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 2eyu_1_A DATA FIRST_RESID 117 DATA SEQUENCE PEFKKLGLPD KVLELCHRKX GLILVTGPTG SGKSTTIASX IDYINQTKSY DATA SEQUENCE HIITIEDPIE YVFKHKKSIV NQREVGEDTK SFADALRAAL REDPDVIFVG DATA SEQUENCE EXRDLETVET ALRAAETGHL VFGTLHTNTA IDTIHRIVDI FPLNQQEQVR DATA SEQUENCE IVLSFILQGI ISQRLLPKIG GGRVLAYGLL IPNTAIRNLI RENKLQQVYS DATA SEQUENCE LXQSGQAETG XQTXNQTLYK LYKQGLITLE DAXEASPDPK ELERXIR 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 117 P HA 0.000 nan 4.420 nan 0.000 0.216 117 P C 0.000 177.388 177.300 0.146 0.000 1.155 117 P CA 0.000 63.197 63.100 0.162 0.000 0.800 117 P CB 0.000 31.762 31.700 0.103 0.000 0.726 118 E N 1.003 121.271 120.200 0.114 0.000 2.415 118 E HA 0.016 4.357 4.350 -0.014 0.000 0.263 118 E C -0.089 176.579 176.600 0.113 0.000 0.995 118 E CA -0.334 56.141 56.400 0.124 0.000 0.915 118 E CB 0.319 30.074 29.700 0.093 0.000 0.951 118 E HN 0.388 nan 8.360 nan 0.000 0.449 119 F N 4.785 124.743 119.950 0.013 0.000 2.373 119 F HA -0.113 4.406 4.527 -0.014 0.000 0.300 119 F C 2.051 177.827 175.800 -0.040 0.000 1.080 119 F CA 1.456 59.436 58.000 -0.033 0.000 1.417 119 F CB 0.131 39.078 39.000 -0.087 0.000 1.070 119 F HN 0.540 nan 8.300 nan 0.000 0.546 120 K N 0.178 120.629 120.400 0.085 0.000 2.288 120 K HA -0.098 4.214 4.320 -0.014 0.000 0.201 120 K C 1.470 178.040 176.600 -0.050 0.000 1.048 120 K CA 0.788 57.091 56.287 0.026 0.000 0.956 120 K CB 0.099 32.636 32.500 0.062 0.000 0.746 120 K HN 0.041 nan 8.250 nan 0.000 0.461 121 K N 0.399 120.763 120.400 -0.060 0.000 2.444 121 K HA -0.003 4.309 4.320 -0.014 0.000 0.193 121 K C 1.502 178.030 176.600 -0.121 0.000 1.024 121 K CA 0.194 56.444 56.287 -0.062 0.000 1.077 121 K CB 0.146 32.632 32.500 -0.024 0.000 0.833 121 K HN 0.116 nan 8.250 nan 0.000 0.517 122 L N 0.598 121.670 121.223 -0.251 0.000 2.156 122 L HA 0.037 4.369 4.340 -0.014 0.000 0.208 122 L C 1.275 178.003 176.870 -0.238 0.000 1.095 122 L CA 1.847 56.493 54.840 -0.324 0.000 0.770 122 L CB -0.623 41.017 42.059 -0.698 0.000 0.914 122 L HN 0.534 nan 8.230 nan 0.000 0.439 123 G N -1.206 107.470 108.800 -0.208 0.000 2.141 123 G HA2 -0.241 3.711 3.960 -0.014 0.000 0.242 123 G HA3 -0.241 3.711 3.960 -0.014 0.000 0.242 123 G C 0.192 175.014 174.900 -0.130 0.000 0.982 123 G CA 0.273 45.318 45.100 -0.091 0.000 0.662 123 G HN 0.263 nan 8.290 nan 0.000 0.527 124 L N 0.984 122.003 121.223 -0.340 0.000 2.334 124 L HA 0.642 4.974 4.340 -0.014 0.000 0.275 124 L C -1.839 174.902 176.870 -0.215 0.000 1.036 124 L CA -2.358 52.194 54.840 -0.479 0.000 0.807 124 L CB 1.652 43.385 42.059 -0.542 0.000 1.231 124 L HN -0.069 nan 8.230 nan 0.000 0.438 125 P HA 0.232 nan 4.420 nan 0.000 0.284 125 P C -0.375 176.971 177.300 0.076 0.000 1.258 125 P CA -0.587 62.514 63.100 0.002 0.000 0.824 125 P CB 0.751 32.463 31.700 0.020 0.000 1.038 126 D N 1.246 121.687 120.400 0.069 0.000 2.200 126 D HA -0.253 4.379 4.640 -0.014 0.000 0.192 126 D C 1.486 177.774 176.300 -0.021 0.000 1.008 126 D CA 1.738 55.757 54.000 0.032 0.000 0.872 126 D CB -0.292 40.515 40.800 0.012 0.000 0.923 126 D HN 0.594 nan 8.370 nan 0.000 0.447 127 K N 1.003 121.399 120.400 -0.007 0.000 2.360 127 K HA -0.084 4.228 4.320 -0.014 0.000 0.201 127 K C 1.782 178.353 176.600 -0.049 0.000 1.046 127 K CA 0.645 56.918 56.287 -0.023 0.000 0.945 127 K CB 0.061 32.559 32.500 -0.004 0.000 0.750 127 K HN -0.006 nan 8.250 nan 0.000 0.464 128 V N 1.234 121.124 119.914 -0.039 0.000 2.358 128 V HA -0.202 3.910 4.120 -0.014 0.000 0.246 128 V C 2.162 178.124 176.094 -0.218 0.000 1.047 128 V CA 1.205 63.474 62.300 -0.052 0.000 1.035 128 V CB -0.359 31.522 31.823 0.097 0.000 0.658 128 V HN 0.325 nan 8.190 nan 0.000 0.452 129 L N -0.016 120.940 121.223 -0.445 0.000 2.275 129 L HA -0.088 4.244 4.340 -0.014 0.000 0.215 129 L C 2.260 178.894 176.870 -0.393 0.000 1.119 129 L CA 1.637 56.054 54.840 -0.704 0.000 0.790 129 L CB -0.718 40.726 42.059 -1.025 0.000 0.919 129 L HN 0.380 nan 8.230 nan 0.000 0.443 130 E N -1.230 118.861 120.200 -0.183 0.000 2.268 130 E HA -0.210 4.132 4.350 -0.014 0.000 0.195 130 E C 1.991 178.590 176.600 -0.002 0.000 0.995 130 E CA 0.550 56.945 56.400 -0.008 0.000 0.836 130 E CB -0.023 29.687 29.700 0.016 0.000 0.763 130 E HN 0.300 nan 8.360 nan 0.000 0.491 131 L N 0.112 121.291 121.223 -0.074 0.000 2.079 131 L HA -0.225 4.107 4.340 -0.014 0.000 0.210 131 L C 2.194 179.036 176.870 -0.047 0.000 1.081 131 L CA 1.316 56.117 54.840 -0.065 0.000 0.752 131 L CB -0.774 41.224 42.059 -0.102 0.000 0.896 131 L HN 0.284 nan 8.230 nan 0.000 0.433 132 C N -1.604 117.652 119.300 -0.075 0.000 2.437 132 C HA -0.130 4.322 4.460 -0.014 0.000 0.283 132 C C 2.335 177.309 174.990 -0.026 0.000 1.424 132 C CA 0.268 59.285 59.018 -0.002 0.000 1.782 132 C CB -1.740 25.988 27.740 -0.020 0.000 1.833 132 C HN 0.554 nan 8.230 nan 0.000 0.532 133 H N -0.235 118.899 119.070 0.107 0.000 2.539 133 H HA 0.099 4.646 4.556 -0.015 0.000 0.267 133 H C 0.844 176.223 175.328 0.085 0.000 0.982 133 H CA -0.095 56.019 56.048 0.111 0.000 1.146 133 H CB 0.184 29.993 29.762 0.078 0.000 1.382 133 H HN 0.339 nan 8.280 nan 0.000 0.577 134 R N 2.143 122.724 120.500 0.135 0.000 2.594 134 R HA 0.098 4.430 4.340 -0.014 0.000 0.272 134 R C 0.450 176.793 176.300 0.073 0.000 1.074 134 R CA -0.243 55.903 56.100 0.076 0.000 1.105 134 R CB 0.715 31.024 30.300 0.016 0.000 1.008 134 R HN 0.321 nan 8.270 nan 0.000 0.472 138 L N 0.253 121.444 121.223 -0.054 0.000 2.313 138 L HA 0.826 5.158 4.340 -0.014 0.000 0.283 138 L C -0.678 176.107 176.870 -0.143 0.000 1.013 138 L CA -0.751 54.042 54.840 -0.077 0.000 0.816 138 L CB 1.276 43.322 42.059 -0.021 0.000 1.236 138 L HN 0.443 nan 8.230 nan 0.000 0.419 139 I N 6.018 126.435 120.570 -0.255 0.000 2.406 139 I HA 0.401 4.563 4.170 -0.014 0.000 0.290 139 I C -0.884 175.141 176.117 -0.153 0.000 0.999 139 I CA -0.428 60.685 61.300 -0.310 0.000 1.124 139 I CB 1.482 39.055 38.000 -0.712 0.000 1.289 139 I HN 0.435 nan 8.210 nan 0.000 0.441 140 L N 6.845 128.036 121.223 -0.053 0.000 2.346 140 L HA 0.670 5.002 4.340 -0.014 0.000 0.276 140 L C -0.839 176.061 176.870 0.051 0.000 1.006 140 L CA -0.994 53.861 54.840 0.025 0.000 0.817 140 L CB 2.153 44.228 42.059 0.027 0.000 1.272 140 L HN 0.230 nan 8.230 nan 0.000 0.421 141 V N 1.462 121.429 119.914 0.088 0.000 2.444 141 V HA 0.606 4.718 4.120 -0.014 0.000 0.294 141 V C 0.088 176.226 176.094 0.073 0.000 1.022 141 V CA -0.338 62.013 62.300 0.085 0.000 0.850 141 V CB 2.020 33.904 31.823 0.100 0.000 0.992 141 V HN 0.957 nan 8.190 nan 0.000 0.426 142 T N 1.138 115.734 114.554 0.070 0.000 2.864 142 T HA 1.005 5.346 4.350 -0.014 0.000 0.289 142 T C -0.146 174.603 174.700 0.082 0.000 1.082 142 T CA -0.318 61.819 62.100 0.061 0.000 1.009 142 T CB 2.283 71.189 68.868 0.062 0.000 1.234 142 T HN 1.679 nan 8.240 nan 0.000 0.526 143 G N 0.562 109.421 108.800 0.099 0.000 2.353 143 G HA2 0.448 4.400 3.960 -0.014 0.000 0.308 143 G HA3 0.448 4.400 3.960 -0.014 0.000 0.308 143 G C -3.414 171.605 174.900 0.199 0.000 1.418 143 G CA -0.558 44.617 45.100 0.125 0.000 0.966 143 G HN 0.735 nan 8.290 nan 0.000 0.638 144 P HA 0.277 nan 4.420 nan 0.000 0.296 144 P C 0.459 177.857 177.300 0.164 0.000 1.295 144 P CA 0.126 63.309 63.100 0.138 0.000 0.754 144 P CB 0.098 31.835 31.700 0.061 0.000 1.311 145 T N -0.387 114.186 114.554 0.033 0.000 2.928 145 T HA 0.312 4.653 4.350 -0.014 0.000 0.305 145 T C 1.119 175.863 174.700 0.073 0.000 1.035 145 T CA 1.527 63.649 62.100 0.037 0.000 1.145 145 T CB -0.935 67.907 68.868 -0.042 0.000 0.963 145 T HN 0.802 nan 8.240 nan 0.000 0.545 146 G N 2.583 111.439 108.800 0.094 0.000 2.305 146 G HA2 -0.308 3.644 3.960 -0.014 0.000 0.287 146 G HA3 -0.308 3.644 3.960 -0.014 0.000 0.287 146 G C 0.936 175.880 174.900 0.075 0.000 1.036 146 G CA 0.623 45.769 45.100 0.076 0.000 0.887 146 G HN 0.968 nan 8.290 nan 0.000 0.505 147 S N -1.326 114.430 115.700 0.093 0.000 2.562 147 S HA 0.384 4.846 4.470 -0.014 0.000 0.221 147 S C 2.148 176.792 174.600 0.074 0.000 0.975 147 S CA 1.055 59.307 58.200 0.085 0.000 0.918 147 S CB 0.263 63.526 63.200 0.105 0.000 0.772 147 S HN 2.310 nan 8.310 nan 0.000 0.531 148 G N 2.601 111.444 108.800 0.073 0.000 2.143 148 G HA2 -0.361 3.591 3.960 -0.014 0.000 0.249 148 G HA3 -0.361 3.591 3.960 -0.014 0.000 0.249 148 G C 0.740 175.674 174.900 0.058 0.000 0.981 148 G CA 0.534 45.670 45.100 0.060 0.000 0.665 148 G HN 0.737 nan 8.290 nan 0.000 0.528 149 K N 0.454 120.896 120.400 0.071 0.000 2.097 149 K HA 0.011 4.322 4.320 -0.014 0.000 0.205 149 K C 2.553 179.190 176.600 0.062 0.000 1.050 149 K CA 1.979 58.306 56.287 0.066 0.000 0.938 149 K CB -0.408 32.135 32.500 0.072 0.000 0.718 149 K HN 0.793 nan 8.250 nan 0.000 0.442 150 S N 0.659 116.410 115.700 0.085 0.000 2.382 150 S HA -0.134 4.328 4.470 -0.014 0.000 0.228 150 S C 1.908 176.521 174.600 0.021 0.000 1.027 150 S CA 1.674 59.929 58.200 0.093 0.000 0.991 150 S CB -0.791 62.493 63.200 0.140 0.000 0.823 150 S HN 0.428 nan 8.310 nan 0.000 0.469 151 T N 1.675 116.249 114.554 0.033 0.000 2.821 151 T HA -0.047 4.295 4.350 -0.014 0.000 0.267 151 T C 1.902 176.589 174.700 -0.022 0.000 1.046 151 T CA 1.860 63.970 62.100 0.017 0.000 1.139 151 T CB -0.862 68.035 68.868 0.048 0.000 0.871 151 T HN 0.585 nan 8.240 nan 0.000 0.454 152 T N 2.461 117.009 114.554 -0.010 0.000 2.668 152 T HA -0.032 4.310 4.350 -0.014 0.000 0.262 152 T C 1.926 176.630 174.700 0.005 0.000 1.045 152 T CA 0.654 62.759 62.100 0.008 0.000 1.152 152 T CB -0.337 68.545 68.868 0.023 0.000 0.864 152 T HN 0.114 nan 8.240 nan 0.000 0.419 153 I N 1.985 122.511 120.570 -0.073 0.000 2.143 153 I HA -0.242 3.920 4.170 -0.014 0.000 0.245 153 I C 2.761 178.675 176.117 -0.339 0.000 1.068 153 I CA 1.353 62.487 61.300 -0.276 0.000 1.326 153 I CB -1.543 36.187 38.000 -0.451 0.000 1.028 153 I HN 0.223 nan 8.210 nan 0.000 0.412 154 A N -0.577 122.101 122.820 -0.238 0.000 1.929 154 A HA -0.087 4.224 4.320 -0.014 0.000 0.216 154 A C 1.886 179.379 177.584 -0.152 0.000 1.176 154 A CA 1.185 53.087 52.037 -0.224 0.000 0.628 154 A CB -0.628 17.983 19.000 -0.648 0.000 0.816 154 A HN 0.460 nan 8.150 nan 0.000 0.444 158 D N 0.876 121.108 120.400 -0.281 0.000 2.264 158 D HA -0.203 4.429 4.640 -0.014 0.000 0.208 158 D C 1.867 178.141 176.300 -0.044 0.000 0.966 158 D CA 1.391 55.320 54.000 -0.119 0.000 0.864 158 D CB 0.106 41.055 40.800 0.248 0.000 0.933 158 D HN 0.438 nan 8.370 nan 0.000 0.499 159 Y N 0.947 121.167 120.300 -0.134 0.000 2.128 159 Y HA -0.177 4.366 4.550 -0.012 0.000 0.284 159 Y C 1.868 177.659 175.900 -0.182 0.000 1.154 159 Y CA 1.630 59.647 58.100 -0.140 0.000 1.149 159 Y CB -0.408 37.935 38.460 -0.195 0.000 0.976 159 Y HN 0.014 nan 8.280 nan 0.000 0.505 160 I N 0.542 120.969 120.570 -0.239 0.000 2.099 160 I HA -0.415 3.747 4.170 -0.014 0.000 0.239 160 I C 2.514 178.413 176.117 -0.364 0.000 1.066 160 I CA 2.058 63.152 61.300 -0.344 0.000 1.324 160 I CB -0.925 36.974 38.000 -0.168 0.000 1.037 160 I HN 0.363 nan 8.210 nan 0.000 0.401 161 N N 0.482 119.010 118.700 -0.286 0.000 2.111 161 N HA -0.313 4.419 4.740 -0.014 0.000 0.197 161 N C 1.845 177.234 175.510 -0.202 0.000 1.011 161 N CA 1.909 54.828 53.050 -0.218 0.000 0.880 161 N CB 0.006 38.375 38.487 -0.197 0.000 1.031 161 N HN 0.499 nan 8.380 nan 0.000 0.444 162 Q N -1.506 118.157 119.800 -0.229 0.000 2.354 162 Q HA 0.056 4.388 4.340 -0.014 0.000 0.203 162 Q C 1.321 177.163 176.000 -0.264 0.000 0.933 162 Q CA 0.971 56.657 55.803 -0.196 0.000 0.901 162 Q CB 0.556 29.212 28.738 -0.136 0.000 1.007 162 Q HN 0.284 nan 8.270 nan 0.000 0.495 163 T N -0.251 114.056 114.554 -0.411 0.000 3.038 163 T HA 0.150 4.492 4.350 -0.014 0.000 0.244 163 T C 0.372 174.863 174.700 -0.347 0.000 1.016 163 T CA 0.294 62.140 62.100 -0.424 0.000 1.098 163 T CB 0.475 68.889 68.868 -0.756 0.000 0.954 163 T HN -0.065 nan 8.240 nan 0.000 0.469 164 K N 2.185 122.325 120.400 -0.433 0.000 2.318 164 K HA 0.453 4.765 4.320 -0.014 0.000 0.249 164 K C -0.774 175.598 176.600 -0.380 0.000 0.942 164 K CA -0.403 55.589 56.287 -0.492 0.000 0.808 164 K CB 2.071 33.983 32.500 -0.979 0.000 1.189 164 K HN 0.049 nan 8.250 nan 0.000 0.428 165 S N 2.211 117.779 115.700 -0.219 0.000 3.869 165 S HA 0.239 4.700 4.470 -0.014 0.000 0.241 165 S C -0.398 174.264 174.600 0.102 0.000 1.363 165 S CA -0.667 57.499 58.200 -0.057 0.000 0.894 165 S CB -0.550 62.647 63.200 -0.005 0.000 1.519 165 S HN 0.295 nan 8.310 nan 0.000 0.470 166 Y N 0.893 121.207 120.300 0.024 0.000 2.519 166 Y HA 0.457 4.999 4.550 -0.014 0.000 0.324 166 Y C 0.668 176.639 175.900 0.117 0.000 1.214 166 Y CA -1.796 56.340 58.100 0.060 0.000 1.260 166 Y CB 0.310 38.796 38.460 0.044 0.000 1.311 166 Y HN 0.513 nan 8.280 nan 0.000 0.505 167 H N 1.916 121.098 119.070 0.187 0.000 2.604 167 H HA 0.478 5.026 4.556 -0.014 0.000 0.306 167 H C -1.097 174.287 175.328 0.093 0.000 1.075 167 H CA -0.664 55.445 56.048 0.102 0.000 1.357 167 H CB -0.225 29.574 29.762 0.062 0.000 1.426 167 H HN 0.485 nan 8.280 nan 0.000 0.470 168 I N 7.087 127.801 120.570 0.240 0.000 2.436 168 I HA 0.281 4.443 4.170 -0.014 0.000 0.289 168 I C -0.293 175.806 176.117 -0.031 0.000 1.010 168 I CA -0.597 60.731 61.300 0.046 0.000 1.098 168 I CB 1.743 39.765 38.000 0.037 0.000 1.266 168 I HN 0.420 nan 8.210 nan 0.000 0.434 169 I N 5.218 125.737 120.570 -0.085 0.000 2.465 169 I HA 0.409 4.571 4.170 -0.014 0.000 0.291 169 I C -0.270 175.866 176.117 0.031 0.000 1.014 169 I CA -0.430 60.830 61.300 -0.065 0.000 1.093 169 I CB 2.348 40.249 38.000 -0.166 0.000 1.267 169 I HN 0.554 nan 8.210 nan 0.000 0.431 170 T N 4.145 118.734 114.554 0.058 0.000 2.887 170 T HA 0.753 5.095 4.350 -0.014 0.000 0.288 170 T C -0.483 174.193 174.700 -0.040 0.000 1.021 170 T CA -0.679 61.472 62.100 0.084 0.000 1.000 170 T CB 2.213 71.212 68.868 0.220 0.000 1.034 170 T HN 0.343 nan 8.240 nan 0.000 0.467 171 I N 1.894 122.374 120.570 -0.150 0.000 2.493 171 I HA 0.396 4.558 4.170 -0.014 0.000 0.279 171 I C -0.514 175.409 176.117 -0.324 0.000 1.045 171 I CA -0.572 60.562 61.300 -0.276 0.000 1.106 171 I CB 1.375 39.207 38.000 -0.280 0.000 1.216 171 I HN 0.672 nan 8.210 nan 0.000 0.459 172 E N 3.546 123.587 120.200 -0.265 0.000 2.293 172 E HA 0.268 4.610 4.350 -0.014 0.000 0.270 172 E C -0.525 176.048 176.600 -0.046 0.000 0.879 172 E CA -0.700 55.647 56.400 -0.089 0.000 0.756 172 E CB 2.707 32.392 29.700 -0.025 0.000 1.208 172 E HN 0.398 nan 8.360 nan 0.000 0.428 173 D N 1.250 121.737 120.400 0.146 0.000 2.075 173 D HA -0.021 4.611 4.640 -0.014 0.000 0.196 173 D C -1.903 174.425 176.300 0.047 0.000 0.985 173 D CA 1.152 55.224 54.000 0.121 0.000 0.834 173 D CB -0.115 40.825 40.800 0.233 0.000 0.987 173 D HN 0.249 nan 8.370 nan 0.000 0.452 174 P HA 0.250 nan 4.420 nan 0.000 0.299 174 P C -0.716 176.612 177.300 0.046 0.000 1.323 174 P CA -0.712 62.411 63.100 0.039 0.000 0.896 174 P CB 1.379 33.106 31.700 0.044 0.000 1.081 175 I N -0.486 120.105 120.570 0.034 0.000 2.648 175 I HA 0.195 4.357 4.170 -0.014 0.000 0.284 175 I C 0.629 176.784 176.117 0.063 0.000 1.153 175 I CA 0.519 61.851 61.300 0.054 0.000 1.426 175 I CB 0.327 38.355 38.000 0.045 0.000 1.381 175 I HN 0.272 nan 8.210 nan 0.000 0.571 176 E N 3.945 124.201 120.200 0.094 0.000 2.431 176 E HA 0.194 4.535 4.350 -0.014 0.000 0.200 176 E C -0.932 175.735 176.600 0.111 0.000 0.995 176 E CA 0.251 56.709 56.400 0.096 0.000 0.915 176 E CB 0.410 30.183 29.700 0.122 0.000 0.930 176 E HN 0.729 nan 8.360 nan 0.000 0.496 177 Y N -0.110 120.114 120.300 -0.125 0.000 2.513 177 Y HA 0.400 4.942 4.550 -0.015 0.000 0.340 177 Y C -1.257 174.424 175.900 -0.364 0.000 1.055 177 Y CA -1.618 56.333 58.100 -0.248 0.000 1.020 177 Y CB 1.324 39.600 38.460 -0.308 0.000 1.301 177 Y HN -0.192 nan 8.280 nan 0.000 0.453 178 V N 3.503 123.359 119.914 -0.097 0.000 2.427 178 V HA 0.540 4.652 4.120 -0.014 0.000 0.286 178 V C -1.271 174.813 176.094 -0.018 0.000 1.034 178 V CA -0.412 61.852 62.300 -0.060 0.000 0.893 178 V CB 0.928 32.738 31.823 -0.022 0.000 0.982 178 V HN 0.686 nan 8.190 nan 0.000 0.452 179 F N 3.595 123.674 119.950 0.215 0.000 2.404 179 F HA 0.477 4.995 4.527 -0.015 0.000 0.345 179 F C 1.075 176.962 175.800 0.146 0.000 1.110 179 F CA -0.535 57.589 58.000 0.208 0.000 1.130 179 F CB 1.337 40.425 39.000 0.146 0.000 1.129 179 F HN 0.497 nan 8.300 nan 0.000 0.500 180 K N 2.168 122.776 120.400 0.345 0.000 2.440 180 K HA -0.057 4.255 4.320 -0.014 0.000 0.270 180 K C -0.159 176.584 176.600 0.237 0.000 0.980 180 K CA -0.029 56.392 56.287 0.222 0.000 0.953 180 K CB 0.346 32.947 32.500 0.168 0.000 0.925 180 K HN 0.726 nan 8.250 nan 0.000 0.497 181 H N 4.169 123.291 119.070 0.087 0.000 2.741 181 H HA 0.117 4.665 4.556 -0.013 0.000 0.282 181 H C -0.282 175.067 175.328 0.034 0.000 1.122 181 H CA -0.176 55.908 56.048 0.060 0.000 1.293 181 H CB 0.446 30.236 29.762 0.046 0.000 1.415 181 H HN 0.493 nan 8.280 nan 0.000 0.472 182 K N 3.070 123.350 120.400 -0.200 0.000 4.253 182 K HA 0.147 4.459 4.320 -0.014 0.000 0.209 182 K C 1.355 177.778 176.600 -0.295 0.000 1.106 182 K CA -0.648 55.504 56.287 -0.226 0.000 1.876 182 K CB 0.523 32.968 32.500 -0.091 0.000 2.732 182 K HN 0.291 nan 8.250 nan 0.000 0.648 183 K N 0.623 120.921 120.400 -0.170 0.000 2.243 183 K HA 0.111 4.423 4.320 -0.014 0.000 0.201 183 K C 0.308 176.872 176.600 -0.060 0.000 1.051 183 K CA 0.459 56.665 56.287 -0.136 0.000 0.970 183 K CB 0.363 32.775 32.500 -0.147 0.000 0.755 183 K HN 0.156 nan 8.250 nan 0.000 0.465 184 S N 0.038 115.726 115.700 -0.019 0.000 2.722 184 S HA 0.362 4.824 4.470 -0.014 0.000 0.292 184 S C -0.585 174.124 174.600 0.183 0.000 1.135 184 S CA -0.763 57.471 58.200 0.057 0.000 1.003 184 S CB 1.395 64.598 63.200 0.006 0.000 1.067 184 S HN 0.259 nan 8.310 nan 0.000 0.546 185 I N 2.126 122.794 120.570 0.163 0.000 2.330 185 I HA 0.553 4.715 4.170 -0.014 0.000 0.286 185 I C -1.077 175.156 176.117 0.192 0.000 1.025 185 I CA -0.432 60.941 61.300 0.122 0.000 1.197 185 I CB 0.519 38.516 38.000 -0.006 0.000 1.358 185 I HN 0.283 nan 8.210 nan 0.000 0.467 186 V N 8.152 128.151 119.914 0.141 0.000 2.334 186 V HA 0.485 4.597 4.120 -0.014 0.000 0.281 186 V C -0.688 175.492 176.094 0.143 0.000 1.016 186 V CA -0.419 61.966 62.300 0.142 0.000 0.832 186 V CB 1.366 33.251 31.823 0.104 0.000 0.999 186 V HN 0.746 nan 8.190 nan 0.000 0.439 187 N N 5.385 124.180 118.700 0.159 0.000 2.425 187 N HA 0.436 5.168 4.740 -0.014 0.000 0.268 187 N C -0.750 174.820 175.510 0.100 0.000 0.991 187 N CA -0.169 52.955 53.050 0.122 0.000 0.931 187 N CB 1.525 40.096 38.487 0.141 0.000 1.130 187 N HN 0.669 nan 8.380 nan 0.000 0.493 188 Q N 2.104 121.965 119.800 0.101 0.000 2.347 188 Q HA 0.425 4.757 4.340 -0.014 0.000 0.262 188 Q C -0.447 175.572 176.000 0.032 0.000 0.980 188 Q CA -0.507 55.354 55.803 0.095 0.000 0.867 188 Q CB 2.019 30.843 28.738 0.145 0.000 1.242 188 Q HN 0.247 nan 8.270 nan 0.000 0.453 189 R N 1.959 122.450 120.500 -0.015 0.000 2.360 189 R HA 0.240 4.572 4.340 -0.014 0.000 0.318 189 R C -0.527 175.704 176.300 -0.114 0.000 0.950 189 R CA -0.704 55.358 56.100 -0.062 0.000 0.837 189 R CB 1.807 32.057 30.300 -0.083 0.000 1.165 189 R HN 0.461 nan 8.270 nan 0.000 0.458 190 E N 3.719 123.864 120.200 -0.092 0.000 2.152 190 E HA 0.060 4.402 4.350 -0.014 0.000 0.285 190 E C -0.479 176.030 176.600 -0.152 0.000 1.043 190 E CA -0.402 55.934 56.400 -0.108 0.000 0.839 190 E CB 1.416 31.084 29.700 -0.053 0.000 1.069 190 E HN 0.272 nan 8.360 nan 0.000 0.399 191 V N 5.451 125.215 119.914 -0.250 0.000 2.434 191 V HA 0.224 4.336 4.120 -0.014 0.000 0.281 191 V C 1.209 177.235 176.094 -0.114 0.000 1.005 191 V CA 1.762 63.913 62.300 -0.249 0.000 1.089 191 V CB 0.116 31.692 31.823 -0.412 0.000 0.978 191 V HN 0.976 nan 8.190 nan 0.000 0.474 192 G N 4.285 113.035 108.800 -0.083 0.000 1.828 192 G HA2 -0.137 3.814 3.960 -0.014 0.000 0.128 192 G HA3 -0.137 3.814 3.960 -0.014 0.000 0.128 192 G C 0.894 175.771 174.900 -0.038 0.000 2.299 192 G CA 0.229 45.302 45.100 -0.044 0.000 1.389 192 G HN 0.447 nan 8.290 nan 0.000 0.437 193 E N 1.172 121.352 120.200 -0.034 0.000 2.017 193 E HA -0.102 4.240 4.350 -0.014 0.000 0.193 193 E C 2.111 178.692 176.600 -0.032 0.000 0.997 193 E CA 2.136 58.520 56.400 -0.026 0.000 0.804 193 E CB -0.189 29.499 29.700 -0.019 0.000 0.757 193 E HN 0.561 nan 8.360 nan 0.000 0.448 194 D N -0.340 120.036 120.400 -0.041 0.000 2.106 194 D HA -0.108 4.523 4.640 -0.014 0.000 0.194 194 D C 1.560 177.829 176.300 -0.052 0.000 0.988 194 D CA 1.647 55.620 54.000 -0.044 0.000 0.845 194 D CB -0.481 40.288 40.800 -0.052 0.000 0.990 194 D HN 0.125 nan 8.370 nan 0.000 0.448 195 T N -2.388 112.121 114.554 -0.075 0.000 2.541 195 T HA 0.489 4.831 4.350 -0.014 0.000 0.222 195 T C -0.040 174.617 174.700 -0.073 0.000 0.819 195 T CA 0.092 62.149 62.100 -0.072 0.000 1.203 195 T CB 0.937 69.754 68.868 -0.085 0.000 1.640 195 T HN 0.198 nan 8.240 nan 0.000 0.507 196 K N -0.031 120.326 120.400 -0.073 0.000 2.757 196 K HA 0.418 4.730 4.320 -0.014 0.000 0.201 196 K C 0.271 176.846 176.600 -0.041 0.000 1.495 196 K CA 0.264 56.522 56.287 -0.048 0.000 1.090 196 K CB -0.123 32.362 32.500 -0.024 0.000 1.796 196 K HN 0.479 nan 8.250 nan 0.000 0.523 197 S N -0.401 115.281 115.700 -0.031 0.000 2.537 197 S HA 0.473 4.935 4.470 -0.014 0.000 0.301 197 S C 0.244 174.856 174.600 0.019 0.000 1.092 197 S CA -0.870 57.346 58.200 0.027 0.000 1.048 197 S CB 0.754 63.978 63.200 0.040 0.000 1.053 197 S HN 0.123 nan 8.310 nan 0.000 0.501 198 F N 1.659 121.590 119.950 -0.032 0.000 2.134 198 F HA -0.021 4.498 4.527 -0.014 0.000 0.299 198 F C 2.774 178.553 175.800 -0.035 0.000 1.097 198 F CA 1.836 59.811 58.000 -0.042 0.000 1.264 198 F CB -0.808 38.164 39.000 -0.047 0.000 1.001 198 F HN 0.842 nan 8.300 nan 0.000 0.479 199 A N -0.125 122.788 122.820 0.156 0.000 1.851 199 A HA -0.293 4.019 4.320 -0.014 0.000 0.216 199 A C 1.920 179.525 177.584 0.035 0.000 1.195 199 A CA 2.220 54.304 52.037 0.078 0.000 0.622 199 A CB -1.273 17.758 19.000 0.052 0.000 0.831 199 A HN 0.360 nan 8.150 nan 0.000 0.444 200 D N -0.483 119.929 120.400 0.019 0.000 2.205 200 D HA -0.169 4.463 4.640 -0.014 0.000 0.190 200 D C 2.129 178.415 176.300 -0.023 0.000 1.002 200 D CA 2.459 56.456 54.000 -0.005 0.000 0.848 200 D CB -0.310 40.481 40.800 -0.014 0.000 0.975 200 D HN 0.385 nan 8.370 nan 0.000 0.449 201 A N -0.125 122.665 122.820 -0.049 0.000 1.978 201 A HA -0.156 4.156 4.320 -0.014 0.000 0.220 201 A C 2.405 179.955 177.584 -0.057 0.000 1.170 201 A CA 1.177 53.169 52.037 -0.076 0.000 0.636 201 A CB -0.795 18.114 19.000 -0.152 0.000 0.810 201 A HN 0.427 nan 8.150 nan 0.000 0.448 202 L N -1.456 119.753 121.223 -0.023 0.000 2.044 202 L HA -0.108 4.224 4.340 -0.014 0.000 0.205 202 L C 2.782 179.635 176.870 -0.029 0.000 1.075 202 L CA 1.352 56.185 54.840 -0.011 0.000 0.747 202 L CB -0.301 41.781 42.059 0.038 0.000 0.903 202 L HN 0.364 nan 8.230 nan 0.000 0.435 203 R N -0.722 119.768 120.500 -0.017 0.000 2.193 203 R HA -0.147 4.185 4.340 -0.014 0.000 0.229 203 R C 2.134 178.415 176.300 -0.031 0.000 1.110 203 R CA 1.085 57.172 56.100 -0.022 0.000 0.988 203 R CB -0.128 30.168 30.300 -0.007 0.000 0.871 203 R HN 0.443 nan 8.270 nan 0.000 0.458 204 A N 0.403 123.203 122.820 -0.033 0.000 1.872 204 A HA -0.019 4.293 4.320 -0.014 0.000 0.214 204 A C 2.271 179.829 177.584 -0.044 0.000 1.187 204 A CA 1.282 53.300 52.037 -0.032 0.000 0.614 204 A CB -0.579 18.402 19.000 -0.031 0.000 0.826 204 A HN 0.386 nan 8.150 nan 0.000 0.442 205 A N -0.568 122.215 122.820 -0.062 0.000 1.978 205 A HA -0.059 4.253 4.320 -0.014 0.000 0.220 205 A C 2.057 179.569 177.584 -0.119 0.000 1.170 205 A CA 1.708 53.692 52.037 -0.088 0.000 0.636 205 A CB -0.561 18.378 19.000 -0.102 0.000 0.810 205 A HN 0.403 nan 8.150 nan 0.000 0.448 206 L N -0.608 120.540 121.223 -0.124 0.000 1.989 206 L HA -0.147 4.185 4.340 -0.014 0.000 0.211 206 L C 2.689 179.488 176.870 -0.118 0.000 1.071 206 L CA 1.725 56.453 54.840 -0.186 0.000 0.749 206 L CB -0.508 41.472 42.059 -0.132 0.000 0.890 206 L HN 0.265 nan 8.230 nan 0.000 0.431 207 R N -0.472 119.997 120.500 -0.051 0.000 2.120 207 R HA -0.138 4.194 4.340 -0.014 0.000 0.234 207 R C 2.082 178.387 176.300 0.008 0.000 1.123 207 R CA 0.717 56.812 56.100 -0.009 0.000 0.975 207 R CB -0.410 29.889 30.300 -0.002 0.000 0.866 207 R HN 0.409 nan 8.270 nan 0.000 0.446 208 E N 0.890 121.086 120.200 -0.005 0.000 2.265 208 E HA -0.171 4.171 4.350 -0.014 0.000 0.196 208 E C -0.416 176.220 176.600 0.060 0.000 0.996 208 E CA 0.649 57.067 56.400 0.030 0.000 0.832 208 E CB -0.147 29.566 29.700 0.022 0.000 0.756 208 E HN 0.216 nan 8.360 nan 0.000 0.491 209 D N -0.283 120.141 120.400 0.039 0.000 2.760 209 D HA -0.106 4.526 4.640 -0.014 0.000 0.244 209 D C -2.477 173.900 176.300 0.128 0.000 1.096 209 D CA 0.514 54.595 54.000 0.135 0.000 0.716 209 D CB -0.120 40.759 40.800 0.132 0.000 1.075 209 D HN 0.256 nan 8.370 nan 0.000 0.434 210 P HA 0.267 nan 4.420 nan 0.000 0.284 210 P C 0.212 177.552 177.300 0.067 0.000 1.292 210 P CA -0.335 62.738 63.100 -0.044 0.000 0.800 210 P CB 0.937 32.425 31.700 -0.354 0.000 1.188 211 D N -1.286 119.090 120.400 -0.039 0.000 2.249 211 D HA 0.077 4.709 4.640 -0.014 0.000 0.205 211 D C 0.144 176.370 176.300 -0.125 0.000 0.962 211 D CA 1.161 55.029 54.000 -0.219 0.000 0.860 211 D CB 0.502 40.879 40.800 -0.704 0.000 0.955 211 D HN 0.039 nan 8.370 nan 0.000 0.505 212 V N 1.200 121.105 119.914 -0.015 0.000 2.808 212 V HA 0.382 4.493 4.120 -0.014 0.000 0.308 212 V C -0.837 175.304 176.094 0.077 0.000 1.099 212 V CA -0.924 61.429 62.300 0.089 0.000 0.920 212 V CB 2.962 34.877 31.823 0.152 0.000 1.014 212 V HN -0.101 nan 8.190 nan 0.000 0.425 213 I N 4.117 124.773 120.570 0.144 0.000 2.608 213 I HA 0.719 4.881 4.170 -0.014 0.000 0.295 213 I C -1.806 174.493 176.117 0.303 0.000 1.049 213 I CA -0.573 60.806 61.300 0.131 0.000 1.063 213 I CB 1.878 39.908 38.000 0.049 0.000 1.248 213 I HN 0.576 nan 8.210 nan 0.000 0.424 214 F N 8.318 128.328 119.950 0.100 0.000 2.449 214 F HA 0.602 5.122 4.527 -0.012 0.000 0.342 214 F C -1.451 174.446 175.800 0.160 0.000 1.127 214 F CA -1.160 56.932 58.000 0.153 0.000 0.975 214 F CB 1.513 40.561 39.000 0.079 0.000 1.146 214 F HN 0.219 nan 8.300 nan 0.000 0.444 215 V N 8.298 128.258 119.914 0.077 0.000 2.318 215 V HA 0.414 4.526 4.120 -0.014 0.000 0.271 215 V C 1.080 177.078 176.094 -0.160 0.000 1.030 215 V CA 0.461 62.769 62.300 0.013 0.000 0.844 215 V CB 0.637 32.536 31.823 0.128 0.000 1.015 215 V HN 1.012 nan 8.190 nan 0.000 0.460 216 G N 5.253 113.957 108.800 -0.160 0.000 2.469 216 G HA2 -0.121 3.831 3.960 -0.014 0.000 0.220 216 G HA3 -0.121 3.831 3.960 -0.014 0.000 0.220 216 G C 0.522 175.278 174.900 -0.241 0.000 1.136 216 G CA 1.135 46.087 45.100 -0.248 0.000 0.759 216 G HN 0.653 nan 8.290 nan 0.000 0.562 220 D N 0.473 120.815 120.400 -0.098 0.000 2.527 220 D HA 0.135 4.767 4.640 -0.014 0.000 0.233 220 D C 0.523 176.744 176.300 -0.133 0.000 1.063 220 D CA -0.546 53.397 54.000 -0.096 0.000 0.880 220 D CB 2.329 43.091 40.800 -0.063 0.000 1.457 220 D HN -0.071 nan 8.370 nan 0.000 0.475 221 L N 2.228 123.336 121.223 -0.191 0.000 2.013 221 L HA -0.196 4.136 4.340 -0.014 0.000 0.212 221 L C 1.799 178.561 176.870 -0.180 0.000 1.073 221 L CA 2.139 56.786 54.840 -0.323 0.000 0.753 221 L CB -0.579 41.276 42.059 -0.340 0.000 0.890 221 L HN 0.466 nan 8.230 nan 0.000 0.432 222 E N -1.665 118.481 120.200 -0.091 0.000 2.077 222 E HA -0.190 4.152 4.350 -0.014 0.000 0.193 222 E C 1.941 178.544 176.600 0.006 0.000 0.989 222 E CA 1.797 58.182 56.400 -0.026 0.000 0.800 222 E CB -0.396 29.299 29.700 -0.009 0.000 0.746 222 E HN 0.489 nan 8.360 nan 0.000 0.452 223 T N 0.674 115.228 114.554 -0.000 0.000 2.737 223 T HA -0.121 4.220 4.350 -0.014 0.000 0.265 223 T C 2.123 176.846 174.700 0.039 0.000 1.038 223 T CA 1.200 63.317 62.100 0.027 0.000 1.144 223 T CB -0.277 68.589 68.868 -0.003 0.000 0.866 223 T HN -0.029 nan 8.240 nan 0.000 0.434 224 V N 1.671 121.599 119.914 0.024 0.000 2.287 224 V HA -0.148 3.964 4.120 -0.014 0.000 0.248 224 V C 2.739 178.943 176.094 0.183 0.000 1.053 224 V CA 1.617 63.972 62.300 0.091 0.000 1.027 224 V CB -0.529 31.344 31.823 0.084 0.000 0.646 224 V HN 0.382 nan 8.190 nan 0.000 0.447 225 E N 0.297 120.619 120.200 0.203 0.000 2.110 225 E HA -0.170 4.172 4.350 -0.014 0.000 0.193 225 E C 2.326 179.007 176.600 0.134 0.000 0.988 225 E CA 1.880 58.433 56.400 0.256 0.000 0.804 225 E CB -0.326 29.522 29.700 0.246 0.000 0.745 225 E HN 0.649 nan 8.360 nan 0.000 0.458 226 T N 0.693 115.301 114.554 0.090 0.000 2.821 226 T HA -0.041 4.301 4.350 -0.014 0.000 0.267 226 T C 1.879 176.613 174.700 0.058 0.000 1.046 226 T CA 1.284 63.420 62.100 0.060 0.000 1.139 226 T CB -0.235 68.658 68.868 0.042 0.000 0.871 226 T HN 0.269 nan 8.240 nan 0.000 0.454 227 A N 1.363 124.225 122.820 0.071 0.000 1.908 227 A HA -0.046 4.266 4.320 -0.014 0.000 0.218 227 A C 2.245 179.870 177.584 0.067 0.000 1.181 227 A CA 1.345 53.423 52.037 0.068 0.000 0.627 227 A CB -0.920 18.126 19.000 0.077 0.000 0.818 227 A HN 0.435 nan 8.150 nan 0.000 0.445 228 L N -0.891 120.378 121.223 0.077 0.000 2.083 228 L HA -0.169 4.163 4.340 -0.014 0.000 0.209 228 L C 2.842 179.742 176.870 0.049 0.000 1.083 228 L CA 1.366 56.241 54.840 0.059 0.000 0.752 228 L CB -0.325 41.765 42.059 0.052 0.000 0.899 228 L HN 0.282 nan 8.230 nan 0.000 0.433 229 R N -0.579 119.953 120.500 0.053 0.000 2.073 229 R HA -0.003 4.329 4.340 -0.014 0.000 0.229 229 R C 2.338 178.680 176.300 0.069 0.000 1.120 229 R CA 1.216 57.345 56.100 0.048 0.000 0.967 229 R CB -0.696 29.629 30.300 0.042 0.000 0.862 229 R HN 0.363 nan 8.270 nan 0.000 0.436 230 A N 1.555 124.411 122.820 0.060 0.000 1.892 230 A HA -0.174 4.138 4.320 -0.014 0.000 0.218 230 A C 2.390 180.081 177.584 0.179 0.000 1.188 230 A CA 2.068 54.156 52.037 0.085 0.000 0.631 230 A CB -0.623 18.361 19.000 -0.026 0.000 0.822 230 A HN 0.372 nan 8.150 nan 0.000 0.447 231 A N -0.870 122.010 122.820 0.101 0.000 1.972 231 A HA -0.155 4.157 4.320 -0.014 0.000 0.219 231 A C 2.005 179.624 177.584 0.059 0.000 1.169 231 A CA 1.777 53.861 52.037 0.078 0.000 0.635 231 A CB -0.406 18.621 19.000 0.045 0.000 0.810 231 A HN 0.688 nan 8.150 nan 0.000 0.446 232 E N -0.293 119.939 120.200 0.053 0.000 2.318 232 E HA -0.070 4.272 4.350 -0.014 0.000 0.193 232 E C 0.907 177.513 176.600 0.010 0.000 0.998 232 E CA 1.078 57.491 56.400 0.021 0.000 0.859 232 E CB 0.059 29.762 29.700 0.005 0.000 0.812 232 E HN 0.623 nan 8.360 nan 0.000 0.492 233 T N -2.482 112.101 114.554 0.049 0.000 3.284 233 T HA 0.417 4.759 4.350 -0.014 0.000 0.249 233 T C 0.832 175.455 174.700 -0.129 0.000 0.944 233 T CA 0.058 62.167 62.100 0.014 0.000 0.919 233 T CB 0.447 69.370 68.868 0.091 0.000 1.089 233 T HN 0.193 nan 8.240 nan 0.000 0.576 234 G N 1.310 110.000 108.800 -0.183 0.000 2.140 234 G HA2 -0.150 3.802 3.960 -0.014 0.000 0.211 234 G HA3 -0.150 3.802 3.960 -0.014 0.000 0.211 234 G C -0.396 174.145 174.900 -0.597 0.000 1.013 234 G CA -0.337 44.545 45.100 -0.363 0.000 0.705 234 G HN 0.815 nan 8.290 nan 0.000 0.508 235 H N -1.670 117.380 119.070 -0.034 0.000 2.768 235 H HA 0.663 5.211 4.556 -0.014 0.000 0.371 235 H C -0.359 174.952 175.328 -0.028 0.000 1.151 235 H CA -1.020 55.004 56.048 -0.040 0.000 1.165 235 H CB 1.809 31.555 29.762 -0.026 0.000 1.722 235 H HN 0.217 nan 8.280 nan 0.000 0.543 236 L N 2.701 123.979 121.223 0.092 0.000 2.281 236 L HA 0.383 4.715 4.340 -0.014 0.000 0.285 236 L C -1.078 175.855 176.870 0.105 0.000 1.074 236 L CA -0.236 54.637 54.840 0.054 0.000 0.817 236 L CB 0.381 42.477 42.059 0.062 0.000 1.168 236 L HN 0.484 nan 8.230 nan 0.000 0.434 237 V N 6.313 126.246 119.914 0.031 0.000 2.409 237 V HA 0.411 4.522 4.120 -0.014 0.000 0.291 237 V C -0.375 175.736 176.094 0.027 0.000 1.020 237 V CA -0.496 61.864 62.300 0.101 0.000 0.848 237 V CB 1.201 33.075 31.823 0.085 0.000 0.990 237 V HN 0.465 nan 8.190 nan 0.000 0.430 238 F N 2.701 122.738 119.950 0.144 0.000 2.404 238 F HA 0.815 5.333 4.527 -0.015 0.000 0.339 238 F C 0.900 176.891 175.800 0.319 0.000 1.105 238 F CA -0.140 57.957 58.000 0.163 0.000 1.087 238 F CB 1.937 40.963 39.000 0.043 0.000 1.143 238 F HN 0.597 nan 8.300 nan 0.000 0.491 239 G N 0.338 109.366 108.800 0.380 0.000 2.694 239 G HA2 0.648 4.600 3.960 -0.014 0.000 0.290 239 G HA3 0.648 4.600 3.960 -0.014 0.000 0.290 239 G C -1.422 173.646 174.900 0.281 0.000 1.386 239 G CA -0.884 44.420 45.100 0.340 0.000 0.872 239 G HN 0.644 nan 8.290 nan 0.000 0.475 240 T N -1.742 112.931 114.554 0.199 0.000 2.893 240 T HA 0.790 5.131 4.350 -0.014 0.000 0.291 240 T C -0.830 173.850 174.700 -0.032 0.000 1.028 240 T CA -0.662 61.495 62.100 0.095 0.000 0.995 240 T CB 1.790 70.712 68.868 0.089 0.000 1.051 240 T HN 0.434 nan 8.240 nan 0.000 0.470 241 L N 0.492 121.682 121.223 -0.056 0.000 2.359 241 L HA 0.501 4.833 4.340 -0.014 0.000 0.256 241 L C 0.425 177.225 176.870 -0.116 0.000 1.026 241 L CA -0.881 53.907 54.840 -0.088 0.000 0.828 241 L CB 1.380 43.438 42.059 -0.002 0.000 1.406 241 L HN 0.832 nan 8.230 nan 0.000 0.413 242 H N -1.562 117.526 119.070 0.030 0.000 2.524 242 H HA 0.128 4.676 4.556 -0.014 0.000 0.280 242 H C 0.083 175.432 175.328 0.035 0.000 1.018 242 H CA 0.041 56.109 56.048 0.032 0.000 1.165 242 H CB 0.194 29.968 29.762 0.020 0.000 1.411 242 H HN 0.705 nan 8.280 nan 0.000 0.569 243 T N -2.492 112.141 114.554 0.131 0.000 2.856 243 T HA 0.002 4.344 4.350 -0.014 0.000 0.306 243 T C 1.150 175.907 174.700 0.095 0.000 1.062 243 T CA -0.455 61.706 62.100 0.101 0.000 1.083 243 T CB 1.303 70.221 68.868 0.083 0.000 0.984 243 T HN 0.383 nan 8.240 nan 0.000 0.542 244 N N -0.082 118.667 118.700 0.081 0.000 2.356 244 N HA 0.081 4.813 4.740 -0.014 0.000 0.178 244 N C -0.126 175.430 175.510 0.077 0.000 1.075 244 N CA 0.197 53.292 53.050 0.075 0.000 0.889 244 N CB 0.494 39.016 38.487 0.058 0.000 0.999 244 N HN 0.574 nan 8.380 nan 0.000 0.464 245 T N -1.198 113.403 114.554 0.078 0.000 2.896 245 T HA 0.395 4.737 4.350 -0.014 0.000 0.297 245 T C 0.689 175.441 174.700 0.087 0.000 1.108 245 T CA -0.569 61.583 62.100 0.087 0.000 1.004 245 T CB 2.051 70.965 68.868 0.077 0.000 1.159 245 T HN -0.011 nan 8.240 nan 0.000 0.499 246 A N 1.150 124.029 122.820 0.097 0.000 1.933 246 A HA 0.008 4.320 4.320 -0.014 0.000 0.218 246 A C 1.993 179.610 177.584 0.055 0.000 1.175 246 A CA 1.557 53.640 52.037 0.077 0.000 0.628 246 A CB -0.825 18.225 19.000 0.083 0.000 0.814 246 A HN 0.806 nan 8.150 nan 0.000 0.444 247 I N 0.002 120.616 120.570 0.074 0.000 2.286 247 I HA -0.190 3.972 4.170 -0.014 0.000 0.245 247 I C 1.607 177.761 176.117 0.062 0.000 1.104 247 I CA 1.322 62.647 61.300 0.040 0.000 1.397 247 I CB -0.421 37.626 38.000 0.078 0.000 1.072 247 I HN 0.212 nan 8.210 nan 0.000 0.417 248 D N 0.328 120.796 120.400 0.113 0.000 2.218 248 D HA -0.135 4.497 4.640 -0.014 0.000 0.204 248 D C 2.176 178.547 176.300 0.117 0.000 0.976 248 D CA 1.307 55.399 54.000 0.153 0.000 0.853 248 D CB -0.497 40.366 40.800 0.105 0.000 0.939 248 D HN 0.270 nan 8.370 nan 0.000 0.481 249 T N 1.179 115.775 114.554 0.071 0.000 2.720 249 T HA -0.083 4.259 4.350 -0.014 0.000 0.268 249 T C 2.199 176.920 174.700 0.035 0.000 1.037 249 T CA 0.634 62.767 62.100 0.054 0.000 1.144 249 T CB -0.151 68.743 68.868 0.045 0.000 0.864 249 T HN 0.181 nan 8.240 nan 0.000 0.444 250 I N 0.041 120.598 120.570 -0.022 0.000 2.315 250 I HA -0.157 4.005 4.170 -0.014 0.000 0.248 250 I C 2.540 178.619 176.117 -0.063 0.000 1.117 250 I CA 1.108 62.359 61.300 -0.081 0.000 1.404 250 I CB -0.367 37.525 38.000 -0.180 0.000 1.071 250 I HN 0.291 nan 8.210 nan 0.000 0.419 251 H N 0.412 119.506 119.070 0.039 0.000 2.389 251 H HA -0.118 4.430 4.556 -0.014 0.000 0.299 251 H C 2.306 177.666 175.328 0.052 0.000 1.081 251 H CA 1.389 57.461 56.048 0.040 0.000 1.345 251 H CB -0.183 29.596 29.762 0.028 0.000 1.393 251 H HN 0.217 nan 8.280 nan 0.000 0.520 252 R N 0.675 121.278 120.500 0.171 0.000 2.081 252 R HA -0.084 4.248 4.340 -0.014 0.000 0.235 252 R C 2.107 178.480 176.300 0.121 0.000 1.131 252 R CA 0.909 57.080 56.100 0.118 0.000 0.960 252 R CB -0.372 29.981 30.300 0.088 0.000 0.856 252 R HN 0.077 nan 8.270 nan 0.000 0.436 253 I N 0.212 120.853 120.570 0.119 0.000 2.142 253 I HA -0.208 3.954 4.170 -0.014 0.000 0.240 253 I C 2.228 178.494 176.117 0.248 0.000 1.078 253 I CA 1.167 62.560 61.300 0.155 0.000 1.343 253 I CB -0.936 37.130 38.000 0.109 0.000 1.046 253 I HN 0.089 nan 8.210 nan 0.000 0.405 254 V N 0.742 120.762 119.914 0.178 0.000 2.323 254 V HA -0.243 3.868 4.120 -0.014 0.000 0.244 254 V C 1.952 178.209 176.094 0.272 0.000 1.041 254 V CA 1.874 64.288 62.300 0.190 0.000 1.025 254 V CB -0.715 31.166 31.823 0.096 0.000 0.656 254 V HN 0.293 nan 8.190 nan 0.000 0.451 255 D N 0.165 120.686 120.400 0.202 0.000 2.310 255 D HA -0.103 4.529 4.640 -0.014 0.000 0.212 255 D C 1.981 178.357 176.300 0.126 0.000 0.965 255 D CA 0.928 55.020 54.000 0.153 0.000 0.879 255 D CB -0.111 40.757 40.800 0.113 0.000 0.921 255 D HN 0.574 nan 8.370 nan 0.000 0.510 256 I N -2.159 118.487 120.570 0.127 0.000 2.830 256 I HA -0.044 4.118 4.170 -0.014 0.000 0.263 256 I C 0.174 176.229 176.117 -0.102 0.000 1.230 256 I CA 0.474 61.763 61.300 -0.019 0.000 1.480 256 I CB -0.619 37.325 38.000 -0.093 0.000 1.095 256 I HN -0.226 nan 8.210 nan 0.000 0.455 257 F N 3.004 122.967 119.950 0.021 0.000 2.380 257 F HA 0.437 4.956 4.527 -0.014 0.000 0.325 257 F C -1.922 173.888 175.800 0.017 0.000 1.136 257 F CA -2.208 55.803 58.000 0.019 0.000 1.171 257 F CB -0.192 38.821 39.000 0.021 0.000 1.230 257 F HN -0.182 nan 8.300 nan 0.000 0.554 258 P HA 0.064 nan 4.420 nan 0.000 0.271 258 P C 0.714 178.088 177.300 0.122 0.000 1.216 258 P CA -0.095 63.076 63.100 0.118 0.000 0.776 258 P CB 0.654 32.409 31.700 0.092 0.000 0.881 259 L N 2.714 123.986 121.223 0.081 0.000 2.011 259 L HA -0.328 4.004 4.340 -0.014 0.000 0.225 259 L C 2.105 179.010 176.870 0.058 0.000 1.084 259 L CA 2.215 57.093 54.840 0.064 0.000 0.791 259 L CB -0.889 41.196 42.059 0.044 0.000 0.898 259 L HN 0.522 nan 8.230 nan 0.000 0.440 260 N N -0.946 117.785 118.700 0.052 0.000 2.519 260 N HA -0.219 4.513 4.740 -0.014 0.000 0.186 260 N C 1.258 176.792 175.510 0.040 0.000 1.062 260 N CA 1.106 54.181 53.050 0.041 0.000 0.910 260 N CB -0.293 38.216 38.487 0.037 0.000 0.958 260 N HN 0.638 nan 8.380 nan 0.000 0.445 261 Q N -0.272 119.565 119.800 0.061 0.000 2.217 261 Q HA 0.167 4.499 4.340 -0.014 0.000 0.217 261 Q C 1.207 177.192 176.000 -0.026 0.000 0.844 261 Q CA -0.121 55.703 55.803 0.035 0.000 0.957 261 Q CB 0.522 29.330 28.738 0.117 0.000 1.127 261 Q HN 0.523 nan 8.270 nan 0.000 0.503 262 Q N 0.622 120.431 119.800 0.015 0.000 2.137 262 Q HA -0.159 4.173 4.340 -0.014 0.000 0.198 262 Q C 1.674 177.654 176.000 -0.033 0.000 0.960 262 Q CA 1.061 56.860 55.803 -0.007 0.000 0.847 262 Q CB 0.126 28.897 28.738 0.056 0.000 0.915 262 Q HN 0.257 nan 8.270 nan 0.000 0.448 263 E N 1.633 121.826 120.200 -0.012 0.000 2.097 263 E HA -0.295 4.046 4.350 -0.014 0.000 0.196 263 E C 1.990 178.571 176.600 -0.030 0.000 1.000 263 E CA 1.612 58.005 56.400 -0.012 0.000 0.804 263 E CB 0.010 29.710 29.700 0.001 0.000 0.740 263 E HN 0.299 nan 8.360 nan 0.000 0.454 264 Q N -0.226 119.543 119.800 -0.051 0.000 1.956 264 Q HA -0.201 4.131 4.340 -0.014 0.000 0.208 264 Q C 2.284 178.213 176.000 -0.118 0.000 0.998 264 Q CA 2.588 58.347 55.803 -0.075 0.000 0.855 264 Q CB -0.173 28.511 28.738 -0.090 0.000 0.928 264 Q HN 0.329 nan 8.270 nan 0.000 0.418 265 V N 0.937 120.712 119.914 -0.232 0.000 2.324 265 V HA -0.327 3.785 4.120 -0.014 0.000 0.250 265 V C 2.441 178.450 176.094 -0.142 0.000 1.060 265 V CA 2.346 64.466 62.300 -0.300 0.000 1.042 265 V CB -0.826 30.673 31.823 -0.540 0.000 0.650 265 V HN 0.389 nan 8.190 nan 0.000 0.450 266 R N -0.226 120.220 120.500 -0.090 0.000 2.081 266 R HA -0.131 4.201 4.340 -0.014 0.000 0.235 266 R C 2.207 178.494 176.300 -0.022 0.000 1.131 266 R CA 1.926 57.998 56.100 -0.047 0.000 0.960 266 R CB -0.260 30.023 30.300 -0.028 0.000 0.856 266 R HN 0.487 nan 8.270 nan 0.000 0.436 267 I N -0.002 120.572 120.570 0.007 0.000 2.617 267 I HA -0.172 3.990 4.170 -0.014 0.000 0.256 267 I C 2.081 178.311 176.117 0.187 0.000 1.167 267 I CA 0.341 61.690 61.300 0.081 0.000 1.469 267 I CB 0.139 38.210 38.000 0.119 0.000 1.098 267 I HN -0.015 nan 8.210 nan 0.000 0.436 268 V N 0.812 120.787 119.914 0.101 0.000 2.287 268 V HA -0.304 3.808 4.120 -0.014 0.000 0.248 268 V C 2.413 178.573 176.094 0.110 0.000 1.053 268 V CA 1.840 64.204 62.300 0.106 0.000 1.027 268 V CB -0.508 31.313 31.823 -0.005 0.000 0.646 268 V HN 0.375 nan 8.190 nan 0.000 0.447 269 L N 0.764 122.007 121.223 0.033 0.000 2.042 269 L HA -0.205 4.126 4.340 -0.014 0.000 0.210 269 L C 2.757 179.629 176.870 0.004 0.000 1.076 269 L CA 1.992 56.839 54.840 0.012 0.000 0.749 269 L CB -0.606 41.441 42.059 -0.019 0.000 0.893 269 L HN 0.608 nan 8.230 nan 0.000 0.432 270 S N -0.721 114.964 115.700 -0.025 0.000 2.419 270 S HA -0.177 4.285 4.470 -0.014 0.000 0.235 270 S C 1.633 176.101 174.600 -0.220 0.000 1.019 270 S CA 1.162 59.270 58.200 -0.153 0.000 0.982 270 S CB -0.543 62.506 63.200 -0.250 0.000 0.789 270 S HN 0.375 nan 8.310 nan 0.000 0.490 271 F N 1.119 121.051 119.950 -0.031 0.000 2.656 271 F HA 0.420 4.939 4.527 -0.013 0.000 0.291 271 F C 1.853 177.637 175.800 -0.028 0.000 1.122 271 F CA 0.102 58.086 58.000 -0.027 0.000 1.427 271 F CB 0.081 39.066 39.000 -0.026 0.000 1.125 271 F HN 0.302 nan 8.300 nan 0.000 0.583 272 I N -2.884 117.772 120.570 0.143 0.000 4.187 272 I HA 0.245 4.407 4.170 -0.014 0.000 0.326 272 I C 0.302 176.433 176.117 0.023 0.000 1.302 272 I CA -0.142 61.203 61.300 0.075 0.000 1.196 272 I CB 0.213 38.249 38.000 0.061 0.000 1.095 272 I HN -0.199 nan 8.210 nan 0.000 0.411 273 L N 2.429 123.657 121.223 0.008 0.000 2.534 273 L HA 0.104 4.436 4.340 -0.014 0.000 0.271 273 L C 0.973 177.825 176.870 -0.031 0.000 1.178 273 L CA 0.933 55.761 54.840 -0.019 0.000 0.907 273 L CB 0.392 42.437 42.059 -0.024 0.000 1.164 273 L HN 0.276 nan 8.230 nan 0.000 0.482 274 Q N 3.893 123.662 119.800 -0.051 0.000 2.394 274 Q HA 0.443 4.775 4.340 -0.014 0.000 0.218 274 Q C 0.501 176.464 176.000 -0.062 0.000 0.907 274 Q CA 0.791 56.558 55.803 -0.061 0.000 0.919 274 Q CB 0.821 29.503 28.738 -0.093 0.000 1.051 274 Q HN 0.819 nan 8.270 nan 0.000 0.538 275 G N 0.855 109.615 108.800 -0.068 0.000 2.596 275 G HA2 0.478 4.430 3.960 -0.014 0.000 0.296 275 G HA3 0.478 4.430 3.960 -0.014 0.000 0.296 275 G C -1.876 173.003 174.900 -0.036 0.000 1.513 275 G CA -0.592 44.479 45.100 -0.048 0.000 0.851 275 G HN 0.081 nan 8.290 nan 0.000 0.548 276 I N -0.208 120.359 120.570 -0.005 0.000 2.569 276 I HA 0.780 4.942 4.170 -0.014 0.000 0.290 276 I C -1.165 174.977 176.117 0.042 0.000 1.088 276 I CA -1.207 60.101 61.300 0.014 0.000 1.047 276 I CB 1.825 39.837 38.000 0.020 0.000 1.237 276 I HN 0.453 nan 8.210 nan 0.000 0.421 277 I N 5.580 126.182 120.570 0.053 0.000 2.362 277 I HA 0.387 4.548 4.170 -0.014 0.000 0.289 277 I C -0.105 176.069 176.117 0.095 0.000 0.994 277 I CA -0.579 60.769 61.300 0.079 0.000 1.158 277 I CB 1.683 39.722 38.000 0.065 0.000 1.315 277 I HN 0.585 nan 8.210 nan 0.000 0.451 278 S N 5.904 121.677 115.700 0.121 0.000 2.422 278 S HA 0.401 4.863 4.470 -0.014 0.000 0.308 278 S C -0.390 174.293 174.600 0.139 0.000 1.097 278 S CA -0.500 57.770 58.200 0.116 0.000 1.099 278 S CB 0.811 64.077 63.200 0.109 0.000 0.976 278 S HN 0.515 nan 8.310 nan 0.000 0.471 279 Q N 2.091 121.964 119.800 0.121 0.000 2.348 279 Q HA 0.642 4.974 4.340 -0.014 0.000 0.271 279 Q C -0.481 175.581 176.000 0.102 0.000 1.067 279 Q CA -0.767 55.113 55.803 0.128 0.000 0.839 279 Q CB 2.181 30.981 28.738 0.104 0.000 1.354 279 Q HN 0.498 nan 8.270 nan 0.000 0.447 280 R N 1.436 121.994 120.500 0.097 0.000 2.651 280 R HA 0.493 4.824 4.340 -0.014 0.000 0.278 280 R C -1.732 174.608 176.300 0.067 0.000 1.010 280 R CA -0.574 55.570 56.100 0.073 0.000 0.896 280 R CB 1.262 31.598 30.300 0.059 0.000 1.211 280 R HN 0.555 nan 8.270 nan 0.000 0.456 281 L N 4.888 126.145 121.223 0.056 0.000 2.272 281 L HA 0.435 4.766 4.340 -0.014 0.000 0.289 281 L C -0.481 176.412 176.870 0.039 0.000 1.032 281 L CA -0.610 54.258 54.840 0.047 0.000 0.810 281 L CB 1.285 43.370 42.059 0.043 0.000 1.205 281 L HN 0.359 nan 8.230 nan 0.000 0.422 282 L N 5.239 126.484 121.223 0.037 0.000 2.334 282 L HA 0.622 4.954 4.340 -0.014 0.000 0.272 282 L C -1.994 174.893 176.870 0.030 0.000 1.020 282 L CA -1.615 53.245 54.840 0.032 0.000 0.812 282 L CB 2.116 44.196 42.059 0.034 0.000 1.264 282 L HN 0.319 nan 8.230 nan 0.000 0.439 283 P HA 0.375 nan 4.420 nan 0.000 0.277 283 P C -0.722 176.595 177.300 0.027 0.000 1.276 283 P CA -0.222 62.893 63.100 0.025 0.000 0.788 283 P CB 1.678 33.391 31.700 0.022 0.000 1.114 284 K N -2.023 118.392 120.400 0.024 0.000 7.752 284 K HA 0.171 4.483 4.320 -0.014 0.000 0.894 284 K C -0.670 175.941 176.600 0.018 0.000 1.008 284 K CA -0.344 55.957 56.287 0.024 0.000 0.999 284 K CB -1.551 30.967 32.500 0.030 0.000 1.845 284 K HN 0.393 nan 8.250 nan 0.000 0.916 285 I N -0.676 119.903 120.570 0.016 0.000 3.474 285 I HA 0.625 4.787 4.170 -0.014 0.000 0.294 285 I C 1.320 177.442 176.117 0.008 0.000 1.185 285 I CA 1.289 62.595 61.300 0.010 0.000 1.003 285 I CB 1.585 39.589 38.000 0.007 0.000 1.327 285 I HN 0.871 nan 8.210 nan 0.000 0.541 286 G N 1.191 109.993 108.800 0.004 0.000 2.611 286 G HA2 -0.183 3.768 3.960 -0.014 0.000 0.208 286 G HA3 -0.183 3.768 3.960 -0.014 0.000 0.208 286 G C 0.792 175.694 174.900 0.002 0.000 1.201 286 G CA 0.326 45.427 45.100 0.002 0.000 0.739 286 G HN 1.332 nan 8.290 nan 0.000 0.528 287 G N -1.087 107.716 108.800 0.005 0.000 2.529 287 G HA2 0.621 4.573 3.960 -0.014 0.000 0.174 287 G HA3 0.621 4.573 3.960 -0.014 0.000 0.174 287 G C 1.134 176.038 174.900 0.006 0.000 1.373 287 G CA 1.875 46.977 45.100 0.004 0.000 0.820 287 G HN 2.155 nan 8.290 nan 0.000 0.962 288 G N 0.278 109.083 108.800 0.009 0.000 1.876 288 G HA2 0.086 4.037 3.960 -0.014 0.000 0.059 288 G HA3 0.086 4.037 3.960 -0.014 0.000 0.059 288 G C -0.520 174.388 174.900 0.014 0.000 0.755 288 G CA -0.577 44.529 45.100 0.011 0.000 1.092 288 G HN 0.393 nan 8.290 nan 0.000 0.322 289 R N -0.520 119.990 120.500 0.016 0.000 2.543 289 R HA 0.701 5.033 4.340 -0.014 0.000 0.268 289 R C -0.602 175.711 176.300 0.022 0.000 1.067 289 R CA -0.231 55.882 56.100 0.020 0.000 1.142 289 R CB 2.048 32.361 30.300 0.022 0.000 1.110 289 R HN 0.489 nan 8.270 nan 0.000 0.549 290 V N 2.428 122.359 119.914 0.028 0.000 2.735 290 V HA 0.387 4.499 4.120 -0.014 0.000 0.310 290 V C -1.084 175.038 176.094 0.047 0.000 1.061 290 V CA -1.062 61.258 62.300 0.033 0.000 0.913 290 V CB 1.923 33.766 31.823 0.034 0.000 1.005 290 V HN 0.511 nan 8.190 nan 0.000 0.428 291 L N 5.902 127.161 121.223 0.061 0.000 2.313 291 L HA 0.704 5.036 4.340 -0.014 0.000 0.282 291 L C 0.443 177.403 176.870 0.150 0.000 1.092 291 L CA 0.598 55.497 54.840 0.099 0.000 0.831 291 L CB 1.085 43.198 42.059 0.091 0.000 1.159 291 L HN 0.852 nan 8.230 nan 0.000 0.442 292 A N 5.289 128.176 122.820 0.111 0.000 2.288 292 A HA 0.676 4.988 4.320 -0.014 0.000 0.320 292 A C -1.336 176.314 177.584 0.109 0.000 1.217 292 A CA -0.376 51.683 52.037 0.036 0.000 0.840 292 A CB 0.433 19.436 19.000 0.005 0.000 1.179 292 A HN 0.681 nan 8.150 nan 0.000 0.504 293 Y N -0.153 120.166 120.300 0.031 0.000 2.562 293 Y HA 0.801 5.339 4.550 -0.019 0.000 0.345 293 Y C 0.131 176.056 175.900 0.042 0.000 1.045 293 Y CA -0.995 57.125 58.100 0.034 0.000 1.028 293 Y CB 1.019 39.495 38.460 0.025 0.000 1.297 293 Y HN 0.780 nan 8.280 nan 0.000 0.463 294 G N 1.529 110.451 108.800 0.204 0.000 2.432 294 G HA2 0.648 4.599 3.960 -0.014 0.000 0.331 294 G HA3 0.648 4.599 3.960 -0.014 0.000 0.331 294 G C -2.283 172.750 174.900 0.223 0.000 1.170 294 G CA -0.986 44.206 45.100 0.153 0.000 0.943 294 G HN 0.839 nan 8.290 nan 0.000 0.483 295 L N 1.214 122.541 121.223 0.175 0.000 2.493 295 L HA 0.749 5.081 4.340 -0.014 0.000 0.265 295 L C -1.810 175.105 176.870 0.076 0.000 0.954 295 L CA -0.918 54.007 54.840 0.142 0.000 0.844 295 L CB 2.218 44.390 42.059 0.188 0.000 1.302 295 L HN 0.484 nan 8.230 nan 0.000 0.405 296 L N 6.548 127.801 121.223 0.049 0.000 2.427 296 L HA 0.634 4.965 4.340 -0.014 0.000 0.264 296 L C -1.619 175.254 176.870 0.006 0.000 0.989 296 L CA -0.011 54.843 54.840 0.022 0.000 0.865 296 L CB 1.212 43.284 42.059 0.021 0.000 1.209 296 L HN 0.572 nan 8.230 nan 0.000 0.430 297 I N 7.272 127.842 120.570 0.000 0.000 2.428 297 I HA 0.373 4.535 4.170 -0.014 0.000 0.279 297 I C -1.951 174.155 176.117 -0.019 0.000 1.040 297 I CA -1.696 59.596 61.300 -0.012 0.000 1.171 297 I CB 1.373 39.367 38.000 -0.011 0.000 1.312 297 I HN 0.468 nan 8.210 nan 0.000 0.470 298 P HA 0.029 nan 4.420 nan 0.000 0.266 298 P C -1.035 176.244 177.300 -0.035 0.000 1.193 298 P CA 0.037 63.115 63.100 -0.036 0.000 0.770 298 P CB 0.374 32.045 31.700 -0.049 0.000 0.836 299 N N -0.707 117.970 118.700 -0.038 0.000 2.966 299 N HA 0.256 4.988 4.740 -0.014 0.000 0.314 299 N C 0.659 176.140 175.510 -0.047 0.000 1.397 299 N CA -0.720 52.309 53.050 -0.035 0.000 0.776 299 N CB -0.554 37.918 38.487 -0.026 0.000 1.576 299 N HN 0.068 nan 8.380 nan 0.000 0.592 300 T N -0.323 114.206 114.554 -0.043 0.000 2.759 300 T HA -0.077 4.264 4.350 -0.014 0.000 0.269 300 T C 1.637 176.300 174.700 -0.062 0.000 1.042 300 T CA 2.085 64.152 62.100 -0.055 0.000 1.140 300 T CB -0.620 68.225 68.868 -0.039 0.000 0.864 300 T HN 0.665 nan 8.240 nan 0.000 0.455 301 A N 1.952 124.744 122.820 -0.047 0.000 1.873 301 A HA -0.016 4.296 4.320 -0.014 0.000 0.215 301 A C 2.250 179.804 177.584 -0.050 0.000 1.186 301 A CA 1.424 53.435 52.037 -0.043 0.000 0.616 301 A CB -0.610 18.372 19.000 -0.031 0.000 0.823 301 A HN 0.646 nan 8.150 nan 0.000 0.442 302 I N -2.338 118.202 120.570 -0.050 0.000 2.439 302 I HA -0.172 3.990 4.170 -0.014 0.000 0.251 302 I C 2.282 178.353 176.117 -0.077 0.000 1.139 302 I CA 1.225 62.494 61.300 -0.051 0.000 1.438 302 I CB -0.960 37.015 38.000 -0.041 0.000 1.085 302 I HN 0.233 nan 8.210 nan 0.000 0.427 303 R N 1.809 122.249 120.500 -0.100 0.000 2.080 303 R HA -0.229 4.103 4.340 -0.014 0.000 0.236 303 R C 2.203 178.397 176.300 -0.177 0.000 1.137 303 R CA 2.303 58.307 56.100 -0.160 0.000 0.943 303 R CB -0.850 29.331 30.300 -0.198 0.000 0.846 303 R HN 0.522 nan 8.270 nan 0.000 0.431 304 N N 1.090 119.705 118.700 -0.142 0.000 2.036 304 N HA -0.184 4.547 4.740 -0.014 0.000 0.195 304 N C 1.831 177.290 175.510 -0.085 0.000 1.037 304 N CA 1.468 54.449 53.050 -0.115 0.000 0.855 304 N CB -0.243 38.197 38.487 -0.078 0.000 1.033 304 N HN 0.118 nan 8.380 nan 0.000 0.423 305 L N 0.154 121.338 121.223 -0.064 0.000 2.083 305 L HA -0.101 4.231 4.340 -0.014 0.000 0.209 305 L C 2.312 179.153 176.870 -0.049 0.000 1.083 305 L CA 0.816 55.630 54.840 -0.043 0.000 0.752 305 L CB -0.471 41.572 42.059 -0.028 0.000 0.899 305 L HN 0.306 nan 8.230 nan 0.000 0.433 306 I N -0.510 120.019 120.570 -0.068 0.000 2.264 306 I HA -0.308 3.854 4.170 -0.014 0.000 0.248 306 I C 2.832 178.909 176.117 -0.067 0.000 1.111 306 I CA 1.224 62.482 61.300 -0.071 0.000 1.382 306 I CB -0.319 37.629 38.000 -0.086 0.000 1.060 306 I HN 0.237 nan 8.210 nan 0.000 0.418 307 R N 0.991 121.439 120.500 -0.087 0.000 2.082 307 R HA -0.209 4.123 4.340 -0.014 0.000 0.234 307 R C 2.010 178.289 176.300 -0.034 0.000 1.136 307 R CA 1.849 57.906 56.100 -0.071 0.000 0.935 307 R CB -0.139 30.096 30.300 -0.107 0.000 0.842 307 R HN 0.268 nan 8.270 nan 0.000 0.430 308 E N 0.111 120.292 120.200 -0.032 0.000 2.478 308 E HA -0.092 4.249 4.350 -0.014 0.000 0.198 308 E C -0.120 176.476 176.600 -0.007 0.000 1.046 308 E CA 0.243 56.634 56.400 -0.015 0.000 0.870 308 E CB -0.103 29.589 29.700 -0.014 0.000 0.818 308 E HN 0.250 nan 8.360 nan 0.000 0.527 309 N N 0.656 119.348 118.700 -0.013 0.000 2.726 309 N HA -0.197 4.535 4.740 -0.014 0.000 0.253 309 N C -1.182 174.334 175.510 0.010 0.000 1.059 309 N CA 0.468 53.518 53.050 -0.000 0.000 0.701 309 N CB -0.980 37.516 38.487 0.016 0.000 0.899 309 N HN 0.064 nan 8.380 nan 0.000 0.548 310 K N 1.154 121.555 120.400 0.002 0.000 2.901 310 K HA 0.322 4.634 4.320 -0.014 0.000 0.199 310 K C 1.226 177.837 176.600 0.018 0.000 1.140 310 K CA -0.368 55.926 56.287 0.012 0.000 1.030 310 K CB 0.206 32.709 32.500 0.006 0.000 1.437 310 K HN 0.295 nan 8.250 nan 0.000 0.552 311 L N 0.420 121.658 121.223 0.024 0.000 2.291 311 L HA -0.157 4.175 4.340 -0.014 0.000 0.214 311 L C 2.097 179.008 176.870 0.069 0.000 1.120 311 L CA 1.245 56.100 54.840 0.024 0.000 0.799 311 L CB -0.064 41.990 42.059 -0.009 0.000 0.925 311 L HN 0.572 nan 8.230 nan 0.000 0.446 312 Q N -0.439 119.402 119.800 0.068 0.000 2.050 312 Q HA -0.211 4.121 4.340 -0.014 0.000 0.202 312 Q C 2.328 178.389 176.000 0.103 0.000 0.980 312 Q CA 1.483 57.332 55.803 0.078 0.000 0.840 312 Q CB 0.147 28.916 28.738 0.051 0.000 0.898 312 Q HN 0.425 nan 8.270 nan 0.000 0.424 313 Q N -0.550 119.290 119.800 0.067 0.000 2.224 313 Q HA -0.108 4.223 4.340 -0.014 0.000 0.203 313 Q C 2.180 178.211 176.000 0.051 0.000 0.970 313 Q CA 0.978 56.813 55.803 0.054 0.000 0.865 313 Q CB -0.079 28.675 28.738 0.027 0.000 0.922 313 Q HN 0.286 nan 8.270 nan 0.000 0.445 314 V N 0.532 120.478 119.914 0.053 0.000 2.407 314 V HA -0.274 3.838 4.120 -0.014 0.000 0.248 314 V C 2.040 178.173 176.094 0.065 0.000 1.055 314 V CA 1.842 64.166 62.300 0.039 0.000 1.049 314 V CB -0.734 31.106 31.823 0.029 0.000 0.662 314 V HN 0.304 nan 8.190 nan 0.000 0.455 315 Y N 1.446 121.745 120.300 -0.002 0.000 2.163 315 Y HA -0.228 4.315 4.550 -0.013 0.000 0.288 315 Y C 2.774 178.677 175.900 0.004 0.000 1.136 315 Y CA 1.837 59.940 58.100 0.004 0.000 1.147 315 Y CB -0.333 38.134 38.460 0.011 0.000 0.987 315 Y HN 0.249 nan 8.280 nan 0.000 0.509 316 S N 0.525 116.278 115.700 0.088 0.000 2.387 316 S HA -0.154 4.307 4.470 -0.014 0.000 0.230 316 S C 0.876 175.431 174.600 -0.075 0.000 1.035 316 S CA 0.757 58.957 58.200 0.000 0.000 1.014 316 S CB -0.605 62.625 63.200 0.051 0.000 0.836 316 S HN 0.188 nan 8.310 nan 0.000 0.466 320 S N -0.171 115.482 115.700 -0.078 0.000 2.388 320 S HA 0.069 4.531 4.470 -0.014 0.000 0.223 320 S C 1.306 175.889 174.600 -0.029 0.000 1.034 320 S CA 0.808 58.983 58.200 -0.042 0.000 0.963 320 S CB -0.186 62.993 63.200 -0.035 0.000 0.827 320 S HN 0.360 nan 8.310 nan 0.000 0.481 321 G N 3.362 112.142 108.800 -0.034 0.000 2.401 321 G HA2 0.138 4.090 3.960 -0.014 0.000 0.288 321 G HA3 0.138 4.090 3.960 -0.014 0.000 0.288 321 G C 0.624 175.519 174.900 -0.008 0.000 0.917 321 G CA -0.239 44.851 45.100 -0.017 0.000 1.610 321 G HN 0.586 nan 8.290 nan 0.000 0.439 322 Q N 2.029 121.828 119.800 -0.001 0.000 1.341 322 Q HA -0.252 4.080 4.340 -0.014 0.000 0.629 322 Q C 2.351 178.358 176.000 0.013 0.000 0.980 322 Q CA 1.897 57.704 55.803 0.006 0.000 0.861 322 Q CB -0.370 28.372 28.738 0.007 0.000 0.930 322 Q HN 0.648 nan 8.270 nan 0.000 0.335 323 A N -0.164 122.665 122.820 0.016 0.000 2.462 323 A HA 0.082 4.394 4.320 -0.014 0.000 0.261 323 A C 0.938 178.549 177.584 0.045 0.000 1.323 323 A CA 0.647 52.697 52.037 0.022 0.000 0.913 323 A CB -0.062 18.947 19.000 0.014 0.000 1.028 323 A HN 0.617 nan 8.150 nan 0.000 0.511 324 E N -2.678 117.548 120.200 0.044 0.000 2.100 324 E HA -0.153 4.188 4.350 -0.014 0.000 0.281 324 E C -0.195 176.426 176.600 0.036 0.000 1.061 324 E CA 0.865 57.302 56.400 0.061 0.000 2.102 324 E CB -1.128 28.611 29.700 0.066 0.000 2.840 324 E HN 0.291 nan 8.360 nan 0.000 1.121 325 T N 2.260 116.828 114.554 0.024 0.000 3.397 325 T HA 0.022 4.363 4.350 -0.014 0.000 0.401 325 T C 0.457 175.163 174.700 0.009 0.000 0.769 325 T CA 2.392 64.500 62.100 0.013 0.000 1.981 325 T CB -2.252 66.620 68.868 0.005 0.000 1.714 325 T HN 1.203 nan 8.240 nan 0.000 0.632 332 Q N 0.675 120.501 119.800 0.043 0.000 2.079 332 Q HA -0.003 4.329 4.340 -0.014 0.000 0.200 332 Q C 1.278 177.306 176.000 0.047 0.000 0.974 332 Q CA 1.764 57.619 55.803 0.087 0.000 0.840 332 Q CB -0.109 28.649 28.738 0.034 0.000 0.898 332 Q HN 0.244 nan 8.270 nan 0.000 0.430 333 T N 1.859 116.362 114.554 -0.085 0.000 2.788 333 T HA -0.103 4.239 4.350 -0.014 0.000 0.268 333 T C 1.925 176.569 174.700 -0.094 0.000 1.044 333 T CA 0.907 62.880 62.100 -0.212 0.000 1.139 333 T CB -0.198 68.354 68.868 -0.526 0.000 0.867 333 T HN 0.151 nan 8.240 nan 0.000 0.454 334 L N -0.315 120.896 121.223 -0.020 0.000 2.046 334 L HA -0.102 4.229 4.340 -0.014 0.000 0.208 334 L C 2.406 179.369 176.870 0.155 0.000 1.077 334 L CA 1.429 56.299 54.840 0.049 0.000 0.747 334 L CB -0.667 41.417 42.059 0.041 0.000 0.896 334 L HN 0.219 nan 8.230 nan 0.000 0.432 335 Y N 1.919 122.233 120.300 0.022 0.000 2.097 335 Y HA -0.322 4.227 4.550 -0.002 0.000 0.282 335 Y C 2.537 178.489 175.900 0.086 0.000 1.152 335 Y CA 1.973 60.120 58.100 0.077 0.000 1.136 335 Y CB -0.441 38.044 38.460 0.042 0.000 0.975 335 Y HN 0.187 nan 8.280 nan 0.000 0.498 336 K N -0.247 120.103 120.400 -0.083 0.000 2.097 336 K HA -0.105 4.207 4.320 -0.014 0.000 0.205 336 K C 2.154 178.697 176.600 -0.095 0.000 1.050 336 K CA 1.811 57.981 56.287 -0.194 0.000 0.938 336 K CB -0.695 31.719 32.500 -0.143 0.000 0.718 336 K HN 0.331 nan 8.250 nan 0.000 0.442 337 L N 0.298 121.508 121.223 -0.021 0.000 2.042 337 L HA -0.195 4.137 4.340 -0.014 0.000 0.210 337 L C 2.760 179.656 176.870 0.044 0.000 1.076 337 L CA 1.448 56.293 54.840 0.008 0.000 0.749 337 L CB -0.634 41.441 42.059 0.028 0.000 0.893 337 L HN 0.190 nan 8.230 nan 0.000 0.432 338 Y N 1.096 121.384 120.300 -0.020 0.000 2.181 338 Y HA -0.197 4.350 4.550 -0.006 0.000 0.288 338 Y C 2.474 178.358 175.900 -0.026 0.000 1.146 338 Y CA 1.445 59.547 58.100 0.003 0.000 1.164 338 Y CB -0.109 38.386 38.460 0.059 0.000 0.982 338 Y HN -0.079 nan 8.280 nan 0.000 0.515 339 K N 0.532 120.792 120.400 -0.233 0.000 2.439 339 K HA -0.086 4.226 4.320 -0.014 0.000 0.197 339 K C 1.058 177.496 176.600 -0.269 0.000 1.041 339 K CA 1.018 57.093 56.287 -0.354 0.000 0.970 339 K CB -0.047 32.226 32.500 -0.378 0.000 0.773 339 K HN 0.628 nan 8.250 nan 0.000 0.479 340 Q N -0.924 118.760 119.800 -0.195 0.000 2.219 340 Q HA 0.154 4.486 4.340 -0.014 0.000 0.209 340 Q C 0.521 176.450 176.000 -0.118 0.000 0.854 340 Q CA 0.191 55.914 55.803 -0.134 0.000 0.960 340 Q CB 0.921 29.606 28.738 -0.088 0.000 1.116 340 Q HN 0.292 nan 8.270 nan 0.000 0.500 341 G N 1.252 109.953 108.800 -0.165 0.000 2.221 341 G HA2 -0.265 3.687 3.960 -0.014 0.000 0.265 341 G HA3 -0.265 3.687 3.960 -0.014 0.000 0.265 341 G C 0.495 175.370 174.900 -0.041 0.000 1.041 341 G CA 0.158 45.187 45.100 -0.118 0.000 0.807 341 G HN 0.402 nan 8.290 nan 0.000 0.502 342 L N -1.206 120.004 121.223 -0.021 0.000 2.354 342 L HA 0.318 4.650 4.340 -0.014 0.000 0.212 342 L C 1.422 178.315 176.870 0.039 0.000 1.091 342 L CA 1.324 56.169 54.840 0.008 0.000 0.828 342 L CB -0.196 41.866 42.059 0.005 0.000 0.973 342 L HN 0.545 nan 8.230 nan 0.000 0.461 343 I N -4.808 115.810 120.570 0.080 0.000 3.239 343 I HA 0.426 4.588 4.170 -0.014 0.000 0.314 343 I C 0.055 176.276 176.117 0.173 0.000 1.126 343 I CA -0.669 60.693 61.300 0.103 0.000 0.973 343 I CB 1.252 39.310 38.000 0.096 0.000 1.252 343 I HN -0.344 nan 8.210 nan 0.000 0.463 344 T N 1.741 116.377 114.554 0.137 0.000 2.902 344 T HA 0.274 4.616 4.350 -0.014 0.000 0.280 344 T C 0.921 175.692 174.700 0.117 0.000 0.992 344 T CA -0.371 61.833 62.100 0.174 0.000 1.015 344 T CB 1.138 70.063 68.868 0.095 0.000 1.044 344 T HN 0.645 nan 8.240 nan 0.000 0.520 345 L N 1.736 122.980 121.223 0.035 0.000 1.990 345 L HA -0.159 4.173 4.340 -0.014 0.000 0.213 345 L C 2.247 179.017 176.870 -0.168 0.000 1.072 345 L CA 1.981 56.621 54.840 -0.334 0.000 0.755 345 L CB -0.990 40.898 42.059 -0.285 0.000 0.889 345 L HN 0.784 nan 8.230 nan 0.000 0.432 346 E N -1.102 119.059 120.200 -0.065 0.000 2.110 346 E HA -0.214 4.128 4.350 -0.014 0.000 0.193 346 E C 1.785 178.364 176.600 -0.035 0.000 0.988 346 E CA 1.219 57.592 56.400 -0.046 0.000 0.804 346 E CB -0.349 29.340 29.700 -0.018 0.000 0.745 346 E HN 0.514 nan 8.360 nan 0.000 0.458 347 D N 1.086 121.477 120.400 -0.015 0.000 2.178 347 D HA -0.027 4.605 4.640 -0.014 0.000 0.202 347 D C 0.916 177.210 176.300 -0.010 0.000 0.974 347 D CA 1.007 55.007 54.000 -0.001 0.000 0.841 347 D CB -0.253 40.561 40.800 0.022 0.000 0.953 347 D HN 0.196 nan 8.370 nan 0.000 0.478 351 A N 0.993 123.811 122.820 -0.005 0.000 2.229 351 A HA 0.214 4.526 4.320 -0.014 0.000 0.211 351 A C 1.053 178.641 177.584 0.007 0.000 1.193 351 A CA 0.299 52.340 52.037 0.006 0.000 0.879 351 A CB 0.499 19.507 19.000 0.012 0.000 0.911 351 A HN 0.063 nan 8.150 nan 0.000 0.492 352 S N 1.663 117.362 115.700 -0.001 0.000 2.537 352 S HA 0.222 4.684 4.470 -0.014 0.000 0.286 352 S C -1.192 173.410 174.600 0.003 0.000 1.299 352 S CA -0.677 57.524 58.200 0.002 0.000 1.067 352 S CB 0.635 63.828 63.200 -0.010 0.000 0.864 352 S HN 0.299 nan 8.310 nan 0.000 0.494 353 P HA 0.260 nan 4.420 nan 0.000 0.249 353 P C -0.594 176.698 177.300 -0.014 0.000 1.241 353 P CA 0.420 63.523 63.100 0.005 0.000 0.781 353 P CB -0.131 31.581 31.700 0.021 0.000 1.088 354 D N -0.237 120.156 120.400 -0.012 0.000 2.491 354 D HA 0.087 4.719 4.640 -0.014 0.000 0.232 354 D C -1.913 174.373 176.300 -0.022 0.000 1.334 354 D CA -1.127 52.857 54.000 -0.026 0.000 0.909 354 D CB 0.985 41.760 40.800 -0.042 0.000 1.513 354 D HN -0.149 nan 8.370 nan 0.000 0.514 355 P HA -0.192 nan 4.420 nan 0.000 0.218 355 P C 1.295 178.571 177.300 -0.041 0.000 1.148 355 P CA 0.823 63.901 63.100 -0.036 0.000 0.822 355 P CB 0.615 32.294 31.700 -0.035 0.000 0.784 356 K N 0.355 120.733 120.400 -0.036 0.000 2.057 356 K HA -0.149 4.163 4.320 -0.014 0.000 0.207 356 K C 2.326 178.903 176.600 -0.039 0.000 1.049 356 K CA 1.300 57.565 56.287 -0.036 0.000 0.931 356 K CB -0.643 31.838 32.500 -0.031 0.000 0.714 356 K HN 0.160 nan 8.250 nan 0.000 0.440 357 E N -0.136 120.046 120.200 -0.030 0.000 2.077 357 E HA -0.187 4.155 4.350 -0.014 0.000 0.193 357 E C 1.789 178.354 176.600 -0.059 0.000 0.989 357 E CA 0.938 57.324 56.400 -0.023 0.000 0.800 357 E CB -0.008 29.704 29.700 0.021 0.000 0.746 357 E HN 0.111 nan 8.360 nan 0.000 0.452 358 L N 1.805 122.989 121.223 -0.063 0.000 2.093 358 L HA -0.174 4.158 4.340 -0.014 0.000 0.208 358 L C 2.230 179.018 176.870 -0.137 0.000 1.085 358 L CA 2.190 56.965 54.840 -0.109 0.000 0.755 358 L CB -0.555 41.458 42.059 -0.076 0.000 0.904 358 L HN 0.211 nan 8.230 nan 0.000 0.435 359 E N -1.047 119.094 120.200 -0.097 0.000 2.106 359 E HA -0.154 4.188 4.350 -0.014 0.000 0.192 359 E C 0.962 177.506 176.600 -0.092 0.000 0.984 359 E CA 0.147 56.493 56.400 -0.091 0.000 0.806 359 E CB -0.212 29.448 29.700 -0.066 0.000 0.750 359 E HN 0.216 nan 8.360 nan 0.000 0.458 363 R N 0.000 120.481 120.500 -0.031 0.000 2.786 363 R HA 0.000 4.332 4.340 -0.014 0.000 0.208 363 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 363 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 363 R HN 0.000 nan 8.270 nan 0.000 0.535