 30.300 -0.042 0.000 1.414 207 R HN 0.001 nan 8.270 nan 0.000 0.429 208 G N 0.083 108.864 108.800 -0.031 0.000 2.665 208 G HA2 -0.412 3.548 3.960 0.001 0.000 0.326 208 G HA3 -0.412 3.548 3.960 0.001 0.000 0.326 208 G C 1.043 175.935 174.900 -0.013 0.000 1.231 208 G CA 1.907 46.994 45.100 -0.022 0.000 0.992 208 G HN 1.364 nan 8.290 nan 0.000 0.549 209 V N -1.453 118.452 119.914 -0.016 0.000 2.913 209 V HA 0.163 4.284 4.120 0.001 0.000 0.260 209 V C 1.266 177.355 176.094 -0.010 0.000 1.098 209 V CA 2.346 64.640 62.300 -0.011 0.000 1.121 209 V CB -0.970 30.844 31.823 -0.014 0.000 0.714 209 V HN 0.974 nan 8.190 nan 0.000 0.487 210 Q N 0.429 120.221 119.800 -0.012 0.000 2.426 210 Q HA -0.187 4.154 4.340 0.001 0.000 0.359 210 Q C -0.541 175.457 176.000 -0.003 0.000 1.381 210 Q CA 0.642 56.441 55.803 -0.007 0.000 1.060 210 Q CB -0.896 27.839 28.738 -0.004 0.000 1.253 210 Q HN 0.657 nan 8.270 nan 0.000 0.363 211 K N 1.549 121.946 120.400 -0.004 0.000 2.354 211 K HA 0.355 4.676 4.320 0.001 0.000 0.257 211 K C 0.198 176.801 176.600 0.006 0.000 1.062 211 K CA -0.279 56.008 56.287 -0.001 0.000 0.971 211 K CB 0.595 33.091 32.500 -0.006 0.000 1.305 211 K HN 0.251 nan 8.250 nan 0.000 0.449 212 M N 1.445 121.049 119.600 0.008 0.000 2.157 212 M HA 0.048 4.528 4.480 0.001 0.000 0.304 212 M C 1.102 177.411 176.300 0.014 0.000 1.171 212 M CA 0.472 55.780 55.300 0.014 0.000 1.157 212 M CB 0.181 32.789 32.600 0.012 0.000 1.403 212 M HN 0.576 nan 8.290 nan 0.000 0.473 213 N N -2.119 116.593 118.700 0.019 0.000 2.927 213 N HA -0.184 4.557 4.740 0.001 0.000 0.215 213 N C 0.148 175.670 175.510 0.020 0.000 0.868 213 N CA 1.293 54.354 53.050 0.019 0.000 1.075 213 N CB -1.300 37.194 38.487 0.013 0.000 0.989 213 N HN 0.721 nan 8.380 nan 0.000 0.609 214 S N 1.463 117.173 115.700 0.017 0.000 2.549 214 S HA 0.324 4.795 4.470 0.001 0.000 0.283 214 S C 0.007 174.623 174.600 0.026 0.000 1.320 214 S CA 0.233 58.440 58.200 0.012 0.000 1.058 214 S CB 0.562 63.762 63.200 -0.000 0.000 0.882 214 S HN 0.155 nan 8.310 nan 0.000 0.498 215 K N 2.659 123.072 120.400 0.021 0.000 2.469 215 K HA 0.385 4.705 4.320 0.001 0.000 0.254 215 K C -1.175 175.435 176.600 0.016 0.000 0.939 215 K CA -0.798 55.514 56.287 0.041 0.000 0.812 215 K CB 2.143 34.673 32.500 0.050 0.000 1.301 215 K HN 0.477 nan 8.250 nan 0.000 0.433 216 T N 1.646 116.220 114.554 0.033 0.000 2.758 216 T HA 0.343 4.694 4.350 0.001 0.000 0.285 216 T C -0.570 174.155 174.700 0.042 0.000 0.981 216 T CA -0.577 61.515 62.100 -0.013 0.000 0.965 216 T CB 1.003 69.795 68.868 -0.127 0.000 0.927 216 T HN 0.158 nan 8.240 nan 0.000 0.448 217 V N 4.368 124.297 119.914 0.026 0.000 2.448 217 V HA 0.641 4.762 4.120 0.001 0.000 0.295 217 V C 0.351 176.468 176.094 0.039 0.000 1.025 217 V CA -0.930 61.398 62.300 0.047 0.000 0.859 217 V CB 1.711 33.562 31.823 0.046 0.000 0.988 217 V HN 1.057 nan 8.190 nan 0.000 0.431 218 T N 0.714 115.300 114.554 0.053 0.000 2.829 218 T HA 0.705 5.056 4.350 0.001 0.000 0.280 218 T C -0.413 174.326 174.700 0.066 0.000 0.999 218 T CA -0.732 61.395 62.100 0.045 0.000 0.983 218 T CB 1.727 70.616 68.868 0.036 0.000 0.968 218 T HN 0.590 nan 8.240 nan 0.000 0.446 219 S N 1.511 117.251 115.700 0.066 0.000 2.672 219 S HA 0.610 5.081 4.470 0.001 0.000 0.291 219 S C -0.869 173.778 174.600 0.078 0.000 1.145 219 S CA -0.525 57.733 58.200 0.097 0.000 1.013 219 S CB 1.208 64.478 63.200 0.117 0.000 1.017 219 S HN 0.820 nan 8.310 nan 0.000 0.487 220 T N 6.383 120.981 114.554 0.074 0.000 2.770 220 T HA 0.506 4.857 4.350 0.001 0.000 0.283 220 T C -0.697 174.018 174.700 0.024 0.000 0.988 220 T CA -0.570 61.549 62.100 0.031 0.000 0.957 220 T CB 0.824 69.686 68.868 -0.009 0.000 0.930 220 T HN 0.539 nan 8.240 nan 0.000 0.443 221 M N 4.936 124.557 119.600 0.035 0.000 2.181 221 M HA 0.511 4.992 4.480 0.001 0.000 0.323 221 M C -0.982 175.329 176.300 0.019 0.000 1.004 221 M CA -0.447 54.884 55.300 0.051 0.000 0.941 221 M CB 1.236 33.917 32.600 0.136 0.000 1.579 221 M HN 0.410 nan 8.290 nan 0.000 0.427 222 L N 0.998 122.200 121.223 -0.034 0.000 2.323 222 L HA 0.914 5.255 4.340 0.001 0.000 0.265 222 L C 1.073 177.960 176.870 0.027 0.000 1.012 222 L CA -0.661 54.164 54.840 -0.024 0.000 0.820 222 L CB 1.895 43.907 42.059 -0.078 0.000 1.334 222 L HN 0.913 nan 8.230 nan 0.000 0.427 223 G N 0.876 109.697 108.800 0.035 0.000 2.611 223 G HA2 -0.324 3.637 3.960 0.001 0.000 0.301 223 G HA3 -0.324 3.637 3.960 0.001 0.000 0.301 223 G C 0.904 175.869 174.900 0.107 0.000 1.233 223 G CA 0.814 45.951 45.100 0.063 0.000 0.993 223 G HN 0.989 nan 8.290 nan 0.000 0.553 224 V N -2.512 117.486 119.914 0.140 0.000 2.720 224 V HA 0.061 4.181 4.120 0.001 0.000 0.256 224 V C 2.493 178.661 176.094 0.123 0.000 1.082 224 V CA 2.828 65.195 62.300 0.111 0.000 1.101 224 V CB -0.841 31.032 31.823 0.082 0.000 0.693 224 V HN 0.599 nan 8.190 nan 0.000 0.479 225 F N 0.816 120.742 119.950 -0.042 0.000 2.293 225 F HA 0.107 4.634 4.527 0.001 0.000 0.300 225 F C 2.671 178.462 175.800 -0.014 0.000 1.086 225 F CA 1.844 59.813 58.000 -0.050 0.000 1.375 225 F CB -0.358 38.566 39.000 -0.127 0.000 1.045 225 F HN 0.111 nan 8.300 nan 0.000 0.516 226 R N -0.013 120.588 120.500 0.168 0.000 2.105 226 R HA -0.030 4.310 4.340 0.001 0.000 0.214 226 R C 2.078 178.413 176.300 0.059 0.000 1.091 226 R CA 0.743 56.901 56.100 0.098 0.000 1.007 226 R CB 0.069 30.413 30.300 0.072 0.000 0.912 226 R HN 0.036 nan 8.270 nan 0.000 0.450 227 E N 0.808 121.038 120.200 0.050 0.000 2.046 227 E HA -0.103 4.248 4.350 0.001 0.000 0.190 227 E C -0.011 176.596 176.600 0.012 0.000 0.982 227 E CA 0.711 57.128 56.400 0.028 0.000 0.800 227 E CB -0.218 29.497 29.700 0.026 0.000 0.756 227 E HN 0.243 nan 8.360 nan 0.000 0.449 228 D N 1.148 121.547 120.400 -0.001 0.000 2.295 228 D HA 0.048 4.688 4.640 0.001 0.000 0.248 228 D C -1.550 174.729 176.300 -0.035 0.000 1.154 228 D CA -2.140 51.846 54.000 -0.024 0.000 0.857 228 D CB 1.722 42.494 40.800 -0.046 0.000 1.117 228 D HN -0.148 nan 8.370 nan 0.000 0.468 229 P HA -0.118 nan 4.420 nan 0.000 0.219 229 P C 0.894 178.171 177.300 -0.038 0.000 1.150 229 P CA 0.899 63.987 63.100 -0.021 0.000 0.814 229 P CB 0.630 32.323 31.700 -0.012 0.000 0.787 230 K N -0.419 119.951 120.400 -0.049 0.000 2.057 230 K HA -0.056 4.265 4.320 0.001 0.000 0.207 230 K C 2.249 178.791 176.600 -0.098 0.000 1.049 230 K CA 1.724 57.975 56.287 -0.060 0.000 0.931 230 K CB -0.855 31.613 32.500 -0.054 0.000 0.714 230 K HN 0.130 nan 8.250 nan 0.000 0.440 231 T N 1.013 115.480 114.554 -0.144 0.000 2.674 231 T HA -0.156 4.195 4.350 0.001 0.000 0.265 231 T C 1.904 176.419 174.700 -0.308 0.000 1.039 231 T CA 1.162 63.092 62.100 -0.284 0.000 1.150 231 T CB -0.141 68.506 68.868 -0.368 0.000 0.864 231 T HN 0.245 nan 8.240 nan 0.000 0.427 232 R N 0.756 121.150 120.500 -0.177 0.000 2.081 232 R HA -0.083 4.258 4.340 0.001 0.000 0.235 232 R C 2.538 178.862 176.300 0.040 0.000 1.131 232 R CA 1.410 57.495 56.100 -0.024 0.000 0.960 232 R CB -0.179 30.152 30.300 0.051 0.000 0.856 232 R HN 0.434 nan 8.270 nan 0.000 0.436 233 E N 0.414 120.611 120.200 -0.006 0.000 2.110 233 E HA -0.251 4.099 4.350 0.001 0.000 0.193 233 E C 1.737 178.329 176.600 -0.013 0.000 0.988 233 E CA 1.352 57.749 56.400 -0.005 0.000 0.804 233 E CB 0.054 29.743 29.700 -0.018 0.000 0.745 233 E HN 0.425 nan 8.360 nan 0.000 0.458 234 E N -0.338 119.845 120.200 -0.029 0.000 2.051 234 E HA -0.205 4.146 4.350 0.001 0.000 0.192 234 E C 2.017 178.636 176.600 0.032 0.000 0.991 234 E CA 1.070 57.456 56.400 -0.024 0.000 0.799 234 E CB -0.321 29.343 29.700 -0.060 0.000 0.748 234 E HN 0.222 nan 8.360 nan 0.000 0.449 235 F N 1.205 121.090 119.950 -0.108 0.000 2.069 235 F HA -0.212 4.315 4.527 0.001 0.000 0.298 235 F C 1.914 177.719 175.800 0.009 0.000 1.113 235 F CA 1.124 59.120 58.000 -0.007 0.000 1.214 235 F CB -0.520 38.536 39.000 0.093 0.000 0.978 235 F HN 0.098 nan 8.300 nan 0.000 0.474 236 L N 0.300 121.454 121.223 -0.115 0.000 2.127 236 L HA -0.194 4.146 4.340 0.001 0.000 0.211 236 L C 2.408 179.154 176.870 -0.208 0.000 1.089 236 L CA 2.135 56.835 54.840 -0.233 0.000 0.757 236 L CB -1.707 40.315 42.059 -0.061 0.000 0.899 236 L HN 0.240 nan 8.230 nan 0.000 0.434 237 T N -1.365 113.112 114.554 -0.129 0.000 2.852 237 T HA -0.042 4.308 4.350 0.001 0.000 0.256 237 T C 1.752 176.376 174.700 -0.126 0.000 1.038 237 T CA 0.391 62.426 62.100 -0.108 0.000 1.141 237 T CB -0.099 68.729 68.868 -0.065 0.000 0.869 237 T HN 0.029 nan 8.240 nan 0.000 0.439 238 L N 1.746 122.901 121.223 -0.113 0.000 2.353 238 L HA 0.116 4.456 4.340 0.001 0.000 0.220 238 L C 2.053 178.831 176.870 -0.155 0.000 1.133 238 L CA 1.127 55.911 54.840 -0.094 0.000 0.798 238 L CB -0.849 41.193 42.059 -0.027 0.000 0.922 238 L HN 0.469 nan 8.230 nan 0.000 0.445 239 I N -4.380 116.015 120.570 -0.291 0.000 3.728 239 I HA 0.094 4.264 4.170 0.001 0.000 0.307 239 I C 1.330 177.210 176.117 -0.394 0.000 1.276 239 I CA -0.156 60.903 61.300 -0.402 0.000 1.285 239 I CB -0.130 37.461 38.000 -0.681 0.000 1.038 239 I HN -0.079 nan 8.210 nan 0.000 0.445 240 R N 2.241 122.582 120.500 -0.266 0.000 2.707 240 R HA 0.244 4.585 4.340 0.001 0.000 0.270 240 R C 0.931 177.152 176.300 -0.131 0.000 1.083 240 R CA 0.692 56.676 56.100 -0.194 0.000 1.182 240 R CB 0.701 30.918 30.300 -0.138 0.000 1.084 240 R HN 0.608 nan 8.270 nan 0.000 0.528 241 S N 0.000 115.643 115.700 -0.094 0.000 2.498 241 S HA 0.000 4.471 4.470 0.001 0.000 0.327 241 S CA 0.000 58.167 58.200 -0.056 0.000 1.107 241 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517