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 1g57_1_A DATA FIRST_RESID 5 DATA SEQUENCE LLSSFGTPFE RVENALAALR EGRGVMVLDX XXXENEGDMI FPAETMTVEQ DATA SEQUENCE MALTIRHGSG IVCLCITEDR RKQLDLPMMV ENNTSAYGTG FTVTIEAAEG DATA SEQUENCE VTTGVSAADR ITTVRAAIAD GAKPSDLNRP GHVFPLRAQA GGVLTRGGHT DATA SEQUENCE EATIDLMTLA GFKPAGVLCE LTNDDGTMAR APECIEFANK HNMALVTIED DATA SEQUENCE LVAYRQAHE 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.985 176.870 0.192 0.000 1.165 5 L CA 0.000 54.900 54.840 0.100 0.000 0.813 5 L CB 0.000 42.105 42.059 0.077 0.000 0.961 6 L N 1.297 122.645 121.223 0.209 0.000 2.628 6 L HA 0.205 4.546 4.340 0.001 0.000 0.229 6 L C 2.102 179.170 176.870 0.331 0.000 1.137 6 L CA 0.786 55.883 54.840 0.428 0.000 0.909 6 L CB -0.052 42.147 42.059 0.234 0.000 1.137 6 L HN 0.535 nan 8.230 nan 0.000 0.470 7 S N -0.226 115.556 115.700 0.137 0.000 2.420 7 S HA -0.205 4.266 4.470 0.001 0.000 0.237 7 S C 2.041 176.640 174.600 -0.003 0.000 1.023 7 S CA 1.598 59.835 58.200 0.061 0.000 0.991 7 S CB -0.388 62.824 63.200 0.021 0.000 0.792 7 S HN 0.545 nan 8.310 nan 0.000 0.488 8 S N 0.855 116.493 115.700 -0.104 0.000 2.474 8 S HA 0.095 4.566 4.470 0.001 0.000 0.235 8 S C 1.083 175.466 174.600 -0.362 0.000 0.997 8 S CA 0.627 58.655 58.200 -0.287 0.000 0.949 8 S CB -0.790 62.193 63.200 -0.363 0.000 0.766 8 S HN 0.638 nan 8.310 nan 0.000 0.517 9 F N 2.271 122.225 119.950 0.008 0.000 2.765 9 F HA 0.476 5.004 4.527 0.001 0.000 0.302 9 F C 1.556 177.365 175.800 0.015 0.000 1.111 9 F CA 0.200 58.206 58.000 0.010 0.000 1.359 9 F CB -0.210 38.796 39.000 0.010 0.000 1.097 9 F HN 0.448 nan 8.300 nan 0.000 0.577 10 G N -0.039 108.840 108.800 0.132 0.000 2.355 10 G HA2 0.140 4.100 3.960 0.001 0.000 0.619 10 G HA3 0.140 4.100 3.960 0.001 0.000 0.619 10 G C -0.347 174.607 174.900 0.089 0.000 1.337 10 G CA -0.808 44.351 45.100 0.098 0.000 0.993 10 G HN 0.213 nan 8.290 nan 0.000 0.599 11 T N -0.966 113.628 114.554 0.067 0.000 2.726 11 T HA 0.560 4.911 4.350 0.001 0.000 0.294 11 T C -0.976 173.767 174.700 0.072 0.000 1.013 11 T CA -0.214 61.907 62.100 0.036 0.000 0.996 11 T CB 1.323 70.189 68.868 -0.004 0.000 1.016 11 T HN 0.277 nan 8.240 nan 0.000 0.529 12 P HA -0.079 nan 4.420 nan 0.000 0.214 12 P C 1.402 178.902 177.300 0.334 0.000 1.163 12 P CA 1.124 64.294 63.100 0.117 0.000 0.889 12 P CB -0.163 31.561 31.700 0.039 0.000 0.790 13 F N 0.044 120.083 119.950 0.148 0.000 2.186 13 F HA -0.100 4.427 4.527 0.001 0.000 0.299 13 F C 2.156 178.044 175.800 0.147 0.000 1.090 13 F CA 0.656 58.800 58.000 0.241 0.000 1.307 13 F CB -1.673 37.513 39.000 0.310 0.000 1.019 13 F HN 0.086 nan 8.300 nan 0.000 0.489 14 E N -0.034 120.337 120.200 0.284 0.000 2.106 14 E HA -0.175 4.176 4.350 0.001 0.000 0.192 14 E C 2.298 178.969 176.600 0.119 0.000 0.984 14 E CA 0.835 57.339 56.400 0.174 0.000 0.806 14 E CB -0.177 29.601 29.700 0.131 0.000 0.750 14 E HN 0.365 nan 8.360 nan 0.000 0.458 15 R N 0.531 121.103 120.500 0.120 0.000 2.083 15 R HA -0.135 4.206 4.340 0.001 0.000 0.237 15 R C 2.469 178.766 176.300 -0.005 0.000 1.137 15 R CA 1.328 57.467 56.100 0.065 0.000 0.951 15 R CB -0.549 29.791 30.300 0.067 0.000 0.851 15 R HN 0.071 nan 8.270 nan 0.000 0.434 16 V N 1.601 121.495 119.914 -0.032 0.000 2.287 16 V HA -0.228 3.893 4.120 0.001 0.000 0.248 16 V C 2.293 178.253 176.094 -0.222 0.000 1.053 16 V CA 1.770 63.931 62.300 -0.232 0.000 1.027 16 V CB -0.432 31.049 31.823 -0.571 0.000 0.646 16 V HN 0.294 nan 8.190 nan 0.000 0.447 17 E N 0.288 120.420 120.200 -0.113 0.000 2.110 17 E HA -0.196 4.155 4.350 0.001 0.000 0.193 17 E C 2.099 178.684 176.600 -0.024 0.000 0.988 17 E CA 1.153 57.523 56.400 -0.049 0.000 0.804 17 E CB -0.506 29.227 29.700 0.055 0.000 0.745 17 E HN 0.581 nan 8.360 nan 0.000 0.458 18 N N 1.008 119.706 118.700 -0.003 0.000 2.120 18 N HA -0.122 4.619 4.740 0.001 0.000 0.188 18 N C 1.742 177.241 175.510 -0.018 0.000 1.024 18 N CA 1.451 54.506 53.050 0.007 0.000 0.852 18 N CB -0.399 38.105 38.487 0.027 0.000 1.003 18 N HN 0.164 nan 8.380 nan 0.000 0.424 19 A N 1.015 123.804 122.820 -0.051 0.000 1.933 19 A HA -0.033 4.288 4.320 0.001 0.000 0.218 19 A C 2.339 179.896 177.584 -0.046 0.000 1.175 19 A CA 0.864 52.862 52.037 -0.065 0.000 0.628 19 A CB -0.640 18.302 19.000 -0.097 0.000 0.814 19 A HN 0.219 nan 8.150 nan 0.000 0.444 20 L N -0.912 120.276 121.223 -0.059 0.000 2.093 20 L HA -0.154 4.187 4.340 0.001 0.000 0.208 20 L C 3.077 179.958 176.870 0.019 0.000 1.085 20 L CA 0.971 55.796 54.840 -0.024 0.000 0.755 20 L CB -0.623 41.399 42.059 -0.062 0.000 0.904 20 L HN 0.429 nan 8.230 nan 0.000 0.435 21 A N 0.289 123.114 122.820 0.009 0.000 1.902 21 A HA -0.158 4.163 4.320 0.001 0.000 0.217 21 A C 2.569 180.180 177.584 0.045 0.000 1.181 21 A CA 1.695 53.747 52.037 0.026 0.000 0.623 21 A CB -0.645 18.368 19.000 0.022 0.000 0.818 21 A HN 0.389 nan 8.150 nan 0.000 0.443 22 A N -0.111 122.728 122.820 0.030 0.000 1.883 22 A HA -0.085 4.236 4.320 0.001 0.000 0.217 22 A C 2.181 179.805 177.584 0.067 0.000 1.186 22 A CA 1.583 53.640 52.037 0.034 0.000 0.624 22 A CB -0.655 18.343 19.000 -0.002 0.000 0.822 22 A HN 0.483 nan 8.150 nan 0.000 0.444 23 L N -1.169 120.103 121.223 0.083 0.000 2.017 23 L HA -0.200 4.141 4.340 0.001 0.000 0.208 23 L C 2.858 179.939 176.870 0.351 0.000 1.073 23 L CA 1.568 56.502 54.840 0.156 0.000 0.745 23 L CB -0.519 41.650 42.059 0.182 0.000 0.894 23 L HN 0.350 nan 8.230 nan 0.000 0.432 24 R N 0.237 120.915 120.500 0.296 0.000 2.120 24 R HA -0.164 4.176 4.340 0.001 0.000 0.234 24 R C 1.756 178.178 176.300 0.204 0.000 1.123 24 R CA 1.255 57.498 56.100 0.238 0.000 0.975 24 R CB -0.232 30.097 30.300 0.049 0.000 0.866 24 R HN 0.479 nan 8.270 nan 0.000 0.446 25 E N -0.617 119.669 120.200 0.144 0.000 2.502 25 E HA 0.044 4.395 4.350 0.001 0.000 0.194 25 E C 0.777 177.451 176.600 0.122 0.000 1.062 25 E CA 0.327 56.793 56.400 0.110 0.000 0.867 25 E CB 0.463 30.207 29.700 0.074 0.000 0.888 25 E HN 0.523 nan 8.360 nan 0.000 0.510 26 G N 1.843 110.737 108.800 0.157 0.000 2.159 26 G HA2 -0.327 3.634 3.960 0.001 0.000 0.256 26 G HA3 -0.327 3.634 3.960 0.001 0.000 0.256 26 G C 0.234 175.218 174.900 0.140 0.000 0.977 26 G CA 0.103 45.279 45.100 0.126 0.000 0.652 26 G HN 0.173 nan 8.290 nan 0.000 0.531 27 R N -0.023 120.551 120.500 0.123 0.000 2.553 27 R HA 0.583 4.923 4.340 0.001 0.000 0.263 27 R C 1.107 177.449 176.300 0.069 0.000 1.066 27 R CA -0.035 56.142 56.100 0.130 0.000 1.135 27 R CB 0.685 31.028 30.300 0.072 0.000 1.148 27 R HN 0.241 nan 8.270 nan 0.000 0.558 28 G N -0.168 108.619 108.800 -0.021 0.000 2.535 28 G HA2 0.468 4.428 3.960 0.001 0.000 0.303 28 G HA3 0.468 4.428 3.960 0.001 0.000 0.303 28 G C -1.010 173.699 174.900 -0.319 0.000 1.237 28 G CA -0.460 44.322 45.100 -0.531 0.000 0.986 28 G HN 0.270 nan 8.290 nan 0.000 0.494 29 V N 0.992 120.664 119.914 -0.404 0.000 2.709 29 V HA 0.383 4.504 4.120 0.001 0.000 0.308 29 V C -0.430 175.541 176.094 -0.206 0.000 1.062 29 V CA -0.808 61.355 62.300 -0.228 0.000 0.901 29 V CB 1.948 33.669 31.823 -0.171 0.000 1.003 29 V HN 0.609 nan 8.190 nan 0.000 0.425 30 M N 4.544 124.067 119.600 -0.128 0.000 2.063 30 M HA 0.427 4.907 4.480 0.001 0.000 0.348 30 M C -0.755 175.501 176.300 -0.074 0.000 1.180 30 M CA -0.311 54.938 55.300 -0.086 0.000 1.059 30 M CB 1.126 33.698 32.600 -0.047 0.000 1.544 30 M HN 0.381 nan 8.290 nan 0.000 0.447 31 V N 6.109 126.006 119.914 -0.028 0.000 2.350 31 V HA 0.458 4.579 4.120 0.001 0.000 0.276 31 V C 0.225 176.390 176.094 0.117 0.000 1.028 31 V CA -0.618 61.697 62.300 0.025 0.000 0.860 31 V CB 1.419 33.290 31.823 0.080 0.000 0.990 31 V HN 0.674 nan 8.190 nan 0.000 0.453 32 L N 4.068 125.316 121.223 0.042 0.000 2.334 32 L HA 0.724 5.065 4.340 0.001 0.000 0.275 32 L C -0.353 176.526 176.870 0.015 0.000 1.036 32 L CA -0.301 54.580 54.840 0.069 0.000 0.807 32 L CB 1.750 43.816 42.059 0.010 0.000 1.231 32 L HN 0.585 nan 8.230 nan 0.000 0.438 39 N N 2.714 121.421 118.700 0.013 0.000 2.492 39 N HA 0.019 4.760 4.740 0.001 0.000 0.260 39 N C -0.839 174.671 175.510 0.001 0.000 1.215 39 N CA 0.458 53.515 53.050 0.012 0.000 0.923 39 N CB 0.828 39.320 38.487 0.008 0.000 1.092 39 N HN 0.454 nan 8.380 nan 0.000 0.448 40 E N 1.795 122.005 120.200 0.016 0.000 2.241 40 E HA 0.460 4.810 4.350 0.001 0.000 0.263 40 E C -1.157 175.439 176.600 -0.006 0.000 0.882 40 E CA -1.046 55.340 56.400 -0.024 0.000 0.769 40 E CB 0.853 30.524 29.700 -0.050 0.000 1.185 40 E HN 0.699 nan 8.360 nan 0.000 0.415 41 G N 3.442 112.193 108.800 -0.083 0.000 2.417 41 G HA2 0.403 4.364 3.960 0.001 0.000 0.320 41 G HA3 0.403 4.364 3.960 0.001 0.000 0.320 41 G C -0.985 173.791 174.900 -0.206 0.000 1.204 41 G CA -0.512 44.542 45.100 -0.075 0.000 0.923 41 G HN 0.480 nan 8.290 nan 0.000 0.466 42 D N 1.679 121.936 120.400 -0.238 0.000 2.192 42 D HA 0.397 5.038 4.640 0.001 0.000 0.246 42 D C 0.308 176.517 176.300 -0.152 0.000 1.042 42 D CA -0.201 53.633 54.000 -0.276 0.000 0.847 42 D CB 1.825 42.385 40.800 -0.401 0.000 1.186 42 D HN 0.213 nan 8.370 nan 0.000 0.461 43 M N 2.301 121.819 119.600 -0.138 0.000 2.162 43 M HA 0.385 4.865 4.480 0.001 0.000 0.356 43 M C -0.026 176.166 176.300 -0.180 0.000 1.303 43 M CA -0.283 54.934 55.300 -0.138 0.000 1.116 43 M CB 0.535 33.144 32.600 0.015 0.000 1.632 43 M HN 0.373 nan 8.290 nan 0.000 0.469 44 I N -0.259 120.081 120.570 -0.384 0.000 2.730 44 I HA 0.801 4.972 4.170 0.001 0.000 0.298 44 I C -1.705 174.023 176.117 -0.649 0.000 1.089 44 I CA -0.697 60.421 61.300 -0.303 0.000 1.041 44 I CB 1.981 39.892 38.000 -0.150 0.000 1.235 44 I HN 0.495 nan 8.210 nan 0.000 0.423 45 F N 2.918 122.833 119.950 -0.059 0.000 2.626 45 F HA 0.681 5.209 4.527 0.001 0.000 0.311 45 F C -2.589 173.113 175.800 -0.163 0.000 1.088 45 F CA -2.353 55.588 58.000 -0.098 0.000 0.949 45 F CB 1.850 40.801 39.000 -0.081 0.000 1.322 45 F HN 0.243 nan 8.300 nan 0.000 0.461 46 P HA 0.197 nan 4.420 nan 0.000 0.275 46 P C -0.078 177.114 177.300 -0.180 0.000 1.227 46 P CA 0.031 62.929 63.100 -0.338 0.000 0.781 46 P CB 1.126 32.213 31.700 -1.022 0.000 0.906 47 A N 3.301 126.045 122.820 -0.127 0.000 1.972 47 A HA -0.199 4.122 4.320 0.001 0.000 0.219 47 A C 1.794 179.332 177.584 -0.077 0.000 1.169 47 A CA 1.555 53.553 52.037 -0.066 0.000 0.635 47 A CB -0.991 17.991 19.000 -0.029 0.000 0.810 47 A HN 0.598 nan 8.150 nan 0.000 0.446 48 E N -0.955 119.180 120.200 -0.109 0.000 2.274 48 E HA -0.090 4.261 4.350 0.001 0.000 0.194 48 E C 1.842 178.412 176.600 -0.051 0.000 0.996 48 E CA 1.401 57.774 56.400 -0.044 0.000 0.840 48 E CB -0.010 29.717 29.700 0.045 0.000 0.772 48 E HN 0.843 nan 8.360 nan 0.000 0.491 49 T N -2.473 112.007 114.554 -0.124 0.000 2.971 49 T HA 0.182 4.533 4.350 0.001 0.000 0.252 49 T C 0.774 175.435 174.700 -0.065 0.000 1.022 49 T CA -0.445 61.617 62.100 -0.065 0.000 0.980 49 T CB 0.077 68.905 68.868 -0.066 0.000 1.044 49 T HN -0.067 nan 8.240 nan 0.000 0.501 50 M N 4.230 123.776 119.600 -0.090 0.000 2.251 50 M HA 0.205 4.686 4.480 0.001 0.000 0.343 50 M C 0.262 176.466 176.300 -0.160 0.000 1.245 50 M CA 0.400 55.604 55.300 -0.160 0.000 1.061 50 M CB 0.602 33.095 32.600 -0.178 0.000 1.723 50 M HN 0.488 nan 8.290 nan 0.000 0.449 51 T N 1.061 115.490 114.554 -0.208 0.000 2.948 51 T HA 0.385 4.736 4.350 0.001 0.000 0.285 51 T C 0.988 175.592 174.700 -0.161 0.000 1.019 51 T CA -1.146 60.866 62.100 -0.145 0.000 1.013 51 T CB 1.321 70.123 68.868 -0.109 0.000 1.117 51 T HN 0.516 nan 8.240 nan 0.000 0.533 52 V N 1.313 121.164 119.914 -0.105 0.000 2.332 52 V HA -0.153 3.967 4.120 0.001 0.000 0.248 52 V C 2.701 178.734 176.094 -0.102 0.000 1.055 52 V CA 2.190 64.435 62.300 -0.092 0.000 1.038 52 V CB -1.130 30.656 31.823 -0.061 0.000 0.651 52 V HN 0.898 nan 8.190 nan 0.000 0.450 53 E N -0.084 120.060 120.200 -0.094 0.000 2.110 53 E HA -0.219 4.132 4.350 0.001 0.000 0.193 53 E C 2.291 178.818 176.600 -0.123 0.000 0.988 53 E CA 1.179 57.531 56.400 -0.080 0.000 0.804 53 E CB -0.307 29.364 29.700 -0.049 0.000 0.745 53 E HN 0.665 nan 8.360 nan 0.000 0.458 54 Q N -0.527 119.139 119.800 -0.224 0.000 2.124 54 Q HA -0.143 4.198 4.340 0.001 0.000 0.202 54 Q C 2.107 177.885 176.000 -0.370 0.000 0.977 54 Q CA 1.391 56.941 55.803 -0.422 0.000 0.850 54 Q CB -0.161 28.056 28.738 -0.868 0.000 0.901 54 Q HN 0.235 nan 8.270 nan 0.000 0.429 55 M N 0.588 120.021 119.600 -0.279 0.000 2.175 55 M HA -0.072 4.409 4.480 0.001 0.000 0.264 55 M C 1.927 178.174 176.300 -0.089 0.000 1.063 55 M CA 1.719 56.919 55.300 -0.167 0.000 1.119 55 M CB -0.372 32.153 32.600 -0.125 0.000 1.377 55 M HN 0.149 nan 8.290 nan 0.000 0.415 56 A N -0.332 122.441 122.820 -0.079 0.000 1.933 56 A HA -0.107 4.214 4.320 0.001 0.000 0.218 56 A C 2.140 179.710 177.584 -0.025 0.000 1.175 56 A CA 1.652 53.660 52.037 -0.047 0.000 0.628 56 A CB -1.113 17.862 19.000 -0.042 0.000 0.814 56 A HN 0.561 nan 8.150 nan 0.000 0.444 57 L N 0.423 121.640 121.223 -0.010 0.000 2.083 57 L HA -0.143 4.197 4.340 0.001 0.000 0.209 57 L C 2.818 179.769 176.870 0.134 0.000 1.083 57 L CA 2.766 57.655 54.840 0.081 0.000 0.752 57 L CB -0.693 41.401 42.059 0.058 0.000 0.899 57 L HN 0.595 nan 8.230 nan 0.000 0.433 58 T N -2.977 111.624 114.554 0.078 0.000 2.857 58 T HA -0.134 4.217 4.350 0.001 0.000 0.266 58 T C 1.948 176.669 174.700 0.034 0.000 1.048 58 T CA 1.560 63.715 62.100 0.093 0.000 1.139 58 T CB -0.738 68.198 68.868 0.114 0.000 0.874 58 T HN 0.353 nan 8.240 nan 0.000 0.455 59 I N 1.154 121.726 120.570 0.004 0.000 2.252 59 I HA -0.045 4.126 4.170 0.001 0.000 0.245 59 I C 2.997 179.079 176.117 -0.058 0.000 1.102 59 I CA 1.253 62.544 61.300 -0.015 0.000 1.385 59 I CB -0.315 37.675 38.000 -0.017 0.000 1.064 59 I HN 0.190 nan 8.210 nan 0.000 0.414 60 R N 0.859 121.297 120.500 -0.104 0.000 2.075 60 R HA -0.146 4.195 4.340 0.001 0.000 0.232 60 R C 1.726 177.798 176.300 -0.380 0.000 1.126 60 R CA 1.957 57.908 56.100 -0.249 0.000 0.963 60 R CB -0.587 29.521 30.300 -0.319 0.000 0.858 60 R HN 0.429 nan 8.270 nan 0.000 0.435 61 H N -1.411 117.662 119.070 0.006 0.000 2.652 61 H HA 0.410 4.966 4.556 0.001 0.000 0.274 61 H C 0.500 175.737 175.328 -0.152 0.000 1.021 61 H CA 0.164 56.181 56.048 -0.053 0.000 1.187 61 H CB 0.848 30.587 29.762 -0.038 0.000 1.505 61 H HN 0.342 nan 8.280 nan 0.000 0.530 62 G N -0.460 108.322 108.800 -0.030 0.000 2.642 62 G HA2 0.190 4.151 3.960 0.001 0.000 0.291 62 G HA3 0.190 4.151 3.960 0.001 0.000 0.291 62 G C 1.054 175.920 174.900 -0.057 0.000 1.345 62 G CA -0.054 45.007 45.100 -0.065 0.000 1.043 62 G HN 0.284 nan 8.290 nan 0.000 0.528 63 S N -1.861 113.802 115.700 -0.062 0.000 2.474 63 S HA 0.180 4.651 4.470 0.001 0.000 0.235 63 S C 2.009 176.585 174.600 -0.039 0.000 0.997 63 S CA 1.294 59.459 58.200 -0.057 0.000 0.949 63 S CB -0.271 62.886 63.200 -0.071 0.000 0.766 63 S HN 2.398 nan 8.310 nan 0.000 0.517 64 G N 1.009 109.800 108.800 -0.016 0.000 2.205 64 G HA2 -0.251 3.709 3.960 0.001 0.000 0.261 64 G HA3 -0.251 3.709 3.960 0.001 0.000 0.261 64 G C 0.112 175.048 174.900 0.060 0.000 0.980 64 G CA 0.240 45.352 45.100 0.020 0.000 0.632 64 G HN 0.631 nan 8.290 nan 0.000 0.533 65 I N 2.227 122.787 120.570 -0.018 0.000 2.224 65 I HA 0.320 4.491 4.170 0.001 0.000 0.293 65 I C 0.411 176.566 176.117 0.064 0.000 1.155 65 I CA -0.589 60.639 61.300 -0.120 0.000 1.297 65 I CB 0.946 38.736 38.000 -0.351 0.000 1.487 65 I HN -0.087 nan 8.210 nan 0.000 0.564 66 V N 4.706 124.779 119.914 0.266 0.000 2.432 66 V HA 0.186 4.307 4.120 0.001 0.000 0.271 66 V C 0.230 176.528 176.094 0.339 0.000 1.046 66 V CA -0.385 62.051 62.300 0.227 0.000 0.945 66 V CB 0.904 32.825 31.823 0.163 0.000 0.992 66 V HN 0.688 nan 8.190 nan 0.000 0.471 67 C N 5.865 125.299 119.300 0.223 0.000 2.435 67 C HA 0.658 5.119 4.460 0.001 0.000 0.333 67 C C 0.006 175.069 174.990 0.121 0.000 1.202 67 C CA -0.745 58.404 59.018 0.219 0.000 1.830 67 C CB 1.178 28.994 27.740 0.128 0.000 2.326 67 C HN 0.778 nan 8.230 nan 0.000 0.507 68 L N 3.127 124.412 121.223 0.104 0.000 2.277 68 L HA 0.502 4.843 4.340 0.001 0.000 0.284 68 L C -0.417 176.472 176.870 0.032 0.000 1.028 68 L CA 0.073 54.946 54.840 0.055 0.000 0.835 68 L CB 0.072 42.156 42.059 0.042 0.000 1.215 68 L HN 0.824 nan 8.230 nan 0.000 0.425 69 C N 6.657 125.967 119.300 0.016 0.000 2.499 69 C HA 0.613 5.074 4.460 0.001 0.000 0.386 69 C C 0.484 175.477 174.990 0.004 0.000 1.293 69 C CA -0.736 58.281 59.018 -0.002 0.000 1.884 69 C CB -1.229 26.507 27.740 -0.008 0.000 2.509 69 C HN 0.804 nan 8.230 nan 0.000 0.566 70 I N 0.903 121.474 120.570 0.002 0.000 3.074 70 I HA 0.745 4.916 4.170 0.001 0.000 0.310 70 I C 0.146 176.266 176.117 0.005 0.000 1.153 70 I CA -0.410 60.894 61.300 0.008 0.000 0.993 70 I CB 2.050 40.057 38.000 0.012 0.000 1.237 70 I HN 0.553 nan 8.210 nan 0.000 0.443 71 T N -1.332 113.228 114.554 0.009 0.000 2.874 71 T HA 0.253 4.604 4.350 0.001 0.000 0.281 71 T C 0.757 175.462 174.700 0.009 0.000 0.994 71 T CA -0.059 62.046 62.100 0.009 0.000 1.015 71 T CB 1.791 70.665 68.868 0.012 0.000 1.028 71 T HN 0.856 nan 8.240 nan 0.000 0.523 72 E N 0.413 120.618 120.200 0.008 0.000 2.118 72 E HA -0.163 4.187 4.350 0.001 0.000 0.195 72 E C 1.435 178.041 176.600 0.010 0.000 0.992 72 E CA 1.548 57.954 56.400 0.010 0.000 0.804 72 E CB -0.524 29.182 29.700 0.009 0.000 0.741 72 E HN 0.712 nan 8.360 nan 0.000 0.458 73 D N -0.445 119.961 120.400 0.010 0.000 2.104 73 D HA -0.172 4.469 4.640 0.001 0.000 0.194 73 D C 1.952 178.258 176.300 0.011 0.000 0.994 73 D CA 1.335 55.341 54.000 0.010 0.000 0.830 73 D CB -0.245 40.562 40.800 0.011 0.000 0.959 73 D HN 0.055 nan 8.370 nan 0.000 0.452 74 R N 1.081 121.588 120.500 0.012 0.000 2.081 74 R HA -0.022 4.319 4.340 0.001 0.000 0.235 74 R C 2.113 178.420 176.300 0.012 0.000 1.131 74 R CA 1.376 57.483 56.100 0.012 0.000 0.960 74 R CB -0.398 29.910 30.300 0.013 0.000 0.856 74 R HN 0.060 nan 8.270 nan 0.000 0.436 75 R N 0.434 120.942 120.500 0.013 0.000 2.083 75 R HA -0.148 4.192 4.340 0.001 0.000 0.237 75 R C 1.851 178.159 176.300 0.013 0.000 1.137 75 R CA 2.179 58.287 56.100 0.014 0.000 0.951 75 R CB -0.118 30.192 30.300 0.016 0.000 0.851 75 R HN 0.206 nan 8.270 nan 0.000 0.434 76 K N -0.013 120.394 120.400 0.012 0.000 2.097 76 K HA -0.191 4.130 4.320 0.001 0.000 0.205 76 K C 2.212 178.817 176.600 0.009 0.000 1.050 76 K CA 1.529 57.822 56.287 0.010 0.000 0.938 76 K CB -0.101 32.404 32.500 0.010 0.000 0.718 76 K HN 0.275 nan 8.250 nan 0.000 0.442 77 Q N 0.908 120.713 119.800 0.009 0.000 2.124 77 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 77 Q C 1.579 177.583 176.000 0.007 0.000 0.977 77 Q CA 1.202 57.010 55.803 0.008 0.000 0.850 77 Q CB 0.089 28.832 28.738 0.008 0.000 0.901 77 Q HN 0.299 nan 8.270 nan 0.000 0.429 78 L N 0.262 121.490 121.223 0.007 0.000 2.591 78 L HA 0.052 4.393 4.340 0.001 0.000 0.228 78 L C 0.150 177.023 176.870 0.005 0.000 1.133 78 L CA 0.045 54.888 54.840 0.006 0.000 0.880 78 L CB 0.034 42.096 42.059 0.006 0.000 1.033 78 L HN 0.265 nan 8.230 nan 0.000 0.450 79 D N 1.117 121.521 120.400 0.007 0.000 2.689 79 D HA -0.222 4.419 4.640 0.001 0.000 0.237 79 D C -0.443 175.862 176.300 0.008 0.000 1.148 79 D CA 0.606 54.610 54.000 0.007 0.000 0.656 79 D CB -0.956 39.847 40.800 0.005 0.000 1.050 79 D HN 0.169 nan 8.370 nan 0.000 0.426 80 L N 0.815 122.045 121.223 0.012 0.000 2.262 80 L HA 0.485 4.826 4.340 0.001 0.000 0.288 80 L C -1.760 175.123 176.870 0.021 0.000 1.035 80 L CA -1.780 53.069 54.840 0.015 0.000 0.820 80 L CB 1.336 43.407 42.059 0.019 0.000 1.204 80 L HN -0.025 nan 8.230 nan 0.000 0.424 81 P HA 0.143 nan 4.420 nan 0.000 0.274 81 P C -0.293 177.030 177.300 0.039 0.000 1.237 81 P CA -0.588 62.527 63.100 0.026 0.000 0.793 81 P CB 0.504 32.217 31.700 0.021 0.000 0.977 82 M N 1.781 121.407 119.600 0.043 0.000 2.250 82 M HA 0.077 4.558 4.480 0.001 0.000 0.325 82 M C 1.764 178.103 176.300 0.066 0.000 1.084 82 M CA 0.319 55.656 55.300 0.061 0.000 1.161 82 M CB -0.350 32.283 32.600 0.054 0.000 1.481 82 M HN 0.532 nan 8.290 nan 0.000 0.449 83 M N 2.126 121.783 119.600 0.095 0.000 2.117 83 M HA -0.069 4.412 4.480 0.001 0.000 0.262 83 M C 0.362 176.695 176.300 0.054 0.000 1.065 83 M CA 1.306 56.654 55.300 0.079 0.000 1.114 83 M CB 0.338 33.001 32.600 0.105 0.000 1.361 83 M HN 0.539 nan 8.290 nan 0.000 0.408 84 V N -2.969 116.981 119.914 0.061 0.000 2.960 84 V HA 0.372 4.493 4.120 0.001 0.000 0.315 84 V C 0.387 176.504 176.094 0.038 0.000 1.087 84 V CA -0.872 61.453 62.300 0.043 0.000 0.982 84 V CB 1.703 33.551 31.823 0.042 0.000 1.039 84 V HN 0.284 nan 8.190 nan 0.000 0.437 85 E N 1.458 121.674 120.200 0.028 0.000 2.060 85 E HA -0.013 4.338 4.350 0.001 0.000 0.189 85 E C 0.179 176.793 176.600 0.024 0.000 0.974 85 E CA 1.041 57.455 56.400 0.024 0.000 0.808 85 E CB 0.142 29.852 29.700 0.017 0.000 0.768 85 E HN 0.780 nan 8.360 nan 0.000 0.453 86 N N 1.999 120.712 118.700 0.022 0.000 2.699 86 N HA -0.005 4.736 4.740 0.001 0.000 0.232 86 N C -1.059 174.467 175.510 0.026 0.000 1.027 86 N CA -0.185 52.877 53.050 0.021 0.000 0.920 86 N CB 0.203 38.698 38.487 0.014 0.000 1.148 86 N HN -0.080 nan 8.380 nan 0.000 0.509 87 N N 1.801 120.521 118.700 0.034 0.000 2.416 87 N HA -0.011 4.730 4.740 0.001 0.000 0.265 87 N C 0.203 175.734 175.510 0.035 0.000 1.195 87 N CA 0.314 53.391 53.050 0.045 0.000 0.943 87 N CB 0.573 39.095 38.487 0.059 0.000 1.115 87 N HN 0.564 nan 8.380 nan 0.000 0.481 88 T N -0.899 113.674 114.554 0.032 0.000 3.134 88 T HA 0.084 4.435 4.350 0.001 0.000 0.260 88 T C 0.751 175.463 174.700 0.019 0.000 1.027 88 T CA -0.576 61.535 62.100 0.018 0.000 0.913 88 T CB -0.417 68.457 68.868 0.009 0.000 1.046 88 T HN 0.386 nan 8.240 nan 0.000 0.553 89 S N 0.816 116.544 115.700 0.048 0.000 2.568 89 S HA 0.526 4.997 4.470 0.001 0.000 0.282 89 S C 1.850 176.462 174.600 0.021 0.000 1.338 89 S CA -0.237 58.002 58.200 0.065 0.000 1.045 89 S CB 0.917 64.199 63.200 0.136 0.000 0.873 89 S HN 0.484 nan 8.310 nan 0.000 0.516 90 A N 2.315 125.118 122.820 -0.029 0.000 1.892 90 A HA -0.101 4.220 4.320 0.001 0.000 0.218 90 A C 1.541 178.958 177.584 -0.279 0.000 1.188 90 A CA 1.655 53.556 52.037 -0.227 0.000 0.631 90 A CB -1.203 17.543 19.000 -0.423 0.000 0.822 90 A HN 0.984 nan 8.150 nan 0.000 0.447 91 Y N -1.021 119.296 120.300 0.029 0.000 2.457 91 Y HA 0.403 4.954 4.550 0.001 0.000 0.263 91 Y C 1.636 177.546 175.900 0.017 0.000 1.164 91 Y CA -0.006 58.106 58.100 0.021 0.000 1.274 91 Y CB -0.172 38.301 38.460 0.022 0.000 1.097 91 Y HN 0.446 nan 8.280 nan 0.000 0.523 92 G N 1.366 110.245 108.800 0.133 0.000 2.295 92 G HA2 -0.293 3.668 3.960 0.001 0.000 0.287 92 G HA3 -0.293 3.668 3.960 0.001 0.000 0.287 92 G C -0.008 174.942 174.900 0.083 0.000 1.055 92 G CA 0.318 45.473 45.100 0.091 0.000 0.922 92 G HN 0.270 nan 8.290 nan 0.000 0.503 93 T N 0.094 114.712 114.554 0.107 0.000 2.902 93 T HA 0.435 4.785 4.350 0.001 0.000 0.301 93 T C 1.513 176.203 174.700 -0.016 0.000 1.012 93 T CA 0.483 62.587 62.100 0.006 0.000 1.151 93 T CB 1.656 70.547 68.868 0.039 0.000 0.946 93 T HN 1.073 nan 8.240 nan 0.000 0.542 94 G N 2.563 111.289 108.800 -0.124 0.000 3.452 94 G HA2 0.268 4.229 3.960 0.001 0.000 0.258 94 G HA3 0.268 4.229 3.960 0.001 0.000 0.258 94 G C -0.020 174.831 174.900 -0.082 0.000 1.305 94 G CA -0.582 44.474 45.100 -0.073 0.000 1.514 94 G HN 0.658 nan 8.290 nan 0.000 0.593 95 F N 1.678 121.657 119.950 0.047 0.000 2.578 95 F HA 0.241 4.769 4.527 0.001 0.000 0.376 95 F C 1.675 177.508 175.800 0.054 0.000 1.085 95 F CA 0.038 58.075 58.000 0.062 0.000 1.260 95 F CB 0.870 39.910 39.000 0.067 0.000 1.095 95 F HN 0.134 nan 8.300 nan 0.000 0.573 96 T N -0.047 114.651 114.554 0.239 0.000 2.880 96 T HA 0.559 4.910 4.350 0.001 0.000 0.279 96 T C -0.031 174.760 174.700 0.151 0.000 0.990 96 T CA -1.057 61.132 62.100 0.148 0.000 0.938 96 T CB 0.988 69.912 68.868 0.093 0.000 1.206 96 T HN 0.253 nan 8.240 nan 0.000 0.573 97 V N 2.376 122.341 119.914 0.085 0.000 2.901 97 V HA 0.258 4.379 4.120 0.001 0.000 0.307 97 V C 1.453 177.569 176.094 0.036 0.000 1.084 97 V CA 0.148 62.478 62.300 0.050 0.000 1.184 97 V CB 0.620 32.456 31.823 0.021 0.000 0.941 97 V HN 1.241 nan 8.190 nan 0.000 0.493 98 T N 3.621 118.170 114.554 -0.009 0.000 2.849 98 T HA 0.705 5.055 4.350 0.001 0.000 0.284 98 T C -0.417 174.208 174.700 -0.126 0.000 1.004 98 T CA -0.504 61.536 62.100 -0.100 0.000 1.021 98 T CB 1.112 69.849 68.868 -0.220 0.000 1.013 98 T HN 0.697 nan 8.240 nan 0.000 0.527 99 I N -2.222 118.245 120.570 -0.172 0.000 2.969 99 I HA 0.930 5.100 4.170 0.001 0.000 0.307 99 I C -1.156 174.890 176.117 -0.117 0.000 1.149 99 I CA -1.335 59.897 61.300 -0.113 0.000 1.008 99 I CB 2.530 40.491 38.000 -0.065 0.000 1.232 99 I HN 0.619 nan 8.210 nan 0.000 0.435 100 E N 2.480 122.641 120.200 -0.065 0.000 2.308 100 E HA 0.715 5.065 4.350 0.001 0.000 0.275 100 E C -0.905 175.682 176.600 -0.023 0.000 0.890 100 E CA -0.644 55.737 56.400 -0.032 0.000 0.754 100 E CB 2.303 32.000 29.700 -0.005 0.000 1.207 100 E HN 0.947 nan 8.360 nan 0.000 0.426 101 A N 2.494 125.303 122.820 -0.018 0.000 2.531 101 A HA 0.411 4.732 4.320 0.001 0.000 0.236 101 A C 1.025 178.602 177.584 -0.012 0.000 1.062 101 A CA 0.771 52.799 52.037 -0.015 0.000 0.760 101 A CB 0.355 19.346 19.000 -0.015 0.000 0.995 101 A HN 0.783 nan 8.150 nan 0.000 0.501 102 A N 1.595 124.408 122.820 -0.010 0.000 2.119 102 A HA 0.182 4.503 4.320 0.001 0.000 0.216 102 A C 0.785 178.365 177.584 -0.008 0.000 1.152 102 A CA 0.907 52.938 52.037 -0.008 0.000 0.708 102 A CB -0.042 18.954 19.000 -0.008 0.000 0.805 102 A HN 0.776 nan 8.150 nan 0.000 0.460 103 E N -2.594 117.601 120.200 -0.008 0.000 2.343 103 E HA 0.463 4.814 4.350 0.001 0.000 0.270 103 E C 0.242 176.836 176.600 -0.010 0.000 0.895 103 E CA -0.113 56.282 56.400 -0.008 0.000 0.767 103 E CB 1.480 31.176 29.700 -0.007 0.000 1.248 103 E HN 0.621 nan 8.360 nan 0.000 0.440 104 G N 0.152 108.946 108.800 -0.011 0.000 2.143 104 G HA2 -0.242 3.718 3.960 0.001 0.000 0.249 104 G HA3 -0.242 3.718 3.960 0.001 0.000 0.249 104 G C 0.161 175.051 174.900 -0.016 0.000 0.981 104 G CA 0.470 45.562 45.100 -0.013 0.000 0.665 104 G HN 0.591 nan 8.290 nan 0.000 0.528 105 V N -3.212 116.692 119.914 -0.016 0.000 3.102 105 V HA 0.965 5.086 4.120 0.001 0.000 0.312 105 V C 0.730 176.812 176.094 -0.021 0.000 1.135 105 V CA 0.668 62.955 62.300 -0.021 0.000 1.022 105 V CB 1.490 33.301 31.823 -0.020 0.000 1.056 105 V HN 0.915 nan 8.190 nan 0.000 0.436 106 T N -1.543 112.994 114.554 -0.028 0.000 3.556 106 T HA 0.092 4.443 4.350 0.001 0.000 0.204 106 T C 1.575 176.256 174.700 -0.032 0.000 0.896 106 T CA 1.218 63.302 62.100 -0.027 0.000 1.380 106 T CB -0.720 68.129 68.868 -0.030 0.000 1.584 106 T HN 1.223 nan 8.240 nan 0.000 0.411 107 T N -1.314 113.208 114.554 -0.054 0.000 3.088 107 T HA 0.411 4.761 4.350 0.001 0.000 0.259 107 T C 1.950 176.573 174.700 -0.127 0.000 1.122 107 T CA 1.030 63.083 62.100 -0.078 0.000 1.095 107 T CB -0.586 68.218 68.868 -0.106 0.000 0.930 107 T HN 1.397 nan 8.240 nan 0.000 0.508 108 G N 0.279 109.017 108.800 -0.104 0.000 2.253 108 G HA2 -0.325 3.636 3.960 0.001 0.000 0.251 108 G HA3 -0.325 3.636 3.960 0.001 0.000 0.251 108 G C 0.920 175.705 174.900 -0.193 0.000 0.998 108 G CA 0.341 45.388 45.100 -0.088 0.000 0.621 108 G HN 0.616 nan 8.290 nan 0.000 0.524 109 V N 1.891 121.622 119.914 -0.305 0.000 2.725 109 V HA 0.169 4.290 4.120 0.001 0.000 0.247 109 V C 2.095 178.110 176.094 -0.132 0.000 1.058 109 V CA 1.477 63.600 62.300 -0.294 0.000 1.080 109 V CB -0.108 31.488 31.823 -0.379 0.000 0.713 109 V HN 1.062 nan 8.190 nan 0.000 0.465 110 S N 1.164 116.801 115.700 -0.105 0.000 2.580 110 S HA 0.365 4.835 4.470 0.001 0.000 0.266 110 S C 1.528 176.095 174.600 -0.055 0.000 1.354 110 S CA 0.149 58.307 58.200 -0.069 0.000 1.008 110 S CB 1.332 64.496 63.200 -0.060 0.000 0.898 110 S HN 0.449 nan 8.310 nan 0.000 0.555 111 A N 2.346 125.137 122.820 -0.048 0.000 1.917 111 A HA 0.046 4.367 4.320 0.001 0.000 0.219 111 A C 2.447 180.001 177.584 -0.050 0.000 1.182 111 A CA 2.101 54.110 52.037 -0.047 0.000 0.633 111 A CB -1.733 17.237 19.000 -0.050 0.000 0.819 111 A HN 1.441 nan 8.150 nan 0.000 0.448 112 A N -0.349 122.443 122.820 -0.047 0.000 1.930 112 A HA -0.133 4.188 4.320 0.001 0.000 0.217 112 A C 1.744 179.303 177.584 -0.041 0.000 1.175 112 A CA 1.833 53.844 52.037 -0.043 0.000 0.627 112 A CB -0.514 18.463 19.000 -0.038 0.000 0.815 112 A HN 0.462 nan 8.150 nan 0.000 0.443 113 D N -0.280 120.093 120.400 -0.044 0.000 2.117 113 D HA -0.104 4.536 4.640 0.001 0.000 0.198 113 D C 2.221 178.499 176.300 -0.037 0.000 0.982 113 D CA 1.061 55.036 54.000 -0.042 0.000 0.828 113 D CB -0.338 40.431 40.800 -0.052 0.000 0.967 113 D HN 0.454 nan 8.370 nan 0.000 0.464 114 R N 0.232 120.709 120.500 -0.038 0.000 2.081 114 R HA -0.068 4.273 4.340 0.001 0.000 0.235 114 R C 2.236 178.517 176.300 -0.032 0.000 1.131 114 R CA 0.605 56.687 56.100 -0.029 0.000 0.960 114 R CB -0.203 30.088 30.300 -0.015 0.000 0.856 114 R HN 0.188 nan 8.270 nan 0.000 0.436 115 I N 0.954 121.500 120.570 -0.041 0.000 2.252 115 I HA -0.211 3.959 4.170 0.001 0.000 0.245 115 I C 1.942 178.038 176.117 -0.036 0.000 1.102 115 I CA 1.592 62.865 61.300 -0.046 0.000 1.385 115 I CB -0.930 37.034 38.000 -0.059 0.000 1.064 115 I HN 0.202 nan 8.210 nan 0.000 0.414 116 T N 0.475 115.010 114.554 -0.032 0.000 2.684 116 T HA -0.182 4.169 4.350 0.001 0.000 0.267 116 T C 1.839 176.525 174.700 -0.023 0.000 1.036 116 T CA 2.169 64.254 62.100 -0.026 0.000 1.148 116 T CB -0.335 68.519 68.868 -0.025 0.000 0.863 116 T HN 0.348 nan 8.240 nan 0.000 0.436 117 T N 1.671 116.210 114.554 -0.025 0.000 2.777 117 T HA -0.059 4.292 4.350 0.001 0.000 0.266 117 T C 2.174 176.861 174.700 -0.022 0.000 1.040 117 T CA 0.820 62.905 62.100 -0.025 0.000 1.141 117 T CB -0.513 68.336 68.868 -0.031 0.000 0.868 117 T HN 0.141 nan 8.240 nan 0.000 0.444 118 V N 1.579 121.480 119.914 -0.021 0.000 2.287 118 V HA -0.226 3.894 4.120 0.001 0.000 0.248 118 V C 2.625 178.711 176.094 -0.013 0.000 1.053 118 V CA 1.757 64.048 62.300 -0.016 0.000 1.027 118 V CB -0.538 31.274 31.823 -0.018 0.000 0.646 118 V HN 0.401 nan 8.190 nan 0.000 0.447 119 R N -0.147 120.343 120.500 -0.017 0.000 2.096 119 R HA -0.106 4.235 4.340 0.001 0.000 0.235 119 R C 2.416 178.712 176.300 -0.007 0.000 1.127 119 R CA 1.399 57.492 56.100 -0.012 0.000 0.968 119 R CB -0.571 29.721 30.300 -0.014 0.000 0.861 119 R HN 0.553 nan 8.270 nan 0.000 0.440 120 A N 1.262 124.077 122.820 -0.009 0.000 1.902 120 A HA -0.101 4.220 4.320 0.001 0.000 0.217 120 A C 2.367 179.949 177.584 -0.004 0.000 1.181 120 A CA 1.653 53.686 52.037 -0.007 0.000 0.623 120 A CB -0.633 18.361 19.000 -0.010 0.000 0.818 120 A HN 0.388 nan 8.150 nan 0.000 0.443 121 A N 0.390 123.207 122.820 -0.005 0.000 1.972 121 A HA -0.038 4.283 4.320 0.001 0.000 0.219 121 A C 2.027 179.613 177.584 0.003 0.000 1.169 121 A CA 1.488 53.524 52.037 -0.002 0.000 0.635 121 A CB -0.734 18.264 19.000 -0.003 0.000 0.810 121 A HN 1.027 nan 8.150 nan 0.000 0.446 122 I N -3.411 117.161 120.570 0.004 0.000 3.728 122 I HA 0.437 4.608 4.170 0.001 0.000 0.307 122 I C 1.050 177.175 176.117 0.013 0.000 1.276 122 I CA 0.014 61.320 61.300 0.010 0.000 1.285 122 I CB -0.279 37.727 38.000 0.009 0.000 1.038 122 I HN 0.149 nan 8.210 nan 0.000 0.445 123 A N 1.818 124.644 122.820 0.009 0.000 2.531 123 A HA 0.063 4.384 4.320 0.001 0.000 0.236 123 A C -0.235 177.357 177.584 0.013 0.000 1.062 123 A CA -0.002 52.042 52.037 0.011 0.000 0.760 123 A CB -0.145 18.859 19.000 0.007 0.000 0.995 123 A HN 0.367 nan 8.150 nan 0.000 0.501 124 D N 0.876 121.285 120.400 0.016 0.000 2.458 124 D HA 0.386 5.026 4.640 0.001 0.000 0.243 124 D C 1.346 177.652 176.300 0.011 0.000 1.146 124 D CA 1.902 55.911 54.000 0.015 0.000 0.877 124 D CB 0.675 41.484 40.800 0.016 0.000 1.176 124 D HN 1.102 nan 8.370 nan 0.000 0.461 125 G N 1.605 110.411 108.800 0.010 0.000 2.159 125 G HA2 -0.212 3.749 3.960 0.001 0.000 0.256 125 G HA3 -0.212 3.749 3.960 0.001 0.000 0.256 125 G C 0.555 175.459 174.900 0.006 0.000 0.977 125 G CA 0.224 45.328 45.100 0.007 0.000 0.652 125 G HN 0.857 nan 8.290 nan 0.000 0.531 126 A N -0.133 122.691 122.820 0.006 0.000 2.531 126 A HA 0.538 4.859 4.320 0.001 0.000 0.236 126 A C 0.653 178.239 177.584 0.004 0.000 1.062 126 A CA 0.971 53.010 52.037 0.004 0.000 0.760 126 A CB 0.290 19.293 19.000 0.005 0.000 0.995 126 A HN 0.520 nan 8.150 nan 0.000 0.501 127 K N 2.532 122.934 120.400 0.002 0.000 2.340 127 K HA 0.413 4.734 4.320 0.001 0.000 0.244 127 K C -2.092 174.509 176.600 0.001 0.000 0.973 127 K CA -1.961 54.327 56.287 0.002 0.000 0.828 127 K CB 1.673 34.173 32.500 0.001 0.000 1.226 127 K HN 0.254 nan 8.250 nan 0.000 0.437 128 P HA -0.259 nan 4.420 nan 0.000 0.216 128 P C 1.081 178.380 177.300 -0.003 0.000 1.154 128 P CA 1.597 64.696 63.100 -0.001 0.000 0.865 128 P CB 0.070 31.771 31.700 0.000 0.000 0.789 129 S N -1.400 114.299 115.700 -0.002 0.000 2.469 129 S HA -0.149 4.322 4.470 0.001 0.000 0.238 129 S C 1.459 176.057 174.600 -0.005 0.000 0.998 129 S CA 1.169 59.367 58.200 -0.003 0.000 0.957 129 S CB -1.133 62.065 63.200 -0.003 0.000 0.764 129 S HN 0.107 nan 8.310 nan 0.000 0.514 130 D N 1.274 121.672 120.400 -0.004 0.000 2.348 130 D HA 0.191 4.831 4.640 0.001 0.000 0.216 130 D C 0.202 176.497 176.300 -0.008 0.000 0.970 130 D CA 0.557 54.554 54.000 -0.005 0.000 0.889 130 D CB -0.001 40.797 40.800 -0.004 0.000 0.912 130 D HN 0.452 nan 8.370 nan 0.000 0.524 131 L N 0.485 121.703 121.223 -0.009 0.000 2.408 131 L HA 0.335 4.676 4.340 0.001 0.000 0.268 131 L C -0.008 176.853 176.870 -0.015 0.000 0.986 131 L CA -0.737 54.095 54.840 -0.014 0.000 0.820 131 L CB 2.372 44.421 42.059 -0.016 0.000 1.303 131 L HN -0.306 nan 8.230 nan 0.000 0.411 132 N N 1.500 120.189 118.700 -0.018 0.000 2.476 132 N HA 0.708 5.449 4.740 0.001 0.000 0.275 132 N C -1.069 174.422 175.510 -0.032 0.000 1.190 132 N CA -0.866 52.172 53.050 -0.020 0.000 0.977 132 N CB 1.094 39.571 38.487 -0.016 0.000 1.200 132 N HN 0.430 nan 8.380 nan 0.000 0.515 133 R N 0.425 120.904 120.500 -0.035 0.000 2.626 133 R HA 0.424 4.765 4.340 0.001 0.000 0.274 133 R C -2.485 173.787 176.300 -0.047 0.000 1.031 133 R CA -1.188 54.884 56.100 -0.047 0.000 0.898 133 R CB 0.517 30.798 30.300 -0.032 0.000 1.222 133 R HN 0.452 nan 8.270 nan 0.000 0.455 134 P HA 0.547 nan 4.420 nan 0.000 0.277 134 P C -0.392 176.817 177.300 -0.152 0.000 1.276 134 P CA -0.495 62.542 63.100 -0.105 0.000 0.788 134 P CB 0.701 32.331 31.700 -0.116 0.000 1.114 135 G N -1.657 106.992 108.800 -0.251 0.000 2.731 135 G HA2 0.343 4.304 3.960 0.001 0.000 0.309 135 G HA3 0.343 4.304 3.960 0.001 0.000 0.309 135 G C -0.980 173.564 174.900 -0.593 0.000 1.273 135 G CA -0.400 44.522 45.100 -0.297 0.000 0.798 135 G HN 0.537 nan 8.290 nan 0.000 0.509 136 H N -1.742 117.147 119.070 -0.302 0.000 2.592 136 H HA 0.519 5.075 4.556 0.001 0.000 0.279 136 H C 0.150 175.086 175.328 -0.654 0.000 1.089 136 H CA -0.123 55.675 56.048 -0.415 0.000 1.150 136 H CB 1.010 30.677 29.762 -0.157 0.000 1.575 136 H HN 0.182 nan 8.280 nan 0.000 0.547 137 V N 1.174 120.759 119.914 -0.549 0.000 2.513 137 V HA 0.248 4.368 4.120 0.001 0.000 0.299 137 V C -0.795 174.922 176.094 -0.628 0.000 1.035 137 V CA -0.730 61.301 62.300 -0.449 0.000 0.889 137 V CB 1.324 33.056 31.823 -0.152 0.000 0.988 137 V HN 0.163 nan 8.190 nan 0.000 0.440 138 F N 5.225 125.232 119.950 0.095 0.000 2.311 138 F HA 0.478 5.005 4.527 0.001 0.000 0.371 138 F C -2.347 173.541 175.800 0.146 0.000 1.083 138 F CA -2.620 55.477 58.000 0.162 0.000 1.113 138 F CB 1.107 40.274 39.000 0.278 0.000 1.349 138 F HN 0.292 nan 8.300 nan 0.000 0.470 139 P HA 0.227 nan 4.420 nan 0.000 0.275 139 P C -0.719 176.638 177.300 0.096 0.000 1.227 139 P CA -0.050 63.121 63.100 0.118 0.000 0.781 139 P CB 0.928 32.671 31.700 0.072 0.000 0.906 140 L N 3.041 124.263 121.223 -0.000 0.000 2.356 140 L HA 0.476 4.817 4.340 0.001 0.000 0.277 140 L C 0.581 177.417 176.870 -0.055 0.000 0.996 140 L CA -0.844 53.930 54.840 -0.109 0.000 0.822 140 L CB 1.732 43.667 42.059 -0.206 0.000 1.256 140 L HN 0.255 nan 8.230 nan 0.000 0.413 141 R N 3.200 123.674 120.500 -0.043 0.000 2.216 141 R HA 0.546 4.887 4.340 0.001 0.000 0.332 141 R C -0.512 175.771 176.300 -0.028 0.000 1.056 141 R CA -0.240 55.848 56.100 -0.019 0.000 0.901 141 R CB 1.361 31.661 30.300 0.001 0.000 1.039 141 R HN 0.711 nan 8.270 nan 0.000 0.456 142 A N 4.124 126.931 122.820 -0.022 0.000 2.388 142 A HA 0.125 4.446 4.320 0.001 0.000 0.257 142 A C -0.007 177.570 177.584 -0.011 0.000 1.095 142 A CA -0.362 51.663 52.037 -0.021 0.000 0.791 142 A CB 0.483 19.474 19.000 -0.015 0.000 1.029 142 A HN 0.749 nan 8.150 nan 0.000 0.489 143 Q N 1.033 120.826 119.800 -0.010 0.000 2.337 143 Q HA 0.465 4.805 4.340 0.001 0.000 0.270 143 Q C 0.396 176.396 176.000 -0.001 0.000 1.002 143 Q CA 0.788 56.589 55.803 -0.003 0.000 0.888 143 Q CB 0.792 29.529 28.738 -0.001 0.000 1.222 143 Q HN 0.977 nan 8.270 nan 0.000 0.400 144 A N 2.666 125.487 122.820 0.003 0.000 2.561 144 A HA 0.411 4.732 4.320 0.001 0.000 0.234 144 A C 1.179 178.765 177.584 0.004 0.000 1.055 144 A CA 0.673 52.713 52.037 0.004 0.000 0.756 144 A CB -0.630 18.373 19.000 0.005 0.000 0.986 144 A HN 1.365 nan 8.150 nan 0.000 0.505 145 G N 0.935 109.738 108.800 0.004 0.000 2.176 145 G HA2 0.164 4.125 3.960 0.001 0.000 0.253 145 G HA3 0.164 4.125 3.960 0.001 0.000 0.253 145 G C 1.776 176.678 174.900 0.004 0.000 0.979 145 G CA 0.738 45.841 45.100 0.005 0.000 0.641 145 G HN 3.031 nan 8.290 nan 0.000 0.530 146 G N -1.078 107.722 108.800 0.000 0.000 2.564 146 G HA2 -0.072 3.889 3.960 0.001 0.000 0.273 146 G HA3 -0.072 3.889 3.960 0.001 0.000 0.273 146 G C 1.690 176.586 174.900 -0.007 0.000 1.242 146 G CA 2.521 47.619 45.100 -0.004 0.000 0.951 146 G HN 1.903 nan 8.290 nan 0.000 0.564 147 V N -0.826 119.082 119.914 -0.010 0.000 2.867 147 V HA 0.066 4.187 4.120 0.001 0.000 0.260 147 V C 2.705 178.799 176.094 -0.001 0.000 1.099 147 V CA 2.608 64.900 62.300 -0.013 0.000 1.122 147 V CB -0.649 31.161 31.823 -0.022 0.000 0.708 147 V HN 0.643 nan 8.190 nan 0.000 0.490 148 L N 0.179 121.406 121.223 0.007 0.000 2.376 148 L HA -0.041 4.300 4.340 0.001 0.000 0.219 148 L C 2.554 179.429 176.870 0.010 0.000 1.133 148 L CA 1.606 56.454 54.840 0.013 0.000 0.816 148 L CB -0.715 41.353 42.059 0.016 0.000 0.933 148 L HN 0.383 nan 8.230 nan 0.000 0.449 149 T N -1.648 112.909 114.554 0.006 0.000 2.953 149 T HA 0.021 4.372 4.350 0.001 0.000 0.247 149 T C 0.887 175.591 174.700 0.006 0.000 1.029 149 T CA 0.419 62.523 62.100 0.006 0.000 1.144 149 T CB 0.204 69.075 68.868 0.005 0.000 0.870 149 T HN 0.106 nan 8.240 nan 0.000 0.446 150 R N 0.813 121.313 120.500 0.000 0.000 2.518 150 R HA 0.452 4.793 4.340 0.001 0.000 0.296 150 R C -0.297 175.992 176.300 -0.017 0.000 1.080 150 R CA -0.406 55.694 56.100 -0.001 0.000 0.922 150 R CB 1.242 31.542 30.300 0.001 0.000 1.184 150 R HN 0.300 nan 8.270 nan 0.000 0.445 151 G N 2.566 111.353 108.800 -0.021 0.000 3.353 151 G HA2 0.237 4.198 3.960 0.001 0.000 0.247 151 G HA3 0.237 4.198 3.960 0.001 0.000 0.247 151 G C 0.128 174.971 174.900 -0.095 0.000 1.025 151 G CA -0.072 44.996 45.100 -0.053 0.000 1.863 151 G HN 0.603 nan 8.290 nan 0.000 0.635 152 G N -0.983 107.764 108.800 -0.087 0.000 2.461 152 G HA2 0.413 4.374 3.960 0.001 0.000 0.329 152 G HA3 0.413 4.374 3.960 0.001 0.000 0.329 152 G C 0.342 175.157 174.900 -0.141 0.000 1.170 152 G CA -0.599 44.438 45.100 -0.106 0.000 0.935 152 G HN 0.421 nan 8.290 nan 0.000 0.492 153 H N -0.355 118.661 119.070 -0.090 0.000 2.421 153 H HA -0.062 4.495 4.556 0.001 0.000 0.298 153 H C 2.734 178.014 175.328 -0.079 0.000 1.087 153 H CA 2.137 58.133 56.048 -0.086 0.000 1.330 153 H CB 0.229 29.931 29.762 -0.099 0.000 1.388 153 H HN 0.469 nan 8.280 nan 0.000 0.526 154 T N 0.401 114.971 114.554 0.027 0.000 2.652 154 T HA -0.162 4.189 4.350 0.001 0.000 0.267 154 T C 1.757 176.445 174.700 -0.020 0.000 1.039 154 T CA 1.686 63.775 62.100 -0.018 0.000 1.153 154 T CB -0.157 68.676 68.868 -0.059 0.000 0.863 154 T HN 0.369 nan 8.240 nan 0.000 0.428 155 E N 1.179 121.362 120.200 -0.029 0.000 2.106 155 E HA 0.079 4.430 4.350 0.001 0.000 0.192 155 E C 2.359 178.941 176.600 -0.031 0.000 0.984 155 E CA 0.975 57.359 56.400 -0.027 0.000 0.806 155 E CB -0.510 29.172 29.700 -0.029 0.000 0.750 155 E HN 0.490 nan 8.360 nan 0.000 0.458 156 A N 0.232 123.024 122.820 -0.047 0.000 1.902 156 A HA -0.204 4.116 4.320 0.001 0.000 0.217 156 A C 2.330 179.894 177.584 -0.034 0.000 1.181 156 A CA 2.007 54.011 52.037 -0.054 0.000 0.623 156 A CB -1.006 17.939 19.000 -0.092 0.000 0.818 156 A HN 0.261 nan 8.150 nan 0.000 0.443 157 T N 0.586 115.130 114.554 -0.017 0.000 2.652 157 T HA -0.141 4.210 4.350 0.001 0.000 0.267 157 T C 1.794 176.487 174.700 -0.011 0.000 1.039 157 T CA 1.600 63.691 62.100 -0.015 0.000 1.153 157 T CB -0.307 68.558 68.868 -0.005 0.000 0.863 157 T HN 0.304 nan 8.240 nan 0.000 0.428 158 I N 1.754 122.320 120.570 -0.006 0.000 2.226 158 I HA -0.114 4.057 4.170 0.001 0.000 0.245 158 I C 2.152 178.274 176.117 0.007 0.000 1.100 158 I CA 1.356 62.659 61.300 0.005 0.000 1.374 158 I CB -1.248 36.753 38.000 0.003 0.000 1.057 158 I HN 0.182 nan 8.210 nan 0.000 0.413 159 D N 0.789 121.185 120.400 -0.006 0.000 2.117 159 D HA -0.124 4.516 4.640 0.001 0.000 0.197 159 D C 2.462 178.753 176.300 -0.015 0.000 0.987 159 D CA 0.971 54.966 54.000 -0.009 0.000 0.829 159 D CB -0.260 40.529 40.800 -0.018 0.000 0.961 159 D HN 0.251 nan 8.370 nan 0.000 0.460 160 L N 0.037 121.243 121.223 -0.028 0.000 2.046 160 L HA -0.166 4.174 4.340 0.001 0.000 0.208 160 L C 2.398 179.289 176.870 0.035 0.000 1.077 160 L CA 0.691 55.511 54.840 -0.033 0.000 0.747 160 L CB -0.301 41.728 42.059 -0.050 0.000 0.896 160 L HN 0.063 nan 8.230 nan 0.000 0.432 161 M N -0.414 119.222 119.600 0.059 0.000 2.086 161 M HA -0.147 4.333 4.480 0.001 0.000 0.261 161 M C 2.598 179.007 176.300 0.181 0.000 1.067 161 M CA 2.399 57.794 55.300 0.159 0.000 1.116 161 M CB -1.757 30.907 32.600 0.107 0.000 1.348 161 M HN 0.443 nan 8.290 nan 0.000 0.407 162 T N -1.038 113.569 114.554 0.089 0.000 2.777 162 T HA -0.055 4.296 4.350 0.001 0.000 0.266 162 T C 2.082 176.799 174.700 0.027 0.000 1.040 162 T CA 0.978 63.112 62.100 0.058 0.000 1.141 162 T CB -0.828 68.061 68.868 0.034 0.000 0.868 162 T HN 0.327 nan 8.240 nan 0.000 0.444 163 L N 1.102 122.333 121.223 0.013 0.000 2.127 163 L HA 0.006 4.347 4.340 0.001 0.000 0.211 163 L C 3.132 179.990 176.870 -0.021 0.000 1.089 163 L CA 1.270 56.103 54.840 -0.011 0.000 0.757 163 L CB -0.609 41.425 42.059 -0.043 0.000 0.899 163 L HN 0.422 nan 8.230 nan 0.000 0.434 164 A N -0.780 122.046 122.820 0.010 0.000 2.235 164 A HA 0.254 4.575 4.320 0.001 0.000 0.208 164 A C 1.721 179.185 177.584 -0.200 0.000 1.172 164 A CA 0.827 52.855 52.037 -0.015 0.000 0.786 164 A CB -0.383 18.716 19.000 0.165 0.000 0.804 164 A HN 0.544 nan 8.150 nan 0.000 0.479 165 G N -2.396 106.309 108.800 -0.158 0.000 2.144 165 G HA2 -0.228 3.733 3.960 0.001 0.000 0.218 165 G HA3 -0.228 3.733 3.960 0.001 0.000 0.218 165 G C 0.015 174.723 174.900 -0.319 0.000 0.988 165 G CA 0.105 45.056 45.100 -0.249 0.000 0.659 165 G HN 0.333 nan 8.290 nan 0.000 0.522 166 F N 0.573 120.522 119.950 -0.001 0.000 2.410 166 F HA 0.619 5.147 4.527 0.002 0.000 0.324 166 F C 1.300 177.102 175.800 0.003 0.000 1.093 166 F CA -0.821 57.181 58.000 0.004 0.000 1.028 166 F CB 0.717 39.722 39.000 0.008 0.000 1.309 166 F HN -0.161 nan 8.300 nan 0.000 0.499 167 K N 1.766 122.314 120.400 0.247 0.000 2.440 167 K HA 0.069 4.389 4.320 0.001 0.000 0.270 167 K C -2.215 174.456 176.600 0.120 0.000 0.980 167 K CA -1.171 55.197 56.287 0.134 0.000 0.953 167 K CB 0.026 32.589 32.500 0.105 0.000 0.925 167 K HN 0.191 nan 8.250 nan 0.000 0.497 168 P HA 0.130 nan 4.420 nan 0.000 0.231 168 P C -1.543 175.779 177.300 0.036 0.000 1.811 168 P CA -0.027 63.105 63.100 0.053 0.000 1.051 168 P CB 0.237 31.958 31.700 0.035 0.000 1.951 169 A N 1.239 124.080 122.820 0.034 0.000 2.465 169 A HA 0.758 5.079 4.320 0.001 0.000 0.292 169 A C -0.409 177.170 177.584 -0.008 0.000 1.041 169 A CA -0.547 51.498 52.037 0.014 0.000 0.718 169 A CB 1.629 20.639 19.000 0.015 0.000 1.266 169 A HN 0.376 nan 8.150 nan 0.000 0.403 170 G N -0.188 108.609 108.800 -0.005 0.000 2.690 170 G HA2 0.637 4.597 3.960 0.001 0.000 0.291 170 G HA3 0.637 4.597 3.960 0.001 0.000 0.291 170 G C -1.649 173.265 174.900 0.022 0.000 1.403 170 G CA -0.546 44.548 45.100 -0.010 0.000 0.864 170 G HN 1.103 nan 8.290 nan 0.000 0.480 171 V N 0.563 120.513 119.914 0.060 0.000 2.513 171 V HA 0.736 4.857 4.120 0.001 0.000 0.299 171 V C -0.288 175.875 176.094 0.114 0.000 1.035 171 V CA -0.563 61.793 62.300 0.095 0.000 0.889 171 V CB 1.086 32.980 31.823 0.119 0.000 0.988 171 V HN 0.923 nan 8.190 nan 0.000 0.440 172 L N 3.220 124.490 121.223 0.078 0.000 2.350 172 L HA 1.037 5.378 4.340 0.001 0.000 0.260 172 L C -0.779 176.111 176.870 0.033 0.000 1.015 172 L CA -0.565 54.298 54.840 0.039 0.000 0.821 172 L CB 1.807 43.855 42.059 -0.018 0.000 1.370 172 L HN 0.702 nan 8.230 nan 0.000 0.416 173 C N 0.745 120.038 119.300 -0.012 0.000 3.181 173 C HA 0.653 5.114 4.460 0.001 0.000 0.362 173 C C -1.077 173.844 174.990 -0.114 0.000 1.125 173 C CA -0.259 58.739 59.018 -0.034 0.000 1.265 173 C CB 1.767 29.519 27.740 0.020 0.000 1.632 173 C HN 0.999 nan 8.230 nan 0.000 0.525 174 E N 2.797 122.911 120.200 -0.144 0.000 2.316 174 E HA 0.412 4.762 4.350 0.001 0.000 0.275 174 E C -0.402 176.095 176.600 -0.171 0.000 1.029 174 E CA -0.211 56.073 56.400 -0.194 0.000 0.871 174 E CB 0.617 30.209 29.700 -0.181 0.000 1.022 174 E HN 0.533 nan 8.360 nan 0.000 0.418 175 L N 3.220 124.316 121.223 -0.212 0.000 2.410 175 L HA 0.215 4.556 4.340 0.001 0.000 0.273 175 L C -0.569 176.194 176.870 -0.178 0.000 1.144 175 L CA 0.713 55.395 54.840 -0.263 0.000 0.863 175 L CB 0.503 42.341 42.059 -0.367 0.000 1.140 175 L HN 0.469 nan 8.230 nan 0.000 0.463 176 T N 4.569 119.037 114.554 -0.143 0.000 2.829 176 T HA 0.451 4.802 4.350 0.001 0.000 0.280 176 T C -0.212 174.463 174.700 -0.042 0.000 0.999 176 T CA -0.759 61.293 62.100 -0.080 0.000 0.983 176 T CB 0.997 69.828 68.868 -0.061 0.000 0.968 176 T HN 0.533 nan 8.240 nan 0.000 0.446 177 N N 1.777 120.465 118.700 -0.020 0.000 2.424 177 N HA 0.132 4.872 4.740 0.001 0.000 0.257 177 N C 0.673 176.199 175.510 0.027 0.000 1.250 177 N CA -0.435 52.624 53.050 0.016 0.000 0.946 177 N CB 0.766 39.261 38.487 0.014 0.000 1.175 177 N HN 0.541 nan 8.380 nan 0.000 0.477 178 D N 0.041 120.472 120.400 0.052 0.000 2.221 178 D HA -0.161 4.480 4.640 0.001 0.000 0.204 178 D C 0.904 177.216 176.300 0.021 0.000 0.982 178 D CA 1.154 55.179 54.000 0.041 0.000 0.857 178 D CB -0.103 40.731 40.800 0.058 0.000 0.934 178 D HN 0.616 nan 8.370 nan 0.000 0.475 179 D N -1.069 119.342 120.400 0.019 0.000 2.336 179 D HA 0.077 4.718 4.640 0.001 0.000 0.229 179 D C 1.530 177.832 176.300 0.004 0.000 1.061 179 D CA 0.800 54.806 54.000 0.011 0.000 0.875 179 D CB -0.074 40.734 40.800 0.013 0.000 0.904 179 D HN 0.220 nan 8.370 nan 0.000 0.525 180 G N 0.147 108.947 108.800 -0.001 0.000 2.217 180 G HA2 -0.281 3.680 3.960 0.001 0.000 0.246 180 G HA3 -0.281 3.680 3.960 0.001 0.000 0.246 180 G C 0.544 175.438 174.900 -0.011 0.000 0.990 180 G CA 0.517 45.612 45.100 -0.008 0.000 0.627 180 G HN 0.783 nan 8.290 nan 0.000 0.522 181 T N -0.357 114.193 114.554 -0.007 0.000 2.882 181 T HA 0.686 5.036 4.350 0.001 0.000 0.287 181 T C 0.730 175.418 174.700 -0.020 0.000 1.014 181 T CA -0.544 61.550 62.100 -0.010 0.000 1.049 181 T CB 1.307 70.173 68.868 -0.003 0.000 1.001 181 T HN 0.122 nan 8.240 nan 0.000 0.525 182 M N 1.856 121.441 119.600 -0.025 0.000 2.217 182 M HA 0.398 4.879 4.480 0.001 0.000 0.354 182 M C 0.738 177.015 176.300 -0.040 0.000 1.225 182 M CA -1.216 54.059 55.300 -0.042 0.000 1.137 182 M CB 0.076 32.649 32.600 -0.045 0.000 1.576 182 M HN 0.976 nan 8.290 nan 0.000 0.461 183 A N 5.083 127.867 122.820 -0.059 0.000 2.546 183 A HA 0.195 4.516 4.320 0.001 0.000 0.243 183 A C 0.506 178.071 177.584 -0.031 0.000 1.063 183 A CA 0.025 52.033 52.037 -0.049 0.000 0.757 183 A CB -0.026 18.923 19.000 -0.086 0.000 0.991 183 A HN 0.824 nan 8.150 nan 0.000 0.503 184 R N 1.750 122.244 120.500 -0.010 0.000 2.649 184 R HA 0.408 4.749 4.340 0.001 0.000 0.270 184 R C 1.655 177.959 176.300 0.005 0.000 1.105 184 R CA 0.102 56.202 56.100 0.000 0.000 1.193 184 R CB 0.387 30.693 30.300 0.010 0.000 1.120 184 R HN 0.806 nan 8.270 nan 0.000 0.561 185 A N 2.189 125.017 122.820 0.012 0.000 1.892 185 A HA -0.112 4.209 4.320 0.001 0.000 0.218 185 A C -0.640 176.962 177.584 0.030 0.000 1.188 185 A CA 1.478 53.526 52.037 0.018 0.000 0.631 185 A CB -1.428 17.586 19.000 0.024 0.000 0.822 185 A HN 0.582 nan 8.150 nan 0.000 0.447 186 P HA -0.108 nan 4.420 nan 0.000 0.218 186 P C 1.058 178.391 177.300 0.056 0.000 1.149 186 P CA 1.331 64.464 63.100 0.056 0.000 0.817 186 P CB -0.073 31.658 31.700 0.051 0.000 0.785 187 E N -1.120 119.106 120.200 0.043 0.000 2.150 187 E HA -0.148 4.202 4.350 0.001 0.000 0.193 187 E C 1.863 178.503 176.600 0.067 0.000 0.985 187 E CA 1.001 57.431 56.400 0.050 0.000 0.814 187 E CB -0.624 29.093 29.700 0.028 0.000 0.752 187 E HN 0.249 nan 8.360 nan 0.000 0.466 188 C N 0.631 119.952 119.300 0.035 0.000 2.446 188 C HA -0.091 4.370 4.460 0.001 0.000 0.277 188 C C 2.575 177.604 174.990 0.065 0.000 1.275 188 C CA 0.258 59.297 59.018 0.035 0.000 1.727 188 C CB -0.730 27.002 27.740 -0.013 0.000 2.010 188 C HN 0.402 nan 8.230 nan 0.000 0.486 189 I N 0.868 121.459 120.570 0.035 0.000 2.163 189 I HA -0.252 3.919 4.170 0.001 0.000 0.243 189 I C 2.699 178.862 176.117 0.077 0.000 1.085 189 I CA 1.903 63.215 61.300 0.019 0.000 1.347 189 I CB -0.681 37.375 38.000 0.093 0.000 1.044 189 I HN 0.477 nan 8.210 nan 0.000 0.408 190 E N 0.939 121.200 120.200 0.100 0.000 2.085 190 E HA -0.293 4.058 4.350 0.001 0.000 0.194 190 E C 2.223 178.874 176.600 0.085 0.000 0.994 190 E CA 1.575 58.027 56.400 0.086 0.000 0.801 190 E CB -0.169 29.580 29.700 0.082 0.000 0.743 190 E HN 0.422 nan 8.360 nan 0.000 0.453 191 F N 0.925 120.869 119.950 -0.009 0.000 2.146 191 F HA -0.092 4.436 4.527 0.001 0.000 0.298 191 F C 2.124 177.957 175.800 0.055 0.000 1.096 191 F CA 1.523 59.539 58.000 0.028 0.000 1.275 191 F CB -0.460 38.554 39.000 0.024 0.000 1.008 191 F HN 0.106 nan 8.300 nan 0.000 0.480 192 A N 0.582 123.510 122.820 0.181 0.000 1.883 192 A HA -0.251 4.069 4.320 0.001 0.000 0.217 192 A C 2.082 179.638 177.584 -0.046 0.000 1.186 192 A CA 2.090 54.159 52.037 0.052 0.000 0.624 192 A CB -1.036 17.951 19.000 -0.022 0.000 0.822 192 A HN 0.498 nan 8.150 nan 0.000 0.444 193 N N -0.239 118.442 118.700 -0.031 0.000 2.120 193 N HA -0.162 4.579 4.740 0.001 0.000 0.188 193 N C 1.680 177.112 175.510 -0.129 0.000 1.024 193 N CA 1.701 54.735 53.050 -0.028 0.000 0.852 193 N CB -0.374 38.136 38.487 0.038 0.000 1.003 193 N HN 0.737 nan 8.380 nan 0.000 0.424 194 K N 0.049 120.301 120.400 -0.248 0.000 2.148 194 K HA -0.095 4.226 4.320 0.001 0.000 0.204 194 K C 0.591 176.790 176.600 -0.667 0.000 1.050 194 K CA 1.192 57.201 56.287 -0.462 0.000 0.942 194 K CB 0.053 32.205 32.500 -0.579 0.000 0.724 194 K HN 0.309 nan 8.250 nan 0.000 0.446 195 H N 0.347 119.220 119.070 -0.328 0.000 2.505 195 H HA 0.179 4.736 4.556 0.001 0.000 0.286 195 H C -0.578 174.670 175.328 -0.133 0.000 1.072 195 H CA 0.112 55.989 56.048 -0.284 0.000 1.141 195 H CB -0.001 29.465 29.762 -0.494 0.000 1.550 195 H HN 0.338 nan 8.280 nan 0.000 0.547 196 N N 0.885 119.558 118.700 -0.046 0.000 2.738 196 N HA -0.175 4.565 4.740 0.001 0.000 0.249 196 N C -0.672 174.845 175.510 0.012 0.000 1.047 196 N CA 0.318 53.365 53.050 -0.006 0.000 0.707 196 N CB -0.961 37.534 38.487 0.013 0.000 0.937 196 N HN 0.327 nan 8.380 nan 0.000 0.545 197 M N 0.289 119.885 119.600 -0.006 0.000 2.508 197 M HA 0.626 5.107 4.480 0.001 0.000 0.327 197 M C 0.506 176.772 176.300 -0.057 0.000 1.160 197 M CA -0.668 54.615 55.300 -0.029 0.000 0.980 197 M CB 1.683 34.271 32.600 -0.020 0.000 1.693 197 M HN 0.179 nan 8.290 nan 0.000 0.452 198 A N 2.687 125.464 122.820 -0.072 0.000 2.332 198 A HA 0.764 5.085 4.320 0.001 0.000 0.258 198 A C -0.807 176.686 177.584 -0.151 0.000 1.087 198 A CA -0.419 51.562 52.037 -0.092 0.000 0.802 198 A CB 0.416 19.377 19.000 -0.065 0.000 1.042 198 A HN 0.830 nan 8.150 nan 0.000 0.489 199 L N 1.042 122.131 121.223 -0.224 0.000 2.365 199 L HA 0.725 5.066 4.340 0.001 0.000 0.273 199 L C -0.479 176.282 176.870 -0.181 0.000 1.000 199 L CA -0.510 54.171 54.840 -0.265 0.000 0.819 199 L CB 1.914 43.648 42.059 -0.542 0.000 1.284 199 L HN 0.580 nan 8.230 nan 0.000 0.418 200 V N 1.416 121.257 119.914 -0.123 0.000 3.216 200 V HA 0.693 4.814 4.120 0.001 0.000 0.302 200 V C -0.650 175.410 176.094 -0.057 0.000 1.286 200 V CA -0.181 62.074 62.300 -0.075 0.000 1.048 200 V CB 2.933 34.710 31.823 -0.076 0.000 1.081 200 V HN 0.859 nan 8.190 nan 0.000 0.442 201 T N 1.573 116.107 114.554 -0.032 0.000 2.950 201 T HA 0.544 4.894 4.350 0.001 0.000 0.288 201 T C 1.129 175.800 174.700 -0.049 0.000 1.035 201 T CA -0.402 61.677 62.100 -0.035 0.000 1.028 201 T CB 1.460 70.320 68.868 -0.014 0.000 1.109 201 T HN 0.524 nan 8.240 nan 0.000 0.514 202 I N 0.498 121.013 120.570 -0.092 0.000 2.286 202 I HA -0.120 4.051 4.170 0.001 0.000 0.248 202 I C 2.708 178.801 176.117 -0.039 0.000 1.115 202 I CA 1.327 62.563 61.300 -0.107 0.000 1.392 202 I CB -0.348 37.535 38.000 -0.194 0.000 1.065 202 I HN 0.808 nan 8.210 nan 0.000 0.418 203 E N 0.823 121.012 120.200 -0.018 0.000 2.110 203 E HA -0.234 4.117 4.350 0.001 0.000 0.193 203 E C 1.672 178.316 176.600 0.073 0.000 0.988 203 E CA 1.295 57.709 56.400 0.023 0.000 0.804 203 E CB -0.081 29.633 29.700 0.022 0.000 0.745 203 E HN 0.468 nan 8.360 nan 0.000 0.458 204 D N 0.704 121.147 120.400 0.072 0.000 2.123 204 D HA -0.160 4.481 4.640 0.001 0.000 0.196 204 D C 1.967 178.375 176.300 0.180 0.000 0.992 204 D CA 0.726 54.812 54.000 0.145 0.000 0.833 204 D CB -0.194 40.669 40.800 0.104 0.000 0.954 204 D HN 0.091 nan 8.370 nan 0.000 0.455 205 L N 0.511 121.776 121.223 0.070 0.000 2.109 205 L HA -0.084 4.256 4.340 0.001 0.000 0.207 205 L C 2.186 179.117 176.870 0.101 0.000 1.086 205 L CA 1.067 55.930 54.840 0.038 0.000 0.760 205 L CB -0.267 41.767 42.059 -0.042 0.000 0.910 205 L HN -0.153 nan 8.230 nan 0.000 0.437 206 V N -0.062 119.903 119.914 0.084 0.000 2.343 206 V HA -0.267 3.854 4.120 0.001 0.000 0.247 206 V C 2.762 178.944 176.094 0.146 0.000 1.051 206 V CA 1.556 63.907 62.300 0.086 0.000 1.036 206 V CB -1.164 30.694 31.823 0.058 0.000 0.654 206 V HN 0.589 nan 8.190 nan 0.000 0.451 207 A N -0.992 121.959 122.820 0.219 0.000 1.902 207 A HA -0.271 4.050 4.320 0.001 0.000 0.217 207 A C 2.154 179.972 177.584 0.390 0.000 1.181 207 A CA 2.045 54.281 52.037 0.331 0.000 0.623 207 A CB -0.802 18.438 19.000 0.400 0.000 0.818 207 A HN 0.634 nan 8.150 nan 0.000 0.443 208 Y N 0.574 120.955 120.300 0.134 0.000 2.128 208 Y HA -0.240 4.310 4.550 0.001 0.000 0.284 208 Y C 2.575 178.367 175.900 -0.179 0.000 1.154 208 Y CA 2.200 60.040 58.100 -0.433 0.000 1.149 208 Y CB -0.195 38.032 38.460 -0.388 0.000 0.976 208 Y HN 0.240 nan 8.280 nan 0.000 0.505 209 R N -0.186 120.385 120.500 0.118 0.000 2.081 209 R HA -0.193 4.148 4.340 0.001 0.000 0.235 209 R C 2.297 178.612 176.300 0.026 0.000 1.131 209 R CA 1.866 57.995 56.100 0.049 0.000 0.960 209 R CB -0.446 29.895 30.300 0.069 0.000 0.856 209 R HN 0.513 nan 8.270 nan 0.000 0.436 210 Q N -0.018 119.816 119.800 0.058 0.000 2.124 210 Q HA -0.110 4.231 4.340 0.001 0.000 0.202 210 Q C 2.060 178.081 176.000 0.034 0.000 0.977 210 Q CA 1.554 57.388 55.803 0.052 0.000 0.850 210 Q CB -0.073 28.713 28.738 0.081 0.000 0.901 210 Q HN 0.362 nan 8.270 nan 0.000 0.429 211 A N 0.238 123.079 122.820 0.035 0.000 2.066 211 A HA -0.129 4.191 4.320 0.001 0.000 0.218 211 A C 0.959 178.440 177.584 -0.170 0.000 1.157 211 A CA 1.135 53.147 52.037 -0.042 0.000 0.670 211 A CB -0.271 18.708 19.000 -0.035 0.000 0.804 211 A HN 0.349 nan 8.150 nan 0.000 0.453 212 H N 0.320 119.223 119.070 -0.278 0.000 2.586 212 H HA 0.165 4.721 4.556 0.001 0.000 0.273 212 H C 0.856 176.099 175.328 -0.142 0.000 0.997 212 H CA 0.104 55.996 56.048 -0.261 0.000 1.177 212 H CB -0.279 29.242 29.762 -0.402 0.000 1.471 212 H HN 0.791 nan 8.280 nan 0.000 0.538 213 E N 0.000 120.205 120.200 0.009 0.000 2.725 213 E HA 0.000 4.351 4.350 0.001 0.000 0.291 213 E CA 0.000 56.402 56.400 0.004 0.000 0.976 213 E CB 0.000 29.702 29.700 0.004 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440