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 2qv5_1_B DATA FIRST_RESID 148 DATA SEQUENCE LGQLPVVGAD GLRPMEQYAR PWSGARGTRV AIVVGGLGLS QTGSQKAIRD DATA SEQUENCE LPPEVTLGFA ASGNSLQRWM QDARREGHEI LLQIPLEPFG YPGTNPGPDT DATA SEQUENCE LLAGDPAKVN IDRLHRSMAK ITNYTGVMNY LGGRFLAEQS ALEPVMRDIG DATA SEQUENCE KRGLLFLDDG SSAQSLSGGI AKAISAPQGF ADVLLDGEVT EASILRKLDD DATA SEQUENCE LERIARRNGQ AIGVASAFDE SIAAISKWSR EAGGRGIEIV GVSALV 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 148 L HA 0.000 nan 4.340 nan 0.000 0.249 148 L C 0.000 176.866 176.870 -0.006 0.000 1.165 148 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 148 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 149 G N 1.006 109.804 108.800 -0.002 0.000 4.873 149 G HA2 0.402 4.363 3.960 0.002 0.000 0.314 149 G HA3 0.402 4.363 3.960 0.002 0.000 0.314 149 G C -0.687 174.212 174.900 -0.002 0.000 1.426 149 G CA -0.286 44.817 45.100 0.005 0.000 1.136 149 G HN 0.427 nan 8.290 nan 0.000 0.589 150 Q N 1.170 120.966 119.800 -0.008 0.000 2.279 150 Q HA 0.263 4.605 4.340 0.002 0.000 0.256 150 Q C 0.247 176.235 176.000 -0.021 0.000 0.937 150 Q CA -0.283 55.509 55.803 -0.018 0.000 0.933 150 Q CB 2.189 30.915 28.738 -0.019 0.000 1.189 150 Q HN 0.335 nan 8.270 nan 0.000 0.417 151 L N 4.074 125.273 121.223 -0.041 0.000 2.506 151 L HA 0.090 4.431 4.340 0.002 0.000 0.281 151 L C -1.882 174.961 176.870 -0.045 0.000 1.228 151 L CA -1.544 53.265 54.840 -0.050 0.000 0.850 151 L CB -0.357 41.613 42.059 -0.148 0.000 1.110 151 L HN 0.280 nan 8.230 nan 0.000 0.496 152 P HA 0.175 nan 4.420 nan 0.000 0.271 152 P C -0.969 176.311 177.300 -0.033 0.000 1.216 152 P CA -0.176 62.887 63.100 -0.061 0.000 0.776 152 P CB 1.026 32.651 31.700 -0.126 0.000 0.881 153 V N -0.136 119.763 119.914 -0.026 0.000 3.159 153 V HA 0.482 4.603 4.120 0.002 0.000 0.308 153 V C -0.338 175.745 176.094 -0.019 0.000 1.190 153 V CA -1.188 61.101 62.300 -0.019 0.000 1.037 153 V CB 1.784 33.594 31.823 -0.021 0.000 1.060 153 V HN 0.158 nan 8.190 nan 0.000 0.437 154 V N 2.311 122.216 119.914 -0.015 0.000 2.572 154 V HA 0.500 4.621 4.120 0.002 0.000 0.291 154 V C 1.411 177.491 176.094 -0.024 0.000 1.039 154 V CA 0.980 63.268 62.300 -0.020 0.000 1.055 154 V CB 0.744 32.559 31.823 -0.012 0.000 0.969 154 V HN 1.286 nan 8.190 nan 0.000 0.482 155 G N 3.277 112.057 108.800 -0.033 0.000 2.636 155 G HA2 0.353 4.314 3.960 0.002 0.000 0.246 155 G HA3 0.353 4.314 3.960 0.002 0.000 0.246 155 G C 1.118 176.004 174.900 -0.024 0.000 1.216 155 G CA 0.095 45.176 45.100 -0.031 0.000 0.854 155 G HN 1.054 nan 8.290 nan 0.000 0.572 156 A N 0.476 123.284 122.820 -0.021 0.000 1.940 156 A HA -0.121 4.200 4.320 0.002 0.000 0.219 156 A C 1.985 179.560 177.584 -0.016 0.000 1.176 156 A CA 2.188 54.215 52.037 -0.016 0.000 0.631 156 A CB -0.317 18.675 19.000 -0.014 0.000 0.814 156 A HN 0.718 nan 8.150 nan 0.000 0.446 157 D N -2.086 118.302 120.400 -0.020 0.000 2.363 157 D HA 0.214 4.855 4.640 0.002 0.000 0.226 157 D C 1.196 177.484 176.300 -0.020 0.000 1.020 157 D CA 1.181 55.170 54.000 -0.020 0.000 0.892 157 D CB -0.459 40.327 40.800 -0.023 0.000 0.900 157 D HN 0.854 nan 8.370 nan 0.000 0.531 158 G N 0.180 108.967 108.800 -0.022 0.000 2.194 158 G HA2 -0.256 3.706 3.960 0.002 0.000 0.236 158 G HA3 -0.256 3.706 3.960 0.002 0.000 0.236 158 G C -0.003 174.880 174.900 -0.028 0.000 0.987 158 G CA 0.046 45.135 45.100 -0.020 0.000 0.635 158 G HN 0.448 nan 8.290 nan 0.000 0.520 159 L N 2.131 123.330 121.223 -0.040 0.000 2.513 159 L HA 0.557 4.898 4.340 0.002 0.000 0.272 159 L C 0.875 177.704 176.870 -0.068 0.000 1.187 159 L CA 0.154 54.959 54.840 -0.059 0.000 0.895 159 L CB 0.213 42.225 42.059 -0.079 0.000 1.147 159 L HN 0.310 nan 8.230 nan 0.000 0.483 160 R N 5.986 126.446 120.500 -0.066 0.000 2.486 160 R HA 0.328 4.669 4.340 0.002 0.000 0.286 160 R C -1.655 174.584 176.300 -0.102 0.000 0.999 160 R CA -1.586 54.479 56.100 -0.057 0.000 0.993 160 R CB 0.584 30.870 30.300 -0.023 0.000 1.084 160 R HN 0.459 nan 8.270 nan 0.000 0.487 161 P HA -0.236 nan 4.420 nan 0.000 0.216 161 P C 1.240 178.539 177.300 -0.001 0.000 1.150 161 P CA 1.677 64.740 63.100 -0.063 0.000 0.843 161 P CB -0.000 31.736 31.700 0.061 0.000 0.787 162 M N -1.799 117.814 119.600 0.022 0.000 2.358 162 M HA -0.104 4.378 4.480 0.002 0.000 0.264 162 M C 1.417 177.732 176.300 0.025 0.000 1.064 162 M CA 1.914 57.243 55.300 0.050 0.000 1.093 162 M CB -0.852 31.780 32.600 0.055 0.000 1.401 162 M HN -0.068 nan 8.290 nan 0.000 0.440 163 E N 0.672 120.855 120.200 -0.028 0.000 2.057 163 E HA -0.105 4.246 4.350 0.002 0.000 0.190 163 E C 2.173 178.709 176.600 -0.107 0.000 0.969 163 E CA 0.788 57.164 56.400 -0.039 0.000 0.812 163 E CB -0.204 29.468 29.700 -0.046 0.000 0.777 163 E HN 0.632 nan 8.360 nan 0.000 0.455 164 Q N 0.057 119.702 119.800 -0.260 0.000 2.135 164 Q HA -0.173 4.168 4.340 0.002 0.000 0.204 164 Q C 0.811 176.525 176.000 -0.477 0.000 0.981 164 Q CA 1.419 56.937 55.803 -0.474 0.000 0.856 164 Q CB 0.141 28.400 28.738 -0.799 0.000 0.902 164 Q HN 0.335 nan 8.270 nan 0.000 0.425 165 Y N -1.053 119.240 120.300 -0.012 0.000 2.507 165 Y HA 0.432 4.983 4.550 0.002 0.000 0.254 165 Y C 0.391 176.308 175.900 0.029 0.000 1.171 165 Y CA -0.322 57.777 58.100 -0.002 0.000 1.238 165 Y CB -0.015 38.427 38.460 -0.030 0.000 1.148 165 Y HN 0.027 nan 8.280 nan 0.000 0.525 166 A N 1.544 124.441 122.820 0.128 0.000 2.498 166 A HA 0.159 4.480 4.320 0.002 0.000 0.239 166 A C 0.640 178.301 177.584 0.129 0.000 1.068 166 A CA -0.420 51.692 52.037 0.124 0.000 0.766 166 A CB 0.057 19.120 19.000 0.105 0.000 1.003 166 A HN 0.435 nan 8.150 nan 0.000 0.497 167 R N 2.626 123.208 120.500 0.136 0.000 2.347 167 R HA 0.310 4.652 4.340 0.002 0.000 0.304 167 R C -2.439 173.970 176.300 0.181 0.000 1.072 167 R CA -1.260 54.921 56.100 0.134 0.000 0.980 167 R CB 0.194 30.566 30.300 0.120 0.000 0.986 167 R HN 0.485 nan 8.270 nan 0.000 0.448 168 P HA 0.132 nan 4.420 nan 0.000 0.274 168 P C -0.974 176.477 177.300 0.252 0.000 1.237 168 P CA -0.321 62.880 63.100 0.168 0.000 0.793 168 P CB 0.389 32.121 31.700 0.054 0.000 0.977 169 W N -0.365 120.944 121.300 0.014 0.000 3.055 169 W HA 0.372 5.032 4.660 0.000 0.000 0.340 169 W C 0.849 177.374 176.519 0.010 0.000 1.180 169 W CA -0.591 56.763 57.345 0.014 0.000 1.077 169 W CB -0.030 29.442 29.460 0.021 0.000 1.479 169 W HN 0.438 nan 8.180 nan 0.000 0.593 170 S N -0.171 115.579 115.700 0.084 0.000 2.399 170 S HA 0.079 4.550 4.470 0.002 0.000 0.231 170 S C 1.710 176.087 174.600 -0.372 0.000 1.022 170 S CA 2.059 60.205 58.200 -0.091 0.000 0.983 170 S CB -0.845 62.385 63.200 0.051 0.000 0.803 170 S HN 1.973 nan 8.310 nan 0.000 0.480 171 G N 0.947 109.210 108.800 -0.895 0.000 2.217 171 G HA2 -0.119 3.842 3.960 0.002 0.000 0.246 171 G HA3 -0.119 3.842 3.960 0.002 0.000 0.246 171 G C 0.285 174.956 174.900 -0.380 0.000 0.990 171 G CA 0.104 44.584 45.100 -1.033 0.000 0.627 171 G HN 1.390 nan 8.290 nan 0.000 0.522 172 A N 0.360 123.130 122.820 -0.082 0.000 2.407 172 A HA 0.693 5.014 4.320 0.002 0.000 0.248 172 A C 0.796 178.494 177.584 0.190 0.000 1.082 172 A CA 0.243 52.316 52.037 0.059 0.000 0.785 172 A CB 0.258 19.294 19.000 0.059 0.000 1.020 172 A HN 0.577 nan 8.150 nan 0.000 0.489 173 R N 0.178 120.752 120.500 0.125 0.000 2.623 173 R HA 0.424 4.765 4.340 0.002 0.000 0.271 173 R C 0.653 177.022 176.300 0.116 0.000 1.043 173 R CA 1.640 57.817 56.100 0.127 0.000 1.083 173 R CB 0.365 30.711 30.300 0.078 0.000 0.974 173 R HN 1.321 nan 8.270 nan 0.000 0.436 174 G N 0.685 109.549 108.800 0.106 0.000 2.368 174 G HA2 -0.080 3.881 3.960 0.002 0.000 0.302 174 G HA3 -0.080 3.881 3.960 0.002 0.000 0.302 174 G C -1.247 173.688 174.900 0.059 0.000 1.329 174 G CA -0.994 44.152 45.100 0.076 0.000 0.935 174 G HN 0.468 nan 8.290 nan 0.000 0.590 175 T N 1.514 116.094 114.554 0.044 0.000 2.794 175 T HA 0.564 4.915 4.350 0.002 0.000 0.296 175 T C 0.564 175.279 174.700 0.025 0.000 0.949 175 T CA 0.226 62.345 62.100 0.033 0.000 1.101 175 T CB 0.397 69.289 68.868 0.040 0.000 0.905 175 T HN 0.550 nan 8.240 nan 0.000 0.516 176 R N 1.716 122.212 120.500 -0.006 0.000 2.832 176 R HA 0.848 5.189 4.340 0.002 0.000 0.271 176 R C -1.270 175.025 176.300 -0.008 0.000 0.996 176 R CA -0.935 55.143 56.100 -0.037 0.000 0.977 176 R CB 2.118 32.318 30.300 -0.166 0.000 1.168 176 R HN 0.345 nan 8.270 nan 0.000 0.482 177 V N 0.686 120.607 119.914 0.012 0.000 2.888 177 V HA 0.686 4.808 4.120 0.002 0.000 0.309 177 V C -1.213 174.895 176.094 0.023 0.000 1.114 177 V CA -0.636 61.692 62.300 0.046 0.000 0.940 177 V CB 2.160 34.075 31.823 0.152 0.000 1.021 177 V HN 0.939 nan 8.190 nan 0.000 0.426 178 A N 5.498 128.321 122.820 0.005 0.000 2.350 178 A HA 0.945 5.266 4.320 0.002 0.000 0.324 178 A C -1.078 176.513 177.584 0.013 0.000 1.118 178 A CA -0.531 51.511 52.037 0.008 0.000 0.783 178 A CB 1.129 20.120 19.000 -0.015 0.000 1.236 178 A HN 0.717 nan 8.150 nan 0.000 0.457 179 I N 2.384 122.971 120.570 0.029 0.000 2.439 179 I HA 0.333 4.504 4.170 0.002 0.000 0.285 179 I C -0.958 175.169 176.117 0.017 0.000 1.021 179 I CA -0.731 60.576 61.300 0.011 0.000 1.091 179 I CB 2.096 40.110 38.000 0.023 0.000 1.242 179 I HN 0.316 nan 8.210 nan 0.000 0.439 180 V N 7.180 127.091 119.914 -0.005 0.000 2.370 180 V HA 0.368 4.490 4.120 0.002 0.000 0.283 180 V C -0.024 176.049 176.094 -0.035 0.000 1.023 180 V CA -0.698 61.596 62.300 -0.010 0.000 0.857 180 V CB 1.772 33.584 31.823 -0.019 0.000 0.985 180 V HN 0.375 nan 8.190 nan 0.000 0.443 181 V N 4.781 124.665 119.914 -0.050 0.000 2.347 181 V HA 0.709 4.830 4.120 0.002 0.000 0.280 181 V C 0.808 176.815 176.094 -0.144 0.000 1.021 181 V CA -0.063 62.177 62.300 -0.100 0.000 0.847 181 V CB 1.304 33.062 31.823 -0.108 0.000 0.990 181 V HN 0.960 nan 8.190 nan 0.000 0.444 182 G N 2.458 111.160 108.800 -0.163 0.000 2.552 182 G HA2 0.581 4.543 3.960 0.002 0.000 0.318 182 G HA3 0.581 4.543 3.960 0.002 0.000 0.318 182 G C 0.824 175.547 174.900 -0.294 0.000 1.240 182 G CA -0.069 44.915 45.100 -0.193 0.000 1.002 182 G HN 1.587 nan 8.290 nan 0.000 0.493 183 G N -1.946 106.661 108.800 -0.322 0.000 2.157 183 G HA2 -0.190 3.771 3.960 0.002 0.000 0.248 183 G HA3 -0.190 3.771 3.960 0.002 0.000 0.248 183 G C 0.291 174.940 174.900 -0.419 0.000 0.979 183 G CA 0.273 45.141 45.100 -0.386 0.000 0.650 183 G HN 0.672 nan 8.290 nan 0.000 0.529 184 L N 0.334 121.253 121.223 -0.505 0.000 2.453 184 L HA 0.489 4.830 4.340 0.002 0.000 0.272 184 L C 1.801 178.338 176.870 -0.556 0.000 1.182 184 L CA 2.479 56.899 54.840 -0.700 0.000 0.858 184 L CB 0.987 42.341 42.059 -1.174 0.000 1.120 184 L HN 1.231 nan 8.230 nan 0.000 0.474 185 G N 1.859 110.385 108.800 -0.458 0.000 2.234 185 G HA2 -0.272 3.689 3.960 0.002 0.000 0.235 185 G HA3 -0.272 3.689 3.960 0.002 0.000 0.235 185 G C 0.873 175.692 174.900 -0.135 0.000 0.997 185 G CA 0.344 45.344 45.100 -0.166 0.000 0.623 185 G HN 0.514 nan 8.290 nan 0.000 0.514 186 L N 0.578 121.673 121.223 -0.213 0.000 2.044 186 L HA 0.284 4.625 4.340 0.002 0.000 0.205 186 L C 1.731 178.520 176.870 -0.135 0.000 1.075 186 L CA 1.582 56.321 54.840 -0.168 0.000 0.747 186 L CB -0.163 41.766 42.059 -0.216 0.000 0.903 186 L HN 0.373 nan 8.230 nan 0.000 0.435 187 S N -1.234 114.357 115.700 -0.183 0.000 2.478 187 S HA 0.199 4.670 4.470 0.002 0.000 0.312 187 S C 0.598 175.090 174.600 -0.181 0.000 1.094 187 S CA -0.813 57.300 58.200 -0.144 0.000 1.081 187 S CB 1.462 64.575 63.200 -0.145 0.000 1.007 187 S HN 0.077 nan 8.310 nan 0.000 0.475 188 Q N 2.642 122.398 119.800 -0.073 0.000 2.046 188 Q HA -0.062 4.279 4.340 0.002 0.000 0.200 188 Q C 2.272 178.210 176.000 -0.102 0.000 0.975 188 Q CA 2.323 58.127 55.803 0.002 0.000 0.836 188 Q CB -1.201 27.637 28.738 0.166 0.000 0.896 188 Q HN 0.990 nan 8.270 nan 0.000 0.428 189 T N -2.123 112.387 114.554 -0.073 0.000 2.821 189 T HA -0.054 4.297 4.350 0.002 0.000 0.267 189 T C 1.956 176.552 174.700 -0.173 0.000 1.046 189 T CA 1.310 63.360 62.100 -0.084 0.000 1.139 189 T CB -0.633 68.212 68.868 -0.038 0.000 0.871 189 T HN 0.315 nan 8.240 nan 0.000 0.454 190 G N 1.048 109.724 108.800 -0.205 0.000 2.402 190 G HA2 -0.115 3.846 3.960 0.002 0.000 0.216 190 G HA3 -0.115 3.846 3.960 0.002 0.000 0.216 190 G C 1.874 176.543 174.900 -0.385 0.000 1.162 190 G CA 0.826 45.779 45.100 -0.244 0.000 0.777 190 G HN 0.550 nan 8.290 nan 0.000 0.539 191 S N 0.001 115.355 115.700 -0.576 0.000 2.368 191 S HA -0.139 4.332 4.470 0.002 0.000 0.224 191 S C 2.210 176.231 174.600 -0.966 0.000 1.029 191 S CA 1.405 59.070 58.200 -0.891 0.000 0.988 191 S CB -0.264 62.117 63.200 -1.364 0.000 0.838 191 S HN 0.562 nan 8.310 nan 0.000 0.462 192 Q N 1.301 120.526 119.800 -0.960 0.000 2.050 192 Q HA -0.169 4.172 4.340 0.002 0.000 0.202 192 Q C 2.205 178.060 176.000 -0.242 0.000 0.980 192 Q CA 1.519 56.999 55.803 -0.538 0.000 0.840 192 Q CB -0.130 28.513 28.738 -0.159 0.000 0.898 192 Q HN 0.433 nan 8.270 nan 0.000 0.424 193 K N -0.378 119.895 120.400 -0.211 0.000 2.063 193 K HA -0.179 4.142 4.320 0.002 0.000 0.208 193 K C 1.948 178.472 176.600 -0.127 0.000 1.048 193 K CA 1.137 57.349 56.287 -0.125 0.000 0.928 193 K CB -0.220 32.216 32.500 -0.106 0.000 0.713 193 K HN 0.279 nan 8.250 nan 0.000 0.442 194 A N 1.387 124.084 122.820 -0.205 0.000 1.865 194 A HA -0.181 4.140 4.320 0.002 0.000 0.217 194 A C 2.090 179.588 177.584 -0.144 0.000 1.191 194 A CA 1.805 53.726 52.037 -0.194 0.000 0.623 194 A CB -0.666 18.156 19.000 -0.297 0.000 0.826 194 A HN 0.352 nan 8.150 nan 0.000 0.444 195 I N -1.061 119.407 120.570 -0.170 0.000 2.361 195 I HA -0.223 3.949 4.170 0.002 0.000 0.251 195 I C 2.671 178.825 176.117 0.061 0.000 1.133 195 I CA 1.483 62.751 61.300 -0.053 0.000 1.413 195 I CB -0.294 37.708 38.000 0.004 0.000 1.073 195 I HN 0.369 nan 8.210 nan 0.000 0.424 196 R N 0.870 121.384 120.500 0.023 0.000 2.073 196 R HA -0.178 4.163 4.340 0.002 0.000 0.234 196 R C 1.432 177.763 176.300 0.052 0.000 1.134 196 R CA 1.989 58.117 56.100 0.047 0.000 0.952 196 R CB -0.039 30.276 30.300 0.024 0.000 0.850 196 R HN 0.282 nan 8.270 nan 0.000 0.433 197 D N -0.068 120.352 120.400 0.033 0.000 2.355 197 D HA 0.089 4.730 4.640 0.002 0.000 0.206 197 D C 0.225 176.564 176.300 0.064 0.000 1.010 197 D CA 0.249 54.274 54.000 0.041 0.000 0.875 197 D CB 0.321 41.135 40.800 0.022 0.000 0.966 197 D HN 0.162 nan 8.370 nan 0.000 0.512 198 L N 3.263 124.535 121.223 0.082 0.000 2.349 198 L HA 0.241 4.582 4.340 0.002 0.000 0.275 198 L C -2.023 174.961 176.870 0.190 0.000 1.115 198 L CA -1.650 53.267 54.840 0.129 0.000 0.820 198 L CB 0.687 42.817 42.059 0.118 0.000 1.135 198 L HN -0.191 nan 8.230 nan 0.000 0.445 199 P HA 0.103 nan 4.420 nan 0.000 0.271 199 P C -2.227 175.072 177.300 -0.001 0.000 1.218 199 P CA -1.544 61.596 63.100 0.068 0.000 0.780 199 P CB 0.272 32.008 31.700 0.058 0.000 0.901 200 P HA -0.143 nan 4.420 nan 0.000 0.223 200 P C 0.954 178.109 177.300 -0.241 0.000 1.144 200 P CA 1.332 64.028 63.100 -0.672 0.000 0.783 200 P CB 0.065 31.509 31.700 -0.426 0.000 0.771 201 E N -0.547 119.624 120.200 -0.048 0.000 2.338 201 E HA -0.031 4.320 4.350 0.002 0.000 0.197 201 E C 0.517 177.179 176.600 0.103 0.000 1.007 201 E CA 0.285 56.712 56.400 0.043 0.000 0.849 201 E CB -0.456 29.279 29.700 0.059 0.000 0.774 201 E HN 0.091 nan 8.360 nan 0.000 0.506 202 V N 2.219 122.226 119.914 0.156 0.000 2.508 202 V HA 0.023 4.144 4.120 0.002 0.000 0.281 202 V C 0.394 176.637 176.094 0.249 0.000 1.041 202 V CA -0.046 62.368 62.300 0.189 0.000 1.016 202 V CB 1.131 33.063 31.823 0.182 0.000 0.984 202 V HN 0.086 nan 8.190 nan 0.000 0.478 203 T N 7.370 122.012 114.554 0.146 0.000 2.851 203 T HA 0.440 4.791 4.350 0.002 0.000 0.298 203 T C -0.081 174.671 174.700 0.086 0.000 0.977 203 T CA -0.135 62.044 62.100 0.131 0.000 1.126 203 T CB 0.282 69.200 68.868 0.083 0.000 0.916 203 T HN 0.362 nan 8.240 nan 0.000 0.529 204 L N 2.805 124.088 121.223 0.099 0.000 2.282 204 L HA 0.576 4.917 4.340 0.002 0.000 0.288 204 L C 0.955 177.906 176.870 0.135 0.000 1.033 204 L CA -0.911 53.960 54.840 0.052 0.000 0.807 204 L CB 1.248 43.332 42.059 0.042 0.000 1.209 204 L HN 0.717 nan 8.230 nan 0.000 0.423 205 G N 2.409 111.221 108.800 0.021 0.000 2.322 205 G HA2 0.545 4.506 3.960 0.002 0.000 0.309 205 G HA3 0.545 4.506 3.960 0.002 0.000 0.309 205 G C -1.088 173.814 174.900 0.002 0.000 1.121 205 G CA -0.231 44.891 45.100 0.036 0.000 0.886 205 G HN 0.254 nan 8.290 nan 0.000 0.447 206 F N 1.919 121.783 119.950 -0.144 0.000 2.404 206 F HA 0.522 5.050 4.527 0.002 0.000 0.354 206 F C 0.890 176.592 175.800 -0.163 0.000 1.122 206 F CA -0.956 56.958 58.000 -0.143 0.000 1.080 206 F CB 1.895 40.825 39.000 -0.117 0.000 1.131 206 F HN 0.609 nan 8.300 nan 0.000 0.471 207 A N 2.905 125.671 122.820 -0.091 0.000 2.491 207 A HA 0.457 4.778 4.320 0.002 0.000 0.261 207 A C 1.329 178.880 177.584 -0.056 0.000 1.101 207 A CA 0.309 52.269 52.037 -0.128 0.000 0.772 207 A CB -0.021 18.849 19.000 -0.217 0.000 1.043 207 A HN 1.039 nan 8.150 nan 0.000 0.501 208 A N 2.696 125.479 122.820 -0.062 0.000 1.948 208 A HA -0.127 4.194 4.320 0.002 0.000 0.220 208 A C 2.144 179.711 177.584 -0.029 0.000 1.177 208 A CA 2.274 54.285 52.037 -0.043 0.000 0.636 208 A CB -0.720 18.252 19.000 -0.047 0.000 0.815 208 A HN 1.723 nan 8.150 nan 0.000 0.449 209 S N -0.724 114.948 115.700 -0.045 0.000 2.710 209 S HA 0.417 4.888 4.470 0.002 0.000 0.224 209 S C 0.883 175.463 174.600 -0.034 0.000 0.948 209 S CA 0.094 58.275 58.200 -0.033 0.000 0.949 209 S CB -0.588 62.592 63.200 -0.033 0.000 0.778 209 S HN 0.695 nan 8.310 nan 0.000 0.498 210 G N 1.236 110.018 108.800 -0.030 0.000 2.547 210 G HA2 0.489 4.450 3.960 0.002 0.000 0.291 210 G HA3 0.489 4.450 3.960 0.002 0.000 0.291 210 G C -0.471 174.450 174.900 0.034 0.000 1.211 210 G CA -0.766 44.322 45.100 -0.020 0.000 0.950 210 G HN 0.367 nan 8.290 nan 0.000 0.504 211 N N -0.998 117.740 118.700 0.063 0.000 2.362 211 N HA 0.348 5.089 4.740 0.002 0.000 0.299 211 N C 0.061 175.675 175.510 0.173 0.000 1.170 211 N CA -0.427 52.678 53.050 0.092 0.000 0.825 211 N CB 1.759 40.288 38.487 0.070 0.000 1.299 211 N HN 0.461 nan 8.380 nan 0.000 0.502 212 S N -0.006 115.753 115.700 0.099 0.000 3.581 212 S HA -0.144 4.327 4.470 0.002 0.000 0.354 212 S C 1.413 176.058 174.600 0.074 0.000 1.059 212 S CA 0.177 58.386 58.200 0.016 0.000 1.060 212 S CB -1.620 61.532 63.200 -0.081 0.000 0.908 212 S HN 0.514 nan 8.310 nan 0.000 0.475 213 L N 0.346 121.672 121.223 0.171 0.000 2.046 213 L HA -0.218 4.123 4.340 0.002 0.000 0.208 213 L C 2.738 179.728 176.870 0.199 0.000 1.077 213 L CA 2.201 57.222 54.840 0.302 0.000 0.747 213 L CB -0.455 41.742 42.059 0.230 0.000 0.896 213 L HN 0.532 nan 8.230 nan 0.000 0.432 214 Q N 0.159 119.986 119.800 0.045 0.000 2.061 214 Q HA -0.268 4.073 4.340 0.002 0.000 0.204 214 Q C 2.494 178.463 176.000 -0.051 0.000 0.984 214 Q CA 1.585 57.377 55.803 -0.019 0.000 0.846 214 Q CB -0.077 28.636 28.738 -0.042 0.000 0.902 214 Q HN 0.272 nan 8.270 nan 0.000 0.421 215 R N -0.090 120.314 120.500 -0.159 0.000 2.073 215 R HA -0.174 4.167 4.340 0.002 0.000 0.234 215 R C 1.779 177.934 176.300 -0.242 0.000 1.134 215 R CA 2.006 57.913 56.100 -0.321 0.000 0.952 215 R CB -0.671 29.261 30.300 -0.614 0.000 0.850 215 R HN 0.455 nan 8.270 nan 0.000 0.433 216 W N 0.365 121.748 121.300 0.138 0.000 2.402 216 W HA -0.061 4.600 4.660 0.002 0.000 0.286 216 W C 2.458 179.182 176.519 0.341 0.000 1.221 216 W CA 0.211 57.682 57.345 0.211 0.000 1.257 216 W CB -0.283 29.266 29.460 0.148 0.000 1.120 216 W HN 0.091 nan 8.180 nan 0.000 0.551 217 M N 0.822 120.667 119.600 0.408 0.000 2.080 217 M HA -0.289 4.192 4.480 0.002 0.000 0.260 217 M C 1.944 178.277 176.300 0.055 0.000 1.068 217 M CA 1.994 57.295 55.300 0.000 0.000 1.109 217 M CB -0.503 31.954 32.600 -0.238 0.000 1.342 217 M HN 0.130 nan 8.290 nan 0.000 0.405 218 Q N 0.108 119.935 119.800 0.045 0.000 2.084 218 Q HA -0.210 4.131 4.340 0.002 0.000 0.202 218 Q C 1.594 177.644 176.000 0.084 0.000 0.978 218 Q CA 1.893 57.715 55.803 0.032 0.000 0.844 218 Q CB -0.165 28.567 28.738 -0.010 0.000 0.898 218 Q HN 0.547 nan 8.270 nan 0.000 0.426 219 D N 0.319 120.799 120.400 0.134 0.000 2.097 219 D HA -0.143 4.498 4.640 0.002 0.000 0.195 219 D C 1.751 178.188 176.300 0.230 0.000 0.989 219 D CA 1.459 55.570 54.000 0.185 0.000 0.827 219 D CB -0.274 40.692 40.800 0.277 0.000 0.966 219 D HN 0.277 nan 8.370 nan 0.000 0.456 220 A N 0.933 123.919 122.820 0.277 0.000 1.898 220 A HA -0.150 4.171 4.320 0.002 0.000 0.216 220 A C 2.129 179.892 177.584 0.299 0.000 1.181 220 A CA 1.133 53.365 52.037 0.325 0.000 0.620 220 A CB -0.224 18.955 19.000 0.299 0.000 0.819 220 A HN 0.011 nan 8.150 nan 0.000 0.442 221 R N -0.528 120.077 120.500 0.174 0.000 2.115 221 R HA -0.058 4.283 4.340 0.002 0.000 0.230 221 R C 2.235 178.598 176.300 0.104 0.000 1.111 221 R CA 1.363 57.534 56.100 0.118 0.000 0.976 221 R CB -0.712 29.620 30.300 0.052 0.000 0.870 221 R HN 0.692 nan 8.270 nan 0.000 0.445 222 R N 1.412 121.975 120.500 0.104 0.000 2.081 222 R HA -0.100 4.241 4.340 0.002 0.000 0.235 222 R C 1.568 177.915 176.300 0.079 0.000 1.131 222 R CA 1.525 57.673 56.100 0.081 0.000 0.960 222 R CB 0.067 30.414 30.300 0.078 0.000 0.856 222 R HN 0.270 nan 8.270 nan 0.000 0.436 223 E N -1.396 118.871 120.200 0.113 0.000 2.358 223 E HA 0.020 4.371 4.350 0.002 0.000 0.195 223 E C 0.746 177.337 176.600 -0.014 0.000 1.010 223 E CA 0.652 57.094 56.400 0.070 0.000 0.856 223 E CB 0.445 30.225 29.700 0.134 0.000 0.795 223 E HN 0.678 nan 8.360 nan 0.000 0.504 224 G N 1.580 110.398 108.800 0.029 0.000 2.148 224 G HA2 -0.179 3.782 3.960 0.002 0.000 0.203 224 G HA3 -0.179 3.782 3.960 0.002 0.000 0.203 224 G C -0.043 174.855 174.900 -0.003 0.000 0.993 224 G CA -0.423 44.679 45.100 0.003 0.000 0.661 224 G HN 0.289 nan 8.290 nan 0.000 0.518 225 H N 0.841 119.964 119.070 0.089 0.000 2.815 225 H HA 0.271 4.828 4.556 0.002 0.000 0.350 225 H C 0.628 176.014 175.328 0.096 0.000 1.080 225 H CA 0.558 56.663 56.048 0.096 0.000 1.433 225 H CB 1.071 30.902 29.762 0.117 0.000 1.432 225 H HN 0.538 nan 8.280 nan 0.000 0.592 226 E N 1.913 122.246 120.200 0.221 0.000 2.366 226 E HA 0.262 4.613 4.350 0.002 0.000 0.266 226 E C -0.747 175.957 176.600 0.172 0.000 1.051 226 E CA -0.523 55.981 56.400 0.172 0.000 0.884 226 E CB 0.633 30.417 29.700 0.140 0.000 1.006 226 E HN 0.339 nan 8.360 nan 0.000 0.417 227 I N 3.810 124.458 120.570 0.130 0.000 2.608 227 I HA 0.314 4.485 4.170 0.002 0.000 0.295 227 I C -0.883 175.301 176.117 0.111 0.000 1.049 227 I CA -0.352 61.010 61.300 0.103 0.000 1.063 227 I CB 1.622 39.590 38.000 -0.054 0.000 1.248 227 I HN 0.432 nan 8.210 nan 0.000 0.424 228 L N 5.526 126.807 121.223 0.097 0.000 2.354 228 L HA 0.555 4.896 4.340 0.002 0.000 0.269 228 L C -0.962 175.875 176.870 -0.056 0.000 1.005 228 L CA -1.032 53.836 54.840 0.047 0.000 0.819 228 L CB 1.975 44.047 42.059 0.023 0.000 1.311 228 L HN 0.347 nan 8.230 nan 0.000 0.423 229 L N 2.450 123.537 121.223 -0.228 0.000 2.290 229 L HA 0.299 4.640 4.340 0.002 0.000 0.284 229 L C -0.156 176.625 176.870 -0.149 0.000 1.078 229 L CA 0.428 55.077 54.840 -0.319 0.000 0.815 229 L CB 1.114 42.764 42.059 -0.682 0.000 1.162 229 L HN 0.590 nan 8.230 nan 0.000 0.435 230 Q N 5.001 124.744 119.800 -0.096 0.000 2.331 230 Q HA 0.430 4.771 4.340 0.002 0.000 0.257 230 Q C -1.259 174.708 176.000 -0.055 0.000 0.957 230 Q CA -0.605 55.157 55.803 -0.069 0.000 0.923 230 Q CB 0.939 29.631 28.738 -0.077 0.000 1.212 230 Q HN 0.570 nan 8.270 nan 0.000 0.443 231 I N 7.191 127.745 120.570 -0.027 0.000 2.362 231 I HA 0.358 4.529 4.170 0.002 0.000 0.289 231 I C -2.241 173.884 176.117 0.013 0.000 0.994 231 I CA -2.725 58.562 61.300 -0.022 0.000 1.158 231 I CB 1.182 39.165 38.000 -0.028 0.000 1.315 231 I HN 0.514 nan 8.210 nan 0.000 0.451 232 P HA 0.335 nan 4.420 nan 0.000 0.276 232 P C -0.938 176.291 177.300 -0.118 0.000 1.235 232 P CA -0.126 63.025 63.100 0.086 0.000 0.772 232 P CB 1.065 32.860 31.700 0.158 0.000 0.871 233 L N 1.414 122.524 121.223 -0.187 0.000 2.341 233 L HA 0.432 4.773 4.340 0.002 0.000 0.267 233 L C 0.846 177.572 176.870 -0.240 0.000 1.009 233 L CA -1.147 53.463 54.840 -0.383 0.000 0.819 233 L CB 1.910 43.700 42.059 -0.449 0.000 1.323 233 L HN 0.347 nan 8.230 nan 0.000 0.425 234 E N 3.922 123.992 120.200 -0.216 0.000 2.415 234 E HA 0.099 4.450 4.350 0.002 0.000 0.260 234 E C -2.304 174.199 176.600 -0.163 0.000 1.016 234 E CA -1.346 54.920 56.400 -0.223 0.000 0.924 234 E CB 0.773 30.314 29.700 -0.265 0.000 0.961 234 E HN 0.193 nan 8.360 nan 0.000 0.459 235 P HA 0.124 nan 4.420 nan 0.000 0.278 235 P C -0.649 176.610 177.300 -0.068 0.000 1.266 235 P CA -0.422 62.634 63.100 -0.074 0.000 0.807 235 P CB 0.501 32.204 31.700 0.005 0.000 1.094 236 F N -0.459 119.520 119.950 0.049 0.000 2.506 236 F HA 0.358 4.886 4.527 0.002 0.000 0.351 236 F C 1.948 177.793 175.800 0.076 0.000 1.136 236 F CA 1.755 59.790 58.000 0.058 0.000 1.298 236 F CB -0.635 38.386 39.000 0.035 0.000 1.145 236 F HN 0.677 nan 8.300 nan 0.000 0.593 237 G N 2.039 111.013 108.800 0.289 0.000 2.198 237 G HA2 -0.336 3.625 3.960 0.002 0.000 0.257 237 G HA3 -0.336 3.625 3.960 0.002 0.000 0.257 237 G C -0.550 174.448 174.900 0.164 0.000 1.042 237 G CA -0.279 44.932 45.100 0.185 0.000 0.791 237 G HN 0.760 nan 8.290 nan 0.000 0.502 238 Y N 1.403 121.734 120.300 0.052 0.000 2.316 238 Y HA 0.592 5.143 4.550 0.002 0.000 0.331 238 Y C -1.449 174.468 175.900 0.029 0.000 1.083 238 Y CA -1.715 56.403 58.100 0.029 0.000 1.206 238 Y CB 1.836 40.302 38.460 0.010 0.000 1.195 238 Y HN 0.048 nan 8.280 nan 0.000 0.497 239 P HA 0.279 nan 4.420 nan 0.000 0.323 239 P C 0.634 177.604 177.300 -0.550 0.000 1.588 239 P CA 0.171 62.481 63.100 -1.317 0.000 1.400 239 P CB 1.032 32.036 31.700 -1.160 0.000 1.638 240 G N 1.249 109.904 108.800 -0.242 0.000 2.408 240 G HA2 -0.077 3.884 3.960 0.002 0.000 0.215 240 G HA3 -0.077 3.884 3.960 0.002 0.000 0.215 240 G C 0.683 175.555 174.900 -0.048 0.000 1.156 240 G CA 0.853 45.887 45.100 -0.109 0.000 0.793 240 G HN 0.433 nan 8.290 nan 0.000 0.535 241 T N -0.789 113.772 114.554 0.012 0.000 2.794 241 T HA 0.456 4.808 4.350 0.002 0.000 0.304 241 T C -0.669 174.113 174.700 0.136 0.000 0.973 241 T CA -0.874 61.268 62.100 0.069 0.000 0.972 241 T CB 1.200 70.122 68.868 0.090 0.000 0.952 241 T HN 0.008 nan 8.240 nan 0.000 0.509 242 N N 4.246 122.996 118.700 0.084 0.000 2.483 242 N HA 0.445 5.186 4.740 0.002 0.000 0.267 242 N C -1.840 173.769 175.510 0.165 0.000 0.998 242 N CA -2.259 50.887 53.050 0.159 0.000 0.918 242 N CB 1.873 40.351 38.487 -0.016 0.000 1.215 242 N HN 0.308 nan 8.380 nan 0.000 0.500 243 P HA 0.253 nan 4.420 nan 0.000 0.229 243 P C 0.157 177.541 177.300 0.139 0.000 1.160 243 P CA 0.388 63.610 63.100 0.204 0.000 0.777 243 P CB 0.121 31.979 31.700 0.263 0.000 0.814 244 G N -0.911 107.972 108.800 0.138 0.000 2.315 244 G HA2 -0.053 3.908 3.960 0.002 0.000 0.296 244 G HA3 -0.053 3.908 3.960 0.002 0.000 0.296 244 G C -2.579 172.377 174.900 0.094 0.000 1.289 244 G CA -0.430 44.727 45.100 0.095 0.000 0.996 244 G HN -0.272 nan 8.290 nan 0.000 0.487 245 P HA 0.116 nan 4.420 nan 0.000 0.223 245 P C 0.903 178.224 177.300 0.034 0.000 1.151 245 P CA 1.281 64.412 63.100 0.052 0.000 0.787 245 P CB 0.132 31.854 31.700 0.036 0.000 0.788 246 D N -1.437 118.977 120.400 0.023 0.000 2.347 246 D HA -0.016 4.625 4.640 0.002 0.000 0.215 246 D C 0.253 176.540 176.300 -0.022 0.000 0.976 246 D CA 0.748 54.749 54.000 0.001 0.000 0.884 246 D CB -0.575 40.223 40.800 -0.002 0.000 0.915 246 D HN 0.146 nan 8.370 nan 0.000 0.526 247 T N 2.034 116.581 114.554 -0.011 0.000 2.867 247 T HA 0.079 4.430 4.350 0.002 0.000 0.297 247 T C 0.446 175.069 174.700 -0.129 0.000 0.989 247 T CA -0.499 61.560 62.100 -0.068 0.000 1.159 247 T CB 0.761 69.605 68.868 -0.039 0.000 0.928 247 T HN -0.154 nan 8.240 nan 0.000 0.538 248 L N 4.329 125.413 121.223 -0.231 0.000 2.367 248 L HA 0.326 4.667 4.340 0.002 0.000 0.275 248 L C 0.157 176.928 176.870 -0.166 0.000 1.129 248 L CA 0.356 55.046 54.840 -0.250 0.000 0.839 248 L CB 0.176 41.916 42.059 -0.532 0.000 1.133 248 L HN 0.504 nan 8.230 nan 0.000 0.453 249 L N 3.130 124.373 121.223 0.034 0.000 2.307 249 L HA 0.472 4.814 4.340 0.002 0.000 0.284 249 L C 1.277 178.250 176.870 0.173 0.000 1.023 249 L CA -0.610 54.242 54.840 0.019 0.000 0.810 249 L CB 1.543 43.541 42.059 -0.102 0.000 1.231 249 L HN 0.772 nan 8.230 nan 0.000 0.423 250 A N 2.760 125.634 122.820 0.090 0.000 1.978 250 A HA -0.098 4.223 4.320 0.002 0.000 0.220 250 A C 1.842 179.351 177.584 -0.125 0.000 1.170 250 A CA 1.946 53.889 52.037 -0.156 0.000 0.636 250 A CB -0.555 18.318 19.000 -0.213 0.000 0.810 250 A HN 0.962 nan 8.150 nan 0.000 0.448 251 G N -1.323 107.441 108.800 -0.060 0.000 3.042 251 G HA2 0.229 4.190 3.960 0.002 0.000 0.212 251 G HA3 0.229 4.190 3.960 0.002 0.000 0.212 251 G C -0.183 174.706 174.900 -0.019 0.000 1.166 251 G CA 0.080 45.157 45.100 -0.039 0.000 0.767 251 G HN 0.349 nan 8.290 nan 0.000 0.546 252 D N 1.104 121.501 120.400 -0.006 0.000 2.304 252 D HA 0.371 5.013 4.640 0.002 0.000 0.247 252 D C -2.126 174.173 176.300 -0.003 0.000 1.089 252 D CA -1.412 52.591 54.000 0.006 0.000 0.910 252 D CB 1.260 42.072 40.800 0.020 0.000 1.199 252 D HN -0.033 nan 8.370 nan 0.000 0.426 253 P HA 0.051 nan 4.420 nan 0.000 0.266 253 P C 0.116 177.411 177.300 -0.008 0.000 1.195 253 P CA -0.122 62.972 63.100 -0.010 0.000 0.768 253 P CB 0.660 32.356 31.700 -0.006 0.000 0.838 254 A N 4.825 127.636 122.820 -0.016 0.000 1.927 254 A HA -0.299 4.023 4.320 0.002 0.000 0.220 254 A C 1.926 179.496 177.584 -0.023 0.000 1.185 254 A CA 2.430 54.458 52.037 -0.016 0.000 0.639 254 A CB -1.106 17.879 19.000 -0.024 0.000 0.820 254 A HN 0.728 nan 8.150 nan 0.000 0.451 255 K N -0.608 119.778 120.400 -0.023 0.000 2.147 255 K HA -0.040 4.282 4.320 0.002 0.000 0.205 255 K C 1.547 178.127 176.600 -0.035 0.000 1.049 255 K CA 1.575 57.844 56.287 -0.030 0.000 0.936 255 K CB -0.600 31.891 32.500 -0.015 0.000 0.722 255 K HN 0.213 nan 8.250 nan 0.000 0.446 256 V N 2.392 122.295 119.914 -0.018 0.000 2.307 256 V HA -0.229 3.892 4.120 0.002 0.000 0.245 256 V C 1.925 178.006 176.094 -0.022 0.000 1.045 256 V CA 1.927 64.219 62.300 -0.013 0.000 1.024 256 V CB -0.733 31.090 31.823 0.001 0.000 0.651 256 V HN 0.432 nan 8.190 nan 0.000 0.449 257 N N 0.275 118.968 118.700 -0.012 0.000 2.120 257 N HA -0.089 4.652 4.740 0.002 0.000 0.188 257 N C 1.756 177.225 175.510 -0.069 0.000 1.024 257 N CA 1.311 54.355 53.050 -0.010 0.000 0.852 257 N CB -0.279 38.251 38.487 0.071 0.000 1.003 257 N HN 0.307 nan 8.380 nan 0.000 0.424 258 I N 1.693 122.195 120.570 -0.113 0.000 2.286 258 I HA -0.198 3.973 4.170 0.002 0.000 0.248 258 I C 1.348 177.237 176.117 -0.380 0.000 1.115 258 I CA 1.268 62.402 61.300 -0.277 0.000 1.392 258 I CB -0.953 36.889 38.000 -0.263 0.000 1.065 258 I HN 0.051 nan 8.210 nan 0.000 0.418 259 D N 0.611 120.904 120.400 -0.177 0.000 2.144 259 D HA -0.137 4.504 4.640 0.002 0.000 0.199 259 D C 2.368 178.651 176.300 -0.029 0.000 0.984 259 D CA 0.953 54.909 54.000 -0.073 0.000 0.834 259 D CB -0.137 40.653 40.800 -0.017 0.000 0.955 259 D HN 0.335 nan 8.370 nan 0.000 0.465 260 R N -0.064 120.411 120.500 -0.042 0.000 2.075 260 R HA -0.062 4.279 4.340 0.002 0.000 0.232 260 R C 2.275 178.566 176.300 -0.014 0.000 1.126 260 R CA 0.403 56.490 56.100 -0.021 0.000 0.963 260 R CB -0.456 29.824 30.300 -0.033 0.000 0.858 260 R HN 0.116 nan 8.270 nan 0.000 0.435 261 L N 0.653 121.847 121.223 -0.048 0.000 2.013 261 L HA -0.237 4.105 4.340 0.002 0.000 0.212 261 L C 1.927 178.866 176.870 0.114 0.000 1.073 261 L CA 1.945 56.781 54.840 -0.006 0.000 0.753 261 L CB -0.568 41.461 42.059 -0.049 0.000 0.890 261 L HN 0.249 nan 8.230 nan 0.000 0.432 262 H N -1.227 117.857 119.070 0.024 0.000 2.353 262 H HA -0.113 4.444 4.556 0.002 0.000 0.300 262 H C 2.351 177.695 175.328 0.026 0.000 1.090 262 H CA 1.156 57.223 56.048 0.031 0.000 1.327 262 H CB 0.042 29.821 29.762 0.028 0.000 1.383 262 H HN 0.310 nan 8.280 nan 0.000 0.508 263 R N 0.306 120.890 120.500 0.140 0.000 2.096 263 R HA -0.094 4.247 4.340 0.002 0.000 0.235 263 R C 2.545 178.877 176.300 0.053 0.000 1.127 263 R CA 1.384 57.530 56.100 0.077 0.000 0.968 263 R CB -0.038 30.292 30.300 0.050 0.000 0.861 263 R HN 0.172 nan 8.270 nan 0.000 0.440 264 S N 0.633 116.359 115.700 0.043 0.000 2.387 264 S HA -0.071 4.400 4.470 0.002 0.000 0.226 264 S C 1.858 176.460 174.600 0.005 0.000 1.026 264 S CA 1.022 59.227 58.200 0.009 0.000 0.972 264 S CB -0.024 63.169 63.200 -0.011 0.000 0.814 264 S HN 0.242 nan 8.310 nan 0.000 0.477 265 M N 0.957 120.596 119.600 0.065 0.000 2.213 265 M HA -0.088 4.393 4.480 0.002 0.000 0.263 265 M C 2.052 178.438 176.300 0.143 0.000 1.062 265 M CA 1.285 56.663 55.300 0.130 0.000 1.105 265 M CB -0.325 32.394 32.600 0.198 0.000 1.385 265 M HN 0.367 nan 8.290 nan 0.000 0.417 266 A N -0.628 122.242 122.820 0.083 0.000 2.238 266 A HA -0.011 4.310 4.320 0.002 0.000 0.208 266 A C 1.886 179.494 177.584 0.040 0.000 1.177 266 A CA 0.602 52.674 52.037 0.058 0.000 0.804 266 A CB -0.308 18.714 19.000 0.037 0.000 0.823 266 A HN 0.364 nan 8.150 nan 0.000 0.482 267 K N -0.260 120.156 120.400 0.028 0.000 2.167 267 K HA 0.104 4.426 4.320 0.002 0.000 0.203 267 K C 0.576 177.178 176.600 0.002 0.000 1.052 267 K CA 1.081 57.374 56.287 0.010 0.000 0.956 267 K CB -0.162 32.338 32.500 0.000 0.000 0.735 267 K HN 0.777 nan 8.250 nan 0.000 0.451 268 I N -3.902 116.671 120.570 0.005 0.000 3.239 268 I HA 0.413 4.584 4.170 0.002 0.000 0.314 268 I C -0.240 175.947 176.117 0.116 0.000 1.126 268 I CA -1.011 60.284 61.300 -0.008 0.000 0.973 268 I CB 2.220 40.134 38.000 -0.143 0.000 1.252 268 I HN -0.325 nan 8.210 nan 0.000 0.463 269 T N 0.163 114.722 114.554 0.009 0.000 2.773 269 T HA 0.440 4.791 4.350 0.002 0.000 0.278 269 T C -0.287 174.235 174.700 -0.296 0.000 1.011 269 T CA -0.287 61.745 62.100 -0.115 0.000 1.014 269 T CB 0.821 69.593 68.868 -0.160 0.000 1.293 269 T HN 0.897 nan 8.240 nan 0.000 0.554 270 N N -0.079 118.130 118.700 -0.819 0.000 2.776 270 N HA -0.141 4.600 4.740 0.002 0.000 0.249 270 N C -1.203 173.878 175.510 -0.715 0.000 1.111 270 N CA 1.455 53.705 53.050 -1.335 0.000 0.711 270 N CB -2.237 35.845 38.487 -0.675 0.000 1.065 270 N HN 0.657 nan 8.380 nan 0.000 0.556 271 Y N -3.504 116.512 120.300 -0.473 0.000 2.446 271 Y HA 0.680 5.231 4.550 0.002 0.000 0.338 271 Y C 1.636 177.557 175.900 0.035 0.000 1.055 271 Y CA -0.495 57.505 58.100 -0.167 0.000 1.101 271 Y CB 0.850 39.220 38.460 -0.151 0.000 1.221 271 Y HN 0.042 nan 8.280 nan 0.000 0.460 272 T N -1.246 113.437 114.554 0.215 0.000 3.067 272 T HA 0.536 4.887 4.350 0.002 0.000 0.257 272 T C 0.649 175.457 174.700 0.179 0.000 1.105 272 T CA 0.395 62.603 62.100 0.181 0.000 1.104 272 T CB -0.295 68.662 68.868 0.149 0.000 0.925 272 T HN 1.173 nan 8.240 nan 0.000 0.498 273 G N 0.319 109.276 108.800 0.262 0.000 2.495 273 G HA2 0.491 4.452 3.960 0.002 0.000 0.294 273 G HA3 0.491 4.452 3.960 0.002 0.000 0.294 273 G C -1.668 173.343 174.900 0.185 0.000 1.397 273 G CA -0.235 44.991 45.100 0.210 0.000 0.790 273 G HN 0.759 nan 8.290 nan 0.000 0.486 274 V N -0.996 118.983 119.914 0.108 0.000 2.815 274 V HA 0.941 5.062 4.120 0.002 0.000 0.314 274 V C -0.085 175.900 176.094 -0.181 0.000 1.064 274 V CA -0.774 61.531 62.300 0.008 0.000 0.952 274 V CB 1.544 33.419 31.823 0.086 0.000 1.020 274 V HN 1.266 nan 8.190 nan 0.000 0.439 275 M N 3.712 123.188 119.600 -0.207 0.000 2.591 275 M HA 0.637 5.119 4.480 0.002 0.000 0.306 275 M C -0.844 175.331 176.300 -0.208 0.000 1.190 275 M CA -0.803 54.293 55.300 -0.340 0.000 0.889 275 M CB 2.131 34.603 32.600 -0.213 0.000 1.728 275 M HN 0.805 nan 8.290 nan 0.000 0.458 276 N N 1.348 119.915 118.700 -0.223 0.000 2.513 276 N HA 0.189 4.930 4.740 0.002 0.000 0.274 276 N C -1.922 173.610 175.510 0.037 0.000 1.189 276 N CA -0.201 52.828 53.050 -0.036 0.000 0.975 276 N CB 1.173 39.680 38.487 0.034 0.000 1.157 276 N HN 0.850 nan 8.380 nan 0.000 0.465 277 Y N 2.583 122.839 120.300 -0.072 0.000 2.328 277 Y HA 0.403 4.954 4.550 0.002 0.000 0.336 277 Y C 0.769 176.647 175.900 -0.036 0.000 0.960 277 Y CA -0.640 57.426 58.100 -0.056 0.000 1.134 277 Y CB 0.206 38.627 38.460 -0.064 0.000 1.166 277 Y HN 0.754 nan 8.280 nan 0.000 0.464 278 L N 3.767 124.658 121.223 -0.554 0.000 6.963 278 L HA -0.332 4.009 4.340 0.002 0.000 0.053 278 L C 1.146 177.917 176.870 -0.165 0.000 1.740 278 L CA 1.351 55.942 54.840 -0.416 0.000 1.613 278 L CB -1.622 40.100 42.059 -0.561 0.000 2.780 278 L HN 1.146 nan 8.230 nan 0.000 1.092 279 G N -1.388 107.333 108.800 -0.132 0.000 2.134 279 G HA2 -0.034 3.928 3.960 0.002 0.000 0.209 279 G HA3 -0.034 3.928 3.960 0.002 0.000 0.209 279 G C 0.641 175.536 174.900 -0.009 0.000 0.993 279 G CA 0.882 45.953 45.100 -0.049 0.000 0.669 279 G HN 1.492 nan 8.290 nan 0.000 0.519 280 G N 0.630 109.415 108.800 -0.025 0.000 2.513 280 G HA2 -0.252 3.709 3.960 0.002 0.000 0.219 280 G HA3 -0.252 3.709 3.960 0.002 0.000 0.219 280 G C 1.607 176.322 174.900 -0.308 0.000 1.160 280 G CA 1.977 47.102 45.100 0.042 0.000 0.767 280 G HN 0.818 nan 8.290 nan 0.000 0.571 281 R N -0.284 119.712 120.500 -0.840 0.000 2.070 281 R HA 0.013 4.354 4.340 0.002 0.000 0.232 281 R C 2.284 178.393 176.300 -0.318 0.000 1.138 281 R CA 1.589 57.119 56.100 -0.951 0.000 0.936 281 R CB -0.971 28.834 30.300 -0.825 0.000 0.839 281 R HN 0.317 nan 8.270 nan 0.000 0.429 282 F N 0.604 120.380 119.950 -0.290 0.000 2.095 282 F HA -0.150 4.378 4.527 0.002 0.000 0.298 282 F C 1.732 177.470 175.800 -0.103 0.000 1.104 282 F CA 1.654 59.551 58.000 -0.173 0.000 1.232 282 F CB -0.109 38.804 39.000 -0.145 0.000 0.987 282 F HN 0.035 nan 8.300 nan 0.000 0.475 283 L N -0.550 120.779 121.223 0.176 0.000 2.275 283 L HA -0.126 4.215 4.340 0.002 0.000 0.215 283 L C 2.204 179.107 176.870 0.055 0.000 1.119 283 L CA 0.859 55.791 54.840 0.153 0.000 0.790 283 L CB -0.760 41.415 42.059 0.192 0.000 0.919 283 L HN 0.197 nan 8.230 nan 0.000 0.443 284 A N -0.902 121.924 122.820 0.011 0.000 2.337 284 A HA 0.075 4.396 4.320 0.002 0.000 0.227 284 A C 0.516 178.067 177.584 -0.055 0.000 1.259 284 A CA 0.006 52.051 52.037 0.012 0.000 0.870 284 A CB -0.140 18.905 19.000 0.075 0.000 0.927 284 A HN 0.221 nan 8.150 nan 0.000 0.497 285 E N -0.321 119.789 120.200 -0.150 0.000 2.149 285 E HA 0.345 4.697 4.350 0.002 0.000 0.255 285 E C 0.817 177.277 176.600 -0.234 0.000 0.888 285 E CA -0.403 55.871 56.400 -0.210 0.000 0.742 285 E CB 1.073 30.581 29.700 -0.320 0.000 1.164 285 E HN 0.338 nan 8.360 nan 0.000 0.422 286 Q N 2.396 122.108 119.800 -0.146 0.000 2.077 286 Q HA -0.249 4.092 4.340 0.002 0.000 0.206 286 Q C 1.549 177.458 176.000 -0.152 0.000 0.989 286 Q CA 2.721 58.450 55.803 -0.123 0.000 0.853 286 Q CB -0.102 28.590 28.738 -0.077 0.000 0.907 286 Q HN 0.566 nan 8.270 nan 0.000 0.418 287 S N -0.828 114.778 115.700 -0.157 0.000 2.423 287 S HA 0.010 4.481 4.470 0.002 0.000 0.231 287 S C 1.997 176.476 174.600 -0.202 0.000 1.014 287 S CA 0.731 58.843 58.200 -0.146 0.000 0.965 287 S CB -0.448 62.682 63.200 -0.116 0.000 0.785 287 S HN 0.507 nan 8.310 nan 0.000 0.495 288 A N 1.670 124.282 122.820 -0.346 0.000 1.854 288 A HA 0.252 4.573 4.320 0.002 0.000 0.214 288 A C 2.200 179.504 177.584 -0.466 0.000 1.192 288 A CA 1.319 53.014 52.037 -0.570 0.000 0.611 288 A CB -0.840 17.449 19.000 -1.185 0.000 0.832 288 A HN 0.485 nan 8.150 nan 0.000 0.442 289 L N -0.094 120.872 121.223 -0.428 0.000 2.131 289 L HA 0.013 4.354 4.340 0.002 0.000 0.206 289 L C 2.221 179.035 176.870 -0.092 0.000 1.087 289 L CA 2.252 57.009 54.840 -0.137 0.000 0.767 289 L CB -0.581 41.411 42.059 -0.112 0.000 0.917 289 L HN 0.594 nan 8.230 nan 0.000 0.441 290 E N 0.148 120.279 120.200 -0.116 0.000 2.070 290 E HA -0.207 4.144 4.350 0.002 0.000 0.197 290 E C -0.647 175.914 176.600 -0.065 0.000 1.004 290 E CA 1.799 58.145 56.400 -0.090 0.000 0.805 290 E CB -0.796 28.858 29.700 -0.077 0.000 0.744 290 E HN 0.408 nan 8.360 nan 0.000 0.451 291 P HA -0.110 nan 4.420 nan 0.000 0.218 291 P C 1.644 178.933 177.300 -0.018 0.000 1.149 291 P CA 0.907 63.989 63.100 -0.030 0.000 0.817 291 P CB 0.013 31.696 31.700 -0.027 0.000 0.785 292 V N 0.082 119.994 119.914 -0.003 0.000 2.270 292 V HA -0.202 3.919 4.120 0.002 0.000 0.245 292 V C 2.818 178.887 176.094 -0.041 0.000 1.043 292 V CA 1.844 64.147 62.300 0.006 0.000 1.014 292 V CB -1.062 30.809 31.823 0.079 0.000 0.645 292 V HN 0.018 nan 8.190 nan 0.000 0.447 293 M N -1.018 118.512 119.600 -0.117 0.000 2.213 293 M HA -0.159 4.322 4.480 0.002 0.000 0.263 293 M C 2.417 178.673 176.300 -0.075 0.000 1.062 293 M CA 1.608 56.801 55.300 -0.179 0.000 1.105 293 M CB -0.423 32.002 32.600 -0.292 0.000 1.385 293 M HN 0.221 nan 8.290 nan 0.000 0.417 294 R N 0.132 120.604 120.500 -0.047 0.000 2.081 294 R HA -0.170 4.171 4.340 0.002 0.000 0.235 294 R C 1.975 178.284 176.300 0.016 0.000 1.131 294 R CA 1.551 57.642 56.100 -0.014 0.000 0.960 294 R CB -0.491 29.802 30.300 -0.013 0.000 0.856 294 R HN 0.473 nan 8.270 nan 0.000 0.436 295 D N 0.693 121.111 120.400 0.031 0.000 2.144 295 D HA -0.112 4.529 4.640 0.002 0.000 0.200 295 D C 1.911 178.268 176.300 0.095 0.000 0.978 295 D CA 0.927 54.975 54.000 0.080 0.000 0.833 295 D CB 0.137 41.001 40.800 0.106 0.000 0.961 295 D HN 0.171 nan 8.370 nan 0.000 0.470 296 I N 0.909 121.529 120.570 0.083 0.000 2.179 296 I HA -0.164 4.007 4.170 0.002 0.000 0.242 296 I C 2.715 178.885 176.117 0.089 0.000 1.088 296 I CA 1.336 62.703 61.300 0.111 0.000 1.357 296 I CB -0.494 37.590 38.000 0.139 0.000 1.051 296 I HN 0.055 nan 8.210 nan 0.000 0.409 297 G N 1.616 110.450 108.800 0.057 0.000 2.422 297 G HA2 -0.276 3.685 3.960 0.002 0.000 0.218 297 G HA3 -0.276 3.685 3.960 0.002 0.000 0.218 297 G C 1.641 176.565 174.900 0.039 0.000 1.146 297 G CA 0.980 46.107 45.100 0.045 0.000 0.769 297 G HN 0.504 nan 8.290 nan 0.000 0.547 298 K N 0.252 120.675 120.400 0.037 0.000 2.365 298 K HA 0.066 4.387 4.320 0.002 0.000 0.199 298 K C 2.052 178.670 176.600 0.030 0.000 1.045 298 K CA 0.496 56.801 56.287 0.031 0.000 0.962 298 K CB -0.084 32.435 32.500 0.031 0.000 0.759 298 K HN 0.194 nan 8.250 nan 0.000 0.469 299 R N 0.188 120.713 120.500 0.042 0.000 2.317 299 R HA 0.086 4.427 4.340 0.002 0.000 0.208 299 R C 0.431 176.747 176.300 0.026 0.000 0.914 299 R CA 0.449 56.568 56.100 0.033 0.000 1.060 299 R CB 0.416 30.745 30.300 0.049 0.000 1.015 299 R HN 0.511 nan 8.270 nan 0.000 0.498 300 G N 1.552 110.371 108.800 0.031 0.000 2.198 300 G HA2 -0.264 3.697 3.960 0.002 0.000 0.257 300 G HA3 -0.264 3.697 3.960 0.002 0.000 0.257 300 G C -0.127 174.797 174.900 0.041 0.000 1.042 300 G CA -0.083 45.033 45.100 0.026 0.000 0.791 300 G HN 0.156 nan 8.290 nan 0.000 0.502 301 L N -0.363 120.902 121.223 0.069 0.000 2.334 301 L HA 0.789 5.130 4.340 0.002 0.000 0.272 301 L C 0.872 177.809 176.870 0.112 0.000 1.020 301 L CA -1.565 53.336 54.840 0.101 0.000 0.812 301 L CB 1.455 43.603 42.059 0.147 0.000 1.264 301 L HN 0.256 nan 8.230 nan 0.000 0.439 302 L N -0.473 120.818 121.223 0.114 0.000 2.421 302 L HA 0.563 4.904 4.340 0.002 0.000 0.263 302 L C -0.759 176.205 176.870 0.157 0.000 1.122 302 L CA 0.082 54.988 54.840 0.110 0.000 0.804 302 L CB 0.507 42.607 42.059 0.069 0.000 1.150 302 L HN 0.333 nan 8.230 nan 0.000 0.457 303 F N 3.018 122.965 119.950 -0.006 0.000 2.402 303 F HA 0.620 5.148 4.527 0.002 0.000 0.355 303 F C -0.894 174.870 175.800 -0.060 0.000 1.123 303 F CA -0.900 57.085 58.000 -0.025 0.000 1.021 303 F CB 1.574 40.548 39.000 -0.043 0.000 1.160 303 F HN 0.592 nan 8.300 nan 0.000 0.451 304 L N 6.970 127.821 121.223 -0.621 0.000 2.265 304 L HA 0.384 4.725 4.340 0.002 0.000 0.289 304 L C -0.618 175.807 176.870 -0.741 0.000 1.033 304 L CA -0.150 54.398 54.840 -0.486 0.000 0.814 304 L CB 0.579 42.485 42.059 -0.255 0.000 1.203 304 L HN 0.535 nan 8.230 nan 0.000 0.423 305 D N 3.304 123.413 120.400 -0.486 0.000 2.317 305 D HA 0.008 4.650 4.640 0.002 0.000 0.252 305 D C 0.501 176.775 176.300 -0.044 0.000 1.174 305 D CA -0.072 53.787 54.000 -0.235 0.000 0.866 305 D CB 1.315 42.033 40.800 -0.137 0.000 1.127 305 D HN 0.748 nan 8.370 nan 0.000 0.467 306 D N 2.913 123.297 120.400 -0.027 0.000 2.378 306 D HA -0.051 4.590 4.640 0.002 0.000 0.222 306 D C 1.284 177.640 176.300 0.092 0.000 0.980 306 D CA 0.840 54.853 54.000 0.021 0.000 0.907 306 D CB -0.169 40.634 40.800 0.005 0.000 0.899 306 D HN 0.684 nan 8.370 nan 0.000 0.527 307 G N 0.263 109.172 108.800 0.182 0.000 2.159 307 G HA2 -0.373 3.588 3.960 0.002 0.000 0.256 307 G HA3 -0.373 3.588 3.960 0.002 0.000 0.256 307 G C 1.108 176.069 174.900 0.102 0.000 0.977 307 G CA 1.096 46.310 45.100 0.189 0.000 0.652 307 G HN 0.712 nan 8.290 nan 0.000 0.531 308 S N -1.264 114.491 115.700 0.092 0.000 2.469 308 S HA 0.316 4.787 4.470 0.002 0.000 0.238 308 S C 1.048 175.692 174.600 0.074 0.000 0.998 308 S CA 1.485 59.723 58.200 0.063 0.000 0.957 308 S CB 0.227 63.451 63.200 0.040 0.000 0.764 308 S HN 1.615 nan 8.310 nan 0.000 0.514 309 S N -0.252 115.510 115.700 0.103 0.000 2.707 309 S HA 0.709 5.180 4.470 0.002 0.000 0.303 309 S C 0.569 175.219 174.600 0.083 0.000 1.132 309 S CA -0.258 58.005 58.200 0.106 0.000 1.046 309 S CB 1.272 64.563 63.200 0.151 0.000 1.004 309 S HN 0.452 nan 8.310 nan 0.000 0.483 310 A N 3.995 126.832 122.820 0.027 0.000 2.172 310 A HA -0.002 4.319 4.320 0.002 0.000 0.216 310 A C 1.717 179.303 177.584 0.003 0.000 1.154 310 A CA 0.932 52.952 52.037 -0.029 0.000 0.701 310 A CB -0.180 18.793 19.000 -0.046 0.000 0.789 310 A HN 0.774 nan 8.150 nan 0.000 0.465 311 Q N 0.078 119.912 119.800 0.057 0.000 2.403 311 Q HA 0.112 4.453 4.340 0.002 0.000 0.203 311 Q C 0.738 176.804 176.000 0.110 0.000 0.932 311 Q CA 0.204 56.052 55.803 0.076 0.000 0.945 311 Q CB -0.539 28.256 28.738 0.095 0.000 1.045 311 Q HN 0.499 nan 8.270 nan 0.000 0.511 312 S N 0.621 116.413 115.700 0.154 0.000 2.558 312 S HA 0.041 4.512 4.470 0.002 0.000 0.293 312 S C 0.982 175.712 174.600 0.217 0.000 1.292 312 S CA -0.085 58.246 58.200 0.219 0.000 1.063 312 S CB 0.281 63.700 63.200 0.366 0.000 0.831 312 S HN 0.351 nan 8.310 nan 0.000 0.499 313 L N 4.414 125.726 121.223 0.150 0.000 2.607 313 L HA 0.059 4.400 4.340 0.002 0.000 0.228 313 L C 2.411 179.335 176.870 0.090 0.000 1.123 313 L CA 0.396 55.299 54.840 0.105 0.000 0.890 313 L CB -0.388 41.689 42.059 0.031 0.000 1.103 313 L HN 0.860 nan 8.230 nan 0.000 0.468 314 S N 0.047 115.812 115.700 0.108 0.000 2.370 314 S HA -0.166 4.306 4.470 0.002 0.000 0.226 314 S C 2.063 176.632 174.600 -0.051 0.000 1.033 314 S CA 1.329 59.508 58.200 -0.036 0.000 1.011 314 S CB -0.830 62.366 63.200 -0.008 0.000 0.852 314 S HN 0.430 nan 8.310 nan 0.000 0.457 315 G N 1.244 110.077 108.800 0.056 0.000 2.402 315 G HA2 0.122 4.083 3.960 0.002 0.000 0.216 315 G HA3 0.122 4.083 3.960 0.002 0.000 0.216 315 G C 1.464 176.426 174.900 0.104 0.000 1.162 315 G CA 0.640 45.813 45.100 0.122 0.000 0.777 315 G HN 0.678 nan 8.290 nan 0.000 0.539 316 G N 0.975 109.841 108.800 0.110 0.000 2.402 316 G HA2 -0.129 3.832 3.960 0.002 0.000 0.216 316 G HA3 -0.129 3.832 3.960 0.002 0.000 0.216 316 G C 1.779 176.693 174.900 0.023 0.000 1.162 316 G CA 0.750 45.889 45.100 0.063 0.000 0.777 316 G HN 0.429 nan 8.290 nan 0.000 0.539 317 I N 1.438 122.008 120.570 -0.001 0.000 2.179 317 I HA -0.198 3.973 4.170 0.002 0.000 0.242 317 I C 3.304 179.399 176.117 -0.037 0.000 1.088 317 I CA 1.028 62.307 61.300 -0.035 0.000 1.357 317 I CB -0.250 37.706 38.000 -0.075 0.000 1.051 317 I HN 0.246 nan 8.210 nan 0.000 0.409 318 A N 0.570 123.366 122.820 -0.041 0.000 1.933 318 A HA -0.266 4.056 4.320 0.002 0.000 0.218 318 A C 2.389 179.971 177.584 -0.003 0.000 1.175 318 A CA 1.884 53.904 52.037 -0.029 0.000 0.628 318 A CB -0.522 18.461 19.000 -0.028 0.000 0.814 318 A HN 0.350 nan 8.150 nan 0.000 0.444 319 K N -0.445 119.962 120.400 0.011 0.000 2.026 319 K HA -0.075 4.246 4.320 0.002 0.000 0.208 319 K C 2.130 178.737 176.600 0.011 0.000 1.048 319 K CA 1.189 57.488 56.287 0.020 0.000 0.929 319 K CB -0.297 32.222 32.500 0.032 0.000 0.713 319 K HN 0.382 nan 8.250 nan 0.000 0.439 320 A N 1.289 124.112 122.820 0.005 0.000 2.015 320 A HA -0.063 4.258 4.320 0.002 0.000 0.219 320 A C 1.909 179.491 177.584 -0.004 0.000 1.163 320 A CA 1.378 53.415 52.037 -0.000 0.000 0.646 320 A CB -0.541 18.456 19.000 -0.004 0.000 0.806 320 A HN 0.579 nan 8.150 nan 0.000 0.448 321 I N -5.275 115.290 120.570 -0.009 0.000 3.956 321 I HA 0.253 4.424 4.170 0.002 0.000 0.333 321 I C 0.109 176.225 176.117 -0.002 0.000 1.302 321 I CA 0.382 61.677 61.300 -0.009 0.000 1.122 321 I CB 0.061 38.049 38.000 -0.020 0.000 1.013 321 I HN 0.021 nan 8.210 nan 0.000 0.405 322 S N 1.531 117.232 115.700 0.002 0.000 3.697 322 S HA -0.112 4.360 4.470 0.002 0.000 0.388 322 S C 0.261 174.868 174.600 0.011 0.000 0.941 322 S CA 0.530 58.736 58.200 0.009 0.000 1.247 322 S CB -1.837 61.369 63.200 0.010 0.000 0.904 322 S HN 0.922 nan 8.310 nan 0.000 0.518 323 A N 1.058 123.884 122.820 0.010 0.000 2.342 323 A HA 0.771 5.092 4.320 0.002 0.000 0.323 323 A C -2.643 174.958 177.584 0.029 0.000 1.125 323 A CA -2.077 49.971 52.037 0.018 0.000 0.785 323 A CB 0.743 19.748 19.000 0.008 0.000 1.221 323 A HN 0.167 nan 8.150 nan 0.000 0.463 324 P HA 0.146 nan 4.420 nan 0.000 0.262 324 P C -0.636 176.701 177.300 0.063 0.000 1.199 324 P CA 0.344 63.472 63.100 0.046 0.000 0.763 324 P CB 0.477 32.206 31.700 0.049 0.000 0.790 325 Q N 2.203 122.027 119.800 0.041 0.000 2.379 325 Q HA 0.648 4.989 4.340 0.002 0.000 0.278 325 Q C -1.246 174.740 176.000 -0.024 0.000 1.068 325 Q CA -0.760 55.062 55.803 0.031 0.000 0.816 325 Q CB 2.798 31.542 28.738 0.010 0.000 1.387 325 Q HN 0.543 nan 8.270 nan 0.000 0.413 326 G N 1.422 110.178 108.800 -0.072 0.000 2.563 326 G HA2 0.693 4.655 3.960 0.002 0.000 0.302 326 G HA3 0.693 4.655 3.960 0.002 0.000 0.302 326 G C -1.808 173.012 174.900 -0.133 0.000 1.301 326 G CA -0.331 44.735 45.100 -0.056 0.000 0.965 326 G HN 0.342 nan 8.290 nan 0.000 0.480 327 F N 1.098 121.062 119.950 0.023 0.000 2.467 327 F HA 0.623 5.151 4.527 0.002 0.000 0.336 327 F C 0.797 176.595 175.800 -0.004 0.000 1.123 327 F CA -0.841 57.170 58.000 0.019 0.000 0.964 327 F CB 2.147 41.166 39.000 0.032 0.000 1.136 327 F HN 0.649 nan 8.300 nan 0.000 0.447 328 A N 3.219 126.159 122.820 0.199 0.000 2.520 328 A HA 0.176 4.497 4.320 0.002 0.000 0.245 328 A C 0.593 178.229 177.584 0.086 0.000 1.072 328 A CA -0.060 52.037 52.037 0.099 0.000 0.761 328 A CB 0.020 19.052 19.000 0.055 0.000 1.004 328 A HN 0.881 nan 8.150 nan 0.000 0.499 329 D N 0.514 120.939 120.400 0.042 0.000 2.183 329 D HA 0.160 4.801 4.640 0.002 0.000 0.205 329 D C -0.103 176.193 176.300 -0.007 0.000 0.962 329 D CA 1.121 55.129 54.000 0.013 0.000 0.849 329 D CB 0.196 41.000 40.800 0.006 0.000 0.978 329 D HN 0.275 nan 8.370 nan 0.000 0.488 330 V N 1.344 121.249 119.914 -0.014 0.000 2.623 330 V HA 0.239 4.361 4.120 0.002 0.000 0.304 330 V C -1.040 175.038 176.094 -0.027 0.000 1.054 330 V CA -1.062 61.220 62.300 -0.030 0.000 0.882 330 V CB 2.311 34.101 31.823 -0.056 0.000 1.002 330 V HN -0.024 nan 8.190 nan 0.000 0.424 331 L N 5.396 126.608 121.223 -0.018 0.000 2.315 331 L HA 0.384 4.725 4.340 0.002 0.000 0.283 331 L C 0.789 177.642 176.870 -0.027 0.000 1.089 331 L CA 0.555 55.388 54.840 -0.012 0.000 0.833 331 L CB 0.506 42.568 42.059 0.006 0.000 1.170 331 L HN 0.645 nan 8.230 nan 0.000 0.442 332 L N 3.041 124.242 121.223 -0.037 0.000 2.179 332 L HA 0.046 4.387 4.340 0.002 0.000 0.208 332 L C 0.495 177.347 176.870 -0.030 0.000 1.096 332 L CA 0.717 55.520 54.840 -0.061 0.000 0.779 332 L CB -0.295 41.709 42.059 -0.092 0.000 0.922 332 L HN 0.763 nan 8.230 nan 0.000 0.443 333 D N -1.126 119.281 120.400 0.012 0.000 2.891 333 D HA 0.101 4.742 4.640 0.002 0.000 0.312 333 D C 1.363 177.688 176.300 0.042 0.000 1.354 333 D CA -0.019 54.005 54.000 0.040 0.000 0.838 333 D CB -0.062 40.806 40.800 0.113 0.000 1.117 333 D HN 0.018 nan 8.370 nan 0.000 0.473 334 G N 0.172 108.981 108.800 0.016 0.000 2.442 334 G HA2 -0.241 3.720 3.960 0.002 0.000 0.219 334 G HA3 -0.241 3.720 3.960 0.002 0.000 0.219 334 G C 0.592 175.480 174.900 -0.020 0.000 1.141 334 G CA 0.405 45.509 45.100 0.008 0.000 0.763 334 G HN 0.393 nan 8.290 nan 0.000 0.554 335 E N -0.129 120.053 120.200 -0.031 0.000 2.113 335 E HA 0.438 4.789 4.350 0.002 0.000 0.273 335 E C -0.377 176.183 176.600 -0.067 0.000 0.924 335 E CA -0.534 55.834 56.400 -0.053 0.000 0.764 335 E CB 1.661 31.336 29.700 -0.042 0.000 1.104 335 E HN -0.100 nan 8.360 nan 0.000 0.406 336 V N 5.469 125.310 119.914 -0.122 0.000 2.008 336 V HA 0.209 4.330 4.120 0.002 0.000 0.262 336 V C 0.038 176.070 176.094 -0.104 0.000 1.580 336 V CA 0.162 62.372 62.300 -0.151 0.000 1.515 336 V CB -0.921 30.678 31.823 -0.373 0.000 1.474 336 V HN 0.757 nan 8.190 nan 0.000 0.504 337 T N -2.382 112.136 114.554 -0.060 0.000 2.900 337 T HA 0.437 4.788 4.350 0.002 0.000 0.295 337 T C 0.663 175.351 174.700 -0.021 0.000 1.044 337 T CA -0.722 61.353 62.100 -0.040 0.000 0.995 337 T CB 2.319 71.165 68.868 -0.036 0.000 1.072 337 T HN 0.307 nan 8.240 nan 0.000 0.473 338 E N 1.022 121.216 120.200 -0.010 0.000 2.118 338 E HA -0.159 4.192 4.350 0.002 0.000 0.195 338 E C 2.331 178.933 176.600 0.003 0.000 0.992 338 E CA 1.322 57.724 56.400 0.003 0.000 0.804 338 E CB -0.258 29.450 29.700 0.014 0.000 0.741 338 E HN 0.824 nan 8.360 nan 0.000 0.458 339 A N 0.976 123.795 122.820 -0.001 0.000 1.902 339 A HA -0.187 4.135 4.320 0.002 0.000 0.217 339 A C 2.364 179.943 177.584 -0.007 0.000 1.181 339 A CA 1.804 53.842 52.037 0.001 0.000 0.623 339 A CB -0.381 18.618 19.000 -0.001 0.000 0.818 339 A HN 0.135 nan 8.150 nan 0.000 0.443 340 S N -0.208 115.482 115.700 -0.017 0.000 2.387 340 S HA -0.042 4.429 4.470 0.002 0.000 0.226 340 S C 1.783 176.361 174.600 -0.036 0.000 1.026 340 S CA 1.311 59.496 58.200 -0.025 0.000 0.972 340 S CB -0.469 62.714 63.200 -0.028 0.000 0.814 340 S HN 0.531 nan 8.310 nan 0.000 0.477 341 I N 1.597 122.145 120.570 -0.036 0.000 2.226 341 I HA -0.168 4.003 4.170 0.002 0.000 0.245 341 I C 2.045 178.107 176.117 -0.092 0.000 1.100 341 I CA 1.097 62.362 61.300 -0.057 0.000 1.374 341 I CB -0.415 37.563 38.000 -0.036 0.000 1.057 341 I HN 0.206 nan 8.210 nan 0.000 0.413 342 L N 0.126 121.318 121.223 -0.051 0.000 2.131 342 L HA -0.174 4.168 4.340 0.002 0.000 0.210 342 L C 2.762 179.606 176.870 -0.044 0.000 1.092 342 L CA 1.273 56.091 54.840 -0.038 0.000 0.759 342 L CB -0.509 41.577 42.059 0.045 0.000 0.903 342 L HN 0.182 nan 8.230 nan 0.000 0.435 343 R N -0.307 120.174 120.500 -0.032 0.000 2.075 343 R HA -0.109 4.232 4.340 0.002 0.000 0.232 343 R C 2.286 178.551 176.300 -0.060 0.000 1.126 343 R CA 0.811 56.895 56.100 -0.026 0.000 0.963 343 R CB -0.142 30.148 30.300 -0.016 0.000 0.858 343 R HN 0.190 nan 8.270 nan 0.000 0.435 344 K N 0.937 121.283 120.400 -0.090 0.000 2.097 344 K HA -0.080 4.241 4.320 0.002 0.000 0.205 344 K C 2.131 178.614 176.600 -0.196 0.000 1.050 344 K CA 0.997 57.216 56.287 -0.114 0.000 0.938 344 K CB -0.259 32.180 32.500 -0.101 0.000 0.718 344 K HN 0.204 nan 8.250 nan 0.000 0.442 345 L N 1.123 122.154 121.223 -0.321 0.000 2.083 345 L HA -0.224 4.117 4.340 0.002 0.000 0.209 345 L C 1.901 178.549 176.870 -0.370 0.000 1.083 345 L CA 1.227 55.679 54.840 -0.647 0.000 0.752 345 L CB -0.389 40.941 42.059 -1.215 0.000 0.899 345 L HN 0.092 nan 8.230 nan 0.000 0.433 346 D N -0.134 120.203 120.400 -0.105 0.000 2.117 346 D HA -0.177 4.464 4.640 0.002 0.000 0.197 346 D C 1.788 178.103 176.300 0.024 0.000 0.987 346 D CA 1.162 55.201 54.000 0.066 0.000 0.829 346 D CB -0.213 40.636 40.800 0.080 0.000 0.961 346 D HN 0.279 nan 8.370 nan 0.000 0.460 347 D N 0.090 120.473 120.400 -0.029 0.000 2.117 347 D HA -0.126 4.515 4.640 0.002 0.000 0.197 347 D C 2.120 178.402 176.300 -0.030 0.000 0.987 347 D CA 0.299 54.284 54.000 -0.026 0.000 0.829 347 D CB -0.383 40.393 40.800 -0.040 0.000 0.961 347 D HN 0.133 nan 8.370 nan 0.000 0.460 348 L N 1.122 122.300 121.223 -0.075 0.000 2.012 348 L HA -0.165 4.176 4.340 0.002 0.000 0.210 348 L C 2.124 178.998 176.870 0.007 0.000 1.073 348 L CA 1.852 56.651 54.840 -0.069 0.000 0.748 348 L CB -0.455 41.501 42.059 -0.171 0.000 0.891 348 L HN 0.012 nan 8.230 nan 0.000 0.431 349 E N -0.629 119.611 120.200 0.068 0.000 2.077 349 E HA -0.304 4.047 4.350 0.002 0.000 0.193 349 E C 2.431 179.091 176.600 0.101 0.000 0.989 349 E CA 1.180 57.682 56.400 0.171 0.000 0.800 349 E CB -0.189 29.708 29.700 0.328 0.000 0.746 349 E HN 0.483 nan 8.360 nan 0.000 0.452 350 R N 0.430 120.972 120.500 0.071 0.000 2.073 350 R HA -0.137 4.204 4.340 0.002 0.000 0.234 350 R C 2.405 178.725 176.300 0.033 0.000 1.134 350 R CA 1.666 57.795 56.100 0.047 0.000 0.952 350 R CB -0.272 30.049 30.300 0.034 0.000 0.850 350 R HN 0.266 nan 8.270 nan 0.000 0.433 351 I N 0.675 121.259 120.570 0.024 0.000 2.286 351 I HA -0.229 3.942 4.170 0.002 0.000 0.248 351 I C 2.551 178.681 176.117 0.023 0.000 1.115 351 I CA 1.204 62.514 61.300 0.016 0.000 1.392 351 I CB -0.370 37.633 38.000 0.004 0.000 1.065 351 I HN 0.314 nan 8.210 nan 0.000 0.418 352 A N 0.918 123.758 122.820 0.033 0.000 1.933 352 A HA -0.186 4.135 4.320 0.002 0.000 0.218 352 A C 2.393 179.998 177.584 0.036 0.000 1.175 352 A CA 1.374 53.433 52.037 0.036 0.000 0.628 352 A CB -0.507 18.527 19.000 0.056 0.000 0.814 352 A HN 0.323 nan 8.150 nan 0.000 0.444 353 R N -1.108 119.417 120.500 0.042 0.000 2.115 353 R HA -0.067 4.274 4.340 0.002 0.000 0.230 353 R C 2.468 178.784 176.300 0.028 0.000 1.111 353 R CA 1.354 57.476 56.100 0.036 0.000 0.976 353 R CB -0.253 30.071 30.300 0.040 0.000 0.870 353 R HN 0.574 nan 8.270 nan 0.000 0.445 354 R N 0.659 121.173 120.500 0.024 0.000 2.075 354 R HA -0.032 4.309 4.340 0.002 0.000 0.226 354 R C 1.097 177.408 176.300 0.018 0.000 1.114 354 R CA 1.393 57.505 56.100 0.019 0.000 0.972 354 R CB 0.133 30.443 30.300 0.016 0.000 0.869 354 R HN 0.130 nan 8.270 nan 0.000 0.437 355 N N -1.302 117.409 118.700 0.018 0.000 2.325 355 N HA 0.126 4.867 4.740 0.002 0.000 0.182 355 N C 0.795 176.315 175.510 0.017 0.000 1.088 355 N CA 0.980 54.040 53.050 0.017 0.000 0.879 355 N CB 1.357 39.854 38.487 0.016 0.000 0.983 355 N HN 0.476 nan 8.380 nan 0.000 0.471 356 G N 0.322 109.132 108.800 0.018 0.000 2.345 356 G HA2 -0.233 3.728 3.960 0.002 0.000 0.218 356 G HA3 -0.233 3.728 3.960 0.002 0.000 0.218 356 G C -0.121 174.781 174.900 0.004 0.000 1.058 356 G CA 0.348 45.456 45.100 0.015 0.000 0.632 356 G HN 0.519 nan 8.290 nan 0.000 0.508 357 Q N -0.864 118.937 119.800 0.002 0.000 2.522 357 Q HA 0.781 5.122 4.340 0.002 0.000 0.285 357 Q C -0.927 175.074 176.000 0.003 0.000 0.982 357 Q CA -0.526 55.272 55.803 -0.010 0.000 0.805 357 Q CB 1.815 30.529 28.738 -0.039 0.000 1.457 357 Q HN 1.824 nan 8.270 nan 0.000 0.394 358 A N 1.239 124.060 122.820 0.002 0.000 2.604 358 A HA 0.759 5.080 4.320 0.002 0.000 0.295 358 A C -1.591 175.993 177.584 -0.000 0.000 1.067 358 A CA -0.773 51.268 52.037 0.007 0.000 0.683 358 A CB 1.530 20.536 19.000 0.009 0.000 1.281 358 A HN 0.645 nan 8.150 nan 0.000 0.407 359 I N 1.416 121.987 120.570 0.003 0.000 2.436 359 I HA 0.573 4.744 4.170 0.002 0.000 0.289 359 I C 0.600 176.709 176.117 -0.014 0.000 1.010 359 I CA -0.547 60.751 61.300 -0.003 0.000 1.098 359 I CB 2.203 40.208 38.000 0.007 0.000 1.266 359 I HN 0.775 nan 8.210 nan 0.000 0.434 360 G N 5.159 113.938 108.800 -0.034 0.000 2.420 360 G HA2 0.702 4.663 3.960 0.002 0.000 0.331 360 G HA3 0.702 4.663 3.960 0.002 0.000 0.331 360 G C -0.783 174.092 174.900 -0.041 0.000 1.168 360 G CA -0.529 44.538 45.100 -0.054 0.000 0.936 360 G HN 0.496 nan 8.290 nan 0.000 0.479 361 V N -1.245 118.648 119.914 -0.034 0.000 2.823 361 V HA 0.996 5.118 4.120 0.002 0.000 0.312 361 V C -0.023 176.057 176.094 -0.024 0.000 1.072 361 V CA -0.768 61.516 62.300 -0.026 0.000 0.937 361 V CB 1.180 32.996 31.823 -0.011 0.000 1.013 361 V HN 1.668 nan 8.190 nan 0.000 0.430 362 A N 2.231 125.033 122.820 -0.029 0.000 2.609 362 A HA 0.912 5.233 4.320 0.002 0.000 0.291 362 A C -0.432 177.109 177.584 -0.073 0.000 1.096 362 A CA -0.523 51.501 52.037 -0.022 0.000 0.684 362 A CB 1.633 20.619 19.000 -0.024 0.000 1.282 362 A HN 1.057 nan 8.150 nan 0.000 0.412 363 S N -0.272 115.362 115.700 -0.110 0.000 2.722 363 S HA 0.613 5.084 4.470 0.002 0.000 0.292 363 S C 0.638 174.973 174.600 -0.442 0.000 1.135 363 S CA 0.127 58.117 58.200 -0.350 0.000 1.003 363 S CB 1.622 64.464 63.200 -0.597 0.000 1.067 363 S HN 1.675 nan 8.310 nan 0.000 0.546 364 A N 1.329 123.824 122.820 -0.542 0.000 2.916 364 A HA 0.387 4.708 4.320 0.002 0.000 0.254 364 A C -0.389 176.971 177.584 -0.373 0.000 1.544 364 A CA -0.183 51.615 52.037 -0.399 0.000 1.224 364 A CB -1.151 17.621 19.000 -0.379 0.000 1.012 364 A HN 0.485 nan 8.150 nan 0.000 0.636 365 F N -0.336 119.563 119.950 -0.086 0.000 2.410 365 F HA 0.222 4.750 4.527 0.002 0.000 0.334 365 F C 1.244 177.007 175.800 -0.062 0.000 1.134 365 F CA -0.538 57.421 58.000 -0.069 0.000 1.227 365 F CB 0.411 39.380 39.000 -0.051 0.000 1.194 365 F HN 0.275 nan 8.300 nan 0.000 0.571 366 D N 0.796 121.291 120.400 0.159 0.000 2.116 366 D HA -0.166 4.476 4.640 0.002 0.000 0.193 366 D C 1.852 178.187 176.300 0.059 0.000 0.998 366 D CA 1.701 55.741 54.000 0.066 0.000 0.836 366 D CB -0.051 40.775 40.800 0.043 0.000 0.951 366 D HN 0.569 nan 8.370 nan 0.000 0.449 367 E N -0.079 120.162 120.200 0.068 0.000 2.106 367 E HA -0.058 4.294 4.350 0.002 0.000 0.192 367 E C 2.180 178.812 176.600 0.052 0.000 0.984 367 E CA 0.881 57.305 56.400 0.041 0.000 0.806 367 E CB -0.140 29.567 29.700 0.011 0.000 0.750 367 E HN 0.086 nan 8.360 nan 0.000 0.458 368 S N 0.325 116.079 115.700 0.091 0.000 2.368 368 S HA -0.105 4.367 4.470 0.002 0.000 0.225 368 S C 2.030 176.652 174.600 0.036 0.000 1.030 368 S CA 0.874 59.115 58.200 0.069 0.000 0.999 368 S CB -0.236 63.028 63.200 0.106 0.000 0.844 368 S HN 0.169 nan 8.310 nan 0.000 0.459 369 I N 1.899 122.486 120.570 0.028 0.000 2.142 369 I HA -0.213 3.958 4.170 0.002 0.000 0.240 369 I C 2.767 178.903 176.117 0.031 0.000 1.078 369 I CA 1.139 62.446 61.300 0.012 0.000 1.343 369 I CB -0.561 37.431 38.000 -0.015 0.000 1.046 369 I HN 0.268 nan 8.210 nan 0.000 0.405 370 A N 0.720 123.560 122.820 0.034 0.000 1.883 370 A HA -0.238 4.083 4.320 0.002 0.000 0.217 370 A C 2.512 180.130 177.584 0.057 0.000 1.186 370 A CA 2.232 54.293 52.037 0.040 0.000 0.624 370 A CB -1.031 17.989 19.000 0.033 0.000 0.822 370 A HN 0.451 nan 8.150 nan 0.000 0.444 371 A N -0.561 122.292 122.820 0.054 0.000 1.930 371 A HA 0.003 4.325 4.320 0.002 0.000 0.217 371 A C 2.131 179.777 177.584 0.103 0.000 1.175 371 A CA 1.434 53.511 52.037 0.067 0.000 0.627 371 A CB -0.537 18.483 19.000 0.033 0.000 0.815 371 A HN 0.497 nan 8.150 nan 0.000 0.443 372 I N -0.301 120.316 120.570 0.079 0.000 2.202 372 I HA -0.200 3.971 4.170 0.002 0.000 0.242 372 I C 2.668 178.893 176.117 0.179 0.000 1.091 372 I CA 1.363 62.733 61.300 0.116 0.000 1.368 372 I CB -0.254 37.781 38.000 0.059 0.000 1.058 372 I HN 0.216 nan 8.210 nan 0.000 0.410 373 S N 0.508 116.281 115.700 0.122 0.000 2.370 373 S HA -0.265 4.206 4.470 0.002 0.000 0.226 373 S C 1.980 176.649 174.600 0.116 0.000 1.033 373 S CA 1.588 59.853 58.200 0.110 0.000 1.011 373 S CB -0.294 62.951 63.200 0.075 0.000 0.852 373 S HN 0.352 nan 8.310 nan 0.000 0.457 374 K N -0.154 120.320 120.400 0.123 0.000 2.002 374 K HA -0.167 4.154 4.320 0.002 0.000 0.209 374 K C 1.979 178.665 176.600 0.144 0.000 1.048 374 K CA 1.438 57.792 56.287 0.112 0.000 0.930 374 K CB -0.298 32.265 32.500 0.105 0.000 0.714 374 K HN 0.470 nan 8.250 nan 0.000 0.438 375 W N 1.305 122.614 121.300 0.014 0.000 2.363 375 W HA -0.142 4.520 4.660 0.003 0.000 0.296 375 W C 1.994 178.522 176.519 0.015 0.000 1.212 375 W CA 1.829 59.182 57.345 0.013 0.000 1.260 375 W CB -0.165 29.303 29.460 0.013 0.000 1.131 375 W HN 0.030 nan 8.180 nan 0.000 0.530 376 S N 0.149 115.993 115.700 0.240 0.000 2.383 376 S HA -0.161 4.310 4.470 0.002 0.000 0.227 376 S C 1.743 176.304 174.600 -0.065 0.000 1.026 376 S CA 1.245 59.499 58.200 0.091 0.000 0.981 376 S CB -0.360 62.946 63.200 0.177 0.000 0.818 376 S HN 0.302 nan 8.310 nan 0.000 0.472 377 R N 1.010 121.489 120.500 -0.035 0.000 2.096 377 R HA -0.057 4.284 4.340 0.002 0.000 0.235 377 R C 1.738 177.969 176.300 -0.114 0.000 1.127 377 R CA 1.304 57.372 56.100 -0.052 0.000 0.968 377 R CB -0.179 30.110 30.300 -0.018 0.000 0.861 377 R HN 0.530 nan 8.270 nan 0.000 0.440 378 E N -0.348 119.743 120.200 -0.183 0.000 2.479 378 E HA 0.054 4.405 4.350 0.002 0.000 0.193 378 E C 1.481 177.873 176.600 -0.348 0.000 1.049 378 E CA 0.299 56.565 56.400 -0.223 0.000 0.870 378 E CB 0.416 30.000 29.700 -0.193 0.000 0.944 378 E HN 0.288 nan 8.360 nan 0.000 0.492 379 A N 1.203 123.729 122.820 -0.490 0.000 1.970 379 A HA 0.009 4.330 4.320 0.002 0.000 0.216 379 A C 2.360 179.764 177.584 -0.300 0.000 1.170 379 A CA 1.231 52.902 52.037 -0.609 0.000 0.645 379 A CB -0.803 17.656 19.000 -0.902 0.000 0.816 379 A HN 0.340 nan 8.150 nan 0.000 0.447 380 G N -0.301 108.383 108.800 -0.193 0.000 2.448 380 G HA2 0.015 3.976 3.960 0.002 0.000 0.219 380 G HA3 0.015 3.976 3.960 0.002 0.000 0.219 380 G C 1.425 176.272 174.900 -0.088 0.000 1.127 380 G CA 1.137 46.174 45.100 -0.104 0.000 0.766 380 G HN 0.678 nan 8.290 nan 0.000 0.552 381 G N 0.260 108.995 108.800 -0.108 0.000 2.470 381 G HA2 -0.106 3.855 3.960 0.002 0.000 0.220 381 G HA3 -0.106 3.855 3.960 0.002 0.000 0.220 381 G C 1.672 176.527 174.900 -0.074 0.000 1.121 381 G CA 0.244 45.295 45.100 -0.082 0.000 0.766 381 G HN 0.494 nan 8.290 nan 0.000 0.553 382 R N -0.559 119.883 120.500 -0.097 0.000 2.509 382 R HA 0.310 4.651 4.340 0.002 0.000 0.300 382 R C 1.271 177.543 176.300 -0.047 0.000 0.985 382 R CA 0.286 56.345 56.100 -0.069 0.000 1.092 382 R CB 0.568 30.818 30.300 -0.083 0.000 1.237 382 R HN 0.244 nan 8.270 nan 0.000 0.546 383 G N 1.839 110.612 108.800 -0.045 0.000 2.182 383 G HA2 -0.212 3.749 3.960 0.002 0.000 0.248 383 G HA3 -0.212 3.749 3.960 0.002 0.000 0.248 383 G C -0.016 174.880 174.900 -0.007 0.000 1.042 383 G CA -0.269 44.821 45.100 -0.016 0.000 0.775 383 G HN 0.175 nan 8.290 nan 0.000 0.501 384 I N 0.614 121.162 120.570 -0.036 0.000 2.321 384 I HA 0.382 4.553 4.170 0.002 0.000 0.291 384 I C 0.445 176.560 176.117 -0.003 0.000 0.998 384 I CA -0.727 60.566 61.300 -0.012 0.000 1.227 384 I CB 1.503 39.480 38.000 -0.040 0.000 1.368 384 I HN 0.291 nan 8.210 nan 0.000 0.466 385 E N 6.817 127.039 120.200 0.035 0.000 2.134 385 E HA 0.427 4.778 4.350 0.002 0.000 0.278 385 E C -0.802 175.830 176.600 0.053 0.000 0.959 385 E CA -0.663 55.769 56.400 0.054 0.000 0.783 385 E CB 1.253 31.015 29.700 0.103 0.000 1.095 385 E HN 0.457 nan 8.360 nan 0.000 0.399 386 I N 5.703 126.314 120.570 0.069 0.000 2.396 386 I HA 0.128 4.299 4.170 0.002 0.000 0.289 386 I C 0.201 176.351 176.117 0.055 0.000 1.056 386 I CA -0.479 60.872 61.300 0.085 0.000 1.365 386 I CB 0.689 38.768 38.000 0.131 0.000 1.407 386 I HN 0.298 nan 8.210 nan 0.000 0.509 387 V N 3.206 123.122 119.914 0.002 0.000 3.046 387 V HA 0.843 4.964 4.120 0.002 0.000 0.316 387 V C 0.469 176.551 176.094 -0.019 0.000 1.104 387 V CA -0.741 61.537 62.300 -0.036 0.000 1.006 387 V CB 1.371 33.040 31.823 -0.256 0.000 1.058 387 V HN 0.736 nan 8.190 nan 0.000 0.440 388 G N 0.487 109.292 108.800 0.008 0.000 2.554 388 G HA2 0.356 4.317 3.960 0.002 0.000 0.238 388 G HA3 0.356 4.317 3.960 0.002 0.000 0.238 388 G C 0.801 175.695 174.900 -0.009 0.000 1.259 388 G CA 0.192 45.312 45.100 0.033 0.000 0.843 388 G HN 1.089 nan 8.290 nan 0.000 0.582 389 V N 1.709 121.631 119.914 0.013 0.000 2.324 389 V HA -0.266 3.855 4.120 0.002 0.000 0.250 389 V C 3.218 179.307 176.094 -0.009 0.000 1.060 389 V CA 2.747 65.044 62.300 -0.005 0.000 1.042 389 V CB -0.742 31.084 31.823 0.006 0.000 0.650 389 V HN 0.949 nan 8.190 nan 0.000 0.450 390 S N 1.002 116.714 115.700 0.020 0.000 2.400 390 S HA -0.213 4.258 4.470 0.002 0.000 0.232 390 S C 2.053 176.660 174.600 0.012 0.000 1.025 390 S CA 1.453 59.672 58.200 0.033 0.000 0.993 390 S CB -0.596 62.644 63.200 0.067 0.000 0.808 390 S HN 0.628 nan 8.310 nan 0.000 0.478 391 A N 1.800 124.595 122.820 -0.042 0.000 1.930 391 A HA 0.220 4.541 4.320 0.002 0.000 0.217 391 A C 2.305 179.784 177.584 -0.174 0.000 1.175 391 A CA 1.255 53.204 52.037 -0.146 0.000 0.627 391 A CB -0.648 18.053 19.000 -0.498 0.000 0.815 391 A HN 0.557 nan 8.150 nan 0.000 0.443 392 L N -0.565 120.569 121.223 -0.149 0.000 2.270 392 L HA 0.028 4.369 4.340 0.002 0.000 0.210 392 L C 0.843 177.687 176.870 -0.043 0.000 1.104 392 L CA -0.010 54.763 54.840 -0.111 0.000 0.804 392 L CB -0.351 41.650 42.059 -0.096 0.000 0.937 392 L HN 0.141 nan 8.230 nan 0.000 0.450 393 V N 0.000 119.902 119.914 -0.021 0.000 2.409 393 V HA 0.000 4.121 4.120 0.002 0.000 0.244 393 V CA 0.000 62.303 62.300 0.005 0.000 1.235 393 V CB 0.000 31.830 31.823 0.011 0.000 1.184 393 V HN 0.000 nan 8.190 nan 0.000 0.556