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 1gzk_1_A DATA FIRST_RESID 146 DATA SEQUENCE KVTMNDFDYL KLLGKGTFGK VILVREKATG RYYAMKILRK EVIXXXXXXX DATA SEQUENCE XXVTESRVLQ NTRHPFLTAL KYAFQTHDRL CFVMEYANGG ELFFHLSRER DATA SEQUENCE VFTEERARFY GAEIVSALEY LHSRDVVYRD IKLENLMLDK DGHIKITDFG DATA SEQUENCE LXXXXXXXXX XXXXXXXTPE YLAPEVLEDN DYGRAVDWWG LGVVMYEMMC DATA SEQUENCE GRLPFYNQDH ERLFELILME EIRFPRTLSP EAKSLLAGLL KKDPKQRLGG DATA SEQUENCE GPSDAKEVME HRFFLSINWQ DVVQKKLLPP FKPQVTSEVD TRYFDD 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 146 K HA 0.000 nan 4.320 nan 0.000 0.191 146 K C 0.000 176.451 176.600 -0.249 0.000 0.988 146 K CA 0.000 56.219 56.287 -0.114 0.000 0.838 146 K CB 0.000 32.456 32.500 -0.074 0.000 1.064 147 V N 0.625 120.343 119.914 -0.326 0.000 2.785 147 V HA 0.925 5.045 4.120 -0.000 0.000 0.300 147 V C 0.466 176.125 176.094 -0.725 0.000 1.062 147 V CA 0.321 62.290 62.300 -0.551 0.000 1.029 147 V CB 1.431 32.902 31.823 -0.587 0.000 1.024 147 V HN 1.001 nan 8.190 nan 0.000 0.477 148 T N 3.782 117.864 114.554 -0.787 0.000 2.853 148 T HA 0.392 4.742 4.350 -0.000 0.000 0.311 148 T C 0.938 175.333 174.700 -0.509 0.000 1.307 148 T CA -0.392 61.217 62.100 -0.818 0.000 1.019 148 T CB 1.540 70.164 68.868 -0.407 0.000 1.264 148 T HN 0.656 nan 8.240 nan 0.000 0.497 149 M N 1.678 121.116 119.600 -0.270 0.000 2.146 149 M HA -0.167 4.313 4.480 -0.000 0.000 0.256 149 M C 1.778 178.105 176.300 0.044 0.000 1.075 149 M CA 1.734 57.083 55.300 0.081 0.000 1.082 149 M CB -1.212 31.468 32.600 0.133 0.000 1.355 149 M HN 0.636 nan 8.290 nan 0.000 0.402 150 N N 0.073 118.718 118.700 -0.092 0.000 2.550 150 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 150 N C 0.469 175.843 175.510 -0.227 0.000 1.110 150 N CA 0.352 53.335 53.050 -0.113 0.000 0.912 150 N CB 0.151 38.570 38.487 -0.114 0.000 0.968 150 N HN 0.307 nan 8.380 nan 0.000 0.448 151 D N -0.310 119.832 120.400 -0.430 0.000 2.349 151 D HA 0.015 4.655 4.640 -0.000 0.000 0.224 151 D C -0.604 175.073 176.300 -1.038 0.000 1.029 151 D CA 0.628 54.135 54.000 -0.822 0.000 0.879 151 D CB 0.197 40.244 40.800 -1.255 0.000 0.906 151 D HN 0.189 nan 8.370 nan 0.000 0.528 152 F N 0.423 120.323 119.950 -0.083 0.000 2.588 152 F HA 0.297 4.824 4.527 -0.000 0.000 0.314 152 F C 0.293 176.097 175.800 0.007 0.000 1.069 152 F CA -1.220 56.761 58.000 -0.031 0.000 0.931 152 F CB 1.534 40.533 39.000 -0.002 0.000 1.260 152 F HN -0.384 nan 8.300 nan 0.000 0.465 153 D N 0.789 121.311 120.400 0.204 0.000 2.168 153 D HA 0.093 4.733 4.640 -0.000 0.000 0.246 153 D C -1.120 175.290 176.300 0.184 0.000 1.050 153 D CA -0.276 53.814 54.000 0.150 0.000 0.857 153 D CB 1.920 42.770 40.800 0.084 0.000 1.169 153 D HN 0.507 nan 8.370 nan 0.000 0.453 154 Y N 2.133 122.474 120.300 0.069 0.000 2.359 154 Y HA 0.159 4.709 4.550 -0.000 0.000 0.334 154 Y C 0.223 176.153 175.900 0.050 0.000 1.058 154 Y CA 0.100 58.230 58.100 0.049 0.000 1.244 154 Y CB 0.560 39.041 38.460 0.034 0.000 1.187 154 Y HN 0.378 nan 8.280 nan 0.000 0.510 155 L N 5.165 125.992 121.223 -0.661 0.000 2.356 155 L HA 0.266 4.606 4.340 -0.000 0.000 0.193 155 L C -0.126 176.218 176.870 -0.876 0.000 1.087 155 L CA 0.369 54.898 54.840 -0.518 0.000 0.817 155 L CB 0.132 42.078 42.059 -0.189 0.000 1.035 155 L HN 0.694 nan 8.230 nan 0.000 0.482 156 K N -1.186 118.626 120.400 -0.981 0.000 2.672 156 K HA 0.362 4.682 4.320 -0.000 0.000 0.295 156 K C -1.526 174.904 176.600 -0.283 0.000 1.042 156 K CA -0.910 55.019 56.287 -0.595 0.000 0.869 156 K CB 1.297 33.658 32.500 -0.230 0.000 1.541 156 K HN -0.196 nan 8.250 nan 0.000 0.396 157 L N 2.147 123.368 121.223 -0.003 0.000 2.290 157 L HA 0.304 4.644 4.340 -0.000 0.000 0.284 157 L C 0.066 176.915 176.870 -0.035 0.000 1.078 157 L CA -0.169 54.692 54.840 0.034 0.000 0.815 157 L CB 0.559 42.669 42.059 0.086 0.000 1.162 157 L HN 0.840 nan 8.230 nan 0.000 0.435 158 L N 4.333 125.505 121.223 -0.084 0.000 2.298 158 L HA 0.421 4.761 4.340 -0.000 0.000 0.209 158 L C 0.869 177.748 176.870 0.015 0.000 1.084 158 L CA 0.515 55.319 54.840 -0.061 0.000 0.816 158 L CB -0.004 41.953 42.059 -0.170 0.000 0.967 158 L HN 0.834 nan 8.230 nan 0.000 0.460 159 G N -0.183 108.603 108.800 -0.022 0.000 2.691 159 G HA2 0.290 4.249 3.960 -0.000 0.000 0.298 159 G HA3 0.290 4.249 3.960 -0.000 0.000 0.298 159 G C -1.799 173.100 174.900 -0.001 0.000 1.471 159 G CA -0.528 44.599 45.100 0.045 0.000 0.912 159 G HN -0.209 nan 8.290 nan 0.000 0.553 160 K N -0.018 120.372 120.400 -0.016 0.000 2.288 160 K HA 0.898 5.218 4.320 -0.000 0.000 0.234 160 K C 0.260 176.711 176.600 -0.248 0.000 1.037 160 K CA -0.041 56.165 56.287 -0.135 0.000 0.914 160 K CB 2.068 34.511 32.500 -0.095 0.000 1.197 160 K HN 1.326 nan 8.250 nan 0.000 0.471 161 G N -0.715 107.780 108.800 -0.507 0.000 2.328 161 G HA2 0.069 4.028 3.960 -0.000 0.000 0.295 161 G HA3 0.069 4.028 3.960 -0.000 0.000 0.295 161 G C 0.101 174.591 174.900 -0.683 0.000 1.413 161 G CA -0.269 44.408 45.100 -0.705 0.000 0.817 161 G HN 0.495 nan 8.290 nan 0.000 0.546 162 T N 0.505 114.865 114.554 -0.324 0.000 2.777 162 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 162 T C 2.156 176.773 174.700 -0.138 0.000 1.040 162 T CA 2.449 64.475 62.100 -0.124 0.000 1.141 162 T CB -0.483 68.419 68.868 0.056 0.000 0.868 162 T HN 0.648 nan 8.240 nan 0.000 0.444 163 F N 1.643 121.586 119.950 -0.012 0.000 2.186 163 F HA 0.386 4.913 4.527 -0.000 0.000 0.299 163 F C 1.471 177.263 175.800 -0.013 0.000 1.090 163 F CA 0.415 58.405 58.000 -0.016 0.000 1.307 163 F CB -0.774 38.214 39.000 -0.021 0.000 1.019 163 F HN 0.411 nan 8.300 nan 0.000 0.489 164 G N 0.512 108.856 108.800 -0.760 0.000 2.530 164 G HA2 0.307 4.267 3.960 -0.000 0.000 0.081 164 G HA3 0.307 4.267 3.960 -0.000 0.000 0.081 164 G C -1.424 173.148 174.900 -0.546 0.000 1.062 164 G CA -0.374 44.483 45.100 -0.406 0.000 1.108 164 G HN 0.540 nan 8.290 nan 0.000 0.466 165 K N -1.426 118.837 120.400 -0.228 0.000 2.548 165 K HA 0.776 5.096 4.320 -0.000 0.000 0.282 165 K C -1.895 174.679 176.600 -0.044 0.000 1.006 165 K CA -0.933 55.263 56.287 -0.152 0.000 0.892 165 K CB 2.305 34.732 32.500 -0.121 0.000 1.499 165 K HN 0.751 nan 8.250 nan 0.000 0.433 166 V N 2.028 121.884 119.914 -0.097 0.000 2.525 166 V HA 0.429 4.549 4.120 -0.000 0.000 0.299 166 V C -0.859 175.115 176.094 -0.201 0.000 1.034 166 V CA -0.834 61.327 62.300 -0.233 0.000 0.863 166 V CB 1.482 32.944 31.823 -0.601 0.000 0.999 166 V HN 0.626 nan 8.190 nan 0.000 0.423 167 I N 4.747 125.220 120.570 -0.162 0.000 2.562 167 I HA 0.461 4.630 4.170 -0.000 0.000 0.301 167 I C -0.389 175.602 176.117 -0.210 0.000 1.003 167 I CA -0.923 60.313 61.300 -0.108 0.000 1.127 167 I CB 1.968 39.995 38.000 0.046 0.000 1.304 167 I HN 0.444 nan 8.210 nan 0.000 0.446 168 L N 7.333 128.385 121.223 -0.286 0.000 2.260 168 L HA 0.500 4.839 4.340 -0.000 0.000 0.289 168 L C -0.173 176.555 176.870 -0.236 0.000 1.057 168 L CA -0.045 54.566 54.840 -0.382 0.000 0.811 168 L CB 0.671 42.405 42.059 -0.542 0.000 1.184 168 L HN 0.416 nan 8.230 nan 0.000 0.429 169 V N 2.996 122.846 119.914 -0.107 0.000 3.158 169 V HA 0.733 4.852 4.120 -0.000 0.000 0.315 169 V C -0.591 175.554 176.094 0.084 0.000 1.148 169 V CA -1.072 61.232 62.300 0.006 0.000 1.042 169 V CB 1.921 33.750 31.823 0.010 0.000 1.101 169 V HN 0.837 nan 8.190 nan 0.000 0.448 170 R N 1.049 121.614 120.500 0.108 0.000 2.502 170 R HA 0.371 4.711 4.340 -0.000 0.000 0.300 170 R C -0.601 175.843 176.300 0.241 0.000 0.984 170 R CA -0.399 55.706 56.100 0.008 0.000 0.882 170 R CB 1.822 31.941 30.300 -0.302 0.000 1.180 170 R HN 1.059 nan 8.270 nan 0.000 0.444 171 E N 4.167 124.595 120.200 0.381 0.000 2.159 171 E HA -0.006 4.344 4.350 -0.000 0.000 0.272 171 E C 0.140 176.734 176.600 -0.009 0.000 1.138 171 E CA 0.120 56.631 56.400 0.186 0.000 0.915 171 E CB 0.771 30.650 29.700 0.297 0.000 1.028 171 E HN 0.519 nan 8.360 nan 0.000 0.423 172 K N 3.017 123.343 120.400 -0.122 0.000 2.218 172 K HA -0.237 4.083 4.320 -0.000 0.000 0.205 172 K C 1.708 178.265 176.600 -0.073 0.000 1.046 172 K CA 1.415 57.647 56.287 -0.092 0.000 0.933 172 K CB -0.030 32.398 32.500 -0.120 0.000 0.728 172 K HN 0.557 nan 8.250 nan 0.000 0.454 173 A N 0.636 123.395 122.820 -0.101 0.000 1.968 173 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 173 A C 2.146 179.737 177.584 0.011 0.000 1.169 173 A CA 1.947 53.950 52.037 -0.057 0.000 0.638 173 A CB -0.417 18.530 19.000 -0.088 0.000 0.812 173 A HN 0.459 nan 8.150 nan 0.000 0.446 174 T N -6.243 108.345 114.554 0.058 0.000 2.969 174 T HA 0.426 4.776 4.350 -0.000 0.000 0.250 174 T C 1.476 176.234 174.700 0.097 0.000 1.021 174 T CA 1.114 63.277 62.100 0.105 0.000 1.003 174 T CB 0.340 69.323 68.868 0.191 0.000 1.040 174 T HN 1.663 nan 8.240 nan 0.000 0.492 175 G N 2.065 110.907 108.800 0.070 0.000 2.179 175 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 175 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 175 G C 0.194 175.103 174.900 0.016 0.000 0.977 175 G CA -0.187 44.929 45.100 0.026 0.000 0.641 175 G HN 0.606 nan 8.290 nan 0.000 0.533 176 R N -0.342 120.239 120.500 0.134 0.000 2.539 176 R HA 0.467 4.807 4.340 -0.000 0.000 0.275 176 R C -0.202 176.167 176.300 0.115 0.000 1.077 176 R CA -0.326 55.885 56.100 0.184 0.000 1.097 176 R CB 0.231 30.701 30.300 0.282 0.000 1.018 176 R HN 0.280 nan 8.270 nan 0.000 0.483 177 Y N 1.761 122.112 120.300 0.085 0.000 2.334 177 Y HA 0.320 4.869 4.550 -0.000 0.000 0.328 177 Y C -0.136 175.658 175.900 -0.177 0.000 1.130 177 Y CA -0.010 58.158 58.100 0.114 0.000 1.163 177 Y CB 0.938 39.548 38.460 0.249 0.000 1.207 177 Y HN 0.388 nan 8.280 nan 0.000 0.471 178 Y N -0.231 120.212 120.300 0.239 0.000 2.615 178 Y HA 0.721 5.271 4.550 -0.000 0.000 0.341 178 Y C -0.582 175.307 175.900 -0.020 0.000 1.089 178 Y CA -1.869 56.332 58.100 0.168 0.000 1.049 178 Y CB 1.408 39.941 38.460 0.122 0.000 1.296 178 Y HN 0.571 nan 8.280 nan 0.000 0.470 179 A N 2.214 125.143 122.820 0.183 0.000 2.304 179 A HA 0.737 5.057 4.320 -0.000 0.000 0.323 179 A C -0.955 176.626 177.584 -0.004 0.000 1.195 179 A CA -0.674 51.341 52.037 -0.037 0.000 0.826 179 A CB 0.764 19.790 19.000 0.044 0.000 1.184 179 A HN 0.786 nan 8.150 nan 0.000 0.496 180 M N 3.227 122.763 119.600 -0.108 0.000 2.114 180 M HA 0.375 4.854 4.480 -0.000 0.000 0.332 180 M C -0.566 175.684 176.300 -0.083 0.000 1.014 180 M CA -0.379 54.869 55.300 -0.087 0.000 0.956 180 M CB 0.844 33.359 32.600 -0.141 0.000 1.551 180 M HN 0.687 nan 8.290 nan 0.000 0.427 181 K N 5.988 126.390 120.400 0.003 0.000 2.248 181 K HA 0.468 4.788 4.320 -0.000 0.000 0.281 181 K C -1.334 175.327 176.600 0.101 0.000 1.054 181 K CA -0.317 55.999 56.287 0.048 0.000 0.903 181 K CB 0.689 33.256 32.500 0.111 0.000 1.077 181 K HN 0.757 nan 8.250 nan 0.000 0.474 182 I N 7.015 127.615 120.570 0.051 0.000 2.347 182 I HA 0.187 4.357 4.170 -0.000 0.000 0.283 182 I C -0.538 175.612 176.117 0.054 0.000 1.058 182 I CA -0.574 60.734 61.300 0.013 0.000 1.202 182 I CB 0.745 38.728 38.000 -0.029 0.000 1.386 182 I HN 0.418 nan 8.210 nan 0.000 0.475 183 L N 6.322 127.610 121.223 0.107 0.000 2.275 183 L HA 0.456 4.796 4.340 -0.000 0.000 0.288 183 L C 0.440 177.338 176.870 0.048 0.000 1.046 183 L CA -0.892 54.023 54.840 0.125 0.000 0.805 183 L CB 0.698 42.884 42.059 0.211 0.000 1.193 183 L HN 0.487 nan 8.230 nan 0.000 0.426 184 R N 2.988 123.501 120.500 0.022 0.000 2.570 184 R HA 0.027 4.367 4.340 -0.000 0.000 0.277 184 R C 0.670 176.970 176.300 -0.000 0.000 1.039 184 R CA -0.049 56.045 56.100 -0.009 0.000 1.065 184 R CB 0.713 31.000 30.300 -0.020 0.000 0.964 184 R HN 0.597 nan 8.270 nan 0.000 0.428 185 K N 1.961 122.344 120.400 -0.028 0.000 2.116 185 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 185 K C 1.813 178.397 176.600 -0.026 0.000 1.052 185 K CA 1.086 57.356 56.287 -0.029 0.000 0.952 185 K CB 0.113 32.572 32.500 -0.068 0.000 0.729 185 K HN 0.590 nan 8.250 nan 0.000 0.446 186 E N 0.793 120.972 120.200 -0.036 0.000 2.033 186 E HA -0.229 4.120 4.350 -0.000 0.000 0.199 186 E C 1.842 178.434 176.600 -0.014 0.000 1.011 186 E CA 1.630 58.013 56.400 -0.029 0.000 0.815 186 E CB 0.025 29.707 29.700 -0.031 0.000 0.755 186 E HN -0.010 nan 8.360 nan 0.000 0.451 187 V N 1.289 121.199 119.914 -0.006 0.000 2.469 187 V HA -0.176 3.944 4.120 -0.000 0.000 0.251 187 V C 1.829 177.931 176.094 0.014 0.000 1.064 187 V CA 1.586 63.891 62.300 0.007 0.000 1.066 187 V CB -0.377 31.459 31.823 0.021 0.000 0.667 187 V HN 0.340 nan 8.190 nan 0.000 0.461 199 T N 0.149 114.665 114.554 -0.064 0.000 3.093 199 T HA 0.219 4.569 4.350 -0.000 0.000 0.270 199 T C 1.522 176.160 174.700 -0.104 0.000 1.170 199 T CA 3.892 65.945 62.100 -0.078 0.000 1.072 199 T CB -0.520 68.291 68.868 -0.096 0.000 0.863 199 T HN 1.455 nan 8.240 nan 0.000 0.562 200 E N -0.086 120.039 120.200 -0.125 0.000 2.290 200 E HA 0.631 4.981 4.350 -0.000 0.000 0.197 200 E C 1.531 178.007 176.600 -0.207 0.000 0.948 200 E CA 0.750 57.040 56.400 -0.185 0.000 0.895 200 E CB -0.632 28.930 29.700 -0.230 0.000 0.865 200 E HN 0.912 nan 8.360 nan 0.000 0.486 201 S N -1.209 114.412 115.700 -0.131 0.000 2.652 201 S HA 0.602 5.072 4.470 -0.000 0.000 0.270 201 S C 1.821 176.436 174.600 0.025 0.000 1.243 201 S CA 1.435 59.606 58.200 -0.049 0.000 0.999 201 S CB 0.803 64.077 63.200 0.123 0.000 0.973 201 S HN 1.583 nan 8.310 nan 0.000 0.544 202 R N -1.170 119.392 120.500 0.103 0.000 1.408 202 R HA -0.261 4.079 4.340 -0.000 0.000 0.053 202 R C 2.661 178.994 176.300 0.056 0.000 0.951 202 R CA 3.603 59.757 56.100 0.090 0.000 1.922 202 R CB -2.839 27.505 30.300 0.073 0.000 0.338 202 R HN 2.255 nan 8.270 nan 0.000 0.706 203 V N -0.474 119.455 119.914 0.025 0.000 2.231 203 V HA 0.103 4.223 4.120 -0.000 0.000 0.250 203 V C 3.529 179.644 176.094 0.035 0.000 1.058 203 V CA 5.043 67.353 62.300 0.017 0.000 1.022 203 V CB -1.281 30.536 31.823 -0.010 0.000 0.640 203 V HN 2.105 nan 8.190 nan 0.000 0.445 204 L N -1.157 120.077 121.223 0.017 0.000 2.093 204 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 204 L C 2.828 179.743 176.870 0.074 0.000 1.085 204 L CA 3.572 58.438 54.840 0.043 0.000 0.755 204 L CB -2.110 39.945 42.059 -0.006 0.000 0.904 204 L HN 0.938 nan 8.230 nan 0.000 0.435 205 Q N 0.087 119.934 119.800 0.080 0.000 2.173 205 Q HA -0.314 4.026 4.340 -0.000 0.000 0.208 205 Q C 1.973 178.037 176.000 0.106 0.000 0.989 205 Q CA 3.540 59.417 55.803 0.124 0.000 0.872 205 Q CB -1.929 26.899 28.738 0.150 0.000 0.909 205 Q HN 1.147 nan 8.270 nan 0.000 0.420 206 N N 0.215 118.971 118.700 0.093 0.000 2.407 206 N HA 0.094 4.834 4.740 -0.000 0.000 0.182 206 N C 1.548 177.129 175.510 0.119 0.000 1.079 206 N CA 0.846 53.953 53.050 0.094 0.000 0.882 206 N CB -0.109 38.426 38.487 0.080 0.000 1.106 206 N HN 0.789 nan 8.380 nan 0.000 0.461 207 T N -0.067 114.563 114.554 0.126 0.000 2.736 207 T HA 0.295 4.645 4.350 -0.000 0.000 0.275 207 T C 0.000 174.819 174.700 0.197 0.000 0.962 207 T CA -0.189 62.027 62.100 0.192 0.000 1.214 207 T CB 0.029 68.998 68.868 0.168 0.000 0.904 207 T HN 0.517 nan 8.240 nan 0.000 0.529 208 R N 2.253 122.886 120.500 0.222 0.000 2.445 208 R HA 0.545 4.885 4.340 -0.000 0.000 0.308 208 R C -0.990 175.346 176.300 0.060 0.000 0.961 208 R CA -0.681 55.488 56.100 0.114 0.000 0.862 208 R CB 0.735 31.071 30.300 0.060 0.000 1.144 208 R HN 0.883 nan 8.270 nan 0.000 0.447 209 H N 3.957 122.943 119.070 -0.140 0.000 3.094 209 H HA 0.238 4.794 4.556 -0.000 0.000 0.346 209 H C -2.360 172.783 175.328 -0.308 0.000 1.238 209 H CA -1.660 54.203 56.048 -0.308 0.000 1.209 209 H CB 2.430 32.034 29.762 -0.263 0.000 1.911 209 H HN 0.398 nan 8.280 nan 0.000 0.540 210 P HA -0.127 nan 4.420 nan 0.000 0.216 210 P C 0.672 177.724 177.300 -0.413 0.000 1.154 210 P CA 1.575 64.281 63.100 -0.657 0.000 0.865 210 P CB 0.023 30.945 31.700 -1.298 0.000 0.789 211 F N -2.447 117.686 119.950 0.306 0.000 2.664 211 F HA 0.250 4.777 4.527 -0.000 0.000 0.303 211 F C 0.940 176.747 175.800 0.011 0.000 1.092 211 F CA -0.403 57.663 58.000 0.110 0.000 1.305 211 F CB -0.587 38.455 39.000 0.071 0.000 1.054 211 F HN -0.192 nan 8.300 nan 0.000 0.565 212 L N 0.477 121.777 121.223 0.128 0.000 2.307 212 L HA 0.367 4.707 4.340 -0.000 0.000 0.284 212 L C 0.373 177.291 176.870 0.081 0.000 1.023 212 L CA -0.676 54.195 54.840 0.052 0.000 0.810 212 L CB 1.482 43.557 42.059 0.026 0.000 1.231 212 L HN -0.095 nan 8.230 nan 0.000 0.423 213 T N 2.597 117.203 114.554 0.086 0.000 2.905 213 T HA 0.181 4.531 4.350 -0.000 0.000 0.299 213 T C 0.350 175.128 174.700 0.131 0.000 1.024 213 T CA -0.279 61.893 62.100 0.119 0.000 1.151 213 T CB 0.655 69.611 68.868 0.147 0.000 0.987 213 T HN 0.651 nan 8.240 nan 0.000 0.535 214 A N 3.120 126.020 122.820 0.135 0.000 2.303 214 A HA 0.632 4.952 4.320 -0.000 0.000 0.317 214 A C -0.088 177.594 177.584 0.163 0.000 1.149 214 A CA -0.794 51.320 52.037 0.129 0.000 0.822 214 A CB 0.487 19.546 19.000 0.098 0.000 1.131 214 A HN 0.792 nan 8.150 nan 0.000 0.493 215 L N 1.761 123.072 121.223 0.146 0.000 2.342 215 L HA 0.384 4.724 4.340 -0.000 0.000 0.285 215 L C 1.049 177.983 176.870 0.106 0.000 1.095 215 L CA 0.137 55.077 54.840 0.166 0.000 0.843 215 L CB 0.371 42.535 42.059 0.175 0.000 1.201 215 L HN 0.850 nan 8.230 nan 0.000 0.445 216 K N 4.674 125.127 120.400 0.089 0.000 2.005 216 K HA 0.094 4.414 4.320 -0.000 0.000 0.206 216 K C -0.617 175.742 176.600 -0.401 0.000 1.044 216 K CA 1.494 57.684 56.287 -0.162 0.000 0.942 216 K CB 0.010 32.431 32.500 -0.132 0.000 0.727 216 K HN 0.591 nan 8.250 nan 0.000 0.439 217 Y N -1.491 118.877 120.300 0.112 0.000 2.576 217 Y HA 0.657 5.206 4.550 -0.000 0.000 0.346 217 Y C -0.964 175.013 175.900 0.128 0.000 1.018 217 Y CA -1.319 56.858 58.100 0.127 0.000 1.050 217 Y CB 2.390 40.945 38.460 0.159 0.000 1.280 217 Y HN -0.008 nan 8.280 nan 0.000 0.474 218 A N 2.884 125.865 122.820 0.268 0.000 2.410 218 A HA 0.733 5.052 4.320 -0.000 0.000 0.289 218 A C -1.418 176.179 177.584 0.022 0.000 1.200 218 A CA -0.500 51.539 52.037 0.003 0.000 0.751 218 A CB -0.204 18.808 19.000 0.021 0.000 1.161 218 A HN 0.651 nan 8.150 nan 0.000 0.459 219 F N 0.707 120.544 119.950 -0.189 0.000 2.654 219 F HA 0.871 5.397 4.527 -0.000 0.000 0.334 219 F C -0.456 175.227 175.800 -0.196 0.000 1.078 219 F CA -1.075 56.845 58.000 -0.134 0.000 0.986 219 F CB 1.411 40.375 39.000 -0.061 0.000 1.362 219 F HN 0.590 nan 8.300 nan 0.000 0.498 220 Q N 0.284 120.059 119.800 -0.041 0.000 2.359 220 Q HA 0.617 4.957 4.340 -0.000 0.000 0.274 220 Q C -1.151 174.897 176.000 0.080 0.000 1.074 220 Q CA -0.923 54.789 55.803 -0.151 0.000 0.810 220 Q CB 2.186 30.851 28.738 -0.122 0.000 1.342 220 Q HN 0.906 nan 8.270 nan 0.000 0.427 221 T N -2.215 112.361 114.554 0.035 0.000 2.852 221 T HA 0.142 4.492 4.350 -0.000 0.000 0.281 221 T C 0.925 175.685 174.700 0.101 0.000 0.993 221 T CA -0.050 62.127 62.100 0.130 0.000 0.933 221 T CB 0.549 69.492 68.868 0.125 0.000 1.187 221 T HN 0.869 nan 8.240 nan 0.000 0.559 222 H N -0.912 118.171 119.070 0.022 0.000 2.555 222 H HA 0.071 4.627 4.556 -0.000 0.000 0.269 222 H C 0.706 176.035 175.328 0.001 0.000 0.988 222 H CA 1.287 57.341 56.048 0.010 0.000 1.178 222 H CB -0.082 29.686 29.762 0.010 0.000 1.373 222 H HN 0.693 nan 8.280 nan 0.000 0.588 223 D N -0.010 120.311 120.400 -0.133 0.000 2.615 223 D HA 0.128 4.768 4.640 -0.000 0.000 0.259 223 D C 0.498 176.728 176.300 -0.116 0.000 0.999 223 D CA 0.414 54.294 54.000 -0.201 0.000 0.938 223 D CB 0.943 41.748 40.800 0.010 0.000 1.121 223 D HN 0.311 nan 8.370 nan 0.000 0.487 224 R N -0.484 119.976 120.500 -0.068 0.000 2.950 224 R HA 0.650 4.990 4.340 -0.000 0.000 0.253 224 R C -0.712 175.512 176.300 -0.127 0.000 1.168 224 R CA -0.936 55.119 56.100 -0.076 0.000 1.014 224 R CB 1.325 31.590 30.300 -0.059 0.000 1.228 224 R HN -0.094 nan 8.270 nan 0.000 0.487 225 L N 0.751 121.897 121.223 -0.129 0.000 2.322 225 L HA 0.525 4.865 4.340 -0.000 0.000 0.281 225 L C -0.837 175.776 176.870 -0.428 0.000 1.014 225 L CA -0.885 53.797 54.840 -0.263 0.000 0.815 225 L CB 1.910 43.949 42.059 -0.034 0.000 1.247 225 L HN 0.533 nan 8.230 nan 0.000 0.421 226 C N 2.993 121.750 119.300 -0.906 0.000 2.408 226 C HA 0.630 5.090 4.460 -0.000 0.000 0.321 226 C C -0.471 173.922 174.990 -0.994 0.000 1.245 226 C CA -0.731 57.725 59.018 -0.937 0.000 1.523 226 C CB 0.538 27.361 27.740 -1.528 0.000 2.178 226 C HN 0.481 nan 8.230 nan 0.000 0.488 227 F N 2.338 122.165 119.950 -0.206 0.000 2.445 227 F HA 0.454 4.981 4.527 -0.000 0.000 0.348 227 F C 0.038 175.828 175.800 -0.016 0.000 1.125 227 F CA -0.718 57.247 58.000 -0.058 0.000 0.983 227 F CB 1.128 40.120 39.000 -0.013 0.000 1.198 227 F HN 0.212 nan 8.300 nan 0.000 0.436 228 V N 5.413 125.429 119.914 0.170 0.000 2.364 228 V HA 0.445 4.565 4.120 -0.000 0.000 0.272 228 V C 0.075 176.307 176.094 0.231 0.000 1.036 228 V CA -0.274 62.090 62.300 0.107 0.000 0.880 228 V CB 0.937 32.767 31.823 0.012 0.000 0.991 228 V HN 0.724 nan 8.190 nan 0.000 0.460 229 M N 3.641 123.428 119.600 0.312 0.000 2.591 229 M HA 0.484 4.964 4.480 -0.000 0.000 0.306 229 M C 0.003 176.587 176.300 0.473 0.000 1.190 229 M CA -0.732 54.790 55.300 0.371 0.000 0.889 229 M CB 2.196 34.985 32.600 0.315 0.000 1.728 229 M HN 0.761 nan 8.290 nan 0.000 0.458 230 E N 0.998 121.424 120.200 0.378 0.000 2.442 230 E HA -0.045 4.305 4.350 -0.000 0.000 0.262 230 E C -1.659 175.111 176.600 0.284 0.000 1.004 230 E CA 0.150 56.685 56.400 0.226 0.000 0.928 230 E CB 0.558 30.345 29.700 0.146 0.000 0.937 230 E HN 0.568 nan 8.360 nan 0.000 0.446 231 Y N 2.279 122.612 120.300 0.054 0.000 2.326 231 Y HA 0.438 4.987 4.550 -0.000 0.000 0.331 231 Y C -0.470 175.512 175.900 0.138 0.000 0.962 231 Y CA -0.982 57.192 58.100 0.123 0.000 1.167 231 Y CB 1.140 39.666 38.460 0.110 0.000 1.148 231 Y HN 0.781 nan 8.280 nan 0.000 0.463 232 A N 4.414 127.056 122.820 -0.297 0.000 2.524 232 A HA 0.095 4.415 4.320 -0.000 0.000 0.250 232 A C 0.346 177.700 177.584 -0.384 0.000 1.078 232 A CA 0.293 52.176 52.037 -0.257 0.000 0.761 232 A CB -0.362 18.523 19.000 -0.191 0.000 1.012 232 A HN 0.952 nan 8.150 nan 0.000 0.500 233 N N 1.541 120.190 118.700 -0.085 0.000 2.275 233 N HA 0.248 4.988 4.740 -0.000 0.000 0.236 233 N C 0.718 176.230 175.510 0.003 0.000 1.154 233 N CA 0.297 53.374 53.050 0.045 0.000 0.866 233 N CB 0.721 39.245 38.487 0.061 0.000 1.093 233 N HN 0.496 nan 8.380 nan 0.000 0.515 234 G N -0.508 108.225 108.800 -0.112 0.000 3.371 234 G HA2 0.514 4.474 3.960 -0.000 0.000 0.248 234 G HA3 0.514 4.474 3.960 -0.000 0.000 0.248 234 G C 0.600 175.147 174.900 -0.589 0.000 1.161 234 G CA -0.141 44.794 45.100 -0.275 0.000 0.796 234 G HN 0.618 nan 8.290 nan 0.000 0.539 235 G N 0.296 108.836 108.800 -0.433 0.000 2.746 235 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.685 235 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.685 235 G C -0.344 174.555 174.900 -0.002 0.000 1.350 235 G CA -0.564 44.359 45.100 -0.295 0.000 0.837 235 G HN 0.511 nan 8.290 nan 0.000 0.564 236 E N 0.939 121.173 120.200 0.056 0.000 2.266 236 E HA 0.429 4.779 4.350 -0.000 0.000 0.277 236 E C 1.362 178.085 176.600 0.204 0.000 1.018 236 E CA -0.941 55.548 56.400 0.149 0.000 0.840 236 E CB 1.940 31.770 29.700 0.218 0.000 1.082 236 E HN 0.406 nan 8.360 nan 0.000 0.395 237 L N 1.752 123.093 121.223 0.197 0.000 2.013 237 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 237 L C 2.289 179.241 176.870 0.136 0.000 1.073 237 L CA 1.712 56.663 54.840 0.184 0.000 0.753 237 L CB -0.441 41.656 42.059 0.063 0.000 0.890 237 L HN 0.659 nan 8.230 nan 0.000 0.432 238 F N 0.617 120.592 119.950 0.042 0.000 2.065 238 F HA -0.371 4.156 4.527 -0.000 0.000 0.298 238 F C 2.363 178.172 175.800 0.016 0.000 1.112 238 F CA 2.057 60.064 58.000 0.012 0.000 1.212 238 F CB -0.943 38.083 39.000 0.044 0.000 0.975 238 F HN 0.082 nan 8.300 nan 0.000 0.476 239 F N 1.019 120.688 119.950 -0.468 0.000 2.120 239 F HA -0.263 4.264 4.527 -0.000 0.000 0.300 239 F C 2.635 178.152 175.800 -0.472 0.000 1.095 239 F CA 2.418 60.070 58.000 -0.580 0.000 1.249 239 F CB -0.933 37.891 39.000 -0.293 0.000 0.995 239 F HN 0.108 nan 8.300 nan 0.000 0.480 240 H N -0.268 118.626 119.070 -0.292 0.000 2.299 240 H HA -0.106 4.450 4.556 -0.000 0.000 0.302 240 H C 2.302 177.411 175.328 -0.365 0.000 1.078 240 H CA 1.614 57.462 56.048 -0.333 0.000 1.323 240 H CB -0.967 28.792 29.762 -0.004 0.000 1.381 240 H HN 0.338 nan 8.280 nan 0.000 0.498 241 L N 1.438 122.485 121.223 -0.294 0.000 1.963 241 L HA -0.252 4.087 4.340 -0.000 0.000 0.220 241 L C 2.710 179.261 176.870 -0.531 0.000 1.076 241 L CA 2.499 56.917 54.840 -0.702 0.000 0.772 241 L CB -1.192 40.493 42.059 -0.624 0.000 0.892 241 L HN 0.342 nan 8.230 nan 0.000 0.435 242 S N -0.619 114.761 115.700 -0.534 0.000 2.420 242 S HA -0.239 4.231 4.470 -0.000 0.000 0.237 242 S C 1.892 176.256 174.600 -0.394 0.000 1.023 242 S CA 1.128 59.056 58.200 -0.454 0.000 0.991 242 S CB -0.787 62.066 63.200 -0.580 0.000 0.792 242 S HN 0.593 nan 8.310 nan 0.000 0.488 243 R N 0.983 121.195 120.500 -0.481 0.000 2.340 243 R HA 0.199 4.539 4.340 -0.000 0.000 0.215 243 R C 0.692 176.840 176.300 -0.255 0.000 1.017 243 R CA 0.671 56.535 56.100 -0.393 0.000 1.111 243 R CB -0.109 29.864 30.300 -0.544 0.000 1.049 243 R HN 0.685 nan 8.270 nan 0.000 0.490 244 E N -0.927 119.132 120.200 -0.236 0.000 2.673 244 E HA 0.022 4.372 4.350 -0.000 0.000 0.215 244 E C 0.401 176.908 176.600 -0.155 0.000 0.935 244 E CA -0.097 56.212 56.400 -0.153 0.000 1.341 244 E CB 0.609 30.264 29.700 -0.076 0.000 1.277 244 E HN 0.049 nan 8.360 nan 0.000 0.667 245 R N 0.508 120.884 120.500 -0.206 0.000 3.075 245 R HA -0.227 4.112 4.340 -0.000 0.000 0.235 245 R C -0.649 175.523 176.300 -0.214 0.000 0.799 245 R CA 2.234 58.226 56.100 -0.180 0.000 1.783 245 R CB -1.316 28.915 30.300 -0.115 0.000 1.344 245 R HN 0.100 nan 8.270 nan 0.000 0.587 246 V N -0.958 118.842 119.914 -0.191 0.000 3.188 246 V HA 0.682 4.802 4.120 -0.000 0.000 0.305 246 V C -0.646 175.422 176.094 -0.043 0.000 1.232 246 V CA -0.546 61.647 62.300 -0.179 0.000 1.043 246 V CB 1.805 33.569 31.823 -0.098 0.000 1.068 246 V HN 0.096 nan 8.190 nan 0.000 0.439 247 F N 0.204 120.131 119.950 -0.038 0.000 2.458 247 F HA 0.622 5.149 4.527 -0.000 0.000 0.330 247 F C 0.980 176.766 175.800 -0.023 0.000 1.082 247 F CA -0.954 57.037 58.000 -0.016 0.000 0.995 247 F CB 1.709 40.744 39.000 0.058 0.000 1.170 247 F HN 0.472 nan 8.300 nan 0.000 0.478 248 T N 2.092 116.746 114.554 0.166 0.000 2.937 248 T HA -0.019 4.330 4.350 -0.000 0.000 0.316 248 T C 1.425 176.166 174.700 0.068 0.000 1.079 248 T CA 0.109 62.243 62.100 0.056 0.000 1.131 248 T CB 0.325 69.186 68.868 -0.013 0.000 1.000 248 T HN 0.580 nan 8.240 nan 0.000 0.549 249 E N 1.465 121.697 120.200 0.054 0.000 2.267 249 E HA -0.155 4.195 4.350 -0.000 0.000 0.197 249 E C 1.788 178.449 176.600 0.102 0.000 0.998 249 E CA 0.739 57.202 56.400 0.104 0.000 0.830 249 E CB 0.175 29.939 29.700 0.107 0.000 0.751 249 E HN 0.504 nan 8.360 nan 0.000 0.491 250 E N 0.257 120.458 120.200 0.002 0.000 2.230 250 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 250 E C 1.901 178.468 176.600 -0.055 0.000 0.987 250 E CA 0.260 56.632 56.400 -0.047 0.000 0.841 250 E CB 0.100 29.743 29.700 -0.096 0.000 0.783 250 E HN 0.148 nan 8.360 nan 0.000 0.481 251 R N 0.310 120.753 120.500 -0.096 0.000 2.057 251 R HA 0.007 4.347 4.340 -0.000 0.000 0.229 251 R C 2.207 178.438 176.300 -0.116 0.000 1.136 251 R CA 0.991 56.933 56.100 -0.263 0.000 0.952 251 R CB -0.251 29.820 30.300 -0.381 0.000 0.848 251 R HN 0.078 nan 8.270 nan 0.000 0.430 252 A N 1.279 124.171 122.820 0.121 0.000 1.870 252 A HA -0.338 3.982 4.320 -0.000 0.000 0.219 252 A C 2.551 180.278 177.584 0.237 0.000 1.224 252 A CA 3.254 55.448 52.037 0.261 0.000 0.650 252 A CB -1.209 17.913 19.000 0.203 0.000 0.836 252 A HN 0.502 nan 8.150 nan 0.000 0.454 253 R N -1.433 119.233 120.500 0.277 0.000 2.133 253 R HA -0.257 4.083 4.340 -0.000 0.000 0.245 253 R C 2.183 178.607 176.300 0.207 0.000 1.137 253 R CA 2.445 58.749 56.100 0.339 0.000 0.947 253 R CB -1.989 28.397 30.300 0.144 0.000 0.865 253 R HN 0.861 nan 8.270 nan 0.000 0.437 254 F N 0.239 120.111 119.950 -0.130 0.000 2.091 254 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 254 F C 2.209 177.882 175.800 -0.212 0.000 1.103 254 F CA 1.803 59.652 58.000 -0.252 0.000 1.228 254 F CB -0.292 38.420 39.000 -0.480 0.000 0.984 254 F HN 0.337 nan 8.300 nan 0.000 0.477 255 Y N 0.273 120.615 120.300 0.071 0.000 2.220 255 Y HA 0.051 4.600 4.550 -0.000 0.000 0.291 255 Y C 2.760 178.619 175.900 -0.069 0.000 1.129 255 Y CA 0.871 58.941 58.100 -0.051 0.000 1.161 255 Y CB -1.484 37.033 38.460 0.094 0.000 0.997 255 Y HN 0.098 nan 8.280 nan 0.000 0.522 256 G N -0.401 108.537 108.800 0.231 0.000 2.422 256 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 256 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 256 G C 1.927 176.932 174.900 0.175 0.000 1.146 256 G CA 1.051 46.303 45.100 0.252 0.000 0.769 256 G HN 0.467 nan 8.290 nan 0.000 0.547 257 A N 0.965 123.853 122.820 0.114 0.000 1.898 257 A HA -0.000 4.319 4.320 -0.000 0.000 0.216 257 A C 2.153 179.687 177.584 -0.084 0.000 1.181 257 A CA 1.760 53.787 52.037 -0.017 0.000 0.620 257 A CB -0.340 18.527 19.000 -0.223 0.000 0.819 257 A HN 0.447 nan 8.150 nan 0.000 0.442 258 E N -0.387 119.571 120.200 -0.403 0.000 2.153 258 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 258 E C 1.819 178.186 176.600 -0.387 0.000 0.988 258 E CA 1.053 56.938 56.400 -0.857 0.000 0.811 258 E CB -0.258 28.394 29.700 -1.748 0.000 0.746 258 E HN 0.716 nan 8.360 nan 0.000 0.466 259 I N 0.575 121.033 120.570 -0.187 0.000 2.233 259 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 259 I C 2.336 178.453 176.117 0.001 0.000 1.093 259 I CA 0.597 61.850 61.300 -0.079 0.000 1.380 259 I CB -0.095 37.887 38.000 -0.030 0.000 1.067 259 I HN -0.050 nan 8.210 nan 0.000 0.413 260 V N 0.081 120.052 119.914 0.096 0.000 2.392 260 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 260 V C 2.597 178.769 176.094 0.130 0.000 1.059 260 V CA 2.202 64.607 62.300 0.174 0.000 1.051 260 V CB -0.701 31.163 31.823 0.070 0.000 0.658 260 V HN 0.468 nan 8.190 nan 0.000 0.455 261 S N -0.210 115.614 115.700 0.207 0.000 2.356 261 S HA -0.197 4.273 4.470 -0.000 0.000 0.223 261 S C 2.158 176.882 174.600 0.206 0.000 1.032 261 S CA 1.691 60.084 58.200 0.322 0.000 1.005 261 S CB -0.321 63.226 63.200 0.577 0.000 0.867 261 S HN 0.628 nan 8.310 nan 0.000 0.449 262 A N 1.605 124.394 122.820 -0.053 0.000 1.858 262 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 262 A C 2.263 179.667 177.584 -0.300 0.000 1.190 262 A CA 1.568 53.269 52.037 -0.560 0.000 0.617 262 A CB -0.969 17.776 19.000 -0.425 0.000 0.827 262 A HN 0.575 nan 8.150 nan 0.000 0.443 263 L N -0.696 120.357 121.223 -0.284 0.000 2.042 263 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 263 L C 2.695 179.293 176.870 -0.453 0.000 1.076 263 L CA 1.915 56.460 54.840 -0.491 0.000 0.749 263 L CB -0.583 41.026 42.059 -0.750 0.000 0.893 263 L HN 0.673 nan 8.230 nan 0.000 0.432 264 E N -0.331 119.806 120.200 -0.106 0.000 2.085 264 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 264 E C 2.212 178.847 176.600 0.059 0.000 0.994 264 E CA 1.494 57.905 56.400 0.017 0.000 0.801 264 E CB -0.205 29.524 29.700 0.048 0.000 0.743 264 E HN 0.433 nan 8.360 nan 0.000 0.453 265 Y N 1.024 121.301 120.300 -0.039 0.000 2.133 265 Y HA -0.149 4.401 4.550 -0.000 0.000 0.287 265 Y C 2.022 177.925 175.900 0.006 0.000 1.134 265 Y CA 1.688 59.800 58.100 0.020 0.000 1.133 265 Y CB -0.358 38.159 38.460 0.095 0.000 0.987 265 Y HN 0.031 nan 8.280 nan 0.000 0.502 266 L N -0.922 120.260 121.223 -0.068 0.000 2.046 266 L HA -0.289 4.051 4.340 -0.000 0.000 0.208 266 L C 2.367 179.261 176.870 0.040 0.000 1.077 266 L CA 1.816 56.618 54.840 -0.063 0.000 0.747 266 L CB -0.761 41.311 42.059 0.020 0.000 0.896 266 L HN 0.370 nan 8.230 nan 0.000 0.432 267 H N -1.179 117.852 119.070 -0.064 0.000 2.457 267 H HA -0.106 4.450 4.556 -0.000 0.000 0.294 267 H C 2.509 177.811 175.328 -0.043 0.000 1.064 267 H CA 0.904 56.934 56.048 -0.031 0.000 1.330 267 H CB 0.156 29.941 29.762 0.037 0.000 1.395 267 H HN 0.428 nan 8.280 nan 0.000 0.541 268 S N 0.996 116.717 115.700 0.034 0.000 2.447 268 S HA -0.073 4.397 4.470 -0.000 0.000 0.233 268 S C 1.672 176.225 174.600 -0.078 0.000 1.006 268 S CA 0.582 58.767 58.200 -0.024 0.000 0.957 268 S CB 0.086 63.251 63.200 -0.058 0.000 0.773 268 S HN 0.279 nan 8.310 nan 0.000 0.507 269 R N 1.237 121.657 120.500 -0.133 0.000 2.586 269 R HA 0.216 4.556 4.340 -0.000 0.000 0.306 269 R C -0.276 175.991 176.300 -0.055 0.000 1.079 269 R CA 0.176 56.204 56.100 -0.119 0.000 1.083 269 R CB -0.909 29.276 30.300 -0.191 0.000 1.306 269 R HN 0.346 nan 8.270 nan 0.000 0.567 270 D N 0.723 121.108 120.400 -0.025 0.000 2.792 270 D HA -0.151 4.489 4.640 -0.000 0.000 0.231 270 D C -0.838 175.447 176.300 -0.024 0.000 1.160 270 D CA 0.744 54.730 54.000 -0.023 0.000 0.697 270 D CB -0.562 40.224 40.800 -0.024 0.000 1.070 270 D HN -0.023 nan 8.370 nan 0.000 0.426 271 V N 0.917 120.831 119.914 -0.000 0.000 2.398 271 V HA 0.356 4.476 4.120 -0.000 0.000 0.286 271 V C 0.670 176.800 176.094 0.061 0.000 1.026 271 V CA -0.754 61.558 62.300 0.019 0.000 0.868 271 V CB 2.114 33.956 31.823 0.031 0.000 0.982 271 V HN -0.072 nan 8.190 nan 0.000 0.443 272 V N 5.490 125.413 119.914 0.015 0.000 2.407 272 V HA 0.194 4.314 4.120 -0.000 0.000 0.278 272 V C 0.473 176.617 176.094 0.084 0.000 1.037 272 V CA -0.165 62.146 62.300 0.018 0.000 0.900 272 V CB 1.227 33.038 31.823 -0.020 0.000 0.983 272 V HN 0.887 nan 8.190 nan 0.000 0.459 273 Y N 4.404 124.709 120.300 0.009 0.000 2.286 273 Y HA -0.045 4.505 4.550 -0.000 0.000 0.293 273 Y C 2.035 177.928 175.900 -0.012 0.000 1.124 273 Y CA 1.386 59.475 58.100 -0.018 0.000 1.178 273 Y CB 0.028 38.464 38.460 -0.040 0.000 1.010 273 Y HN 0.713 nan 8.280 nan 0.000 0.536 274 R N -1.287 119.246 120.500 0.055 0.000 4.070 274 R HA -0.281 4.058 4.340 -0.000 0.000 0.439 274 R C -0.314 176.014 176.300 0.047 0.000 0.831 274 R CA 1.803 57.947 56.100 0.072 0.000 1.684 274 R CB -1.923 28.355 30.300 -0.037 0.000 2.331 274 R HN 0.328 nan 8.270 nan 0.000 0.477 275 D N 0.230 120.599 120.400 -0.053 0.000 2.755 275 D HA 0.210 4.850 4.640 -0.000 0.000 0.257 275 D C -0.447 176.011 176.300 0.264 0.000 1.291 275 D CA -0.132 53.889 54.000 0.035 0.000 0.836 275 D CB 0.361 41.053 40.800 -0.181 0.000 1.059 275 D HN 0.060 nan 8.370 nan 0.000 0.486 276 I N 2.553 123.284 120.570 0.268 0.000 2.363 276 I HA 0.194 4.364 4.170 -0.000 0.000 0.292 276 I C 0.432 176.610 176.117 0.102 0.000 1.075 276 I CA -0.129 61.267 61.300 0.160 0.000 1.333 276 I CB -0.671 37.371 38.000 0.069 0.000 1.415 276 I HN 0.102 nan 8.210 nan 0.000 0.502 277 K N 4.191 124.637 120.400 0.076 0.000 2.598 277 K HA 0.246 4.565 4.320 -0.000 0.000 0.271 277 K C 0.125 176.747 176.600 0.038 0.000 0.947 277 K CA -0.884 55.434 56.287 0.052 0.000 0.854 277 K CB 1.249 33.795 32.500 0.076 0.000 1.401 277 K HN 0.083 nan 8.250 nan 0.000 0.415 278 L N 1.680 122.921 121.223 0.030 0.000 2.103 278 L HA -0.243 4.097 4.340 -0.000 0.000 0.215 278 L C 1.600 178.508 176.870 0.063 0.000 1.080 278 L CA 2.199 57.067 54.840 0.048 0.000 0.764 278 L CB -0.563 41.533 42.059 0.061 0.000 0.890 278 L HN 0.829 nan 8.230 nan 0.000 0.435 279 E N -0.696 119.529 120.200 0.042 0.000 2.204 279 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 279 E C 1.498 178.106 176.600 0.013 0.000 0.989 279 E CA 1.184 57.601 56.400 0.029 0.000 0.824 279 E CB -0.466 29.235 29.700 0.002 0.000 0.756 279 E HN 0.538 nan 8.360 nan 0.000 0.477 280 N N -0.116 118.582 118.700 -0.003 0.000 2.370 280 N HA 0.123 4.863 4.740 -0.000 0.000 0.198 280 N C -0.758 174.719 175.510 -0.055 0.000 1.156 280 N CA 0.191 53.205 53.050 -0.060 0.000 0.839 280 N CB 0.237 38.718 38.487 -0.010 0.000 0.989 280 N HN 0.090 nan 8.380 nan 0.000 0.468 281 L N 0.480 121.696 121.223 -0.013 0.000 2.322 281 L HA 0.538 4.878 4.340 -0.000 0.000 0.281 281 L C -0.159 176.715 176.870 0.006 0.000 1.014 281 L CA -0.352 54.479 54.840 -0.015 0.000 0.815 281 L CB 1.477 43.528 42.059 -0.014 0.000 1.247 281 L HN -0.074 nan 8.230 nan 0.000 0.421 282 M N 3.447 123.040 119.600 -0.011 0.000 2.719 282 M HA 0.605 5.084 4.480 -0.000 0.000 0.291 282 M C -1.116 175.187 176.300 0.005 0.000 1.264 282 M CA -0.772 54.529 55.300 0.001 0.000 0.811 282 M CB 2.911 35.482 32.600 -0.049 0.000 1.756 282 M HN 0.373 nan 8.290 nan 0.000 0.464 283 L N 0.986 122.216 121.223 0.011 0.000 2.346 283 L HA 0.437 4.777 4.340 -0.000 0.000 0.274 283 L C -0.691 176.176 176.870 -0.006 0.000 1.007 283 L CA -0.957 53.898 54.840 0.025 0.000 0.818 283 L CB 1.928 43.991 42.059 0.006 0.000 1.284 283 L HN 0.700 nan 8.230 nan 0.000 0.424 284 D N 0.855 121.284 120.400 0.049 0.000 2.451 284 D HA 0.110 4.750 4.640 -0.000 0.000 0.259 284 D C 0.892 177.193 176.300 0.002 0.000 1.201 284 D CA -0.708 53.310 54.000 0.030 0.000 1.028 284 D CB 0.597 41.449 40.800 0.087 0.000 1.095 284 D HN 0.540 nan 8.370 nan 0.000 0.539 285 K N -0.609 119.796 120.400 0.008 0.000 2.173 285 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 285 K C 0.147 176.727 176.600 -0.034 0.000 1.046 285 K CA 1.557 57.841 56.287 -0.006 0.000 0.929 285 K CB -0.389 32.120 32.500 0.014 0.000 0.720 285 K HN 0.323 nan 8.250 nan 0.000 0.453 286 D N -0.116 120.288 120.400 0.005 0.000 2.328 286 D HA 0.084 4.724 4.640 -0.000 0.000 0.221 286 D C 1.018 177.245 176.300 -0.121 0.000 1.072 286 D CA 0.847 54.833 54.000 -0.022 0.000 0.850 286 D CB 0.912 41.769 40.800 0.095 0.000 0.922 286 D HN 0.578 nan 8.370 nan 0.000 0.516 287 G N 0.696 109.419 108.800 -0.128 0.000 2.194 287 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.236 287 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.236 287 G C 0.302 175.209 174.900 0.011 0.000 0.987 287 G CA -0.361 44.632 45.100 -0.178 0.000 0.635 287 G HN 0.374 nan 8.290 nan 0.000 0.520 288 H N 0.178 119.360 119.070 0.187 0.000 2.582 288 H HA 0.420 4.976 4.556 -0.000 0.000 0.345 288 H C 0.963 176.423 175.328 0.220 0.000 1.104 288 H CA -0.160 56.062 56.048 0.289 0.000 1.390 288 H CB 1.092 31.032 29.762 0.297 0.000 1.461 288 H HN 0.209 nan 8.280 nan 0.000 0.551 289 I N 2.883 123.651 120.570 0.329 0.000 2.634 289 I HA -0.038 4.132 4.170 -0.000 0.000 0.284 289 I C 0.295 176.538 176.117 0.209 0.000 1.124 289 I CA 0.304 61.698 61.300 0.156 0.000 1.417 289 I CB 0.321 38.316 38.000 -0.007 0.000 1.396 289 I HN 0.198 nan 8.210 nan 0.000 0.571 290 K N 7.902 128.369 120.400 0.111 0.000 2.579 290 K HA 0.457 4.777 4.320 -0.000 0.000 0.250 290 K C -0.838 175.776 176.600 0.023 0.000 0.952 290 K CA -0.541 55.806 56.287 0.099 0.000 0.857 290 K CB 1.782 34.320 32.500 0.063 0.000 1.123 290 K HN 0.485 nan 8.250 nan 0.000 0.433 291 I N 2.411 122.983 120.570 0.004 0.000 2.363 291 I HA 0.031 4.200 4.170 -0.000 0.000 0.292 291 I C 1.033 177.120 176.117 -0.050 0.000 1.075 291 I CA 0.282 61.540 61.300 -0.070 0.000 1.333 291 I CB 0.885 38.769 38.000 -0.192 0.000 1.415 291 I HN 0.322 nan 8.210 nan 0.000 0.502 292 T N 4.435 118.926 114.554 -0.105 0.000 2.847 292 T HA 0.100 4.450 4.350 -0.000 0.000 0.279 292 T C 0.098 174.682 174.700 -0.194 0.000 0.984 292 T CA -0.241 61.704 62.100 -0.260 0.000 0.988 292 T CB 0.724 69.231 68.868 -0.601 0.000 1.040 292 T HN 0.511 nan 8.240 nan 0.000 0.528 293 D N 1.899 122.116 120.400 -0.306 0.000 2.795 293 D HA 0.364 5.003 4.640 -0.000 0.000 0.335 293 D C -1.242 175.089 176.300 0.053 0.000 1.262 293 D CA -0.222 53.745 54.000 -0.054 0.000 0.885 293 D CB -0.446 40.404 40.800 0.084 0.000 1.047 293 D HN 0.449 nan 8.370 nan 0.000 0.500 294 F N -2.083 117.865 119.950 -0.003 0.000 2.835 294 F HA 0.380 4.907 4.527 -0.000 0.000 0.332 294 F C -0.941 174.895 175.800 0.060 0.000 1.127 294 F CA -1.614 56.381 58.000 -0.008 0.000 0.890 294 F CB 0.011 39.035 39.000 0.040 0.000 1.480 294 F HN -0.070 nan 8.300 nan 0.000 0.466 295 G N 1.407 110.401 108.800 0.323 0.000 2.420 295 G HA2 0.867 4.826 3.960 -0.000 0.000 0.331 295 G HA3 0.867 4.826 3.960 -0.000 0.000 0.331 295 G C -0.055 175.017 174.900 0.286 0.000 1.168 295 G CA -0.374 44.865 45.100 0.232 0.000 0.936 295 G HN 1.755 nan 8.290 nan 0.000 0.479 314 P HA 0.461 nan 4.420 nan 0.000 0.280 314 P C -0.265 177.163 177.300 0.213 0.000 1.244 314 P CA -0.489 62.646 63.100 0.059 0.000 0.784 314 P CB 0.633 32.307 31.700 -0.043 0.000 0.913 315 E N 1.302 121.616 120.200 0.191 0.000 2.354 315 E HA 0.073 4.422 4.350 -0.000 0.000 0.269 315 E C -0.851 175.886 176.600 0.229 0.000 1.036 315 E CA 0.071 56.605 56.400 0.224 0.000 0.876 315 E CB 0.474 30.277 29.700 0.172 0.000 1.009 315 E HN 0.439 nan 8.360 nan 0.000 0.416 316 Y N 2.651 123.075 120.300 0.207 0.000 2.747 316 Y HA 0.217 4.767 4.550 -0.000 0.000 0.362 316 Y C 0.080 176.226 175.900 0.410 0.000 1.026 316 Y CA -0.299 57.980 58.100 0.299 0.000 1.135 316 Y CB 0.342 38.952 38.460 0.249 0.000 1.175 316 Y HN 0.309 nan 8.280 nan 0.000 0.643 317 L N 1.716 123.132 121.223 0.321 0.000 2.483 317 L HA 0.283 4.623 4.340 -0.000 0.000 0.275 317 L C 0.877 177.726 176.870 -0.034 0.000 1.220 317 L CA -0.536 54.410 54.840 0.176 0.000 0.833 317 L CB 0.517 42.599 42.059 0.039 0.000 1.102 317 L HN 0.460 nan 8.230 nan 0.000 0.490 318 A N 3.861 126.446 122.820 -0.391 0.000 2.440 318 A HA 0.279 4.599 4.320 -0.000 0.000 0.251 318 A C -1.295 175.791 177.584 -0.830 0.000 1.089 318 A CA -1.217 50.090 52.037 -1.218 0.000 0.779 318 A CB 0.006 18.516 19.000 -0.816 0.000 1.022 318 A HN 0.630 nan 8.150 nan 0.000 0.492 319 P HA -0.271 nan 4.420 nan 0.000 0.216 319 P C 1.032 178.087 177.300 -0.409 0.000 1.154 319 P CA 1.894 64.645 63.100 -0.582 0.000 0.865 319 P CB 0.056 31.442 31.700 -0.524 0.000 0.789 320 E N -0.085 119.886 120.200 -0.382 0.000 2.347 320 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 320 E C 1.885 178.312 176.600 -0.288 0.000 1.008 320 E CA 0.673 56.913 56.400 -0.267 0.000 0.852 320 E CB -1.197 28.383 29.700 -0.201 0.000 0.783 320 E HN 0.129 nan 8.360 nan 0.000 0.505 321 V N 1.484 121.168 119.914 -0.384 0.000 2.407 321 V HA -0.147 3.972 4.120 -0.000 0.000 0.245 321 V C 2.545 178.500 176.094 -0.233 0.000 1.041 321 V CA 1.010 63.049 62.300 -0.436 0.000 1.040 321 V CB -0.394 31.050 31.823 -0.631 0.000 0.671 321 V HN 0.178 nan 8.190 nan 0.000 0.455 322 L N -0.101 121.000 121.223 -0.205 0.000 2.017 322 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 322 L C 2.541 179.396 176.870 -0.024 0.000 1.073 322 L CA 2.145 56.941 54.840 -0.072 0.000 0.745 322 L CB -0.501 41.425 42.059 -0.222 0.000 0.894 322 L HN 0.410 nan 8.230 nan 0.000 0.432 323 E N -0.467 119.657 120.200 -0.126 0.000 2.112 323 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 323 E C 0.772 177.350 176.600 -0.038 0.000 0.979 323 E CA 0.988 57.349 56.400 -0.065 0.000 0.814 323 E CB 0.407 30.038 29.700 -0.115 0.000 0.762 323 E HN 0.386 nan 8.360 nan 0.000 0.460 324 D N -0.382 119.975 120.400 -0.072 0.000 2.527 324 D HA 0.021 4.661 4.640 -0.000 0.000 0.224 324 D C -0.402 175.873 176.300 -0.043 0.000 1.217 324 D CA -0.063 53.907 54.000 -0.049 0.000 0.819 324 D CB 0.383 41.150 40.800 -0.055 0.000 1.061 324 D HN 0.092 nan 8.370 nan 0.000 0.515 325 N N 2.043 120.703 118.700 -0.066 0.000 2.740 325 N HA -0.227 4.513 4.740 -0.000 0.000 0.248 325 N C -1.147 174.351 175.510 -0.021 0.000 1.062 325 N CA 0.475 53.511 53.050 -0.023 0.000 0.704 325 N CB -0.888 37.634 38.487 0.059 0.000 0.968 325 N HN 0.074 nan 8.380 nan 0.000 0.547 326 D N 0.439 120.745 120.400 -0.156 0.000 2.493 326 D HA 0.172 4.812 4.640 -0.000 0.000 0.235 326 D C -0.734 175.458 176.300 -0.180 0.000 1.117 326 D CA -0.371 53.568 54.000 -0.102 0.000 0.930 326 D CB -0.200 40.543 40.800 -0.095 0.000 1.010 326 D HN 0.298 nan 8.370 nan 0.000 0.514 327 Y N 2.013 122.285 120.300 -0.046 0.000 2.735 327 Y HA 0.393 4.943 4.550 -0.000 0.000 0.354 327 Y C 1.378 177.241 175.900 -0.061 0.000 1.288 327 Y CA -0.381 57.689 58.100 -0.050 0.000 1.836 327 Y CB 0.510 38.939 38.460 -0.051 0.000 1.920 327 Y HN 0.317 nan 8.280 nan 0.000 0.438 328 G N 0.256 109.063 108.800 0.011 0.000 2.522 328 G HA2 0.231 4.191 3.960 -0.000 0.000 0.304 328 G HA3 0.231 4.191 3.960 -0.000 0.000 0.304 328 G C 0.660 175.519 174.900 -0.067 0.000 1.210 328 G CA -0.827 44.259 45.100 -0.024 0.000 0.960 328 G HN 0.525 nan 8.290 nan 0.000 0.497 329 R N 0.145 120.556 120.500 -0.148 0.000 2.140 329 R HA -0.220 4.119 4.340 -0.000 0.000 0.250 329 R C 2.807 179.025 176.300 -0.138 0.000 1.150 329 R CA 1.841 57.739 56.100 -0.336 0.000 0.966 329 R CB -0.620 29.462 30.300 -0.363 0.000 0.869 329 R HN 0.488 nan 8.270 nan 0.000 0.445 330 A N 1.344 124.192 122.820 0.047 0.000 1.948 330 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 330 A C 2.451 180.133 177.584 0.164 0.000 1.177 330 A CA 1.951 54.107 52.037 0.198 0.000 0.636 330 A CB -0.988 18.114 19.000 0.170 0.000 0.815 330 A HN 0.315 nan 8.150 nan 0.000 0.449 331 V N -1.952 118.004 119.914 0.069 0.000 2.688 331 V HA -0.250 3.869 4.120 -0.000 0.000 0.256 331 V C 1.622 177.816 176.094 0.166 0.000 1.084 331 V CA 2.576 64.945 62.300 0.116 0.000 1.103 331 V CB -0.827 31.005 31.823 0.016 0.000 0.688 331 V HN 0.428 nan 8.190 nan 0.000 0.480 332 D N -0.262 120.144 120.400 0.010 0.000 2.149 332 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 332 D C 1.796 177.991 176.300 -0.176 0.000 0.972 332 D CA 1.684 55.614 54.000 -0.116 0.000 0.835 332 D CB -0.278 40.380 40.800 -0.237 0.000 0.966 332 D HN 0.740 nan 8.370 nan 0.000 0.476 333 W N 0.559 121.994 121.300 0.226 0.000 2.418 333 W HA -0.064 4.596 4.660 -0.000 0.000 0.292 333 W C 2.401 179.018 176.519 0.163 0.000 1.213 333 W CA -0.203 57.240 57.345 0.163 0.000 1.283 333 W CB -0.391 29.163 29.460 0.156 0.000 1.119 333 W HN 0.066 nan 8.180 nan 0.000 0.542 334 W N 1.428 122.851 121.300 0.205 0.000 2.358 334 W HA -0.141 4.519 4.660 -0.000 0.000 0.303 334 W C 1.872 178.452 176.519 0.101 0.000 1.208 334 W CA 2.108 59.534 57.345 0.135 0.000 1.274 334 W CB -0.977 28.538 29.460 0.092 0.000 1.138 334 W HN -0.042 nan 8.180 nan 0.000 0.515 335 G N 1.536 110.426 108.800 0.151 0.000 2.422 335 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.218 335 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.218 335 G C 1.380 176.259 174.900 -0.035 0.000 1.140 335 G CA 0.994 46.110 45.100 0.027 0.000 0.775 335 G HN 0.303 nan 8.290 nan 0.000 0.545 336 L N 1.514 122.759 121.223 0.036 0.000 2.027 336 L HA 0.185 4.525 4.340 -0.000 0.000 0.206 336 L C 2.742 179.618 176.870 0.011 0.000 1.074 336 L CA 2.376 57.261 54.840 0.075 0.000 0.745 336 L CB -1.015 41.196 42.059 0.252 0.000 0.898 336 L HN 0.132 nan 8.230 nan 0.000 0.433 337 G N -0.938 107.838 108.800 -0.041 0.000 2.421 337 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 337 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 337 G C 1.521 176.296 174.900 -0.209 0.000 1.171 337 G CA 1.095 46.118 45.100 -0.128 0.000 0.775 337 G HN 0.336 nan 8.290 nan 0.000 0.543 338 V N 0.453 120.129 119.914 -0.397 0.000 2.407 338 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 338 V C 2.993 178.949 176.094 -0.230 0.000 1.055 338 V CA 1.391 63.423 62.300 -0.447 0.000 1.049 338 V CB -0.230 31.257 31.823 -0.560 0.000 0.662 338 V HN 0.251 nan 8.190 nan 0.000 0.455 339 V N -0.683 119.151 119.914 -0.134 0.000 2.379 339 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 339 V C 2.252 178.342 176.094 -0.005 0.000 1.044 339 V CA 2.190 64.459 62.300 -0.051 0.000 1.036 339 V CB -0.454 31.365 31.823 -0.007 0.000 0.664 339 V HN 0.460 nan 8.190 nan 0.000 0.453 340 M N -1.693 117.905 119.600 -0.003 0.000 2.349 340 M HA -0.081 4.399 4.480 -0.000 0.000 0.266 340 M C 2.180 178.466 176.300 -0.024 0.000 1.076 340 M CA 1.436 56.736 55.300 -0.001 0.000 1.126 340 M CB -0.388 32.183 32.600 -0.048 0.000 1.392 340 M HN 0.430 nan 8.290 nan 0.000 0.440 341 Y N 1.443 121.644 120.300 -0.165 0.000 2.165 341 Y HA -0.265 4.285 4.550 -0.000 0.000 0.286 341 Y C 2.261 178.061 175.900 -0.167 0.000 1.155 341 Y CA 2.053 60.054 58.100 -0.165 0.000 1.164 341 Y CB -0.233 38.102 38.460 -0.210 0.000 0.978 341 Y HN 0.269 nan 8.280 nan 0.000 0.513 342 E N -0.613 119.668 120.200 0.135 0.000 2.152 342 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 342 E C 2.158 178.724 176.600 -0.056 0.000 0.983 342 E CA 1.050 57.472 56.400 0.036 0.000 0.818 342 E CB -0.139 29.535 29.700 -0.044 0.000 0.758 342 E HN 0.540 nan 8.360 nan 0.000 0.467 343 M N -0.367 119.210 119.600 -0.039 0.000 2.132 343 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 343 M C 2.195 178.476 176.300 -0.031 0.000 1.065 343 M CA 1.495 56.771 55.300 -0.039 0.000 1.122 343 M CB 0.005 32.707 32.600 0.171 0.000 1.365 343 M HN 0.195 nan 8.290 nan 0.000 0.411 344 M N -1.643 117.924 119.600 -0.055 0.000 2.435 344 M HA -0.084 4.395 4.480 -0.000 0.000 0.265 344 M C 1.825 178.033 176.300 -0.154 0.000 1.104 344 M CA 0.746 55.993 55.300 -0.087 0.000 1.140 344 M CB 0.119 32.639 32.600 -0.133 0.000 1.372 344 M HN 0.374 nan 8.290 nan 0.000 0.456 345 C N -0.810 118.360 119.300 -0.216 0.000 2.611 345 C HA 0.408 4.867 4.460 -0.000 0.000 0.282 345 C C 1.808 176.694 174.990 -0.174 0.000 1.321 345 C CA 0.319 59.194 59.018 -0.239 0.000 1.747 345 C CB -0.216 27.285 27.740 -0.397 0.000 2.124 345 C HN 0.784 nan 8.230 nan 0.000 0.531 346 G N 1.532 110.244 108.800 -0.146 0.000 2.175 346 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.244 346 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.244 346 G C 0.025 174.851 174.900 -0.125 0.000 0.982 346 G CA 0.319 45.330 45.100 -0.149 0.000 0.641 346 G HN 0.788 nan 8.290 nan 0.000 0.527 347 R N -1.190 119.239 120.500 -0.119 0.000 2.734 347 R HA 0.772 5.112 4.340 -0.000 0.000 0.271 347 R C -0.341 175.922 176.300 -0.063 0.000 1.021 347 R CA -1.220 54.805 56.100 -0.125 0.000 0.893 347 R CB 0.829 30.850 30.300 -0.465 0.000 1.244 347 R HN 0.127 nan 8.270 nan 0.000 0.464 348 L N 1.459 122.645 121.223 -0.062 0.000 2.476 348 L HA 0.259 4.599 4.340 -0.000 0.000 0.255 348 L C -1.155 175.482 176.870 -0.389 0.000 1.218 348 L CA -1.842 52.827 54.840 -0.284 0.000 0.819 348 L CB 0.655 42.570 42.059 -0.240 0.000 1.119 348 L HN 0.620 nan 8.230 nan 0.000 0.485 349 P HA -0.163 nan 4.420 nan 0.000 0.218 349 P C 0.522 177.532 177.300 -0.484 0.000 1.149 349 P CA 1.669 64.167 63.100 -1.003 0.000 0.817 349 P CB 0.098 30.915 31.700 -1.473 0.000 0.785 350 F N -1.486 118.600 119.950 0.227 0.000 2.850 350 F HA 0.243 4.770 4.527 -0.000 0.000 0.329 350 F C 1.895 177.870 175.800 0.291 0.000 1.182 350 F CA -1.108 57.043 58.000 0.252 0.000 1.270 350 F CB -0.528 38.590 39.000 0.198 0.000 0.979 350 F HN -0.149 nan 8.300 nan 0.000 0.506 351 Y N 0.683 121.108 120.300 0.208 0.000 2.298 351 Y HA -0.309 4.241 4.550 -0.000 0.000 0.287 351 Y C 1.447 177.425 175.900 0.131 0.000 1.164 351 Y CA 2.067 60.258 58.100 0.152 0.000 1.229 351 Y CB -0.805 37.707 38.460 0.087 0.000 0.977 351 Y HN 0.335 nan 8.280 nan 0.000 0.538 352 N N -0.150 118.256 118.700 -0.490 0.000 2.420 352 N HA -0.037 4.703 4.740 -0.000 0.000 0.185 352 N C 0.108 175.545 175.510 -0.122 0.000 1.033 352 N CA -0.098 52.646 53.050 -0.511 0.000 0.879 352 N CB -0.529 37.611 38.487 -0.579 0.000 1.071 352 N HN 0.282 nan 8.380 nan 0.000 0.437 353 Q N 2.200 122.009 119.800 0.015 0.000 2.557 353 Q HA -0.128 4.212 4.340 -0.000 0.000 0.316 353 Q C -0.119 175.902 176.000 0.035 0.000 1.130 353 Q CA 0.300 56.125 55.803 0.036 0.000 1.065 353 Q CB 0.123 28.899 28.738 0.064 0.000 1.014 353 Q HN 0.325 nan 8.270 nan 0.000 0.397 354 D N 1.274 121.683 120.400 0.015 0.000 3.744 354 D HA -0.331 4.309 4.640 -0.000 0.000 0.460 354 D C 0.849 177.228 176.300 0.131 0.000 0.607 354 D CA 2.508 56.533 54.000 0.041 0.000 1.004 354 D CB 0.020 40.828 40.800 0.013 0.000 0.300 354 D HN 0.919 nan 8.370 nan 0.000 0.226 355 H N -1.602 117.451 119.070 -0.028 0.000 1.910 355 H HA 0.140 4.696 4.556 -0.000 0.000 0.125 355 H C 0.653 175.958 175.328 -0.038 0.000 0.921 355 H CA 0.866 56.899 56.048 -0.025 0.000 0.489 355 H CB -0.366 29.393 29.762 -0.005 0.000 0.398 355 H HN 0.309 nan 8.280 nan 0.000 0.281 356 E N 0.822 120.854 120.200 -0.280 0.000 2.494 356 E HA 0.150 4.500 4.350 -0.000 0.000 0.193 356 E C 1.417 177.912 176.600 -0.174 0.000 1.074 356 E CA 0.064 56.274 56.400 -0.318 0.000 0.867 356 E CB 0.338 29.919 29.700 -0.197 0.000 0.924 356 E HN 0.318 nan 8.360 nan 0.000 0.502 357 R N 0.058 120.478 120.500 -0.134 0.000 2.246 357 R HA 0.124 4.464 4.340 -0.000 0.000 0.199 357 R C 1.940 178.147 176.300 -0.154 0.000 0.984 357 R CA 0.061 56.091 56.100 -0.117 0.000 1.015 357 R CB 0.068 30.297 30.300 -0.119 0.000 0.930 357 R HN 0.169 nan 8.270 nan 0.000 0.475 358 L N 0.041 121.172 121.223 -0.153 0.000 2.064 358 L HA -0.289 4.051 4.340 -0.000 0.000 0.216 358 L C 2.120 178.907 176.870 -0.138 0.000 1.077 358 L CA 1.584 56.314 54.840 -0.182 0.000 0.766 358 L CB -0.438 41.536 42.059 -0.142 0.000 0.890 358 L HN 0.203 nan 8.230 nan 0.000 0.435 359 F N 1.282 121.122 119.950 -0.184 0.000 2.069 359 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 359 F C 2.314 178.030 175.800 -0.140 0.000 1.113 359 F CA 2.180 60.094 58.000 -0.143 0.000 1.214 359 F CB -0.023 38.902 39.000 -0.126 0.000 0.978 359 F HN 0.070 nan 8.300 nan 0.000 0.474 360 E N 0.341 120.509 120.200 -0.054 0.000 2.216 360 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 360 E C 2.224 178.684 176.600 -0.233 0.000 0.988 360 E CA 0.958 57.274 56.400 -0.140 0.000 0.834 360 E CB -0.427 29.252 29.700 -0.035 0.000 0.772 360 E HN 0.436 nan 8.360 nan 0.000 0.479 361 L N 0.263 121.281 121.223 -0.340 0.000 2.023 361 L HA -0.080 4.259 4.340 -0.000 0.000 0.205 361 L C 2.311 179.001 176.870 -0.300 0.000 1.073 361 L CA 1.038 55.527 54.840 -0.585 0.000 0.745 361 L CB -0.386 40.886 42.059 -1.312 0.000 0.900 361 L HN 0.131 nan 8.230 nan 0.000 0.435 362 I N -0.116 120.370 120.570 -0.139 0.000 2.208 362 I HA -0.328 3.842 4.170 -0.000 0.000 0.245 362 I C 2.420 178.511 176.117 -0.043 0.000 1.097 362 I CA 1.487 62.874 61.300 0.146 0.000 1.363 362 I CB -0.178 37.863 38.000 0.069 0.000 1.051 362 I HN 0.229 nan 8.210 nan 0.000 0.413 363 L N -0.727 120.350 121.223 -0.243 0.000 2.156 363 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 363 L C 1.902 178.689 176.870 -0.138 0.000 1.095 363 L CA 1.264 55.945 54.840 -0.265 0.000 0.770 363 L CB -0.071 41.724 42.059 -0.440 0.000 0.914 363 L HN 0.296 nan 8.230 nan 0.000 0.439 364 M N -2.142 117.396 119.600 -0.102 0.000 2.241 364 M HA 0.161 4.641 4.480 -0.000 0.000 0.374 364 M C -0.155 176.145 176.300 0.001 0.000 0.922 364 M CA -0.108 55.164 55.300 -0.045 0.000 1.031 364 M CB 1.136 33.700 32.600 -0.060 0.000 1.864 364 M HN -0.126 nan 8.290 nan 0.000 0.636 365 E N 2.859 123.077 120.200 0.030 0.000 2.231 365 E HA 0.212 4.561 4.350 -0.000 0.000 0.277 365 E C -0.578 176.157 176.600 0.225 0.000 0.999 365 E CA -0.392 56.066 56.400 0.097 0.000 0.827 365 E CB 0.899 30.599 29.700 0.001 0.000 1.101 365 E HN 0.276 nan 8.360 nan 0.000 0.393 366 E N 4.101 124.400 120.200 0.164 0.000 2.316 366 E HA 0.238 4.588 4.350 -0.000 0.000 0.275 366 E C -0.275 176.383 176.600 0.096 0.000 1.029 366 E CA -0.364 56.112 56.400 0.127 0.000 0.871 366 E CB 0.757 30.503 29.700 0.075 0.000 1.022 366 E HN 0.434 nan 8.360 nan 0.000 0.418 367 I N 3.004 123.564 120.570 -0.017 0.000 2.441 367 I HA 0.165 4.335 4.170 -0.000 0.000 0.287 367 I C 0.596 176.379 176.117 -0.557 0.000 1.049 367 I CA -0.343 60.791 61.300 -0.277 0.000 1.381 367 I CB 0.708 38.506 38.000 -0.336 0.000 1.409 367 I HN 0.553 nan 8.210 nan 0.000 0.523 368 R N 5.847 126.055 120.500 -0.486 0.000 2.474 368 R HA 0.585 4.924 4.340 -0.000 0.000 0.295 368 R C -1.599 174.331 176.300 -0.618 0.000 0.980 368 R CA -0.339 55.465 56.100 -0.494 0.000 0.934 368 R CB 0.950 31.163 30.300 -0.145 0.000 1.101 368 R HN 0.322 nan 8.270 nan 0.000 0.469 369 F N 3.529 123.484 119.950 0.008 0.000 2.480 369 F HA 0.489 5.016 4.527 -0.000 0.000 0.329 369 F C -1.636 174.101 175.800 -0.105 0.000 1.091 369 F CA -2.646 55.292 58.000 -0.103 0.000 0.972 369 F CB 1.020 39.938 39.000 -0.137 0.000 1.150 369 F HN 0.471 nan 8.300 nan 0.000 0.467 370 P HA 0.154 nan 4.420 nan 0.000 0.270 370 P C 0.434 177.739 177.300 0.008 0.000 1.221 370 P CA -0.157 62.928 63.100 -0.024 0.000 0.788 370 P CB 0.756 32.403 31.700 -0.089 0.000 0.904 371 R N -0.382 120.119 120.500 0.001 0.000 2.161 371 R HA -0.018 4.321 4.340 -0.000 0.000 0.213 371 R C 1.737 178.029 176.300 -0.012 0.000 1.055 371 R CA 0.873 56.976 56.100 0.006 0.000 0.996 371 R CB -0.641 29.663 30.300 0.007 0.000 0.901 371 R HN 0.433 nan 8.270 nan 0.000 0.456 372 T N 0.872 115.411 114.554 -0.026 0.000 3.320 372 T HA 0.028 4.378 4.350 -0.000 0.000 0.258 372 T C -0.196 174.478 174.700 -0.043 0.000 1.176 372 T CA 0.387 62.468 62.100 -0.033 0.000 1.037 372 T CB -0.205 68.640 68.868 -0.039 0.000 0.958 372 T HN -0.166 nan 8.240 nan 0.000 0.545 373 L N 2.582 123.775 121.223 -0.050 0.000 2.282 373 L HA 0.408 4.747 4.340 -0.000 0.000 0.288 373 L C 0.645 177.484 176.870 -0.052 0.000 1.033 373 L CA -0.488 54.312 54.840 -0.067 0.000 0.807 373 L CB 1.337 43.328 42.059 -0.113 0.000 1.209 373 L HN 0.161 nan 8.230 nan 0.000 0.423 374 S N 5.308 120.989 115.700 -0.033 0.000 2.558 374 S HA 0.093 4.563 4.470 -0.000 0.000 0.287 374 S C -1.549 173.034 174.600 -0.028 0.000 1.321 374 S CA -0.531 57.659 58.200 -0.016 0.000 1.048 374 S CB 0.168 63.376 63.200 0.012 0.000 0.844 374 S HN 0.644 nan 8.310 nan 0.000 0.512 375 P HA -0.129 nan 4.420 nan 0.000 0.226 375 P C 1.218 178.510 177.300 -0.012 0.000 1.153 375 P CA 1.026 64.106 63.100 -0.033 0.000 0.777 375 P CB 0.040 31.727 31.700 -0.021 0.000 0.794 376 E N 1.075 121.299 120.200 0.039 0.000 2.028 376 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 376 E C 2.174 178.869 176.600 0.157 0.000 0.984 376 E CA 1.253 57.734 56.400 0.136 0.000 0.800 376 E CB -1.419 28.366 29.700 0.142 0.000 0.758 376 E HN 0.105 nan 8.360 nan 0.000 0.448 377 A N 2.378 125.286 122.820 0.148 0.000 1.917 377 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 377 A C 2.269 179.637 177.584 -0.359 0.000 1.182 377 A CA 2.313 54.232 52.037 -0.196 0.000 0.633 377 A CB -0.702 18.234 19.000 -0.106 0.000 0.819 377 A HN 0.308 nan 8.150 nan 0.000 0.448 378 K N -0.649 119.578 120.400 -0.289 0.000 2.147 378 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 378 K C 2.267 178.559 176.600 -0.514 0.000 1.049 378 K CA 1.463 57.451 56.287 -0.499 0.000 0.936 378 K CB -0.194 32.106 32.500 -0.334 0.000 0.722 378 K HN 0.416 nan 8.250 nan 0.000 0.446 379 S N 0.623 116.185 115.700 -0.229 0.000 2.371 379 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 379 S C 1.846 176.315 174.600 -0.218 0.000 1.029 379 S CA 0.852 58.997 58.200 -0.092 0.000 0.978 379 S CB -0.233 63.070 63.200 0.172 0.000 0.833 379 S HN 0.362 nan 8.310 nan 0.000 0.466 380 L N 1.959 122.925 121.223 -0.429 0.000 1.970 380 L HA -0.022 4.318 4.340 -0.000 0.000 0.212 380 L C 2.132 178.745 176.870 -0.428 0.000 1.071 380 L CA 1.835 56.249 54.840 -0.710 0.000 0.751 380 L CB -0.750 40.831 42.059 -0.797 0.000 0.889 380 L HN 0.373 nan 8.230 nan 0.000 0.432 381 L N -0.553 120.407 121.223 -0.438 0.000 2.012 381 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 381 L C 2.687 179.469 176.870 -0.147 0.000 1.073 381 L CA 1.370 56.043 54.840 -0.280 0.000 0.748 381 L CB -1.129 40.730 42.059 -0.333 0.000 0.891 381 L HN 0.412 nan 8.230 nan 0.000 0.431 382 A N 0.241 122.868 122.820 -0.322 0.000 1.972 382 A HA -0.118 4.201 4.320 -0.000 0.000 0.219 382 A C 2.376 179.993 177.584 0.055 0.000 1.169 382 A CA 1.781 53.824 52.037 0.010 0.000 0.635 382 A CB -1.067 17.900 19.000 -0.055 0.000 0.810 382 A HN 0.478 nan 8.150 nan 0.000 0.446 383 G N -0.473 108.303 108.800 -0.041 0.000 2.396 383 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.214 383 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.214 383 G C 1.491 176.419 174.900 0.047 0.000 1.166 383 G CA 0.758 45.860 45.100 0.004 0.000 0.793 383 G HN 0.416 nan 8.290 nan 0.000 0.533 384 L N 0.032 121.260 121.223 0.009 0.000 2.201 384 L HA 0.133 4.473 4.340 -0.000 0.000 0.212 384 L C 2.006 178.967 176.870 0.151 0.000 1.105 384 L CA 0.453 55.345 54.840 0.087 0.000 0.775 384 L CB -0.170 41.908 42.059 0.033 0.000 0.913 384 L HN 0.150 nan 8.230 nan 0.000 0.440 385 L N -0.583 120.712 121.223 0.119 0.000 2.688 385 L HA 0.104 4.443 4.340 -0.000 0.000 0.234 385 L C 0.550 177.664 176.870 0.406 0.000 1.192 385 L CA -0.252 54.701 54.840 0.188 0.000 0.984 385 L CB -0.309 41.769 42.059 0.031 0.000 1.232 385 L HN 0.005 nan 8.230 nan 0.000 0.465 386 K N 1.237 121.828 120.400 0.318 0.000 2.448 386 K HA -0.007 4.313 4.320 -0.000 0.000 0.278 386 K C 0.861 177.623 176.600 0.270 0.000 1.009 386 K CA 0.282 56.721 56.287 0.254 0.000 0.995 386 K CB 1.173 33.777 32.500 0.174 0.000 0.917 386 K HN 0.069 nan 8.250 nan 0.000 0.481 387 K N 0.784 121.291 120.400 0.177 0.000 2.288 387 K HA -0.075 4.245 4.320 -0.000 0.000 0.201 387 K C 0.349 176.938 176.600 -0.018 0.000 1.048 387 K CA 0.720 57.032 56.287 0.043 0.000 0.956 387 K CB 0.212 32.725 32.500 0.022 0.000 0.746 387 K HN 0.420 nan 8.250 nan 0.000 0.461 388 D N 0.415 120.834 120.400 0.031 0.000 2.347 388 D HA 0.056 4.696 4.640 -0.000 0.000 0.235 388 D C -1.713 174.608 176.300 0.035 0.000 1.149 388 D CA -2.448 51.559 54.000 0.012 0.000 0.850 388 D CB 1.435 42.250 40.800 0.025 0.000 1.061 388 D HN -0.094 nan 8.370 nan 0.000 0.487 389 P HA -0.189 nan 4.420 nan 0.000 0.215 389 P C 0.968 178.306 177.300 0.063 0.000 1.157 389 P CA 1.017 64.146 63.100 0.047 0.000 0.874 389 P CB 0.370 32.076 31.700 0.009 0.000 0.790 390 K N -0.551 119.871 120.400 0.037 0.000 2.520 390 K HA -0.146 4.174 4.320 -0.000 0.000 0.197 390 K C 1.642 178.269 176.600 0.045 0.000 1.044 390 K CA 1.091 57.401 56.287 0.038 0.000 0.938 390 K CB -0.148 32.365 32.500 0.022 0.000 0.767 390 K HN 0.402 nan 8.250 nan 0.000 0.481 391 Q N -0.706 119.128 119.800 0.058 0.000 2.140 391 Q HA 0.105 4.445 4.340 -0.000 0.000 0.227 391 Q C -0.091 175.957 176.000 0.079 0.000 0.798 391 Q CA -0.270 55.569 55.803 0.060 0.000 0.987 391 Q CB 1.045 29.817 28.738 0.057 0.000 1.161 391 Q HN 0.087 nan 8.270 nan 0.000 0.480 392 R N 1.404 121.967 120.500 0.105 0.000 2.594 392 R HA 0.180 4.520 4.340 -0.000 0.000 0.272 392 R C -0.249 176.099 176.300 0.081 0.000 1.074 392 R CA -0.242 55.939 56.100 0.135 0.000 1.105 392 R CB 0.513 30.944 30.300 0.218 0.000 1.008 392 R HN 0.154 nan 8.270 nan 0.000 0.472 393 L N 5.279 126.532 121.223 0.050 0.000 2.742 393 L HA 0.036 4.376 4.340 -0.000 0.000 0.275 393 L C 0.606 177.359 176.870 -0.195 0.000 1.141 393 L CA 1.603 56.414 54.840 -0.048 0.000 0.987 393 L CB -0.066 41.956 42.059 -0.061 0.000 1.319 393 L HN 1.153 nan 8.230 nan 0.000 0.478 394 G N 2.886 111.523 108.800 -0.272 0.000 2.211 394 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.201 394 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.201 394 G C 0.769 175.653 174.900 -0.027 0.000 0.997 394 G CA -0.027 44.712 45.100 -0.602 0.000 0.652 394 G HN 0.827 nan 8.290 nan 0.000 0.500 395 G N 0.547 109.406 108.800 0.098 0.000 2.985 395 G HA2 0.496 4.456 3.960 -0.000 0.000 0.209 395 G HA3 0.496 4.456 3.960 -0.000 0.000 0.209 395 G C 0.893 175.850 174.900 0.095 0.000 1.165 395 G CA 1.176 46.379 45.100 0.171 0.000 0.776 395 G HN 1.171 nan 8.290 nan 0.000 0.541 396 G N 0.391 109.219 108.800 0.047 0.000 2.476 396 G HA2 0.469 4.429 3.960 -0.000 0.000 0.286 396 G HA3 0.469 4.429 3.960 -0.000 0.000 0.286 396 G C -0.656 174.267 174.900 0.038 0.000 1.177 396 G CA -0.936 44.183 45.100 0.031 0.000 0.870 396 G HN -0.068 nan 8.290 nan 0.000 0.528 397 P HA -0.185 nan 4.420 nan 0.000 0.219 397 P C 1.556 178.875 177.300 0.031 0.000 1.144 397 P CA 1.410 64.530 63.100 0.033 0.000 0.806 397 P CB 0.335 32.047 31.700 0.021 0.000 0.771 398 S N -1.423 114.284 115.700 0.012 0.000 2.603 398 S HA -0.006 4.464 4.470 -0.000 0.000 0.220 398 S C 0.879 175.476 174.600 -0.005 0.000 0.967 398 S CA 0.490 58.686 58.200 -0.006 0.000 0.920 398 S CB -1.120 62.060 63.200 -0.032 0.000 0.773 398 S HN 0.106 nan 8.310 nan 0.000 0.529 399 D N 1.061 121.488 120.400 0.045 0.000 3.630 399 D HA -0.377 4.263 4.640 -0.000 0.000 0.154 399 D C 1.342 177.600 176.300 -0.071 0.000 0.923 399 D CA 2.206 56.291 54.000 0.141 0.000 0.967 399 D CB -1.290 39.692 40.800 0.305 0.000 0.459 399 D HN 0.393 nan 8.370 nan 0.000 0.425 400 A N -0.720 122.127 122.820 0.046 0.000 1.940 400 A HA -0.331 3.989 4.320 -0.000 0.000 0.221 400 A C 2.016 179.364 177.584 -0.394 0.000 1.190 400 A CA 3.215 55.101 52.037 -0.252 0.000 0.647 400 A CB -0.781 18.194 19.000 -0.040 0.000 0.821 400 A HN 0.543 nan 8.150 nan 0.000 0.457 401 K N -0.381 119.866 120.400 -0.255 0.000 2.059 401 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 401 K C 1.927 178.392 176.600 -0.226 0.000 1.050 401 K CA 1.995 58.133 56.287 -0.248 0.000 0.927 401 K CB -0.305 32.108 32.500 -0.145 0.000 0.714 401 K HN 0.693 nan 8.250 nan 0.000 0.447 402 E N 0.090 120.169 120.200 -0.203 0.000 2.147 402 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 402 E C 1.936 178.452 176.600 -0.139 0.000 1.005 402 E CA 1.576 57.888 56.400 -0.147 0.000 0.810 402 E CB -0.060 29.549 29.700 -0.151 0.000 0.736 402 E HN 0.110 nan 8.360 nan 0.000 0.460 403 V N 0.586 120.309 119.914 -0.318 0.000 2.488 403 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 403 V C 2.147 178.180 176.094 -0.103 0.000 1.046 403 V CA 1.306 63.458 62.300 -0.246 0.000 1.053 403 V CB -0.273 31.158 31.823 -0.653 0.000 0.679 403 V HN 0.270 nan 8.190 nan 0.000 0.458 404 M N -0.330 119.035 119.600 -0.392 0.000 2.296 404 M HA -0.113 4.366 4.480 -0.000 0.000 0.265 404 M C 1.458 177.850 176.300 0.154 0.000 1.064 404 M CA 1.545 56.531 55.300 -0.523 0.000 1.109 404 M CB -0.136 31.676 32.600 -1.314 0.000 1.396 404 M HN 0.343 nan 8.290 nan 0.000 0.430 405 E N -0.882 119.370 120.200 0.087 0.000 2.437 405 E HA 0.032 4.382 4.350 -0.000 0.000 0.195 405 E C 0.068 176.787 176.600 0.199 0.000 1.029 405 E CA -0.181 56.313 56.400 0.157 0.000 0.948 405 E CB 0.054 29.782 29.700 0.046 0.000 1.082 405 E HN 0.343 nan 8.360 nan 0.000 0.456 406 H N 1.377 120.597 119.070 0.249 0.000 2.511 406 H HA 0.144 4.700 4.556 -0.000 0.000 0.346 406 H C 1.316 176.760 175.328 0.193 0.000 1.128 406 H CA 0.083 56.253 56.048 0.203 0.000 1.342 406 H CB 1.018 30.922 29.762 0.237 0.000 1.470 406 H HN 0.035 nan 8.280 nan 0.000 0.546 407 R N 3.114 123.349 120.500 -0.442 0.000 2.162 407 R HA -0.279 4.061 4.340 -0.000 0.000 0.245 407 R C 1.806 178.126 176.300 0.034 0.000 1.129 407 R CA 2.431 58.396 56.100 -0.225 0.000 0.940 407 R CB -0.627 29.447 30.300 -0.378 0.000 0.875 407 R HN 0.641 nan 8.270 nan 0.000 0.437 408 F N 0.154 120.215 119.950 0.185 0.000 2.236 408 F HA -0.130 4.397 4.527 -0.000 0.000 0.302 408 F C 0.144 175.797 175.800 -0.245 0.000 1.073 408 F CA 1.121 59.077 58.000 -0.074 0.000 1.336 408 F CB 0.066 38.915 39.000 -0.252 0.000 1.040 408 F HN -0.034 nan 8.300 nan 0.000 0.507 409 F N 0.894 120.973 119.950 0.215 0.000 2.300 409 F HA 0.288 4.814 4.527 -0.000 0.000 0.364 409 F C 0.614 176.460 175.800 0.076 0.000 1.090 409 F CA -0.515 57.565 58.000 0.134 0.000 1.200 409 F CB 0.898 40.157 39.000 0.432 0.000 1.493 409 F HN -0.075 nan 8.300 nan 0.000 0.518 410 L N 0.923 122.187 121.223 0.068 0.000 2.614 410 L HA 0.087 4.427 4.340 -0.000 0.000 0.185 410 L C 2.102 178.954 176.870 -0.030 0.000 1.098 410 L CA 0.752 55.611 54.840 0.031 0.000 0.852 410 L CB -0.223 41.820 42.059 -0.027 0.000 1.213 410 L HN 0.277 nan 8.230 nan 0.000 0.491 411 S N 0.939 116.584 115.700 -0.092 0.000 2.462 411 S HA -0.057 4.412 4.470 -0.000 0.000 0.243 411 S C 0.943 175.453 174.600 -0.149 0.000 1.003 411 S CA 0.303 58.434 58.200 -0.115 0.000 0.970 411 S CB -1.147 61.968 63.200 -0.142 0.000 0.762 411 S HN 0.305 nan 8.310 nan 0.000 0.510 412 I N 3.047 123.494 120.570 -0.205 0.000 2.529 412 I HA 0.219 4.389 4.170 -0.000 0.000 0.284 412 I C 0.474 176.292 176.117 -0.498 0.000 1.082 412 I CA -0.346 60.687 61.300 -0.445 0.000 1.406 412 I CB -0.099 37.354 38.000 -0.913 0.000 1.405 412 I HN 0.283 nan 8.210 nan 0.000 0.548 413 N N 5.732 124.164 118.700 -0.447 0.000 2.707 413 N HA 0.113 4.853 4.740 -0.000 0.000 0.235 413 N C 0.555 175.893 175.510 -0.287 0.000 1.028 413 N CA -0.411 52.474 53.050 -0.275 0.000 0.906 413 N CB 0.647 39.058 38.487 -0.128 0.000 1.131 413 N HN 0.516 nan 8.380 nan 0.000 0.509 414 W N 1.549 122.846 121.300 -0.005 0.000 2.341 414 W HA -0.145 4.515 4.660 -0.000 0.000 0.283 414 W C 2.225 178.743 176.519 -0.002 0.000 1.215 414 W CA 0.420 57.760 57.345 -0.010 0.000 1.211 414 W CB 0.119 29.569 29.460 -0.018 0.000 1.131 414 W HN 0.563 nan 8.180 nan 0.000 0.552 415 Q N -0.152 119.743 119.800 0.157 0.000 2.123 415 Q HA -0.169 4.170 4.340 -0.000 0.000 0.199 415 Q C 1.760 177.782 176.000 0.037 0.000 0.966 415 Q CA 1.245 57.099 55.803 0.085 0.000 0.845 415 Q CB -0.267 28.505 28.738 0.056 0.000 0.907 415 Q HN 0.275 nan 8.270 nan 0.000 0.439 416 D N -0.253 120.154 120.400 0.011 0.000 2.097 416 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 416 D C 1.976 178.288 176.300 0.020 0.000 0.989 416 D CA 0.958 54.956 54.000 -0.003 0.000 0.827 416 D CB 0.081 40.859 40.800 -0.036 0.000 0.966 416 D HN 0.044 nan 8.370 nan 0.000 0.456 417 V N 1.565 121.485 119.914 0.009 0.000 2.219 417 V HA -0.260 3.859 4.120 -0.000 0.000 0.248 417 V C 2.775 178.987 176.094 0.197 0.000 1.053 417 V CA 2.155 64.499 62.300 0.074 0.000 1.009 417 V CB -0.932 30.931 31.823 0.065 0.000 0.636 417 V HN 0.197 nan 8.190 nan 0.000 0.445 418 V N -1.603 118.388 119.914 0.129 0.000 2.913 418 V HA -0.141 3.979 4.120 -0.000 0.000 0.260 418 V C 2.016 177.996 176.094 -0.189 0.000 1.098 418 V CA 1.599 63.856 62.300 -0.072 0.000 1.121 418 V CB -0.598 31.157 31.823 -0.114 0.000 0.714 418 V HN 0.551 nan 8.190 nan 0.000 0.487 419 Q N 0.377 120.128 119.800 -0.082 0.000 2.403 419 Q HA 0.142 4.482 4.340 -0.000 0.000 0.203 419 Q C 0.911 176.850 176.000 -0.101 0.000 0.932 419 Q CA 0.313 56.055 55.803 -0.102 0.000 0.945 419 Q CB 0.017 28.726 28.738 -0.049 0.000 1.045 419 Q HN 0.782 nan 8.270 nan 0.000 0.511 420 K N -0.057 120.299 120.400 -0.073 0.000 3.160 420 K HA -0.221 4.099 4.320 -0.000 0.000 0.280 420 K C 0.698 177.351 176.600 0.088 0.000 1.154 420 K CA 0.631 56.858 56.287 -0.099 0.000 0.822 420 K CB -0.536 31.764 32.500 -0.333 0.000 1.239 420 K HN -0.052 nan 8.250 nan 0.000 0.489 421 K N 0.668 121.121 120.400 0.090 0.000 2.400 421 K HA 0.208 4.527 4.320 -0.000 0.000 0.194 421 K C 0.618 177.294 176.600 0.127 0.000 1.033 421 K CA 0.317 56.655 56.287 0.085 0.000 1.021 421 K CB 0.360 32.880 32.500 0.033 0.000 0.808 421 K HN 0.214 nan 8.250 nan 0.000 0.505 422 L N 1.269 122.616 121.223 0.207 0.000 2.417 422 L HA 0.165 4.505 4.340 -0.000 0.000 0.268 422 L C 0.008 177.027 176.870 0.250 0.000 1.158 422 L CA -0.885 54.096 54.840 0.235 0.000 0.819 422 L CB 0.424 42.689 42.059 0.342 0.000 1.112 422 L HN -0.007 nan 8.230 nan 0.000 0.458 423 L N 5.443 126.702 121.223 0.061 0.000 2.326 423 L HA 0.432 4.771 4.340 -0.000 0.000 0.278 423 L C -2.128 174.467 176.870 -0.458 0.000 1.092 423 L CA -1.505 53.266 54.840 -0.115 0.000 0.810 423 L CB 0.844 42.824 42.059 -0.131 0.000 1.153 423 L HN 0.296 nan 8.230 nan 0.000 0.439 424 P HA 0.215 nan 4.420 nan 0.000 0.282 424 P C -2.326 174.475 177.300 -0.831 0.000 1.262 424 P CA -1.463 60.942 63.100 -1.158 0.000 0.773 424 P CB 0.523 31.796 31.700 -0.713 0.000 0.879 425 P HA -0.064 nan 4.420 nan 0.000 0.234 425 P C -0.324 176.820 177.300 -0.259 0.000 1.162 425 P CA 0.893 63.670 63.100 -0.537 0.000 0.759 425 P CB -0.141 31.209 31.700 -0.584 0.000 0.813 426 F N -0.094 119.598 119.950 -0.430 0.000 2.639 426 F HA 0.492 5.019 4.527 -0.000 0.000 0.326 426 F C -1.486 174.173 175.800 -0.235 0.000 1.150 426 F CA -1.738 56.093 58.000 -0.281 0.000 1.057 426 F CB 1.523 40.367 39.000 -0.259 0.000 1.300 426 F HN -0.429 nan 8.300 nan 0.000 0.486 427 K N 7.734 127.548 120.400 -0.977 0.000 2.265 427 K HA 0.613 4.932 4.320 -0.000 0.000 0.267 427 K C -2.763 173.102 176.600 -1.224 0.000 0.994 427 K CA -1.958 53.792 56.287 -0.896 0.000 0.860 427 K CB 1.520 33.768 32.500 -0.420 0.000 1.099 427 K HN 0.310 nan 8.250 nan 0.000 0.448 428 P HA -0.024 nan 4.420 nan 0.000 0.268 428 P C -0.889 176.383 177.300 -0.047 0.000 1.208 428 P CA 0.005 62.848 63.100 -0.430 0.000 0.777 428 P CB 0.528 32.077 31.700 -0.251 0.000 0.875 429 Q N 0.463 120.432 119.800 0.282 0.000 2.414 429 Q HA 0.161 4.501 4.340 -0.000 0.000 0.286 429 Q C -0.085 175.971 176.000 0.093 0.000 0.941 429 Q CA -0.299 55.592 55.803 0.145 0.000 0.951 429 Q CB -0.379 28.442 28.738 0.138 0.000 1.188 429 Q HN 0.274 nan 8.270 nan 0.000 0.418 430 V N -3.996 115.988 119.914 0.117 0.000 2.612 430 V HA 0.347 4.467 4.120 -0.000 0.000 0.301 430 V C 1.067 177.160 176.094 -0.002 0.000 1.046 430 V CA -0.634 61.693 62.300 0.045 0.000 0.946 430 V CB 1.579 33.453 31.823 0.085 0.000 1.003 430 V HN 0.145 nan 8.190 nan 0.000 0.459 431 T N 2.592 117.133 114.554 -0.023 0.000 2.639 431 T HA 0.042 4.392 4.350 -0.000 0.000 0.261 431 T C 0.792 175.490 174.700 -0.004 0.000 1.053 431 T CA 1.739 63.830 62.100 -0.015 0.000 1.158 431 T CB -0.211 68.646 68.868 -0.017 0.000 0.863 431 T HN 1.117 nan 8.240 nan 0.000 0.413 432 S N 0.091 115.790 115.700 -0.001 0.000 2.638 432 S HA 0.317 4.786 4.470 -0.000 0.000 0.274 432 S C 0.628 175.240 174.600 0.020 0.000 1.157 432 S CA -0.926 57.284 58.200 0.017 0.000 0.826 432 S CB 1.722 64.940 63.200 0.031 0.000 1.139 432 S HN 0.445 nan 8.310 nan 0.000 0.474 433 E N 0.262 120.489 120.200 0.045 0.000 2.273 433 E HA -0.147 4.203 4.350 -0.000 0.000 0.198 433 E C 1.418 178.074 176.600 0.092 0.000 1.002 433 E CA 1.518 57.958 56.400 0.067 0.000 0.828 433 E CB -0.882 28.872 29.700 0.090 0.000 0.747 433 E HN 0.451 nan 8.360 nan 0.000 0.491 434 V N 1.410 121.385 119.914 0.102 0.000 2.667 434 V HA -0.161 3.959 4.120 -0.000 0.000 0.252 434 V C 1.041 177.142 176.094 0.013 0.000 1.065 434 V CA 1.189 63.586 62.300 0.161 0.000 1.083 434 V CB -0.875 31.035 31.823 0.145 0.000 0.692 434 V HN 0.172 nan 8.190 nan 0.000 0.468 435 D N 1.635 121.994 120.400 -0.070 0.000 2.451 435 D HA -0.023 4.617 4.640 -0.000 0.000 0.254 435 D C 1.267 177.301 176.300 -0.443 0.000 1.204 435 D CA 0.896 54.793 54.000 -0.171 0.000 0.896 435 D CB 0.905 41.630 40.800 -0.125 0.000 1.136 435 D HN 0.438 nan 8.370 nan 0.000 0.499 436 T N 0.795 115.056 114.554 -0.488 0.000 3.206 436 T HA 0.042 4.392 4.350 -0.000 0.000 0.253 436 T C 1.509 175.797 174.700 -0.686 0.000 1.042 436 T CA -0.273 61.288 62.100 -0.898 0.000 0.931 436 T CB -0.169 68.487 68.868 -0.353 0.000 1.029 436 T HN 0.535 nan 8.240 nan 0.000 0.564 437 R N -0.308 119.894 120.500 -0.496 0.000 2.189 437 R HA 0.019 4.359 4.340 -0.000 0.000 0.218 437 R C 0.988 177.032 176.300 -0.427 0.000 1.074 437 R CA 0.858 56.724 56.100 -0.391 0.000 0.991 437 R CB -0.707 29.374 30.300 -0.365 0.000 0.883 437 R HN 0.472 nan 8.270 nan 0.000 0.457 438 Y N -0.040 120.071 120.300 -0.315 0.000 2.466 438 Y HA 0.217 4.767 4.550 -0.000 0.000 0.272 438 Y C 0.420 176.387 175.900 0.113 0.000 1.169 438 Y CA -0.195 57.829 58.100 -0.127 0.000 1.285 438 Y CB 0.344 38.772 38.460 -0.053 0.000 1.078 438 Y HN -0.013 nan 8.280 nan 0.000 0.523 439 F N 0.697 120.682 119.950 0.058 0.000 2.726 439 F HA 0.056 4.583 4.527 -0.000 0.000 0.296 439 F C -0.077 175.728 175.800 0.010 0.000 1.250 439 F CA -0.330 57.705 58.000 0.057 0.000 1.434 439 F CB -0.206 38.800 39.000 0.010 0.000 1.043 439 F HN 0.211 nan 8.300 nan 0.000 0.508 440 D N -1.389 119.097 120.400 0.142 0.000 3.224 440 D HA 0.258 4.898 4.640 -0.000 0.000 0.268 440 D C -0.907 175.389 176.300 -0.007 0.000 1.310 440 D CA -0.504 53.526 54.000 0.051 0.000 1.035 440 D CB 0.429 41.230 40.800 0.002 0.000 1.293 440 D HN -0.157 nan 8.370 nan 0.000 0.630 441 D N 0.000 120.377 120.400 -0.039 0.000 6.856 441 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 441 D CA 0.000 53.964 54.000 -0.059 0.000 0.868 441 D CB 0.000 40.829 40.800 0.048 0.000 0.688 441 D HN 0.000 nan 8.370 nan 0.000 0.683