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 1gzn_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 TRYFDDE 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 0.000 176.418 176.600 -0.303 0.000 0.988 146 K CA 0.000 56.169 56.287 -0.197 0.000 0.838 146 K CB 0.000 32.418 32.500 -0.137 0.000 1.064 147 V N 0.368 120.052 119.914 -0.384 0.000 3.264 147 V HA 0.942 5.062 4.120 -0.000 0.000 0.304 147 V C 0.666 176.380 176.094 -0.635 0.000 1.086 147 V CA 0.513 62.513 62.300 -0.499 0.000 1.090 147 V CB 1.436 33.019 31.823 -0.399 0.000 1.112 147 V HN 1.101 nan 8.190 nan 0.000 0.472 148 T N 1.676 115.813 114.554 -0.695 0.000 2.830 148 T HA 0.374 4.724 4.350 -0.000 0.000 0.322 148 T C 0.770 175.215 174.700 -0.425 0.000 1.501 148 T CA -0.374 61.266 62.100 -0.767 0.000 1.036 148 T CB 1.372 69.992 68.868 -0.413 0.000 1.379 148 T HN 0.674 nan 8.240 nan 0.000 0.493 149 M N 1.624 121.086 119.600 -0.229 0.000 2.103 149 M HA -0.145 4.335 4.480 -0.000 0.000 0.255 149 M C 1.765 178.129 176.300 0.107 0.000 1.074 149 M CA 1.958 57.337 55.300 0.130 0.000 1.090 149 M CB -1.383 31.298 32.600 0.134 0.000 1.325 149 M HN 0.663 nan 8.290 nan 0.000 0.403 150 N N -0.036 118.644 118.700 -0.034 0.000 2.609 150 N HA -0.125 4.614 4.740 -0.000 0.000 0.190 150 N C 0.451 175.878 175.510 -0.139 0.000 1.157 150 N CA 0.193 53.210 53.050 -0.054 0.000 0.918 150 N CB 0.164 38.607 38.487 -0.072 0.000 0.978 150 N HN 0.278 nan 8.380 nan 0.000 0.448 151 D N -0.524 119.694 120.400 -0.303 0.000 2.355 151 D HA 0.014 4.654 4.640 -0.000 0.000 0.218 151 D C -0.491 175.401 176.300 -0.681 0.000 1.004 151 D CA 0.660 54.315 54.000 -0.576 0.000 0.880 151 D CB 0.292 40.543 40.800 -0.914 0.000 0.911 151 D HN 0.179 nan 8.370 nan 0.000 0.528 152 F N 0.354 120.309 119.950 0.008 0.000 2.611 152 F HA 0.347 4.874 4.527 -0.000 0.000 0.324 152 F C 0.373 176.200 175.800 0.044 0.000 1.061 152 F CA -1.160 56.863 58.000 0.039 0.000 0.954 152 F CB 1.521 40.567 39.000 0.076 0.000 1.301 152 F HN -0.399 nan 8.300 nan 0.000 0.482 153 D N 0.224 120.776 120.400 0.253 0.000 2.256 153 D HA 0.128 4.768 4.640 -0.000 0.000 0.246 153 D C -1.381 175.028 176.300 0.182 0.000 1.042 153 D CA -0.345 53.757 54.000 0.169 0.000 0.841 153 D CB 2.218 43.073 40.800 0.093 0.000 1.223 153 D HN 0.464 nan 8.370 nan 0.000 0.470 154 Y N 2.188 122.521 120.300 0.055 0.000 2.335 154 Y HA 0.172 4.722 4.550 -0.000 0.000 0.331 154 Y C 0.227 176.141 175.900 0.022 0.000 1.094 154 Y CA 0.217 58.334 58.100 0.027 0.000 1.253 154 Y CB 0.571 39.044 38.460 0.022 0.000 1.203 154 Y HN 0.362 nan 8.280 nan 0.000 0.508 155 L N 4.688 125.512 121.223 -0.665 0.000 2.590 155 L HA 0.306 4.646 4.340 -0.000 0.000 0.181 155 L C -0.188 176.182 176.870 -0.833 0.000 1.134 155 L CA 0.040 54.565 54.840 -0.525 0.000 0.850 155 L CB 0.139 42.070 42.059 -0.213 0.000 1.172 155 L HN 0.561 nan 8.230 nan 0.000 0.498 156 K N -0.393 119.499 120.400 -0.848 0.000 2.548 156 K HA 0.469 4.789 4.320 -0.000 0.000 0.282 156 K C -1.470 174.944 176.600 -0.309 0.000 1.006 156 K CA -0.904 55.061 56.287 -0.538 0.000 0.892 156 K CB 1.970 34.324 32.500 -0.244 0.000 1.499 156 K HN -0.188 nan 8.250 nan 0.000 0.433 157 L N 2.310 123.495 121.223 -0.065 0.000 2.281 157 L HA 0.281 4.621 4.340 -0.000 0.000 0.285 157 L C 0.026 176.867 176.870 -0.048 0.000 1.074 157 L CA -0.175 54.670 54.840 0.009 0.000 0.817 157 L CB 0.431 42.533 42.059 0.071 0.000 1.168 157 L HN 0.856 nan 8.230 nan 0.000 0.434 158 L N 4.432 125.599 121.223 -0.092 0.000 2.253 158 L HA 0.456 4.796 4.340 -0.000 0.000 0.205 158 L C 0.948 177.822 176.870 0.007 0.000 1.078 158 L CA 0.531 55.329 54.840 -0.070 0.000 0.805 158 L CB -0.106 41.843 42.059 -0.183 0.000 0.963 158 L HN 0.816 nan 8.230 nan 0.000 0.459 159 G N -0.554 108.228 108.800 -0.030 0.000 2.655 159 G HA2 0.334 4.294 3.960 -0.000 0.000 0.296 159 G HA3 0.334 4.294 3.960 -0.000 0.000 0.296 159 G C -1.800 173.093 174.900 -0.011 0.000 1.485 159 G CA -0.500 44.621 45.100 0.035 0.000 0.869 159 G HN -0.228 nan 8.290 nan 0.000 0.540 160 K N -0.581 119.799 120.400 -0.033 0.000 2.307 160 K HA 0.903 5.223 4.320 -0.000 0.000 0.239 160 K C 0.224 176.621 176.600 -0.340 0.000 1.083 160 K CA -0.088 56.103 56.287 -0.160 0.000 0.913 160 K CB 2.215 34.645 32.500 -0.117 0.000 1.322 160 K HN 1.305 nan 8.250 nan 0.000 0.514 161 G N -1.043 107.427 108.800 -0.550 0.000 2.321 161 G HA2 0.075 4.034 3.960 -0.000 0.000 0.296 161 G HA3 0.075 4.034 3.960 -0.000 0.000 0.296 161 G C -0.403 174.139 174.900 -0.597 0.000 1.287 161 G CA -0.430 44.215 45.100 -0.758 0.000 0.846 161 G HN 0.418 nan 8.290 nan 0.000 0.508 162 T N 0.733 115.053 114.554 -0.389 0.000 3.107 162 T HA 0.151 4.501 4.350 -0.000 0.000 0.249 162 T C 1.525 176.176 174.700 -0.082 0.000 1.096 162 T CA 1.567 63.577 62.100 -0.151 0.000 1.012 162 T CB -0.303 68.559 68.868 -0.010 0.000 0.977 162 T HN 0.535 nan 8.240 nan 0.000 0.527 163 F N 0.130 120.079 119.950 -0.003 0.000 2.622 163 F HA 0.687 5.214 4.527 -0.000 0.000 0.288 163 F C 1.155 176.953 175.800 -0.003 0.000 1.120 163 F CA -0.069 57.929 58.000 -0.004 0.000 1.423 163 F CB -0.145 38.852 39.000 -0.005 0.000 1.127 163 F HN 0.189 nan 8.300 nan 0.000 0.588 164 G N 1.107 109.594 108.800 -0.522 0.000 2.458 164 G HA2 0.293 4.252 3.960 -0.000 0.000 0.066 164 G HA3 0.293 4.252 3.960 -0.000 0.000 0.066 164 G C -1.422 173.247 174.900 -0.385 0.000 0.986 164 G CA -0.269 44.683 45.100 -0.247 0.000 1.131 164 G HN 0.530 nan 8.290 nan 0.000 0.453 165 K N -1.334 119.001 120.400 -0.108 0.000 2.607 165 K HA 0.683 5.003 4.320 -0.000 0.000 0.287 165 K C -1.959 174.637 176.600 -0.007 0.000 0.996 165 K CA -0.899 55.338 56.287 -0.084 0.000 0.876 165 K CB 1.969 34.413 32.500 -0.094 0.000 1.496 165 K HN 0.830 nan 8.250 nan 0.000 0.415 166 V N 2.308 122.168 119.914 -0.089 0.000 2.487 166 V HA 0.508 4.628 4.120 -0.000 0.000 0.298 166 V C -0.543 175.428 176.094 -0.205 0.000 1.028 166 V CA -0.862 61.292 62.300 -0.244 0.000 0.860 166 V CB 1.392 32.830 31.823 -0.641 0.000 0.991 166 V HN 0.615 nan 8.190 nan 0.000 0.427 167 I N 4.553 125.017 120.570 -0.177 0.000 2.693 167 I HA 0.481 4.651 4.170 -0.000 0.000 0.303 167 I C -0.518 175.457 176.117 -0.237 0.000 1.025 167 I CA -0.913 60.313 61.300 -0.124 0.000 1.086 167 I CB 2.046 40.067 38.000 0.035 0.000 1.268 167 I HN 0.444 nan 8.210 nan 0.000 0.440 168 L N 6.624 127.660 121.223 -0.312 0.000 2.264 168 L HA 0.617 4.957 4.340 -0.000 0.000 0.289 168 L C -0.289 176.422 176.870 -0.266 0.000 1.044 168 L CA -0.153 54.443 54.840 -0.407 0.000 0.807 168 L CB 0.984 42.710 42.059 -0.554 0.000 1.192 168 L HN 0.431 nan 8.230 nan 0.000 0.425 169 V N 2.867 122.684 119.914 -0.161 0.000 3.160 169 V HA 0.713 4.833 4.120 -0.000 0.000 0.310 169 V C -0.789 175.285 176.094 -0.033 0.000 1.181 169 V CA -1.062 61.198 62.300 -0.067 0.000 1.047 169 V CB 1.990 33.782 31.823 -0.051 0.000 1.068 169 V HN 0.843 nan 8.190 nan 0.000 0.441 170 R N 1.316 121.815 120.500 -0.002 0.000 2.439 170 R HA 0.405 4.745 4.340 -0.000 0.000 0.310 170 R C -0.336 176.110 176.300 0.243 0.000 0.955 170 R CA -0.414 55.634 56.100 -0.087 0.000 0.853 170 R CB 1.603 31.692 30.300 -0.351 0.000 1.171 170 R HN 1.059 nan 8.270 nan 0.000 0.449 171 E N 3.876 124.323 120.200 0.412 0.000 2.351 171 E HA -0.038 4.311 4.350 -0.000 0.000 0.266 171 E C 0.096 176.751 176.600 0.092 0.000 1.031 171 E CA 0.181 56.775 56.400 0.324 0.000 0.911 171 E CB 0.889 30.815 29.700 0.376 0.000 0.986 171 E HN 0.513 nan 8.360 nan 0.000 0.446 172 K N 3.325 123.710 120.400 -0.026 0.000 2.209 172 K HA -0.187 4.133 4.320 -0.000 0.000 0.204 172 K C 1.614 178.205 176.600 -0.015 0.000 1.048 172 K CA 1.120 57.393 56.287 -0.024 0.000 0.940 172 K CB -0.028 32.439 32.500 -0.055 0.000 0.729 172 K HN 0.599 nan 8.250 nan 0.000 0.451 173 A N 1.288 124.089 122.820 -0.032 0.000 1.819 173 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 173 A C 2.308 179.920 177.584 0.047 0.000 1.226 173 A CA 2.230 54.263 52.037 -0.006 0.000 0.608 173 A CB -1.295 17.690 19.000 -0.025 0.000 0.877 173 A HN 0.422 nan 8.150 nan 0.000 0.452 174 T N -3.448 111.163 114.554 0.094 0.000 3.051 174 T HA 0.301 4.651 4.350 -0.000 0.000 0.269 174 T C 1.553 176.335 174.700 0.137 0.000 1.127 174 T CA 1.316 63.496 62.100 0.133 0.000 1.107 174 T CB -0.416 68.574 68.868 0.203 0.000 0.898 174 T HN 1.940 nan 8.240 nan 0.000 0.517 175 G N 1.647 110.517 108.800 0.117 0.000 2.189 175 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.267 175 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.267 175 G C 0.419 175.390 174.900 0.119 0.000 0.975 175 G CA 0.179 45.336 45.100 0.095 0.000 0.644 175 G HN 0.640 nan 8.290 nan 0.000 0.537 176 R N -0.681 119.942 120.500 0.205 0.000 2.801 176 R HA 0.443 4.783 4.340 -0.000 0.000 0.273 176 R C -0.282 176.114 176.300 0.160 0.000 1.080 176 R CA -0.058 56.192 56.100 0.249 0.000 1.197 176 R CB 0.000 30.465 30.300 0.274 0.000 1.109 176 R HN 0.265 nan 8.270 nan 0.000 0.535 177 Y N 0.063 120.351 120.300 -0.020 0.000 2.352 177 Y HA 0.374 4.923 4.550 -0.000 0.000 0.339 177 Y C -0.334 175.377 175.900 -0.314 0.000 0.992 177 Y CA -0.435 57.673 58.100 0.013 0.000 1.100 177 Y CB 1.243 39.810 38.460 0.178 0.000 1.192 177 Y HN 0.363 nan 8.280 nan 0.000 0.458 178 Y N 0.100 120.496 120.300 0.160 0.000 2.638 178 Y HA 0.774 5.324 4.550 -0.000 0.000 0.339 178 Y C -0.591 175.268 175.900 -0.068 0.000 1.084 178 Y CA -1.789 56.357 58.100 0.077 0.000 1.068 178 Y CB 1.737 40.185 38.460 -0.020 0.000 1.294 178 Y HN 0.543 nan 8.280 nan 0.000 0.480 179 A N 1.980 124.871 122.820 0.120 0.000 2.285 179 A HA 0.573 4.893 4.320 -0.000 0.000 0.310 179 A C -0.928 176.622 177.584 -0.057 0.000 1.266 179 A CA -0.626 51.368 52.037 -0.072 0.000 0.832 179 A CB 0.315 19.337 19.000 0.037 0.000 1.163 179 A HN 0.793 nan 8.150 nan 0.000 0.499 180 M N 3.692 123.207 119.600 -0.142 0.000 2.094 180 M HA 0.218 4.697 4.480 -0.000 0.000 0.348 180 M C 0.032 176.265 176.300 -0.111 0.000 1.267 180 M CA -0.169 55.048 55.300 -0.137 0.000 1.125 180 M CB 0.064 32.547 32.600 -0.196 0.000 1.527 180 M HN 0.661 nan 8.290 nan 0.000 0.447 181 K N 6.502 126.879 120.400 -0.037 0.000 2.316 181 K HA 0.383 4.703 4.320 -0.000 0.000 0.289 181 K C -1.323 175.314 176.600 0.062 0.000 1.070 181 K CA -0.189 56.111 56.287 0.022 0.000 0.928 181 K CB 0.465 33.034 32.500 0.115 0.000 1.039 181 K HN 0.722 nan 8.250 nan 0.000 0.480 182 I N 6.712 127.307 120.570 0.042 0.000 2.362 182 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 182 I C -0.566 175.599 176.117 0.080 0.000 0.994 182 I CA -0.860 60.443 61.300 0.005 0.000 1.158 182 I CB 1.208 39.185 38.000 -0.037 0.000 1.315 182 I HN 0.420 nan 8.210 nan 0.000 0.451 183 L N 6.028 127.302 121.223 0.085 0.000 2.346 183 L HA 0.549 4.889 4.340 -0.000 0.000 0.276 183 L C 0.020 176.919 176.870 0.048 0.000 1.006 183 L CA -1.021 53.894 54.840 0.124 0.000 0.817 183 L CB 1.439 43.621 42.059 0.204 0.000 1.272 183 L HN 0.493 nan 8.230 nan 0.000 0.421 184 R N 2.402 122.925 120.500 0.038 0.000 2.442 184 R HA 0.100 4.440 4.340 -0.000 0.000 0.291 184 R C 0.593 176.900 176.300 0.011 0.000 1.069 184 R CA -0.162 55.943 56.100 0.008 0.000 1.022 184 R CB 0.804 31.103 30.300 -0.001 0.000 0.976 184 R HN 0.598 nan 8.270 nan 0.000 0.443 185 K N 1.795 122.187 120.400 -0.013 0.000 2.217 185 K HA -0.158 4.162 4.320 -0.000 0.000 0.202 185 K C 1.713 178.304 176.600 -0.014 0.000 1.051 185 K CA 1.047 57.323 56.287 -0.018 0.000 0.952 185 K CB 0.180 32.648 32.500 -0.052 0.000 0.736 185 K HN 0.598 nan 8.250 nan 0.000 0.453 186 E N 0.910 121.100 120.200 -0.017 0.000 2.077 186 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 186 E C 1.830 178.429 176.600 -0.002 0.000 0.989 186 E CA 0.954 57.346 56.400 -0.013 0.000 0.800 186 E CB 0.191 29.883 29.700 -0.013 0.000 0.746 186 E HN 0.006 nan 8.360 nan 0.000 0.452 187 V N 1.414 121.332 119.914 0.006 0.000 2.358 187 V HA -0.126 3.994 4.120 -0.000 0.000 0.246 187 V C 1.874 177.979 176.094 0.019 0.000 1.047 187 V CA 1.465 63.774 62.300 0.015 0.000 1.035 187 V CB -0.222 31.618 31.823 0.029 0.000 0.658 187 V HN 0.325 nan 8.190 nan 0.000 0.452 199 T N -1.225 113.271 114.554 -0.096 0.000 3.148 199 T HA 0.422 4.771 4.350 -0.000 0.000 0.253 199 T C 1.423 176.042 174.700 -0.135 0.000 1.134 199 T CA 2.964 65.000 62.100 -0.107 0.000 1.051 199 T CB -0.053 68.739 68.868 -0.127 0.000 0.959 199 T HN 1.248 nan 8.240 nan 0.000 0.525 200 E N 0.398 120.494 120.200 -0.172 0.000 2.256 200 E HA 0.653 5.003 4.350 -0.000 0.000 0.198 200 E C 1.544 177.985 176.600 -0.264 0.000 0.908 200 E CA 0.634 56.895 56.400 -0.231 0.000 0.915 200 E CB -0.757 28.759 29.700 -0.306 0.000 0.890 200 E HN 0.834 nan 8.360 nan 0.000 0.484 201 S N -0.695 114.848 115.700 -0.262 0.000 2.585 201 S HA 0.530 5.000 4.470 -0.000 0.000 0.273 201 S C 1.818 176.388 174.600 -0.050 0.000 1.339 201 S CA 1.774 59.851 58.200 -0.204 0.000 1.028 201 S CB 0.544 63.721 63.200 -0.039 0.000 0.906 201 S HN 1.678 nan 8.310 nan 0.000 0.528 202 R N -0.704 119.812 120.500 0.028 0.000 1.396 202 R HA -0.257 4.083 4.340 -0.000 0.000 0.053 202 R C 2.562 178.879 176.300 0.028 0.000 0.951 202 R CA 3.463 59.593 56.100 0.049 0.000 1.960 202 R CB -2.815 27.513 30.300 0.046 0.000 0.309 202 R HN 2.204 nan 8.270 nan 0.000 0.719 203 V N -0.601 119.313 119.914 0.001 0.000 2.233 203 V HA 0.254 4.373 4.120 -0.000 0.000 0.247 203 V C 3.448 179.555 176.094 0.020 0.000 1.050 203 V CA 4.705 67.008 62.300 0.005 0.000 1.010 203 V CB -1.107 30.706 31.823 -0.016 0.000 0.637 203 V HN 2.081 nan 8.190 nan 0.000 0.444 204 L N -0.911 120.308 121.223 -0.007 0.000 2.552 204 L HA 0.343 4.683 4.340 -0.000 0.000 0.227 204 L C 2.439 179.329 176.870 0.033 0.000 1.146 204 L CA 2.508 57.358 54.840 0.016 0.000 0.858 204 L CB -2.033 40.011 42.059 -0.025 0.000 0.969 204 L HN 0.876 nan 8.230 nan 0.000 0.451 205 Q N -0.385 119.436 119.800 0.035 0.000 2.212 205 Q HA -0.021 4.319 4.340 -0.000 0.000 0.199 205 Q C 1.949 178.004 176.000 0.090 0.000 0.950 205 Q CA 1.806 57.656 55.803 0.079 0.000 0.863 205 Q CB -1.358 27.446 28.738 0.109 0.000 0.944 205 Q HN 1.001 nan 8.270 nan 0.000 0.465 206 N N 0.785 119.535 118.700 0.082 0.000 2.325 206 N HA 0.070 4.809 4.740 -0.000 0.000 0.182 206 N C 1.435 177.010 175.510 0.108 0.000 1.088 206 N CA 0.807 53.909 53.050 0.088 0.000 0.879 206 N CB 0.232 38.764 38.487 0.076 0.000 0.983 206 N HN 0.625 nan 8.380 nan 0.000 0.471 207 T N -0.340 114.285 114.554 0.119 0.000 2.855 207 T HA 0.458 4.808 4.350 -0.000 0.000 0.290 207 T C 0.030 174.819 174.700 0.149 0.000 0.941 207 T CA -0.544 61.666 62.100 0.184 0.000 1.030 207 T CB 0.342 69.321 68.868 0.186 0.000 0.935 207 T HN 0.423 nan 8.240 nan 0.000 0.564 208 R N 1.725 122.299 120.500 0.124 0.000 2.500 208 R HA 0.553 4.893 4.340 -0.000 0.000 0.275 208 R C -0.619 175.645 176.300 -0.059 0.000 1.051 208 R CA -0.405 55.713 56.100 0.030 0.000 1.088 208 R CB 0.422 30.724 30.300 0.003 0.000 1.063 208 R HN 0.836 nan 8.270 nan 0.000 0.511 209 H N 3.034 121.950 119.070 -0.256 0.000 3.057 209 H HA 0.123 4.679 4.556 -0.000 0.000 0.295 209 H C -2.448 172.643 175.328 -0.395 0.000 1.131 209 H CA -1.135 54.656 56.048 -0.429 0.000 1.560 209 H CB 1.591 31.064 29.762 -0.481 0.000 2.108 209 H HN 0.447 nan 8.280 nan 0.000 0.487 210 P HA -0.184 nan 4.420 nan 0.000 0.222 210 P C 0.775 177.815 177.300 -0.433 0.000 1.157 210 P CA 1.974 64.678 63.100 -0.660 0.000 0.905 210 P CB -0.010 30.911 31.700 -1.299 0.000 0.792 211 F N -2.973 117.146 119.950 0.282 0.000 2.653 211 F HA 0.260 4.787 4.527 -0.000 0.000 0.304 211 F C 0.977 176.740 175.800 -0.062 0.000 1.092 211 F CA -0.420 57.611 58.000 0.051 0.000 1.279 211 F CB -0.543 38.465 39.000 0.014 0.000 1.044 211 F HN -0.195 nan 8.300 nan 0.000 0.564 212 L N 0.415 121.652 121.223 0.023 0.000 2.322 212 L HA 0.390 4.730 4.340 -0.000 0.000 0.279 212 L C 0.424 177.302 176.870 0.015 0.000 1.036 212 L CA -0.654 54.158 54.840 -0.048 0.000 0.807 212 L CB 1.465 43.465 42.059 -0.097 0.000 1.226 212 L HN -0.120 nan 8.230 nan 0.000 0.433 213 T N 2.425 116.995 114.554 0.027 0.000 2.867 213 T HA 0.244 4.594 4.350 -0.000 0.000 0.297 213 T C 0.358 175.107 174.700 0.082 0.000 0.989 213 T CA -0.405 61.733 62.100 0.063 0.000 1.159 213 T CB 0.841 69.758 68.868 0.081 0.000 0.928 213 T HN 0.650 nan 8.240 nan 0.000 0.538 214 A N 3.379 126.252 122.820 0.089 0.000 2.354 214 A HA 0.542 4.862 4.320 -0.000 0.000 0.269 214 A C -0.000 177.663 177.584 0.133 0.000 1.109 214 A CA -0.653 51.442 52.037 0.097 0.000 0.800 214 A CB 0.166 19.216 19.000 0.083 0.000 1.045 214 A HN 0.759 nan 8.150 nan 0.000 0.489 215 L N 2.375 123.675 121.223 0.127 0.000 2.282 215 L HA 0.417 4.757 4.340 -0.000 0.000 0.287 215 L C 1.044 177.990 176.870 0.127 0.000 1.075 215 L CA -0.047 54.883 54.840 0.150 0.000 0.839 215 L CB 0.518 42.672 42.059 0.159 0.000 1.219 215 L HN 0.809 nan 8.230 nan 0.000 0.434 216 K N 4.821 125.264 120.400 0.071 0.000 1.984 216 K HA 0.041 4.360 4.320 -0.000 0.000 0.209 216 K C -0.558 176.019 176.600 -0.038 0.000 1.046 216 K CA 1.666 57.895 56.287 -0.097 0.000 0.934 216 K CB -0.116 32.155 32.500 -0.381 0.000 0.717 216 K HN 0.629 nan 8.250 nan 0.000 0.438 217 Y N -1.496 118.869 120.300 0.110 0.000 2.536 217 Y HA 0.662 5.212 4.550 -0.000 0.000 0.347 217 Y C -0.811 175.181 175.900 0.154 0.000 1.000 217 Y CA -1.617 56.565 58.100 0.137 0.000 1.051 217 Y CB 2.392 40.956 38.460 0.175 0.000 1.259 217 Y HN -0.014 nan 8.280 nan 0.000 0.468 218 A N 3.130 126.141 122.820 0.317 0.000 2.385 218 A HA 0.756 5.075 4.320 -0.000 0.000 0.290 218 A C -1.406 176.232 177.584 0.089 0.000 1.094 218 A CA -0.512 51.582 52.037 0.094 0.000 0.729 218 A CB 0.200 19.297 19.000 0.162 0.000 1.194 218 A HN 0.704 nan 8.150 nan 0.000 0.442 219 F N 0.697 120.551 119.950 -0.161 0.000 2.706 219 F HA 0.875 5.402 4.527 -0.000 0.000 0.328 219 F C -0.615 175.075 175.800 -0.183 0.000 1.123 219 F CA -1.085 56.843 58.000 -0.121 0.000 0.978 219 F CB 1.352 40.323 39.000 -0.047 0.000 1.404 219 F HN 0.601 nan 8.300 nan 0.000 0.497 220 Q N 0.282 120.182 119.800 0.167 0.000 2.345 220 Q HA 0.616 4.956 4.340 -0.000 0.000 0.275 220 Q C -1.100 175.017 176.000 0.195 0.000 1.063 220 Q CA -0.852 54.957 55.803 0.010 0.000 0.819 220 Q CB 2.213 30.924 28.738 -0.046 0.000 1.356 220 Q HN 0.905 nan 8.270 nan 0.000 0.418 221 T N -2.617 112.012 114.554 0.125 0.000 2.891 221 T HA 0.145 4.495 4.350 -0.000 0.000 0.294 221 T C 0.916 175.681 174.700 0.109 0.000 1.065 221 T CA -0.037 62.160 62.100 0.162 0.000 0.936 221 T CB 0.384 69.346 68.868 0.157 0.000 1.415 221 T HN 0.822 nan 8.240 nan 0.000 0.572 222 H N 0.593 119.685 119.070 0.037 0.000 2.521 222 H HA -0.031 4.525 4.556 -0.000 0.000 0.286 222 H C 0.436 175.770 175.328 0.011 0.000 1.034 222 H CA 1.819 57.879 56.048 0.020 0.000 1.278 222 H CB 0.036 29.807 29.762 0.015 0.000 1.386 222 H HN 0.813 nan 8.280 nan 0.000 0.567 223 D N -0.907 119.435 120.400 -0.098 0.000 2.740 223 D HA 0.137 4.777 4.640 -0.000 0.000 0.305 223 D C -0.339 175.926 176.300 -0.058 0.000 1.583 223 D CA -0.394 53.515 54.000 -0.151 0.000 0.790 223 D CB 0.154 40.907 40.800 -0.078 0.000 1.187 223 D HN 0.211 nan 8.370 nan 0.000 0.447 224 R N -0.206 120.264 120.500 -0.050 0.000 2.663 224 R HA 0.509 4.849 4.340 -0.000 0.000 0.267 224 R C -1.109 175.120 176.300 -0.118 0.000 1.038 224 R CA -0.813 55.253 56.100 -0.057 0.000 0.886 224 R CB 1.828 32.103 30.300 -0.041 0.000 1.249 224 R HN -0.046 nan 8.270 nan 0.000 0.463 225 L N 1.362 122.501 121.223 -0.139 0.000 2.307 225 L HA 0.557 4.896 4.340 -0.000 0.000 0.284 225 L C -0.674 175.892 176.870 -0.506 0.000 1.023 225 L CA -0.819 53.840 54.840 -0.302 0.000 0.810 225 L CB 1.804 43.789 42.059 -0.123 0.000 1.231 225 L HN 0.578 nan 8.230 nan 0.000 0.423 226 C N 3.211 121.944 119.300 -0.946 0.000 2.369 226 C HA 0.571 5.031 4.460 -0.000 0.000 0.322 226 C C -0.444 173.874 174.990 -1.120 0.000 1.258 226 C CA -0.774 57.633 59.018 -1.018 0.000 1.487 226 C CB 0.374 27.147 27.740 -1.610 0.000 2.165 226 C HN 0.474 nan 8.230 nan 0.000 0.483 227 F N 2.464 122.271 119.950 -0.238 0.000 2.430 227 F HA 0.400 4.927 4.527 -0.000 0.000 0.362 227 F C 0.144 175.904 175.800 -0.066 0.000 1.103 227 F CA -0.696 57.245 58.000 -0.098 0.000 1.045 227 F CB 0.933 39.909 39.000 -0.040 0.000 1.276 227 F HN 0.240 nan 8.300 nan 0.000 0.444 228 V N 5.219 125.177 119.914 0.073 0.000 2.455 228 V HA 0.353 4.473 4.120 -0.000 0.000 0.273 228 V C 0.223 176.370 176.094 0.088 0.000 1.045 228 V CA -0.071 62.224 62.300 -0.009 0.000 0.976 228 V CB 0.769 32.519 31.823 -0.122 0.000 0.993 228 V HN 0.718 nan 8.190 nan 0.000 0.475 229 M N 3.664 123.386 119.600 0.203 0.000 2.572 229 M HA 0.450 4.929 4.480 -0.000 0.000 0.299 229 M C -0.199 176.344 176.300 0.405 0.000 1.205 229 M CA -0.798 54.681 55.300 0.298 0.000 0.876 229 M CB 2.497 35.259 32.600 0.270 0.000 1.728 229 M HN 0.784 nan 8.290 nan 0.000 0.458 230 E N 1.094 121.487 120.200 0.322 0.000 2.480 230 E HA -0.026 4.324 4.350 -0.000 0.000 0.258 230 E C -1.576 175.147 176.600 0.204 0.000 0.984 230 E CA 0.180 56.669 56.400 0.148 0.000 0.930 230 E CB 0.361 30.123 29.700 0.103 0.000 0.936 230 E HN 0.472 nan 8.360 nan 0.000 0.466 231 Y N 3.158 123.455 120.300 -0.005 0.000 2.369 231 Y HA 0.415 4.965 4.550 -0.000 0.000 0.337 231 Y C -0.217 175.731 175.900 0.080 0.000 0.961 231 Y CA -1.282 56.859 58.100 0.069 0.000 1.186 231 Y CB 0.717 39.210 38.460 0.055 0.000 1.139 231 Y HN 0.768 nan 8.280 nan 0.000 0.494 232 A N 4.569 127.224 122.820 -0.275 0.000 2.488 232 A HA 0.127 4.446 4.320 -0.000 0.000 0.249 232 A C 0.329 177.683 177.584 -0.384 0.000 1.083 232 A CA 0.056 51.947 52.037 -0.242 0.000 0.768 232 A CB -0.293 18.603 19.000 -0.174 0.000 1.017 232 A HN 0.932 nan 8.150 nan 0.000 0.496 233 N N 1.452 120.055 118.700 -0.162 0.000 2.328 233 N HA 0.265 5.005 4.740 -0.000 0.000 0.247 233 N C 0.646 176.049 175.510 -0.179 0.000 1.165 233 N CA 0.271 53.277 53.050 -0.073 0.000 0.873 233 N CB 0.698 39.164 38.487 -0.036 0.000 1.125 233 N HN 0.494 nan 8.380 nan 0.000 0.513 234 G N -0.606 108.035 108.800 -0.264 0.000 3.284 234 G HA2 0.494 4.454 3.960 -0.000 0.000 0.236 234 G HA3 0.494 4.454 3.960 -0.000 0.000 0.236 234 G C 0.625 175.158 174.900 -0.612 0.000 1.158 234 G CA -0.162 44.660 45.100 -0.462 0.000 0.774 234 G HN 0.628 nan 8.290 nan 0.000 0.545 235 G N 0.673 109.234 108.800 -0.398 0.000 2.755 235 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.686 235 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.686 235 G C -0.125 174.782 174.900 0.011 0.000 1.427 235 G CA -0.302 44.684 45.100 -0.190 0.000 0.873 235 G HN 0.642 nan 8.290 nan 0.000 0.580 236 E N 2.020 122.277 120.200 0.095 0.000 2.331 236 E HA 0.342 4.691 4.350 -0.000 0.000 0.272 236 E C 1.588 178.353 176.600 0.275 0.000 1.036 236 E CA -0.698 55.814 56.400 0.186 0.000 0.864 236 E CB 1.443 31.288 29.700 0.241 0.000 1.035 236 E HN 0.499 nan 8.360 nan 0.000 0.408 237 L N 1.463 122.837 121.223 0.251 0.000 1.997 237 L HA -0.258 4.082 4.340 -0.000 0.000 0.216 237 L C 2.335 179.361 176.870 0.260 0.000 1.074 237 L CA 1.961 56.962 54.840 0.268 0.000 0.763 237 L CB -0.533 41.598 42.059 0.120 0.000 0.890 237 L HN 0.634 nan 8.230 nan 0.000 0.434 238 F N 0.576 120.611 119.950 0.142 0.000 2.085 238 F HA -0.387 4.140 4.527 -0.000 0.000 0.299 238 F C 2.283 178.138 175.800 0.091 0.000 1.096 238 F CA 2.023 60.084 58.000 0.101 0.000 1.227 238 F CB -0.883 38.183 39.000 0.109 0.000 0.983 238 F HN 0.099 nan 8.300 nan 0.000 0.482 239 F N 0.928 120.619 119.950 -0.433 0.000 2.069 239 F HA -0.265 4.261 4.527 -0.000 0.000 0.298 239 F C 2.727 178.283 175.800 -0.407 0.000 1.113 239 F CA 2.505 60.186 58.000 -0.531 0.000 1.214 239 F CB -1.078 37.761 39.000 -0.267 0.000 0.978 239 F HN 0.070 nan 8.300 nan 0.000 0.474 240 H N 0.032 119.015 119.070 -0.144 0.000 2.321 240 H HA -0.156 4.400 4.556 -0.000 0.000 0.300 240 H C 2.294 177.439 175.328 -0.304 0.000 1.087 240 H CA 1.912 57.854 56.048 -0.177 0.000 1.319 240 H CB -0.940 28.943 29.762 0.200 0.000 1.379 240 H HN 0.382 nan 8.280 nan 0.000 0.501 241 L N 1.337 122.459 121.223 -0.168 0.000 2.042 241 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 241 L C 2.658 179.236 176.870 -0.487 0.000 1.076 241 L CA 2.058 56.557 54.840 -0.568 0.000 0.749 241 L CB -0.782 41.039 42.059 -0.397 0.000 0.893 241 L HN 0.295 nan 8.230 nan 0.000 0.432 242 S N -0.910 114.506 115.700 -0.474 0.000 2.399 242 S HA -0.201 4.269 4.470 -0.000 0.000 0.231 242 S C 2.103 176.472 174.600 -0.385 0.000 1.022 242 S CA 0.899 58.849 58.200 -0.416 0.000 0.983 242 S CB -0.659 62.211 63.200 -0.551 0.000 0.803 242 S HN 0.541 nan 8.310 nan 0.000 0.480 243 R N 1.031 121.245 120.500 -0.476 0.000 2.148 243 R HA 0.080 4.420 4.340 -0.000 0.000 0.227 243 R C 1.603 177.739 176.300 -0.274 0.000 1.103 243 R CA 1.466 57.332 56.100 -0.390 0.000 0.983 243 R CB -0.196 29.818 30.300 -0.477 0.000 0.874 243 R HN 0.632 nan 8.270 nan 0.000 0.451 244 E N -0.505 119.515 120.200 -0.301 0.000 2.498 244 E HA 0.036 4.386 4.350 -0.000 0.000 0.203 244 E C 0.457 176.905 176.600 -0.253 0.000 1.013 244 E CA -0.229 56.023 56.400 -0.246 0.000 0.927 244 E CB 0.586 30.153 29.700 -0.222 0.000 1.012 244 E HN 0.021 nan 8.360 nan 0.000 0.482 245 R N -0.610 119.727 120.500 -0.272 0.000 3.154 245 R HA -0.238 4.102 4.340 -0.000 0.000 0.235 245 R C -0.592 175.551 176.300 -0.262 0.000 0.808 245 R CA 2.162 58.132 56.100 -0.218 0.000 1.801 245 R CB -1.231 28.984 30.300 -0.142 0.000 1.411 245 R HN 0.109 nan 8.270 nan 0.000 0.589 246 V N -1.494 118.242 119.914 -0.297 0.000 3.216 246 V HA 0.661 4.781 4.120 -0.000 0.000 0.302 246 V C -0.755 175.197 176.094 -0.237 0.000 1.286 246 V CA -0.433 61.699 62.300 -0.280 0.000 1.048 246 V CB 1.879 33.621 31.823 -0.135 0.000 1.081 246 V HN 0.075 nan 8.190 nan 0.000 0.442 247 F N -0.252 119.684 119.950 -0.024 0.000 2.556 247 F HA 0.663 5.189 4.527 -0.000 0.000 0.327 247 F C 0.798 176.592 175.800 -0.009 0.000 1.059 247 F CA -0.921 57.079 58.000 0.000 0.000 0.953 247 F CB 1.825 40.869 39.000 0.074 0.000 1.227 247 F HN 0.401 nan 8.300 nan 0.000 0.478 248 T N 1.540 116.218 114.554 0.206 0.000 2.901 248 T HA 0.038 4.388 4.350 -0.000 0.000 0.301 248 T C 1.257 176.013 174.700 0.093 0.000 1.012 248 T CA -0.144 62.009 62.100 0.088 0.000 1.135 248 T CB 0.426 69.310 68.868 0.027 0.000 0.936 248 T HN 0.545 nan 8.240 nan 0.000 0.539 249 E N 1.546 121.792 120.200 0.078 0.000 2.339 249 E HA -0.200 4.150 4.350 -0.000 0.000 0.201 249 E C 1.698 178.412 176.600 0.189 0.000 1.015 249 E CA 0.807 57.287 56.400 0.133 0.000 0.841 249 E CB 0.200 29.981 29.700 0.134 0.000 0.754 249 E HN 0.519 nan 8.360 nan 0.000 0.508 250 E N 0.459 120.701 120.200 0.070 0.000 2.060 250 E HA -0.046 4.304 4.350 -0.000 0.000 0.189 250 E C 2.027 178.634 176.600 0.012 0.000 0.974 250 E CA 0.259 56.667 56.400 0.013 0.000 0.808 250 E CB -0.024 29.642 29.700 -0.058 0.000 0.768 250 E HN 0.136 nan 8.360 nan 0.000 0.453 251 R N 0.563 121.033 120.500 -0.050 0.000 2.097 251 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 251 R C 2.216 178.465 176.300 -0.084 0.000 1.135 251 R CA 1.476 57.458 56.100 -0.196 0.000 0.934 251 R CB -0.516 29.656 30.300 -0.214 0.000 0.846 251 R HN 0.119 nan 8.270 nan 0.000 0.431 252 A N 0.805 123.695 122.820 0.117 0.000 1.849 252 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 252 A C 2.565 180.289 177.584 0.233 0.000 1.202 252 A CA 3.241 55.406 52.037 0.214 0.000 0.629 252 A CB -1.191 17.893 19.000 0.141 0.000 0.834 252 A HN 0.525 nan 8.150 nan 0.000 0.447 253 R N -1.320 119.390 120.500 0.351 0.000 2.159 253 R HA -0.272 4.068 4.340 -0.000 0.000 0.249 253 R C 2.123 178.597 176.300 0.290 0.000 1.136 253 R CA 2.497 58.891 56.100 0.489 0.000 0.951 253 R CB -2.044 28.409 30.300 0.254 0.000 0.876 253 R HN 0.801 nan 8.270 nan 0.000 0.440 254 F N 0.286 120.189 119.950 -0.078 0.000 2.011 254 F HA -0.249 4.278 4.527 -0.000 0.000 0.296 254 F C 2.337 178.030 175.800 -0.178 0.000 1.144 254 F CA 2.081 59.942 58.000 -0.231 0.000 1.185 254 F CB -0.724 37.971 39.000 -0.508 0.000 0.961 254 F HN 0.329 nan 8.300 nan 0.000 0.485 255 Y N 0.762 121.078 120.300 0.026 0.000 2.114 255 Y HA -0.137 4.412 4.550 -0.000 0.000 0.282 255 Y C 2.812 178.660 175.900 -0.087 0.000 1.165 255 Y CA 1.092 59.127 58.100 -0.110 0.000 1.148 255 Y CB -1.640 36.831 38.460 0.019 0.000 0.972 255 Y HN 0.205 nan 8.280 nan 0.000 0.504 256 G N -0.504 108.434 108.800 0.230 0.000 2.469 256 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.219 256 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.219 256 G C 1.950 176.988 174.900 0.232 0.000 1.150 256 G CA 1.373 46.644 45.100 0.285 0.000 0.763 256 G HN 0.517 nan 8.290 nan 0.000 0.561 257 A N 0.837 123.767 122.820 0.184 0.000 1.898 257 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 257 A C 2.185 179.788 177.584 0.030 0.000 1.181 257 A CA 1.834 53.965 52.037 0.156 0.000 0.620 257 A CB -0.373 18.610 19.000 -0.028 0.000 0.819 257 A HN 0.460 nan 8.150 nan 0.000 0.442 258 E N -0.199 119.791 120.200 -0.350 0.000 2.110 258 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 258 E C 1.912 178.312 176.600 -0.334 0.000 0.988 258 E CA 1.269 57.200 56.400 -0.780 0.000 0.804 258 E CB -0.347 28.362 29.700 -1.651 0.000 0.745 258 E HN 0.718 nan 8.360 nan 0.000 0.458 259 I N 0.895 121.358 120.570 -0.178 0.000 2.179 259 I HA -0.233 3.936 4.170 -0.000 0.000 0.242 259 I C 2.388 178.497 176.117 -0.014 0.000 1.088 259 I CA 0.804 62.060 61.300 -0.073 0.000 1.357 259 I CB -0.275 37.718 38.000 -0.011 0.000 1.051 259 I HN -0.041 nan 8.210 nan 0.000 0.409 260 V N 0.052 120.005 119.914 0.064 0.000 2.594 260 V HA -0.279 3.841 4.120 -0.000 0.000 0.253 260 V C 2.571 178.663 176.094 -0.003 0.000 1.069 260 V CA 2.117 64.469 62.300 0.087 0.000 1.082 260 V CB -0.594 31.199 31.823 -0.050 0.000 0.680 260 V HN 0.472 nan 8.190 nan 0.000 0.469 261 S N -0.092 115.658 115.700 0.083 0.000 2.371 261 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 261 S C 2.155 176.877 174.600 0.204 0.000 1.029 261 S CA 1.312 59.632 58.200 0.201 0.000 0.978 261 S CB -0.199 63.287 63.200 0.476 0.000 0.833 261 S HN 0.594 nan 8.310 nan 0.000 0.466 262 A N 1.561 124.401 122.820 0.034 0.000 1.902 262 A HA 0.082 4.402 4.320 -0.000 0.000 0.217 262 A C 2.141 179.541 177.584 -0.307 0.000 1.181 262 A CA 1.417 53.194 52.037 -0.434 0.000 0.623 262 A CB -0.716 18.063 19.000 -0.368 0.000 0.818 262 A HN 0.590 nan 8.150 nan 0.000 0.443 263 L N -1.032 120.021 121.223 -0.284 0.000 2.240 263 L HA -0.071 4.268 4.340 -0.000 0.000 0.211 263 L C 2.521 179.134 176.870 -0.428 0.000 1.106 263 L CA 1.243 55.793 54.840 -0.483 0.000 0.793 263 L CB -0.540 41.031 42.059 -0.813 0.000 0.927 263 L HN 0.566 nan 8.230 nan 0.000 0.446 264 E N 0.319 120.437 120.200 -0.137 0.000 2.077 264 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 264 E C 2.199 178.810 176.600 0.017 0.000 0.989 264 E CA 1.451 57.833 56.400 -0.031 0.000 0.800 264 E CB -0.135 29.547 29.700 -0.030 0.000 0.746 264 E HN 0.430 nan 8.360 nan 0.000 0.452 265 Y N 1.045 121.318 120.300 -0.044 0.000 2.145 265 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 265 Y C 2.092 177.992 175.900 0.001 0.000 1.145 265 Y CA 1.793 59.905 58.100 0.021 0.000 1.148 265 Y CB -0.273 38.272 38.460 0.141 0.000 0.981 265 Y HN 0.027 nan 8.280 nan 0.000 0.507 266 L N -1.050 120.191 121.223 0.030 0.000 1.994 266 L HA -0.288 4.052 4.340 -0.000 0.000 0.208 266 L C 2.388 179.303 176.870 0.075 0.000 1.071 266 L CA 1.858 56.712 54.840 0.024 0.000 0.745 266 L CB -0.825 41.255 42.059 0.035 0.000 0.892 266 L HN 0.325 nan 8.230 nan 0.000 0.431 267 H N -1.150 117.883 119.070 -0.061 0.000 2.489 267 H HA -0.126 4.430 4.556 -0.000 0.000 0.293 267 H C 2.446 177.742 175.328 -0.052 0.000 1.066 267 H CA 0.907 56.929 56.048 -0.043 0.000 1.305 267 H CB 0.140 29.900 29.762 -0.003 0.000 1.386 267 H HN 0.453 nan 8.280 nan 0.000 0.551 268 S N 0.694 116.407 115.700 0.022 0.000 2.414 268 S HA -0.029 4.441 4.470 -0.000 0.000 0.227 268 S C 1.721 176.258 174.600 -0.105 0.000 1.022 268 S CA 0.245 58.409 58.200 -0.060 0.000 0.958 268 S CB 0.209 63.327 63.200 -0.137 0.000 0.797 268 S HN 0.209 nan 8.310 nan 0.000 0.493 269 R N 1.850 122.264 120.500 -0.143 0.000 2.547 269 R HA 0.206 4.545 4.340 -0.000 0.000 0.258 269 R C -0.006 176.265 176.300 -0.048 0.000 1.115 269 R CA 0.268 56.297 56.100 -0.119 0.000 1.152 269 R CB -1.519 28.692 30.300 -0.148 0.000 1.221 269 R HN 0.525 nan 8.270 nan 0.000 0.539 270 D N 0.420 120.804 120.400 -0.027 0.000 2.751 270 D HA -0.166 4.474 4.640 -0.000 0.000 0.233 270 D C -1.067 175.223 176.300 -0.015 0.000 1.149 270 D CA 0.605 54.592 54.000 -0.021 0.000 0.682 270 D CB -0.475 40.310 40.800 -0.024 0.000 1.068 270 D HN -0.038 nan 8.370 nan 0.000 0.429 271 V N 1.404 121.326 119.914 0.014 0.000 2.357 271 V HA 0.312 4.432 4.120 -0.000 0.000 0.284 271 V C 0.644 176.782 176.094 0.073 0.000 1.018 271 V CA -0.804 61.517 62.300 0.034 0.000 0.841 271 V CB 1.999 33.857 31.823 0.058 0.000 0.991 271 V HN -0.005 nan 8.190 nan 0.000 0.437 272 V N 5.792 125.718 119.914 0.020 0.000 2.406 272 V HA 0.146 4.266 4.120 -0.000 0.000 0.272 272 V C 0.745 176.892 176.094 0.089 0.000 1.043 272 V CA -0.113 62.203 62.300 0.026 0.000 0.915 272 V CB 0.866 32.676 31.823 -0.022 0.000 0.988 272 V HN 0.882 nan 8.190 nan 0.000 0.466 273 Y N 4.812 125.120 120.300 0.012 0.000 2.242 273 Y HA -0.162 4.387 4.550 -0.000 0.000 0.291 273 Y C 2.131 178.031 175.900 0.001 0.000 1.137 273 Y CA 1.818 59.911 58.100 -0.013 0.000 1.181 273 Y CB -0.012 38.426 38.460 -0.037 0.000 0.989 273 Y HN 0.713 nan 8.280 nan 0.000 0.527 274 R N -1.601 118.930 120.500 0.052 0.000 3.986 274 R HA -0.282 4.057 4.340 -0.000 0.000 0.379 274 R C -0.134 176.204 176.300 0.064 0.000 0.669 274 R CA 1.911 58.060 56.100 0.081 0.000 1.661 274 R CB -1.939 28.332 30.300 -0.048 0.000 2.089 274 R HN 0.330 nan 8.270 nan 0.000 0.432 275 D N 0.475 120.828 120.400 -0.078 0.000 2.755 275 D HA 0.219 4.859 4.640 -0.000 0.000 0.257 275 D C -0.408 176.054 176.300 0.270 0.000 1.291 275 D CA -0.109 53.909 54.000 0.029 0.000 0.836 275 D CB 0.336 41.034 40.800 -0.169 0.000 1.059 275 D HN 0.073 nan 8.370 nan 0.000 0.486 276 I N 2.786 123.541 120.570 0.309 0.000 2.406 276 I HA 0.154 4.324 4.170 -0.000 0.000 0.293 276 I C 0.445 176.652 176.117 0.150 0.000 1.101 276 I CA 0.006 61.435 61.300 0.215 0.000 1.334 276 I CB -0.809 37.265 38.000 0.123 0.000 1.421 276 I HN 0.117 nan 8.210 nan 0.000 0.513 277 K N 4.462 124.936 120.400 0.123 0.000 2.578 277 K HA 0.215 4.535 4.320 -0.000 0.000 0.269 277 K C 0.191 176.842 176.600 0.084 0.000 0.941 277 K CA -0.863 55.485 56.287 0.101 0.000 0.847 277 K CB 1.404 33.977 32.500 0.122 0.000 1.397 277 K HN 0.100 nan 8.250 nan 0.000 0.422 278 L N 1.816 123.087 121.223 0.081 0.000 2.123 278 L HA -0.287 4.053 4.340 -0.000 0.000 0.217 278 L C 1.656 178.594 176.870 0.114 0.000 1.081 278 L CA 2.301 57.202 54.840 0.101 0.000 0.772 278 L CB -0.532 41.601 42.059 0.124 0.000 0.890 278 L HN 0.834 nan 8.230 nan 0.000 0.437 279 E N -0.518 119.732 120.200 0.082 0.000 2.106 279 E HA -0.139 4.210 4.350 -0.000 0.000 0.192 279 E C 1.410 178.050 176.600 0.067 0.000 0.984 279 E CA 1.275 57.719 56.400 0.074 0.000 0.806 279 E CB -0.500 29.223 29.700 0.038 0.000 0.750 279 E HN 0.522 nan 8.360 nan 0.000 0.458 280 N N 0.216 118.941 118.700 0.042 0.000 2.416 280 N HA 0.121 4.861 4.740 -0.000 0.000 0.215 280 N C -0.879 174.619 175.510 -0.021 0.000 1.208 280 N CA 0.260 53.298 53.050 -0.019 0.000 0.834 280 N CB 0.107 38.611 38.487 0.028 0.000 1.072 280 N HN 0.096 nan 8.380 nan 0.000 0.472 281 L N 0.195 121.430 121.223 0.019 0.000 2.376 281 L HA 0.516 4.855 4.340 -0.000 0.000 0.275 281 L C -0.216 176.669 176.870 0.025 0.000 0.987 281 L CA -0.296 54.549 54.840 0.007 0.000 0.828 281 L CB 1.654 43.718 42.059 0.008 0.000 1.249 281 L HN -0.044 nan 8.230 nan 0.000 0.409 282 M N 2.998 122.596 119.600 -0.004 0.000 2.821 282 M HA 0.647 5.127 4.480 -0.000 0.000 0.294 282 M C -1.179 175.120 176.300 -0.001 0.000 1.195 282 M CA -0.814 54.489 55.300 0.005 0.000 0.784 282 M CB 2.736 35.307 32.600 -0.049 0.000 1.755 282 M HN 0.358 nan 8.290 nan 0.000 0.477 283 L N 0.925 122.141 121.223 -0.011 0.000 2.386 283 L HA 0.411 4.751 4.340 -0.000 0.000 0.271 283 L C -1.127 175.710 176.870 -0.055 0.000 0.993 283 L CA -1.030 53.804 54.840 -0.010 0.000 0.819 283 L CB 1.984 44.031 42.059 -0.021 0.000 1.294 283 L HN 0.684 nan 8.230 nan 0.000 0.414 284 D N 1.143 121.545 120.400 0.003 0.000 2.411 284 D HA 0.080 4.720 4.640 -0.000 0.000 0.251 284 D C 0.834 177.100 176.300 -0.058 0.000 1.201 284 D CA -0.724 53.267 54.000 -0.015 0.000 0.996 284 D CB 0.663 41.498 40.800 0.059 0.000 1.101 284 D HN 0.551 nan 8.370 nan 0.000 0.504 285 K N -0.835 119.532 120.400 -0.055 0.000 2.520 285 K HA -0.166 4.154 4.320 -0.000 0.000 0.197 285 K C -0.270 176.286 176.600 -0.073 0.000 1.044 285 K CA 1.186 57.430 56.287 -0.072 0.000 0.938 285 K CB -0.260 32.214 32.500 -0.043 0.000 0.767 285 K HN 0.290 nan 8.250 nan 0.000 0.481 286 D N -0.152 120.226 120.400 -0.036 0.000 2.431 286 D HA 0.108 4.748 4.640 -0.000 0.000 0.213 286 D C 0.804 177.008 176.300 -0.161 0.000 1.130 286 D CA 0.551 54.521 54.000 -0.050 0.000 0.834 286 D CB 1.066 41.917 40.800 0.086 0.000 0.985 286 D HN 0.431 nan 8.370 nan 0.000 0.504 287 G N 1.148 109.843 108.800 -0.176 0.000 2.159 287 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.256 287 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.256 287 G C 0.252 175.124 174.900 -0.047 0.000 0.977 287 G CA -0.188 44.776 45.100 -0.226 0.000 0.652 287 G HN 0.381 nan 8.290 nan 0.000 0.531 288 H N -0.312 118.839 119.070 0.134 0.000 2.511 288 H HA 0.419 4.975 4.556 -0.000 0.000 0.346 288 H C 1.060 176.497 175.328 0.182 0.000 1.128 288 H CA -0.269 55.920 56.048 0.235 0.000 1.342 288 H CB 1.216 31.136 29.762 0.263 0.000 1.470 288 H HN 0.225 nan 8.280 nan 0.000 0.546 289 I N 2.450 123.189 120.570 0.281 0.000 2.754 289 I HA -0.045 4.125 4.170 -0.000 0.000 0.285 289 I C 0.202 176.425 176.117 0.177 0.000 1.166 289 I CA 0.408 61.789 61.300 0.134 0.000 1.417 289 I CB 0.289 38.287 38.000 -0.003 0.000 1.382 289 I HN 0.202 nan 8.210 nan 0.000 0.588 290 K N 7.750 128.202 120.400 0.086 0.000 2.668 290 K HA 0.409 4.729 4.320 -0.000 0.000 0.246 290 K C -0.895 175.704 176.600 -0.002 0.000 0.976 290 K CA -0.471 55.858 56.287 0.071 0.000 0.902 290 K CB 1.609 34.133 32.500 0.040 0.000 1.172 290 K HN 0.477 nan 8.250 nan 0.000 0.452 291 I N 2.479 123.034 120.570 -0.025 0.000 2.471 291 I HA -0.018 4.152 4.170 -0.000 0.000 0.294 291 I C 0.950 177.023 176.117 -0.074 0.000 1.123 291 I CA 0.385 61.634 61.300 -0.085 0.000 1.336 291 I CB 0.390 38.260 38.000 -0.216 0.000 1.430 291 I HN 0.266 nan 8.210 nan 0.000 0.533 292 T N 4.461 118.934 114.554 -0.135 0.000 2.909 292 T HA 0.026 4.375 4.350 -0.000 0.000 0.289 292 T C 0.596 175.067 174.700 -0.382 0.000 1.005 292 T CA -0.384 61.520 62.100 -0.326 0.000 1.084 292 T CB 0.657 69.205 68.868 -0.534 0.000 0.975 292 T HN 0.506 nan 8.240 nan 0.000 0.509 293 D N 4.287 124.454 120.400 -0.388 0.000 3.038 293 D HA 0.225 4.865 4.640 -0.000 0.000 0.243 293 D C -0.704 175.600 176.300 0.005 0.000 1.245 293 D CA -0.056 53.880 54.000 -0.108 0.000 0.871 293 D CB -0.756 40.088 40.800 0.074 0.000 1.089 293 D HN 0.481 nan 8.370 nan 0.000 0.464 294 F N -3.370 116.599 119.950 0.032 0.000 2.829 294 F HA 0.401 4.928 4.527 -0.000 0.000 0.319 294 F C -0.185 175.668 175.800 0.087 0.000 1.153 294 F CA -1.720 56.298 58.000 0.029 0.000 0.912 294 F CB 0.374 39.413 39.000 0.065 0.000 1.292 294 F HN -0.199 nan 8.300 nan 0.000 0.447 295 G N 1.717 110.718 108.800 0.336 0.000 2.356 295 G HA2 0.645 4.605 3.960 -0.000 0.000 0.300 295 G HA3 0.645 4.605 3.960 -0.000 0.000 0.300 295 G C 0.184 175.264 174.900 0.300 0.000 1.107 295 G CA -0.074 45.169 45.100 0.238 0.000 0.960 295 G HN 1.338 nan 8.290 nan 0.000 0.418 314 P HA 0.337 nan 4.420 nan 0.000 0.271 314 P C 0.015 177.450 177.300 0.226 0.000 1.226 314 P CA -0.264 63.013 63.100 0.296 0.000 0.765 314 P CB 0.521 32.439 31.700 0.363 0.000 0.835 315 E N 1.753 122.039 120.200 0.142 0.000 2.392 315 E HA 0.005 4.354 4.350 -0.000 0.000 0.264 315 E C -0.738 175.926 176.600 0.108 0.000 1.024 315 E CA 0.449 56.939 56.400 0.149 0.000 0.903 315 E CB 0.434 30.198 29.700 0.105 0.000 0.963 315 E HN 0.461 nan 8.360 nan 0.000 0.432 316 Y N 2.475 122.879 120.300 0.173 0.000 2.562 316 Y HA 0.216 4.766 4.550 -0.000 0.000 0.363 316 Y C 0.034 176.123 175.900 0.315 0.000 0.991 316 Y CA -0.327 57.928 58.100 0.257 0.000 1.121 316 Y CB 0.440 39.068 38.460 0.279 0.000 1.159 316 Y HN 0.299 nan 8.280 nan 0.000 0.651 317 L N 1.784 123.132 121.223 0.209 0.000 2.483 317 L HA 0.223 4.563 4.340 -0.000 0.000 0.276 317 L C 0.975 177.709 176.870 -0.227 0.000 1.213 317 L CA -0.409 54.450 54.840 0.031 0.000 0.843 317 L CB 0.473 42.494 42.059 -0.063 0.000 1.107 317 L HN 0.462 nan 8.230 nan 0.000 0.487 318 A N 5.414 127.921 122.820 -0.521 0.000 2.483 318 A HA 0.187 4.507 4.320 -0.000 0.000 0.238 318 A C -1.183 175.882 177.584 -0.864 0.000 1.070 318 A CA -0.961 50.339 52.037 -1.229 0.000 0.770 318 A CB -0.184 18.356 19.000 -0.766 0.000 1.008 318 A HN 0.671 nan 8.150 nan 0.000 0.497 319 P HA -0.250 nan 4.420 nan 0.000 0.216 319 P C 1.076 178.123 177.300 -0.421 0.000 1.153 319 P CA 1.803 64.550 63.100 -0.588 0.000 0.858 319 P CB -0.018 31.383 31.700 -0.499 0.000 0.789 320 E N 0.189 120.163 120.200 -0.377 0.000 2.338 320 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 320 E C 1.870 178.299 176.600 -0.286 0.000 1.007 320 E CA 0.813 57.056 56.400 -0.262 0.000 0.849 320 E CB -1.206 28.379 29.700 -0.191 0.000 0.774 320 E HN 0.122 nan 8.360 nan 0.000 0.506 321 V N 1.547 121.224 119.914 -0.395 0.000 2.346 321 V HA -0.160 3.959 4.120 -0.000 0.000 0.244 321 V C 2.605 178.537 176.094 -0.271 0.000 1.037 321 V CA 1.055 63.083 62.300 -0.453 0.000 1.029 321 V CB -0.430 30.991 31.823 -0.671 0.000 0.663 321 V HN 0.183 nan 8.190 nan 0.000 0.454 322 L N -0.043 121.016 121.223 -0.273 0.000 2.046 322 L HA -0.215 4.124 4.340 -0.000 0.000 0.208 322 L C 2.555 179.371 176.870 -0.089 0.000 1.077 322 L CA 2.217 56.947 54.840 -0.182 0.000 0.747 322 L CB -0.414 41.397 42.059 -0.412 0.000 0.896 322 L HN 0.462 nan 8.230 nan 0.000 0.432 323 E N -0.227 119.874 120.200 -0.166 0.000 2.042 323 E HA -0.155 4.195 4.350 -0.000 0.000 0.189 323 E C 0.640 177.221 176.600 -0.032 0.000 0.974 323 E CA 1.071 57.427 56.400 -0.072 0.000 0.806 323 E CB 0.361 29.990 29.700 -0.119 0.000 0.769 323 E HN 0.346 nan 8.360 nan 0.000 0.451 324 D N 0.089 120.449 120.400 -0.067 0.000 2.462 324 D HA 0.049 4.689 4.640 -0.000 0.000 0.221 324 D C -0.237 176.045 176.300 -0.031 0.000 1.173 324 D CA -0.089 53.888 54.000 -0.038 0.000 0.831 324 D CB 0.165 40.940 40.800 -0.042 0.000 1.001 324 D HN 0.150 nan 8.370 nan 0.000 0.499 325 N N 1.880 120.554 118.700 -0.043 0.000 2.678 325 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 325 N C -0.870 174.654 175.510 0.023 0.000 1.119 325 N CA 0.550 53.599 53.050 -0.001 0.000 0.718 325 N CB -0.679 37.849 38.487 0.068 0.000 1.060 325 N HN 0.141 nan 8.380 nan 0.000 0.552 326 D N 0.154 120.510 120.400 -0.073 0.000 2.380 326 D HA 0.102 4.742 4.640 -0.000 0.000 0.230 326 D C -0.729 175.509 176.300 -0.103 0.000 1.154 326 D CA -0.217 53.760 54.000 -0.038 0.000 0.859 326 D CB -0.146 40.622 40.800 -0.053 0.000 1.045 326 D HN 0.247 nan 8.370 nan 0.000 0.495 327 Y N 2.649 122.918 120.300 -0.052 0.000 2.812 327 Y HA 0.408 4.958 4.550 -0.000 0.000 0.354 327 Y C 1.234 177.095 175.900 -0.065 0.000 1.276 327 Y CA -0.440 57.626 58.100 -0.057 0.000 1.639 327 Y CB 0.896 39.323 38.460 -0.056 0.000 1.741 327 Y HN 0.372 nan 8.280 nan 0.000 0.479 328 G N 0.358 109.167 108.800 0.016 0.000 2.502 328 G HA2 0.265 4.225 3.960 -0.000 0.000 0.305 328 G HA3 0.265 4.225 3.960 -0.000 0.000 0.305 328 G C 0.601 175.455 174.900 -0.077 0.000 1.190 328 G CA -0.809 44.277 45.100 -0.024 0.000 0.933 328 G HN 0.563 nan 8.290 nan 0.000 0.503 329 R N 0.411 120.806 120.500 -0.175 0.000 2.190 329 R HA -0.322 4.017 4.340 -0.000 0.000 0.255 329 R C 2.822 178.995 176.300 -0.212 0.000 1.143 329 R CA 2.198 58.050 56.100 -0.414 0.000 0.965 329 R CB -0.811 29.246 30.300 -0.405 0.000 0.889 329 R HN 0.535 nan 8.270 nan 0.000 0.448 330 A N 1.115 123.941 122.820 0.010 0.000 1.940 330 A HA -0.223 4.097 4.320 -0.000 0.000 0.221 330 A C 2.438 180.113 177.584 0.151 0.000 1.190 330 A CA 2.235 54.380 52.037 0.180 0.000 0.647 330 A CB -1.085 18.004 19.000 0.149 0.000 0.821 330 A HN 0.356 nan 8.150 nan 0.000 0.457 331 V N -2.265 117.680 119.914 0.052 0.000 2.867 331 V HA -0.185 3.935 4.120 -0.000 0.000 0.260 331 V C 1.433 177.614 176.094 0.145 0.000 1.099 331 V CA 2.428 64.783 62.300 0.092 0.000 1.122 331 V CB -0.739 31.073 31.823 -0.019 0.000 0.708 331 V HN 0.449 nan 8.190 nan 0.000 0.490 332 D N -0.265 120.128 120.400 -0.011 0.000 2.234 332 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 332 D C 1.786 178.029 176.300 -0.095 0.000 0.962 332 D CA 1.417 55.359 54.000 -0.097 0.000 0.855 332 D CB -0.172 40.480 40.800 -0.246 0.000 0.951 332 D HN 0.725 nan 8.370 nan 0.000 0.500 333 W N 0.751 122.189 121.300 0.229 0.000 2.379 333 W HA -0.094 4.566 4.660 -0.000 0.000 0.307 333 W C 2.445 179.065 176.519 0.167 0.000 1.200 333 W CA -0.196 57.251 57.345 0.170 0.000 1.297 333 W CB -0.480 29.080 29.460 0.166 0.000 1.140 333 W HN 0.043 nan 8.180 nan 0.000 0.507 334 W N 1.806 123.257 121.300 0.251 0.000 2.335 334 W HA -0.193 4.467 4.660 -0.000 0.000 0.311 334 W C 1.934 178.523 176.519 0.116 0.000 1.213 334 W CA 2.343 59.778 57.345 0.151 0.000 1.274 334 W CB -1.080 28.440 29.460 0.099 0.000 1.148 334 W HN -0.019 nan 8.180 nan 0.000 0.498 335 G N 1.795 110.766 108.800 0.284 0.000 2.491 335 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.218 335 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.218 335 G C 1.422 176.350 174.900 0.047 0.000 1.180 335 G CA 1.497 46.693 45.100 0.160 0.000 0.774 335 G HN 0.327 nan 8.290 nan 0.000 0.562 336 L N 1.618 122.906 121.223 0.108 0.000 1.970 336 L HA 0.088 4.428 4.340 -0.000 0.000 0.212 336 L C 2.907 179.797 176.870 0.033 0.000 1.071 336 L CA 2.660 57.574 54.840 0.124 0.000 0.751 336 L CB -1.204 41.032 42.059 0.295 0.000 0.889 336 L HN 0.208 nan 8.230 nan 0.000 0.432 337 G N -0.780 108.016 108.800 -0.007 0.000 2.586 337 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 337 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 337 G C 1.543 176.294 174.900 -0.248 0.000 1.216 337 G CA 1.767 46.782 45.100 -0.143 0.000 0.786 337 G HN 0.377 nan 8.290 nan 0.000 0.583 338 V N 0.643 120.277 119.914 -0.467 0.000 2.324 338 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 338 V C 3.072 179.031 176.094 -0.225 0.000 1.060 338 V CA 1.730 63.739 62.300 -0.484 0.000 1.042 338 V CB -0.664 30.820 31.823 -0.565 0.000 0.650 338 V HN 0.276 nan 8.190 nan 0.000 0.450 339 V N -0.838 119.008 119.914 -0.113 0.000 2.515 339 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 339 V C 2.136 178.242 176.094 0.019 0.000 1.058 339 V CA 1.980 64.271 62.300 -0.016 0.000 1.064 339 V CB -0.612 31.231 31.823 0.034 0.000 0.675 339 V HN 0.487 nan 8.190 nan 0.000 0.461 340 M N -1.675 117.924 119.600 -0.003 0.000 2.495 340 M HA 0.061 4.541 4.480 -0.000 0.000 0.237 340 M C 1.889 178.169 176.300 -0.034 0.000 1.131 340 M CA 0.683 55.976 55.300 -0.011 0.000 1.032 340 M CB -0.038 32.526 32.600 -0.059 0.000 1.513 340 M HN 0.454 nan 8.290 nan 0.000 0.488 341 Y N 1.024 121.223 120.300 -0.169 0.000 2.365 341 Y HA 0.008 4.558 4.550 -0.000 0.000 0.293 341 Y C 2.073 177.884 175.900 -0.148 0.000 1.119 341 Y CA 1.318 59.320 58.100 -0.164 0.000 1.203 341 Y CB 0.108 38.437 38.460 -0.219 0.000 1.026 341 Y HN 0.202 nan 8.280 nan 0.000 0.549 342 E N -0.171 120.110 120.200 0.134 0.000 2.016 342 E HA -0.182 4.168 4.350 -0.000 0.000 0.190 342 E C 2.180 178.788 176.600 0.013 0.000 0.985 342 E CA 1.222 57.664 56.400 0.070 0.000 0.802 342 E CB -0.153 29.560 29.700 0.022 0.000 0.762 342 E HN 0.456 nan 8.360 nan 0.000 0.448 343 M N -0.126 119.507 119.600 0.055 0.000 2.108 343 M HA -0.258 4.222 4.480 -0.000 0.000 0.257 343 M C 2.252 178.587 176.300 0.058 0.000 1.071 343 M CA 1.735 57.104 55.300 0.115 0.000 1.093 343 M CB -0.102 32.733 32.600 0.391 0.000 1.345 343 M HN 0.216 nan 8.290 nan 0.000 0.403 344 M N -2.006 117.596 119.600 0.004 0.000 2.357 344 M HA -0.101 4.379 4.480 -0.000 0.000 0.266 344 M C 2.072 178.296 176.300 -0.127 0.000 1.095 344 M CA 0.819 56.088 55.300 -0.052 0.000 1.156 344 M CB -0.053 32.477 32.600 -0.117 0.000 1.365 344 M HN 0.346 nan 8.290 nan 0.000 0.447 345 C N -0.031 119.160 119.300 -0.182 0.000 2.495 345 C HA 0.249 4.709 4.460 -0.000 0.000 0.275 345 C C 1.847 176.750 174.990 -0.146 0.000 1.392 345 C CA 0.619 59.510 59.018 -0.212 0.000 1.766 345 C CB -0.761 26.770 27.740 -0.348 0.000 1.933 345 C HN 0.853 nan 8.230 nan 0.000 0.519 346 G N 1.431 110.161 108.800 -0.116 0.000 2.159 346 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.256 346 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.256 346 G C 0.030 174.875 174.900 -0.092 0.000 0.977 346 G CA 0.573 45.599 45.100 -0.124 0.000 0.652 346 G HN 0.796 nan 8.290 nan 0.000 0.531 347 R N -1.720 118.738 120.500 -0.070 0.000 2.712 347 R HA 0.713 5.053 4.340 -0.000 0.000 0.272 347 R C -0.479 175.813 176.300 -0.014 0.000 1.032 347 R CA -1.303 54.756 56.100 -0.067 0.000 0.874 347 R CB 0.656 30.738 30.300 -0.362 0.000 1.256 347 R HN 0.142 nan 8.270 nan 0.000 0.468 348 L N 1.599 122.817 121.223 -0.008 0.000 2.453 348 L HA 0.318 4.658 4.340 -0.000 0.000 0.261 348 L C -1.184 175.452 176.870 -0.389 0.000 1.179 348 L CA -2.059 52.652 54.840 -0.215 0.000 0.813 348 L CB 0.718 42.730 42.059 -0.080 0.000 1.110 348 L HN 0.603 nan 8.230 nan 0.000 0.466 349 P HA -0.191 nan 4.420 nan 0.000 0.222 349 P C 0.445 177.330 177.300 -0.691 0.000 1.142 349 P CA 1.717 64.071 63.100 -1.243 0.000 0.788 349 P CB 0.013 30.708 31.700 -1.674 0.000 0.767 350 F N -2.643 117.393 119.950 0.144 0.000 2.815 350 F HA 0.222 4.749 4.527 -0.000 0.000 0.335 350 F C 1.857 177.836 175.800 0.299 0.000 1.179 350 F CA -1.050 57.082 58.000 0.219 0.000 1.204 350 F CB -0.471 38.629 39.000 0.166 0.000 1.050 350 F HN -0.181 nan 8.300 nan 0.000 0.510 351 Y N 0.937 121.365 120.300 0.214 0.000 2.271 351 Y HA -0.348 4.202 4.550 -0.000 0.000 0.284 351 Y C 1.479 177.473 175.900 0.156 0.000 1.189 351 Y CA 2.043 60.249 58.100 0.178 0.000 1.229 351 Y CB -0.860 37.669 38.460 0.116 0.000 0.973 351 Y HN 0.347 nan 8.280 nan 0.000 0.537 352 N N 0.190 118.659 118.700 -0.385 0.000 2.349 352 N HA -0.050 4.690 4.740 -0.000 0.000 0.202 352 N C -0.149 175.301 175.510 -0.099 0.000 1.041 352 N CA -0.062 52.707 53.050 -0.467 0.000 0.970 352 N CB -0.695 37.491 38.487 -0.501 0.000 1.173 352 N HN 0.297 nan 8.380 nan 0.000 0.493 353 Q N 2.124 121.927 119.800 0.005 0.000 3.520 353 Q HA -0.211 4.129 4.340 -0.000 0.000 0.395 353 Q C 0.056 176.063 176.000 0.012 0.000 1.035 353 Q CA 0.356 56.167 55.803 0.014 0.000 1.260 353 Q CB 0.090 28.841 28.738 0.022 0.000 1.061 353 Q HN 0.390 nan 8.270 nan 0.000 0.469 354 D N 1.269 121.670 120.400 0.001 0.000 1.984 354 D HA -0.343 4.297 4.640 -0.000 0.000 0.626 354 D C 0.963 177.330 176.300 0.111 0.000 0.610 354 D CA 2.667 56.684 54.000 0.029 0.000 1.641 354 D CB 0.035 40.840 40.800 0.007 0.000 0.347 354 D HN 0.950 nan 8.370 nan 0.000 0.194 355 H N -2.105 116.941 119.070 -0.040 0.000 1.807 355 H HA 0.100 4.655 4.556 -0.000 0.000 0.116 355 H C 1.004 176.303 175.328 -0.049 0.000 0.915 355 H CA 0.725 56.751 56.048 -0.037 0.000 0.423 355 H CB -0.415 29.335 29.762 -0.019 0.000 0.323 355 H HN 0.256 nan 8.280 nan 0.000 0.218 356 E N 0.937 121.097 120.200 -0.067 0.000 2.478 356 E HA 0.055 4.405 4.350 -0.000 0.000 0.198 356 E C 1.301 177.827 176.600 -0.124 0.000 1.046 356 E CA 0.381 56.724 56.400 -0.095 0.000 0.870 356 E CB 0.201 29.891 29.700 -0.016 0.000 0.818 356 E HN 0.319 nan 8.360 nan 0.000 0.527 357 R N 0.217 120.629 120.500 -0.147 0.000 2.310 357 R HA 0.119 4.459 4.340 -0.000 0.000 0.202 357 R C 1.721 177.885 176.300 -0.226 0.000 0.933 357 R CA 0.016 56.025 56.100 -0.153 0.000 1.054 357 R CB 0.077 30.286 30.300 -0.153 0.000 0.985 357 R HN 0.173 nan 8.270 nan 0.000 0.489 358 L N -0.452 120.604 121.223 -0.277 0.000 2.046 358 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 358 L C 1.988 178.736 176.870 -0.203 0.000 1.077 358 L CA 1.372 56.021 54.840 -0.317 0.000 0.747 358 L CB -0.406 41.413 42.059 -0.400 0.000 0.896 358 L HN 0.196 nan 8.230 nan 0.000 0.432 359 F N 1.389 121.205 119.950 -0.224 0.000 2.065 359 F HA -0.304 4.223 4.527 -0.000 0.000 0.298 359 F C 2.357 178.067 175.800 -0.150 0.000 1.112 359 F CA 2.195 60.098 58.000 -0.162 0.000 1.212 359 F CB -0.034 38.886 39.000 -0.132 0.000 0.975 359 F HN 0.053 nan 8.300 nan 0.000 0.476 360 E N 0.573 120.811 120.200 0.064 0.000 2.106 360 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 360 E C 2.297 178.792 176.600 -0.175 0.000 0.984 360 E CA 1.460 57.843 56.400 -0.029 0.000 0.806 360 E CB -0.515 29.184 29.700 -0.001 0.000 0.750 360 E HN 0.443 nan 8.360 nan 0.000 0.458 361 L N 0.435 121.483 121.223 -0.293 0.000 1.976 361 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 361 L C 2.435 179.162 176.870 -0.238 0.000 1.071 361 L CA 1.283 55.815 54.840 -0.514 0.000 0.746 361 L CB -0.503 40.870 42.059 -1.144 0.000 0.890 361 L HN 0.157 nan 8.230 nan 0.000 0.432 362 I N -0.333 120.181 120.570 -0.093 0.000 2.335 362 I HA -0.325 3.845 4.170 -0.000 0.000 0.251 362 I C 2.358 178.475 176.117 -0.001 0.000 1.129 362 I CA 1.336 62.745 61.300 0.183 0.000 1.402 362 I CB -0.157 37.894 38.000 0.085 0.000 1.069 362 I HN 0.270 nan 8.210 nan 0.000 0.424 363 L N -0.815 120.302 121.223 -0.176 0.000 2.168 363 L HA 0.010 4.350 4.340 -0.000 0.000 0.203 363 L C 1.876 178.691 176.870 -0.091 0.000 1.078 363 L CA 1.026 55.743 54.840 -0.206 0.000 0.780 363 L CB -0.002 41.839 42.059 -0.363 0.000 0.939 363 L HN 0.188 nan 8.230 nan 0.000 0.451 364 M N -1.504 118.056 119.600 -0.067 0.000 2.502 364 M HA 0.187 4.667 4.480 -0.000 0.000 0.351 364 M C -0.363 175.945 176.300 0.014 0.000 1.118 364 M CA -0.043 55.244 55.300 -0.022 0.000 0.952 364 M CB 0.943 33.524 32.600 -0.032 0.000 1.424 364 M HN -0.125 nan 8.290 nan 0.000 0.529 365 E N 2.771 123.003 120.200 0.054 0.000 2.158 365 E HA 0.204 4.554 4.350 -0.000 0.000 0.271 365 E C -0.591 176.137 176.600 0.214 0.000 0.911 365 E CA -0.460 56.005 56.400 0.109 0.000 0.767 365 E CB 0.939 30.655 29.700 0.026 0.000 1.120 365 E HN 0.306 nan 8.360 nan 0.000 0.405 366 E N 4.483 124.767 120.200 0.141 0.000 2.415 366 E HA 0.060 4.410 4.350 -0.000 0.000 0.263 366 E C -0.305 176.338 176.600 0.071 0.000 0.995 366 E CA -0.085 56.376 56.400 0.102 0.000 0.915 366 E CB 0.592 30.330 29.700 0.063 0.000 0.951 366 E HN 0.489 nan 8.360 nan 0.000 0.449 367 I N 3.643 124.176 120.570 -0.061 0.000 2.337 367 I HA 0.122 4.292 4.170 -0.000 0.000 0.291 367 I C 0.803 176.554 176.117 -0.610 0.000 1.046 367 I CA -0.352 60.744 61.300 -0.339 0.000 1.324 367 I CB 0.539 38.289 38.000 -0.417 0.000 1.409 367 I HN 0.558 nan 8.210 nan 0.000 0.494 368 R N 6.003 126.241 120.500 -0.436 0.000 2.490 368 R HA 0.449 4.789 4.340 -0.000 0.000 0.278 368 R C -1.457 174.525 176.300 -0.529 0.000 1.069 368 R CA -0.121 55.744 56.100 -0.391 0.000 1.080 368 R CB 0.691 30.929 30.300 -0.104 0.000 1.030 368 R HN 0.289 nan 8.270 nan 0.000 0.491 369 F N 3.977 123.945 119.950 0.030 0.000 2.482 369 F HA 0.432 4.959 4.527 -0.000 0.000 0.331 369 F C -1.609 174.133 175.800 -0.096 0.000 1.115 369 F CA -2.617 55.333 58.000 -0.085 0.000 0.955 369 F CB 1.220 40.147 39.000 -0.122 0.000 1.136 369 F HN 0.500 nan 8.300 nan 0.000 0.452 370 P HA 0.120 nan 4.420 nan 0.000 0.270 370 P C 0.519 177.825 177.300 0.009 0.000 1.216 370 P CA -0.044 63.047 63.100 -0.015 0.000 0.788 370 P CB 0.772 32.425 31.700 -0.080 0.000 0.883 371 R N -0.218 120.282 120.500 0.001 0.000 2.119 371 R HA -0.033 4.306 4.340 -0.000 0.000 0.222 371 R C 1.625 177.915 176.300 -0.017 0.000 1.088 371 R CA 1.207 57.309 56.100 0.003 0.000 0.984 371 R CB -0.731 29.572 30.300 0.005 0.000 0.884 371 R HN 0.506 nan 8.270 nan 0.000 0.447 372 T N 0.964 115.500 114.554 -0.029 0.000 3.745 372 T HA 0.073 4.423 4.350 -0.000 0.000 0.253 372 T C -0.247 174.421 174.700 -0.054 0.000 1.088 372 T CA 0.043 62.120 62.100 -0.038 0.000 0.969 372 T CB -0.493 68.350 68.868 -0.040 0.000 1.075 372 T HN -0.154 nan 8.240 nan 0.000 0.608 373 L N 2.691 123.878 121.223 -0.060 0.000 2.322 373 L HA 0.498 4.837 4.340 -0.000 0.000 0.281 373 L C 0.357 177.183 176.870 -0.073 0.000 1.014 373 L CA -0.452 54.335 54.840 -0.088 0.000 0.815 373 L CB 1.890 43.867 42.059 -0.137 0.000 1.247 373 L HN 0.359 nan 8.230 nan 0.000 0.421 374 S N 5.417 121.083 115.700 -0.056 0.000 2.544 374 S HA 0.130 4.600 4.470 -0.000 0.000 0.290 374 S C -1.461 173.113 174.600 -0.044 0.000 1.276 374 S CA -0.625 57.556 58.200 -0.031 0.000 1.075 374 S CB 0.252 63.458 63.200 0.009 0.000 0.849 374 S HN 0.644 nan 8.310 nan 0.000 0.494 375 P HA -0.256 nan 4.420 nan 0.000 0.218 375 P C 1.228 178.509 177.300 -0.032 0.000 1.147 375 P CA 1.681 64.754 63.100 -0.045 0.000 0.827 375 P CB 0.043 31.724 31.700 -0.031 0.000 0.778 376 E N 0.450 120.658 120.200 0.014 0.000 2.051 376 E HA -0.071 4.279 4.350 -0.000 0.000 0.189 376 E C 2.217 178.889 176.600 0.119 0.000 0.979 376 E CA 1.158 57.624 56.400 0.110 0.000 0.803 376 E CB -1.344 28.434 29.700 0.130 0.000 0.761 376 E HN 0.160 nan 8.360 nan 0.000 0.451 377 A N 2.349 125.188 122.820 0.032 0.000 1.908 377 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 377 A C 2.269 179.609 177.584 -0.407 0.000 1.181 377 A CA 2.275 54.140 52.037 -0.286 0.000 0.627 377 A CB -0.671 18.171 19.000 -0.264 0.000 0.818 377 A HN 0.292 nan 8.150 nan 0.000 0.445 378 K N -0.693 119.486 120.400 -0.368 0.000 2.209 378 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 378 K C 2.188 178.464 176.600 -0.539 0.000 1.048 378 K CA 1.368 57.289 56.287 -0.611 0.000 0.940 378 K CB -0.162 32.088 32.500 -0.417 0.000 0.729 378 K HN 0.404 nan 8.250 nan 0.000 0.451 379 S N 0.272 115.826 115.700 -0.243 0.000 2.377 379 S HA -0.058 4.412 4.470 -0.000 0.000 0.223 379 S C 1.704 176.174 174.600 -0.217 0.000 1.030 379 S CA 0.638 58.791 58.200 -0.078 0.000 0.970 379 S CB -0.199 63.123 63.200 0.202 0.000 0.830 379 S HN 0.338 nan 8.310 nan 0.000 0.473 380 L N 2.154 123.122 121.223 -0.425 0.000 1.961 380 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 380 L C 2.124 178.737 176.870 -0.428 0.000 1.072 380 L CA 1.845 56.255 54.840 -0.718 0.000 0.749 380 L CB -0.904 40.714 42.059 -0.734 0.000 0.889 380 L HN 0.358 nan 8.230 nan 0.000 0.432 381 L N -0.417 120.548 121.223 -0.430 0.000 2.021 381 L HA -0.295 4.045 4.340 -0.000 0.000 0.215 381 L C 2.683 179.491 176.870 -0.104 0.000 1.074 381 L CA 1.565 56.248 54.840 -0.261 0.000 0.760 381 L CB -1.176 40.698 42.059 -0.308 0.000 0.889 381 L HN 0.451 nan 8.230 nan 0.000 0.433 382 A N 0.222 122.906 122.820 -0.226 0.000 1.940 382 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 382 A C 2.402 180.018 177.584 0.053 0.000 1.176 382 A CA 1.909 53.984 52.037 0.064 0.000 0.631 382 A CB -1.224 17.780 19.000 0.005 0.000 0.814 382 A HN 0.489 nan 8.150 nan 0.000 0.446 383 G N -0.453 108.318 108.800 -0.049 0.000 2.394 383 G HA2 -0.069 3.890 3.960 -0.000 0.000 0.215 383 G HA3 -0.069 3.890 3.960 -0.000 0.000 0.215 383 G C 1.431 176.347 174.900 0.025 0.000 1.165 383 G CA 0.815 45.904 45.100 -0.019 0.000 0.784 383 G HN 0.431 nan 8.290 nan 0.000 0.535 384 L N -0.056 121.161 121.223 -0.010 0.000 2.465 384 L HA 0.187 4.527 4.340 -0.000 0.000 0.224 384 L C 1.756 178.697 176.870 0.118 0.000 1.145 384 L CA 0.339 55.217 54.840 0.065 0.000 0.834 384 L CB -0.072 41.993 42.059 0.010 0.000 0.944 384 L HN 0.196 nan 8.230 nan 0.000 0.451 385 L N -1.190 120.099 121.223 0.110 0.000 2.857 385 L HA 0.164 4.504 4.340 -0.000 0.000 0.249 385 L C 0.354 177.454 176.870 0.382 0.000 1.172 385 L CA -0.323 54.625 54.840 0.180 0.000 0.980 385 L CB 0.082 42.136 42.059 -0.007 0.000 1.299 385 L HN -0.035 nan 8.230 nan 0.000 0.535 386 K N 1.621 122.192 120.400 0.284 0.000 2.484 386 K HA -0.002 4.318 4.320 -0.000 0.000 0.280 386 K C 0.791 177.543 176.600 0.253 0.000 1.013 386 K CA 0.279 56.703 56.287 0.228 0.000 1.029 386 K CB 0.868 33.462 32.500 0.156 0.000 0.902 386 K HN 0.136 nan 8.250 nan 0.000 0.481 387 K N 0.894 121.404 120.400 0.185 0.000 2.515 387 K HA -0.082 4.238 4.320 -0.000 0.000 0.196 387 K C 0.347 176.950 176.600 0.004 0.000 1.038 387 K CA 0.592 56.922 56.287 0.072 0.000 0.967 387 K CB 0.199 32.725 32.500 0.043 0.000 0.780 387 K HN 0.409 nan 8.250 nan 0.000 0.483 388 D N 0.477 120.907 120.400 0.049 0.000 2.349 388 D HA 0.083 4.723 4.640 -0.000 0.000 0.232 388 D C -1.732 174.598 176.300 0.050 0.000 1.071 388 D CA -2.483 51.533 54.000 0.027 0.000 0.832 388 D CB 1.677 42.498 40.800 0.036 0.000 1.086 388 D HN -0.137 nan 8.370 nan 0.000 0.504 389 P HA -0.140 nan 4.420 nan 0.000 0.216 389 P C 1.108 178.453 177.300 0.076 0.000 1.153 389 P CA 0.896 64.034 63.100 0.063 0.000 0.848 389 P CB 0.663 32.377 31.700 0.024 0.000 0.787 390 K N -0.324 120.105 120.400 0.048 0.000 2.160 390 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 390 K C 2.164 178.796 176.600 0.054 0.000 1.047 390 K CA 1.402 57.717 56.287 0.046 0.000 0.930 390 K CB -0.169 32.349 32.500 0.030 0.000 0.720 390 K HN 0.293 nan 8.250 nan 0.000 0.450 391 Q N -0.356 119.479 119.800 0.060 0.000 2.282 391 Q HA 0.072 4.411 4.340 -0.000 0.000 0.206 391 Q C 0.079 176.125 176.000 0.078 0.000 0.878 391 Q CA -0.258 55.582 55.803 0.062 0.000 0.944 391 Q CB 0.706 29.479 28.738 0.059 0.000 1.100 391 Q HN 0.116 nan 8.270 nan 0.000 0.509 392 R N 1.299 121.860 120.500 0.103 0.000 2.694 392 R HA 0.123 4.463 4.340 -0.000 0.000 0.268 392 R C -0.297 176.047 176.300 0.073 0.000 1.061 392 R CA -0.158 56.019 56.100 0.128 0.000 1.133 392 R CB 0.425 30.851 30.300 0.209 0.000 1.020 392 R HN 0.158 nan 8.270 nan 0.000 0.475 393 L N 4.921 126.167 121.223 0.038 0.000 2.565 393 L HA 0.096 4.436 4.340 -0.000 0.000 0.275 393 L C 0.612 177.359 176.870 -0.205 0.000 1.137 393 L CA 1.483 56.288 54.840 -0.059 0.000 0.915 393 L CB 0.136 42.147 42.059 -0.080 0.000 1.232 393 L HN 1.128 nan 8.230 nan 0.000 0.473 394 G N 2.990 111.630 108.800 -0.267 0.000 2.184 394 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.206 394 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.206 394 G C 0.721 175.639 174.900 0.029 0.000 0.995 394 G CA -0.017 44.748 45.100 -0.559 0.000 0.651 394 G HN 0.862 nan 8.290 nan 0.000 0.511 395 G N 0.435 109.303 108.800 0.112 0.000 3.042 395 G HA2 0.510 4.470 3.960 -0.000 0.000 0.212 395 G HA3 0.510 4.470 3.960 -0.000 0.000 0.212 395 G C 0.912 175.874 174.900 0.104 0.000 1.166 395 G CA 1.067 46.274 45.100 0.179 0.000 0.767 395 G HN 1.172 nan 8.290 nan 0.000 0.546 396 G N 0.822 109.659 108.800 0.061 0.000 2.503 396 G HA2 0.427 4.387 3.960 -0.000 0.000 0.257 396 G HA3 0.427 4.387 3.960 -0.000 0.000 0.257 396 G C -0.554 174.377 174.900 0.052 0.000 1.214 396 G CA -0.824 44.301 45.100 0.042 0.000 0.839 396 G HN -0.037 nan 8.290 nan 0.000 0.559 397 P HA -0.173 nan 4.420 nan 0.000 0.221 397 P C 1.498 178.822 177.300 0.040 0.000 1.141 397 P CA 1.454 64.578 63.100 0.039 0.000 0.794 397 P CB 0.385 32.101 31.700 0.027 0.000 0.764 398 S N -1.685 114.034 115.700 0.032 0.000 2.558 398 S HA 0.017 4.487 4.470 -0.000 0.000 0.217 398 S C 0.841 175.462 174.600 0.036 0.000 0.975 398 S CA 0.594 58.807 58.200 0.021 0.000 0.912 398 S CB -0.878 62.322 63.200 -0.000 0.000 0.776 398 S HN 0.053 nan 8.310 nan 0.000 0.526 399 D N 0.791 121.237 120.400 0.077 0.000 3.608 399 D HA -0.345 4.295 4.640 -0.000 0.000 0.152 399 D C 1.230 177.548 176.300 0.029 0.000 0.971 399 D CA 2.069 56.179 54.000 0.183 0.000 1.072 399 D CB -1.415 39.566 40.800 0.302 0.000 0.507 399 D HN 0.440 nan 8.370 nan 0.000 0.520 400 A N -0.621 122.274 122.820 0.125 0.000 1.958 400 A HA -0.299 4.020 4.320 -0.000 0.000 0.221 400 A C 1.975 179.385 177.584 -0.290 0.000 1.178 400 A CA 2.980 54.921 52.037 -0.160 0.000 0.642 400 A CB -0.672 18.335 19.000 0.012 0.000 0.816 400 A HN 0.502 nan 8.150 nan 0.000 0.453 401 K N -0.594 119.704 120.400 -0.170 0.000 2.034 401 K HA -0.252 4.068 4.320 -0.000 0.000 0.214 401 K C 1.979 178.499 176.600 -0.134 0.000 1.051 401 K CA 2.047 58.242 56.287 -0.153 0.000 0.931 401 K CB -0.281 32.174 32.500 -0.075 0.000 0.715 401 K HN 0.654 nan 8.250 nan 0.000 0.446 402 E N -0.062 120.062 120.200 -0.127 0.000 2.147 402 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 402 E C 1.855 178.402 176.600 -0.087 0.000 1.005 402 E CA 1.619 57.963 56.400 -0.092 0.000 0.810 402 E CB 0.036 29.668 29.700 -0.113 0.000 0.736 402 E HN 0.090 nan 8.360 nan 0.000 0.460 403 V N 0.193 119.949 119.914 -0.264 0.000 2.649 403 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 403 V C 2.065 178.137 176.094 -0.037 0.000 1.054 403 V CA 1.214 63.390 62.300 -0.207 0.000 1.073 403 V CB -0.222 31.207 31.823 -0.656 0.000 0.699 403 V HN 0.309 nan 8.190 nan 0.000 0.463 404 M N -0.416 119.056 119.600 -0.214 0.000 2.229 404 M HA -0.106 4.374 4.480 -0.000 0.000 0.264 404 M C 1.529 178.053 176.300 0.374 0.000 1.063 404 M CA 1.555 56.814 55.300 -0.069 0.000 1.114 404 M CB -0.116 32.078 32.600 -0.677 0.000 1.387 404 M HN 0.340 nan 8.290 nan 0.000 0.420 405 E N -0.829 119.491 120.200 0.201 0.000 2.419 405 E HA 0.013 4.362 4.350 -0.000 0.000 0.190 405 E C 0.160 176.885 176.600 0.207 0.000 1.040 405 E CA -0.184 56.337 56.400 0.202 0.000 0.900 405 E CB 0.013 29.772 29.700 0.099 0.000 1.054 405 E HN 0.379 nan 8.360 nan 0.000 0.462 406 H N 1.458 120.679 119.070 0.251 0.000 2.562 406 H HA 0.125 4.681 4.556 -0.000 0.000 0.352 406 H C 1.304 176.743 175.328 0.184 0.000 1.125 406 H CA 0.116 56.287 56.048 0.205 0.000 1.379 406 H CB 0.992 30.898 29.762 0.240 0.000 1.464 406 H HN 0.014 nan 8.280 nan 0.000 0.563 407 R N 3.162 123.194 120.500 -0.779 0.000 2.165 407 R HA -0.257 4.082 4.340 -0.000 0.000 0.254 407 R C 1.686 177.857 176.300 -0.214 0.000 1.153 407 R CA 2.230 58.042 56.100 -0.481 0.000 0.971 407 R CB -0.496 29.480 30.300 -0.540 0.000 0.878 407 R HN 0.640 nan 8.270 nan 0.000 0.449 408 F N 0.156 120.039 119.950 -0.112 0.000 2.333 408 F HA -0.087 4.439 4.527 -0.000 0.000 0.300 408 F C 0.321 175.976 175.800 -0.243 0.000 1.083 408 F CA 1.007 58.937 58.000 -0.116 0.000 1.395 408 F CB 0.091 38.959 39.000 -0.220 0.000 1.056 408 F HN -0.049 nan 8.300 nan 0.000 0.529 409 F N 0.731 120.681 119.950 0.001 0.000 2.732 409 F HA 0.234 4.760 4.527 -0.000 0.000 0.312 409 F C 1.024 176.720 175.800 -0.174 0.000 1.240 409 F CA -0.442 57.491 58.000 -0.112 0.000 1.211 409 F CB 0.010 39.130 39.000 0.200 0.000 1.331 409 F HN -0.031 nan 8.300 nan 0.000 0.537 410 L N 0.685 121.843 121.223 -0.109 0.000 2.071 410 L HA -0.024 4.316 4.340 -0.000 0.000 0.201 410 L C 2.229 179.004 176.870 -0.158 0.000 1.076 410 L CA 1.326 56.100 54.840 -0.110 0.000 0.755 410 L CB -0.461 41.523 42.059 -0.126 0.000 0.915 410 L HN 0.240 nan 8.230 nan 0.000 0.445 411 S N 0.543 116.127 115.700 -0.194 0.000 2.872 411 S HA 0.054 4.524 4.470 -0.000 0.000 0.240 411 S C 0.498 174.957 174.600 -0.236 0.000 0.983 411 S CA -0.113 57.974 58.200 -0.188 0.000 1.012 411 S CB -1.425 61.664 63.200 -0.184 0.000 0.797 411 S HN 0.259 nan 8.310 nan 0.000 0.540 412 I N 2.893 123.267 120.570 -0.326 0.000 2.315 412 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 412 I C 0.300 176.060 176.117 -0.595 0.000 1.006 412 I CA -0.842 60.110 61.300 -0.581 0.000 1.265 412 I CB 0.668 38.055 38.000 -1.021 0.000 1.387 412 I HN 0.332 nan 8.210 nan 0.000 0.475 413 N N 6.224 124.670 118.700 -0.424 0.000 2.949 413 N HA 0.095 4.834 4.740 -0.000 0.000 0.243 413 N C 0.701 176.129 175.510 -0.136 0.000 1.113 413 N CA -0.375 52.539 53.050 -0.225 0.000 0.980 413 N CB 0.439 38.863 38.487 -0.105 0.000 1.256 413 N HN 0.565 nan 8.380 nan 0.000 0.508 414 W N 1.126 122.420 121.300 -0.010 0.000 2.361 414 W HA -0.164 4.495 4.660 -0.000 0.000 0.270 414 W C 2.152 178.672 176.519 0.003 0.000 1.210 414 W CA 0.178 57.516 57.345 -0.011 0.000 1.174 414 W CB 0.252 29.700 29.460 -0.021 0.000 1.131 414 W HN 0.557 nan 8.180 nan 0.000 0.575 415 Q N -0.472 119.441 119.800 0.187 0.000 2.250 415 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 415 Q C 1.592 177.637 176.000 0.075 0.000 0.941 415 Q CA 0.815 56.685 55.803 0.111 0.000 0.872 415 Q CB -0.041 28.739 28.738 0.071 0.000 0.965 415 Q HN 0.241 nan 8.270 nan 0.000 0.480 416 D N -0.147 120.291 120.400 0.062 0.000 2.183 416 D HA -0.106 4.534 4.640 -0.000 0.000 0.203 416 D C 1.920 178.272 176.300 0.087 0.000 0.969 416 D CA 0.697 54.728 54.000 0.051 0.000 0.842 416 D CB 0.255 41.072 40.800 0.029 0.000 0.957 416 D HN 0.043 nan 8.370 nan 0.000 0.484 417 V N 1.721 121.710 119.914 0.125 0.000 2.214 417 V HA -0.258 3.861 4.120 -0.000 0.000 0.245 417 V C 2.850 179.108 176.094 0.273 0.000 1.047 417 V CA 2.059 64.488 62.300 0.215 0.000 0.998 417 V CB -1.120 30.874 31.823 0.286 0.000 0.633 417 V HN 0.161 nan 8.190 nan 0.000 0.446 418 V N -1.477 118.535 119.914 0.164 0.000 2.660 418 V HA -0.249 3.871 4.120 -0.000 0.000 0.257 418 V C 2.057 178.033 176.094 -0.197 0.000 1.088 418 V CA 1.908 64.145 62.300 -0.106 0.000 1.106 418 V CB -0.884 30.854 31.823 -0.142 0.000 0.686 418 V HN 0.582 nan 8.190 nan 0.000 0.481 419 Q N 0.120 119.881 119.800 -0.065 0.000 2.403 419 Q HA 0.131 4.471 4.340 -0.000 0.000 0.203 419 Q C 0.851 176.801 176.000 -0.084 0.000 0.932 419 Q CA 0.266 56.020 55.803 -0.081 0.000 0.945 419 Q CB 0.031 28.753 28.738 -0.026 0.000 1.045 419 Q HN 0.782 nan 8.270 nan 0.000 0.511 420 K N 0.077 120.432 120.400 -0.074 0.000 3.069 420 K HA -0.238 4.082 4.320 -0.000 0.000 0.267 420 K C 0.768 177.404 176.600 0.059 0.000 1.082 420 K CA 0.626 56.814 56.287 -0.166 0.000 0.782 420 K CB -0.541 31.756 32.500 -0.339 0.000 1.230 420 K HN -0.017 nan 8.250 nan 0.000 0.488 421 K N 0.747 121.207 120.400 0.100 0.000 2.067 421 K HA 0.190 4.510 4.320 -0.000 0.000 0.203 421 K C 0.977 177.671 176.600 0.156 0.000 1.048 421 K CA 0.553 56.901 56.287 0.102 0.000 0.954 421 K CB 0.115 32.649 32.500 0.057 0.000 0.737 421 K HN 0.213 nan 8.250 nan 0.000 0.444 422 L N 1.374 122.720 121.223 0.204 0.000 2.517 422 L HA -0.102 4.237 4.340 -0.000 0.000 0.294 422 L C 0.347 177.357 176.870 0.234 0.000 1.264 422 L CA -0.289 54.689 54.840 0.231 0.000 0.839 422 L CB -0.161 42.121 42.059 0.371 0.000 1.098 422 L HN 0.106 nan 8.230 nan 0.000 0.525 423 L N 4.767 126.033 121.223 0.071 0.000 2.289 423 L HA 0.441 4.781 4.340 -0.000 0.000 0.285 423 L C -2.107 174.561 176.870 -0.337 0.000 1.049 423 L CA -1.573 53.222 54.840 -0.075 0.000 0.804 423 L CB 1.024 43.019 42.059 -0.107 0.000 1.195 423 L HN 0.276 nan 8.230 nan 0.000 0.428 424 P HA 0.143 nan 4.420 nan 0.000 0.267 424 P C -2.307 174.561 177.300 -0.721 0.000 1.209 424 P CA -1.113 61.498 63.100 -0.815 0.000 0.763 424 P CB 0.453 31.811 31.700 -0.570 0.000 0.816 425 P HA -0.060 nan 4.420 nan 0.000 0.225 425 P C 0.014 177.168 177.300 -0.243 0.000 1.148 425 P CA 1.087 63.861 63.100 -0.543 0.000 0.779 425 P CB 0.086 31.410 31.700 -0.627 0.000 0.780 426 F N 0.599 120.317 119.950 -0.387 0.000 2.561 426 F HA 0.603 5.130 4.527 -0.000 0.000 0.313 426 F C -0.995 174.678 175.800 -0.211 0.000 1.126 426 F CA -2.302 55.556 58.000 -0.236 0.000 0.918 426 F CB 1.782 40.663 39.000 -0.198 0.000 1.199 426 F HN -0.433 nan 8.300 nan 0.000 0.444 427 K N 7.883 127.769 120.400 -0.856 0.000 2.367 427 K HA 0.595 4.915 4.320 -0.000 0.000 0.263 427 K C -2.823 173.241 176.600 -0.892 0.000 1.000 427 K CA -1.885 53.939 56.287 -0.773 0.000 0.891 427 K CB 1.230 33.516 32.500 -0.357 0.000 1.117 427 K HN 0.326 nan 8.250 nan 0.000 0.443 428 P HA -0.089 nan 4.420 nan 0.000 0.267 428 P C -0.959 176.292 177.300 -0.081 0.000 1.195 428 P CA 0.196 63.044 63.100 -0.421 0.000 0.773 428 P CB 0.465 31.916 31.700 -0.415 0.000 0.837 429 Q N 0.678 120.619 119.800 0.235 0.000 3.207 429 Q HA 0.265 4.605 4.340 -0.000 0.000 0.335 429 Q C -0.308 175.777 176.000 0.142 0.000 1.374 429 Q CA -0.429 55.472 55.803 0.164 0.000 1.023 429 Q CB -0.081 28.758 28.738 0.169 0.000 1.576 429 Q HN 0.244 nan 8.270 nan 0.000 0.515 430 V N -3.177 116.788 119.914 0.085 0.000 2.628 430 V HA 0.442 4.562 4.120 -0.000 0.000 0.306 430 V C 0.836 176.924 176.094 -0.011 0.000 1.045 430 V CA -0.674 61.646 62.300 0.033 0.000 0.905 430 V CB 1.727 33.562 31.823 0.021 0.000 0.997 430 V HN 0.229 nan 8.190 nan 0.000 0.436 431 T N 2.777 117.317 114.554 -0.022 0.000 2.590 431 T HA 0.033 4.383 4.350 -0.000 0.000 0.257 431 T C 0.886 175.575 174.700 -0.018 0.000 1.080 431 T CA 1.763 63.852 62.100 -0.019 0.000 1.180 431 T CB -0.213 68.644 68.868 -0.019 0.000 0.865 431 T HN 1.134 nan 8.240 nan 0.000 0.403 432 S N 0.685 116.371 115.700 -0.022 0.000 2.671 432 S HA 0.329 4.799 4.470 -0.000 0.000 0.299 432 S C 0.702 175.284 174.600 -0.029 0.000 1.116 432 S CA -0.908 57.284 58.200 -0.013 0.000 0.912 432 S CB 1.852 65.056 63.200 0.006 0.000 1.130 432 S HN 0.533 nan 8.310 nan 0.000 0.501 433 E N -0.022 120.171 120.200 -0.011 0.000 2.501 433 E HA -0.070 4.280 4.350 -0.000 0.000 0.203 433 E C 0.721 177.299 176.600 -0.038 0.000 1.072 433 E CA 0.808 57.197 56.400 -0.018 0.000 0.885 433 E CB -0.596 29.114 29.700 0.016 0.000 0.813 433 E HN 0.404 nan 8.360 nan 0.000 0.556 434 V N 1.074 120.972 119.914 -0.026 0.000 3.650 434 V HA -0.050 4.070 4.120 -0.000 0.000 0.271 434 V C 0.540 176.529 176.094 -0.175 0.000 1.281 434 V CA 0.334 62.617 62.300 -0.029 0.000 1.120 434 V CB -0.236 31.655 31.823 0.114 0.000 0.856 434 V HN 0.134 nan 8.190 nan 0.000 0.443 435 D N 2.142 122.436 120.400 -0.177 0.000 2.357 435 D HA -0.001 4.638 4.640 -0.000 0.000 0.265 435 D C 1.189 177.222 176.300 -0.446 0.000 1.334 435 D CA 0.307 54.180 54.000 -0.213 0.000 0.984 435 D CB 0.588 41.310 40.800 -0.131 0.000 1.077 435 D HN 0.403 nan 8.370 nan 0.000 0.514 436 T N 1.215 115.461 114.554 -0.512 0.000 3.467 436 T HA 0.093 4.443 4.350 -0.000 0.000 0.232 436 T C 1.287 175.603 174.700 -0.639 0.000 0.876 436 T CA -0.533 61.020 62.100 -0.912 0.000 0.939 436 T CB -0.151 68.460 68.868 -0.430 0.000 1.165 436 T HN 0.513 nan 8.240 nan 0.000 0.615 437 R N -0.405 119.790 120.500 -0.509 0.000 2.128 437 R HA 0.097 4.437 4.340 -0.000 0.000 0.211 437 R C 0.779 176.855 176.300 -0.372 0.000 1.067 437 R CA 0.217 56.098 56.100 -0.364 0.000 1.010 437 R CB -0.640 29.451 30.300 -0.348 0.000 0.922 437 R HN 0.441 nan 8.270 nan 0.000 0.457 438 Y N 0.920 121.022 120.300 -0.330 0.000 2.506 438 Y HA 0.127 4.677 4.550 -0.000 0.000 0.335 438 Y C 0.430 176.411 175.900 0.136 0.000 1.218 438 Y CA 0.362 58.354 58.100 -0.180 0.000 1.260 438 Y CB -0.216 38.154 38.460 -0.150 0.000 1.085 438 Y HN 0.050 nan 8.280 nan 0.000 0.495 439 F N -0.764 119.205 119.950 0.031 0.000 2.639 439 F HA 0.130 4.657 4.527 -0.000 0.000 0.300 439 F C 0.351 176.161 175.800 0.017 0.000 1.109 439 F CA -0.553 57.485 58.000 0.065 0.000 1.335 439 F CB 0.287 39.326 39.000 0.066 0.000 1.014 439 F HN 0.193 nan 8.300 nan 0.000 0.537 440 D N -0.419 120.062 120.400 0.135 0.000 3.505 440 D HA 0.100 4.740 4.640 -0.000 0.000 0.197 440 D C -0.445 175.876 176.300 0.034 0.000 1.138 440 D CA -0.012 54.027 54.000 0.066 0.000 1.372 440 D CB 0.220 41.033 40.800 0.021 0.000 0.945 440 D HN -0.163 nan 8.370 nan 0.000 0.175 441 D N -0.342 120.057 120.400 -0.002 0.000 2.945 441 D HA 0.551 5.191 4.640 -0.000 0.000 0.366 441 D C -0.693 175.631 176.300 0.039 0.000 1.352 441 D CA 0.154 54.174 54.000 0.034 0.000 0.810 441 D CB 0.786 41.641 40.800 0.091 0.000 1.170 441 D HN 0.321 nan 8.370 nan 0.000 0.461 442 E N 0.000 120.061 120.200 -0.232 0.000 2.725 442 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 442 E CA 0.000 nan 56.400 nan 0.000 0.976 442 E CB 0.000 nan 29.700 nan 0.000 0.812 442 E HN 0.000 nan 8.360 nan 0.000 0.440