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 2jdo_1_A DATA FIRST_RESID 146 DATA SEQUENCE KVTMNDFDYL KLLGKGTFGK VILVREKATG RYYAMKILRK EVIIAKDEVA DATA SEQUENCE HTVTESRVLQ NTRHPFLTAL KYAFQTHDRL CFVMEYANGG ELFFHLSRER DATA SEQUENCE VFTEERARFY GAEIVSALEY LHSRDVVYRD IKLENLMLDK DGHIKITDFG DATA SEQUENCE LCKEGISDGA TMKXFCGTPE YLAPEVLEDN DYGRAVDWWG LGVVMYEMMC DATA SEQUENCE GRLPFYNQDH ERLFELILME EIRFPRTLSP EAKSLLAGLL KKDPKQRLGG DATA SEQUENCE GPSDAKEVME HRFFLSINWQ DVVQKKLLPP FKPQVTSEVD TRYFDDEFTA DATA SEQUENCE QSITXXXXXX XXXXXXXXXX XXXMFEDFDY IADW 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 0.000 176.448 176.600 -0.254 0.000 0.988 146 K CA 0.000 56.199 56.287 -0.146 0.000 0.838 146 K CB 0.000 32.440 32.500 -0.101 0.000 1.064 147 V N 2.140 121.860 119.914 -0.323 0.000 2.656 147 V HA 0.620 4.740 4.120 -0.000 0.000 0.307 147 V C -0.222 175.415 176.094 -0.761 0.000 1.051 147 V CA -0.434 61.546 62.300 -0.533 0.000 0.893 147 V CB 1.790 33.232 31.823 -0.635 0.000 0.999 147 V HN 0.986 nan 8.190 nan 0.000 0.426 148 T N 1.070 115.201 114.554 -0.704 0.000 2.864 148 T HA 0.475 4.825 4.350 -0.000 0.000 0.289 148 T C 0.916 175.401 174.700 -0.358 0.000 1.082 148 T CA -0.842 60.881 62.100 -0.629 0.000 1.009 148 T CB 1.617 70.346 68.868 -0.232 0.000 1.234 148 T HN 0.275 nan 8.240 nan 0.000 0.526 149 M N 0.946 120.573 119.600 0.045 0.000 2.202 149 M HA -0.059 4.421 4.480 -0.000 0.000 0.262 149 M C 1.464 178.015 176.300 0.419 0.000 1.063 149 M CA 1.674 57.228 55.300 0.423 0.000 1.097 149 M CB -1.525 31.269 32.600 0.324 0.000 1.382 149 M HN 0.691 nan 8.290 nan 0.000 0.413 150 N N 0.367 119.169 118.700 0.171 0.000 2.515 150 N HA -0.086 4.654 4.740 -0.000 0.000 0.185 150 N C 0.591 176.099 175.510 -0.003 0.000 1.109 150 N CA 0.337 53.458 53.050 0.117 0.000 0.903 150 N CB 0.047 38.558 38.487 0.040 0.000 0.969 150 N HN 0.245 nan 8.380 nan 0.000 0.450 151 D N -0.201 120.113 120.400 -0.142 0.000 2.363 151 D HA 0.006 4.646 4.640 -0.000 0.000 0.226 151 D C -0.466 175.365 176.300 -0.781 0.000 1.020 151 D CA 0.745 54.439 54.000 -0.509 0.000 0.892 151 D CB 0.132 40.459 40.800 -0.788 0.000 0.900 151 D HN 0.192 nan 8.370 nan 0.000 0.531 152 F N 0.474 120.381 119.950 -0.071 0.000 2.576 152 F HA 0.273 4.800 4.527 -0.000 0.000 0.313 152 F C 0.387 176.033 175.800 -0.257 0.000 1.078 152 F CA -1.269 56.605 58.000 -0.211 0.000 0.921 152 F CB 1.537 40.310 39.000 -0.379 0.000 1.232 152 F HN -0.389 nan 8.300 nan 0.000 0.459 153 D N 1.067 121.418 120.400 -0.082 0.000 2.255 153 D HA 0.180 4.820 4.640 -0.000 0.000 0.249 153 D C -1.108 175.053 176.300 -0.231 0.000 1.078 153 D CA 0.044 54.014 54.000 -0.050 0.000 0.896 153 D CB 1.206 42.002 40.800 -0.007 0.000 1.194 153 D HN 0.339 nan 8.370 nan 0.000 0.429 154 Y N 1.460 121.823 120.300 0.105 0.000 2.356 154 Y HA 0.229 4.779 4.550 -0.000 0.000 0.334 154 Y C 1.053 176.988 175.900 0.058 0.000 0.958 154 Y CA -0.478 57.670 58.100 0.080 0.000 1.196 154 Y CB 1.092 39.595 38.460 0.072 0.000 1.137 154 Y HN 0.202 nan 8.280 nan 0.000 0.485 155 L N 1.697 122.991 121.223 0.118 0.000 2.347 155 L HA 0.342 4.682 4.340 -0.000 0.000 0.196 155 L C 0.162 177.066 176.870 0.057 0.000 1.072 155 L CA 0.471 55.358 54.840 0.080 0.000 0.817 155 L CB 0.300 42.395 42.059 0.060 0.000 1.029 155 L HN 0.310 nan 8.230 nan 0.000 0.478 156 K N 0.474 120.887 120.400 0.022 0.000 2.523 156 K HA 0.392 4.712 4.320 -0.000 0.000 0.257 156 K C -1.654 174.941 176.600 -0.007 0.000 0.932 156 K CA -0.819 55.470 56.287 0.002 0.000 0.812 156 K CB 3.090 35.563 32.500 -0.045 0.000 1.326 156 K HN -0.189 nan 8.250 nan 0.000 0.433 157 L N 4.051 125.294 121.223 0.035 0.000 2.361 157 L HA 0.182 4.522 4.340 -0.000 0.000 0.278 157 L C 0.159 177.032 176.870 0.005 0.000 1.113 157 L CA 0.480 55.350 54.840 0.050 0.000 0.849 157 L CB 0.227 42.364 42.059 0.130 0.000 1.155 157 L HN 0.741 nan 8.230 nan 0.000 0.452 158 L N 4.539 125.702 121.223 -0.099 0.000 2.357 158 L HA 0.478 4.818 4.340 -0.000 0.000 0.211 158 L C 0.979 177.723 176.870 -0.210 0.000 1.075 158 L CA 0.401 55.106 54.840 -0.224 0.000 0.830 158 L CB -0.137 41.698 42.059 -0.373 0.000 0.996 158 L HN 0.795 nan 8.230 nan 0.000 0.467 159 G N -0.268 108.355 108.800 -0.294 0.000 2.601 159 G HA2 0.487 4.447 3.960 -0.000 0.000 0.291 159 G HA3 0.487 4.447 3.960 -0.000 0.000 0.291 159 G C -1.896 172.813 174.900 -0.318 0.000 1.456 159 G CA -0.375 44.371 45.100 -0.591 0.000 0.804 159 G HN -0.185 nan 8.290 nan 0.000 0.499 160 K N -0.199 120.023 120.400 -0.296 0.000 2.561 160 K HA 0.627 4.947 4.320 -0.000 0.000 0.254 160 K C -0.448 176.184 176.600 0.052 0.000 0.942 160 K CA -0.483 55.806 56.287 0.003 0.000 0.818 160 K CB 2.110 34.742 32.500 0.219 0.000 1.306 160 K HN 1.059 nan 8.250 nan 0.000 0.435 161 G N 0.225 109.053 108.800 0.047 0.000 2.949 161 G HA2 0.253 4.213 3.960 -0.000 0.000 0.285 161 G HA3 0.253 4.213 3.960 -0.000 0.000 0.285 161 G C 0.454 175.333 174.900 -0.034 0.000 1.395 161 G CA -0.369 44.752 45.100 0.035 0.000 0.901 161 G HN 0.468 nan 8.290 nan 0.000 0.519 162 T N 0.138 114.599 114.554 -0.155 0.000 2.720 162 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 162 T C 1.376 175.800 174.700 -0.460 0.000 1.037 162 T CA 1.656 63.510 62.100 -0.411 0.000 1.144 162 T CB -0.328 68.084 68.868 -0.761 0.000 0.864 162 T HN 0.301 nan 8.240 nan 0.000 0.444 163 F N 0.835 120.815 119.950 0.049 0.000 2.639 163 F HA 0.505 5.032 4.527 -0.000 0.000 0.300 163 F C 1.285 177.111 175.800 0.045 0.000 1.109 163 F CA -0.449 57.580 58.000 0.049 0.000 1.335 163 F CB 0.614 39.653 39.000 0.065 0.000 1.014 163 F HN 0.245 nan 8.300 nan 0.000 0.537 164 G N 0.035 108.917 108.800 0.137 0.000 2.313 164 G HA2 0.360 4.320 3.960 -0.000 0.000 0.296 164 G HA3 0.360 4.320 3.960 -0.000 0.000 0.296 164 G C -1.829 173.112 174.900 0.067 0.000 1.356 164 G CA -1.151 44.010 45.100 0.102 0.000 0.833 164 G HN -0.063 nan 8.290 nan 0.000 0.552 165 K N -0.807 119.628 120.400 0.059 0.000 2.435 165 K HA 0.723 5.043 4.320 -0.000 0.000 0.251 165 K C -1.273 175.356 176.600 0.048 0.000 0.954 165 K CA -0.918 55.396 56.287 0.045 0.000 0.820 165 K CB 3.157 35.685 32.500 0.046 0.000 1.292 165 K HN 0.315 nan 8.250 nan 0.000 0.436 166 V N 3.615 123.543 119.914 0.023 0.000 2.444 166 V HA 0.459 4.579 4.120 -0.000 0.000 0.294 166 V C -0.523 175.579 176.094 0.013 0.000 1.022 166 V CA -0.720 61.599 62.300 0.032 0.000 0.850 166 V CB 1.260 33.099 31.823 0.027 0.000 0.992 166 V HN 0.607 nan 8.190 nan 0.000 0.426 167 I N 4.997 125.590 120.570 0.039 0.000 2.474 167 I HA 0.392 4.562 4.170 -0.000 0.000 0.294 167 I C -0.534 175.570 176.117 -0.021 0.000 1.005 167 I CA -0.975 60.346 61.300 0.036 0.000 1.113 167 I CB 2.074 40.163 38.000 0.148 0.000 1.289 167 I HN 0.421 nan 8.210 nan 0.000 0.436 168 L N 8.489 129.649 121.223 -0.105 0.000 2.418 168 L HA 0.372 4.712 4.340 -0.000 0.000 0.274 168 L C -0.222 176.596 176.870 -0.086 0.000 1.135 168 L CA 0.258 54.975 54.840 -0.204 0.000 0.870 168 L CB 0.678 42.520 42.059 -0.362 0.000 1.154 168 L HN 0.434 nan 8.230 nan 0.000 0.462 169 V N 3.372 123.251 119.914 -0.059 0.000 2.960 169 V HA 0.699 4.819 4.120 -0.000 0.000 0.315 169 V C -0.471 175.645 176.094 0.037 0.000 1.087 169 V CA -1.042 61.219 62.300 -0.064 0.000 0.982 169 V CB 1.814 33.506 31.823 -0.218 0.000 1.039 169 V HN 0.884 nan 8.190 nan 0.000 0.437 170 R N 1.618 122.100 120.500 -0.031 0.000 2.437 170 R HA 0.413 4.753 4.340 -0.000 0.000 0.310 170 R C -0.341 175.982 176.300 0.038 0.000 0.955 170 R CA -0.451 55.535 56.100 -0.191 0.000 0.851 170 R CB 1.624 31.670 30.300 -0.423 0.000 1.161 170 R HN 1.033 nan 8.270 nan 0.000 0.446 171 E N 3.801 124.082 120.200 0.134 0.000 2.265 171 E HA -0.006 4.344 4.350 -0.000 0.000 0.272 171 E C 0.225 176.729 176.600 -0.159 0.000 1.067 171 E CA 0.072 56.456 56.400 -0.028 0.000 0.900 171 E CB 0.854 30.663 29.700 0.182 0.000 1.017 171 E HN 0.532 nan 8.360 nan 0.000 0.431 172 K N 3.023 123.278 120.400 -0.243 0.000 2.032 172 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 172 K C 1.784 178.303 176.600 -0.134 0.000 1.048 172 K CA 1.576 57.762 56.287 -0.168 0.000 0.927 172 K CB -0.084 32.316 32.500 -0.165 0.000 0.712 172 K HN 0.535 nan 8.250 nan 0.000 0.441 173 A N 0.850 123.579 122.820 -0.152 0.000 2.066 173 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 173 A C 2.064 179.612 177.584 -0.061 0.000 1.157 173 A CA 1.865 53.839 52.037 -0.104 0.000 0.670 173 A CB -0.452 18.476 19.000 -0.119 0.000 0.804 173 A HN 0.500 nan 8.150 nan 0.000 0.453 174 T N -6.237 108.289 114.554 -0.047 0.000 2.969 174 T HA 0.419 4.769 4.350 -0.000 0.000 0.250 174 T C 1.474 176.157 174.700 -0.028 0.000 1.021 174 T CA 1.096 63.191 62.100 -0.007 0.000 1.003 174 T CB 0.238 69.140 68.868 0.056 0.000 1.040 174 T HN 1.599 nan 8.240 nan 0.000 0.492 175 G N 2.085 110.835 108.800 -0.083 0.000 2.162 175 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 175 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 175 G C 0.136 174.885 174.900 -0.251 0.000 0.976 175 G CA 0.057 45.064 45.100 -0.155 0.000 0.655 175 G HN 0.698 nan 8.290 nan 0.000 0.533 176 R N -0.663 119.742 120.500 -0.157 0.000 2.441 176 R HA 0.537 4.877 4.340 -0.000 0.000 0.284 176 R C -0.369 175.703 176.300 -0.380 0.000 1.070 176 R CA -0.400 55.591 56.100 -0.182 0.000 1.047 176 R CB 0.489 30.739 30.300 -0.083 0.000 1.016 176 R HN 0.271 nan 8.270 nan 0.000 0.477 177 Y N 1.538 121.678 120.300 -0.266 0.000 2.334 177 Y HA 0.345 4.895 4.550 -0.000 0.000 0.328 177 Y C -0.255 175.368 175.900 -0.462 0.000 1.130 177 Y CA -0.156 57.808 58.100 -0.227 0.000 1.163 177 Y CB 0.986 39.372 38.460 -0.124 0.000 1.207 177 Y HN 0.435 nan 8.280 nan 0.000 0.471 178 Y N -0.368 120.053 120.300 0.202 0.000 2.644 178 Y HA 0.713 5.263 4.550 -0.000 0.000 0.338 178 Y C -0.677 175.266 175.900 0.072 0.000 1.119 178 Y CA -1.765 56.448 58.100 0.188 0.000 1.060 178 Y CB 1.634 40.190 38.460 0.159 0.000 1.294 178 Y HN 0.551 nan 8.280 nan 0.000 0.472 179 A N 2.188 125.203 122.820 0.324 0.000 2.258 179 A HA 0.645 4.965 4.320 -0.000 0.000 0.316 179 A C -0.945 176.730 177.584 0.151 0.000 1.279 179 A CA -0.571 51.578 52.037 0.188 0.000 0.876 179 A CB 0.407 19.567 19.000 0.266 0.000 1.170 179 A HN 0.752 nan 8.150 nan 0.000 0.520 180 M N 3.633 123.277 119.600 0.074 0.000 2.101 180 M HA 0.329 4.809 4.480 -0.000 0.000 0.340 180 M C -0.319 176.035 176.300 0.090 0.000 1.057 180 M CA -0.402 54.928 55.300 0.050 0.000 0.984 180 M CB 0.700 33.277 32.600 -0.039 0.000 1.560 180 M HN 0.693 nan 8.290 nan 0.000 0.435 181 K N 6.138 126.624 120.400 0.144 0.000 2.276 181 K HA 0.493 4.813 4.320 -0.000 0.000 0.285 181 K C -1.508 175.174 176.600 0.137 0.000 1.062 181 K CA -0.284 56.106 56.287 0.171 0.000 0.918 181 K CB 0.668 33.324 32.500 0.260 0.000 1.055 181 K HN 0.741 nan 8.250 nan 0.000 0.477 182 I N 6.155 126.770 120.570 0.075 0.000 2.389 182 I HA 0.254 4.424 4.170 -0.000 0.000 0.288 182 I C -1.054 175.068 176.117 0.007 0.000 0.999 182 I CA -1.071 60.226 61.300 -0.004 0.000 1.129 182 I CB 1.307 39.297 38.000 -0.016 0.000 1.288 182 I HN 0.430 nan 8.210 nan 0.000 0.444 183 L N 6.361 127.556 121.223 -0.047 0.000 2.330 183 L HA 0.562 4.902 4.340 -0.000 0.000 0.271 183 L C 0.038 176.847 176.870 -0.102 0.000 1.013 183 L CA -0.590 54.232 54.840 -0.030 0.000 0.816 183 L CB 1.230 43.279 42.059 -0.016 0.000 1.287 183 L HN 0.406 nan 8.230 nan 0.000 0.435 184 R N 1.685 122.160 120.500 -0.042 0.000 2.198 184 R HA 0.275 4.615 4.340 -0.000 0.000 0.339 184 R C 0.564 176.832 176.300 -0.054 0.000 1.020 184 R CA -0.553 55.512 56.100 -0.057 0.000 0.864 184 R CB 1.102 31.397 30.300 -0.009 0.000 1.105 184 R HN 0.587 nan 8.270 nan 0.000 0.463 185 K N 2.247 122.575 120.400 -0.120 0.000 2.044 185 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 185 K C 1.858 178.484 176.600 0.044 0.000 1.049 185 K CA 1.958 58.200 56.287 -0.075 0.000 0.927 185 K CB 0.144 32.595 32.500 -0.082 0.000 0.713 185 K HN 0.623 nan 8.250 nan 0.000 0.443 186 E N 1.124 121.343 120.200 0.031 0.000 2.118 186 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 186 E C 2.006 178.650 176.600 0.072 0.000 0.992 186 E CA 1.434 57.866 56.400 0.053 0.000 0.804 186 E CB -0.528 29.195 29.700 0.038 0.000 0.741 186 E HN 0.126 nan 8.360 nan 0.000 0.458 187 V N 1.679 121.644 119.914 0.083 0.000 2.379 187 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 187 V C 2.628 178.833 176.094 0.184 0.000 1.044 187 V CA 1.162 63.545 62.300 0.137 0.000 1.036 187 V CB -0.379 31.535 31.823 0.152 0.000 0.664 187 V HN 0.184 nan 8.190 nan 0.000 0.453 188 I N -0.007 120.654 120.570 0.151 0.000 2.208 188 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 188 I C 2.316 178.484 176.117 0.085 0.000 1.097 188 I CA 1.923 63.286 61.300 0.105 0.000 1.363 188 I CB -0.885 37.169 38.000 0.089 0.000 1.051 188 I HN 0.267 nan 8.210 nan 0.000 0.413 189 I N 0.747 121.383 120.570 0.110 0.000 2.163 189 I HA -0.232 3.938 4.170 -0.000 0.000 0.240 189 I C 2.735 178.882 176.117 0.050 0.000 1.081 189 I CA 1.302 62.647 61.300 0.075 0.000 1.353 189 I CB -0.476 37.571 38.000 0.078 0.000 1.054 189 I HN 0.099 nan 8.210 nan 0.000 0.407 190 A N 0.285 123.146 122.820 0.068 0.000 1.940 190 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 190 A C 2.171 179.798 177.584 0.072 0.000 1.176 190 A CA 1.629 53.705 52.037 0.064 0.000 0.631 190 A CB -0.373 18.671 19.000 0.073 0.000 0.814 190 A HN 0.319 nan 8.150 nan 0.000 0.446 191 K N -1.109 119.352 120.400 0.102 0.000 2.410 191 K HA 0.090 4.410 4.320 -0.000 0.000 0.200 191 K C -0.380 176.229 176.600 0.015 0.000 1.023 191 K CA 0.457 56.815 56.287 0.118 0.000 1.149 191 K CB 0.117 32.804 32.500 0.311 0.000 0.859 191 K HN 0.431 nan 8.250 nan 0.000 0.514 192 D N 1.337 121.725 120.400 -0.021 0.000 2.746 192 D HA -0.146 4.493 4.640 -0.000 0.000 0.236 192 D C 0.056 176.254 176.300 -0.171 0.000 1.129 192 D CA 0.621 54.575 54.000 -0.077 0.000 0.691 192 D CB -0.427 40.334 40.800 -0.064 0.000 1.077 192 D HN 0.177 nan 8.370 nan 0.000 0.432 193 E N -0.654 119.437 120.200 -0.183 0.000 2.501 193 E HA 0.119 4.469 4.350 -0.000 0.000 0.200 193 E C 1.910 178.454 176.600 -0.093 0.000 1.016 193 E CA 0.022 56.268 56.400 -0.257 0.000 0.921 193 E CB 0.485 29.888 29.700 -0.495 0.000 1.034 193 E HN 0.359 nan 8.360 nan 0.000 0.468 194 V N 1.174 121.066 119.914 -0.036 0.000 2.295 194 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 194 V C 2.446 178.575 176.094 0.058 0.000 1.049 194 V CA 2.077 64.420 62.300 0.072 0.000 1.024 194 V CB -0.662 31.153 31.823 -0.014 0.000 0.648 194 V HN 0.276 nan 8.190 nan 0.000 0.447 195 A N -0.841 121.949 122.820 -0.050 0.000 1.883 195 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 195 A C 2.005 179.630 177.584 0.068 0.000 1.186 195 A CA 2.229 54.248 52.037 -0.031 0.000 0.624 195 A CB -0.948 17.982 19.000 -0.117 0.000 0.822 195 A HN 0.734 nan 8.150 nan 0.000 0.444 196 H N -1.127 117.951 119.070 0.014 0.000 2.353 196 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 196 H C 2.335 177.709 175.328 0.077 0.000 1.090 196 H CA 1.421 57.477 56.048 0.013 0.000 1.327 196 H CB -0.026 29.704 29.762 -0.052 0.000 1.383 196 H HN 0.481 nan 8.280 nan 0.000 0.508 197 T N 0.164 114.866 114.554 0.247 0.000 2.777 197 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 197 T C 2.299 177.233 174.700 0.390 0.000 1.040 197 T CA 1.070 63.361 62.100 0.319 0.000 1.141 197 T CB -0.310 68.736 68.868 0.297 0.000 0.868 197 T HN 0.084 nan 8.240 nan 0.000 0.444 198 V N 1.614 121.721 119.914 0.322 0.000 2.343 198 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 198 V C 2.798 179.015 176.094 0.205 0.000 1.051 198 V CA 2.006 64.479 62.300 0.288 0.000 1.036 198 V CB -1.153 30.787 31.823 0.194 0.000 0.654 198 V HN 0.516 nan 8.190 nan 0.000 0.451 199 T N -0.561 114.093 114.554 0.167 0.000 2.708 199 T HA -0.255 4.095 4.350 -0.000 0.000 0.266 199 T C 1.879 176.645 174.700 0.109 0.000 1.037 199 T CA 1.890 64.062 62.100 0.120 0.000 1.146 199 T CB -0.238 68.703 68.868 0.122 0.000 0.865 199 T HN 0.663 nan 8.240 nan 0.000 0.435 200 E N 0.596 120.880 120.200 0.140 0.000 2.070 200 E HA -0.191 4.158 4.350 -0.000 0.000 0.197 200 E C 2.416 179.034 176.600 0.030 0.000 1.004 200 E CA 1.494 57.948 56.400 0.090 0.000 0.805 200 E CB -0.252 29.477 29.700 0.049 0.000 0.744 200 E HN 0.378 nan 8.360 nan 0.000 0.451 201 S N -0.147 115.667 115.700 0.190 0.000 2.359 201 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 201 S C 2.020 176.609 174.600 -0.018 0.000 1.035 201 S CA 1.539 59.845 58.200 0.176 0.000 1.018 201 S CB -0.198 63.153 63.200 0.250 0.000 0.876 201 S HN 0.271 nan 8.310 nan 0.000 0.448 202 R N -0.036 120.473 120.500 0.015 0.000 2.081 202 R HA -0.030 4.310 4.340 -0.000 0.000 0.235 202 R C 2.313 178.559 176.300 -0.091 0.000 1.131 202 R CA 1.584 57.666 56.100 -0.030 0.000 0.960 202 R CB -0.630 29.677 30.300 0.012 0.000 0.856 202 R HN 0.332 nan 8.270 nan 0.000 0.436 203 V N 1.474 121.325 119.914 -0.105 0.000 2.295 203 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 203 V C 2.305 178.215 176.094 -0.307 0.000 1.049 203 V CA 1.680 63.855 62.300 -0.207 0.000 1.024 203 V CB -0.436 31.236 31.823 -0.251 0.000 0.648 203 V HN 0.276 nan 8.190 nan 0.000 0.447 204 L N -0.554 120.487 121.223 -0.303 0.000 2.017 204 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 204 L C 2.729 179.420 176.870 -0.298 0.000 1.073 204 L CA 1.738 56.407 54.840 -0.284 0.000 0.745 204 L CB -0.617 41.315 42.059 -0.213 0.000 0.894 204 L HN 0.366 nan 8.230 nan 0.000 0.432 205 Q N -0.316 119.249 119.800 -0.393 0.000 2.170 205 Q HA -0.126 4.214 4.340 -0.000 0.000 0.203 205 Q C 0.930 176.818 176.000 -0.186 0.000 0.976 205 Q CA 1.015 56.475 55.803 -0.572 0.000 0.858 205 Q CB 0.004 28.448 28.738 -0.490 0.000 0.907 205 Q HN 0.535 nan 8.270 nan 0.000 0.433 206 N N 0.612 119.247 118.700 -0.110 0.000 2.234 206 N HA 0.043 4.783 4.740 -0.000 0.000 0.227 206 N C -0.511 175.008 175.510 0.015 0.000 1.151 206 N CA 0.259 53.298 53.050 -0.018 0.000 0.865 206 N CB 1.171 39.644 38.487 -0.023 0.000 1.066 206 N HN 0.183 nan 8.380 nan 0.000 0.515 207 T N -1.694 112.865 114.554 0.008 0.000 2.908 207 T HA 0.686 5.036 4.350 -0.000 0.000 0.290 207 T C -0.434 174.323 174.700 0.094 0.000 1.034 207 T CA -0.784 61.390 62.100 0.124 0.000 1.010 207 T CB 2.812 71.719 68.868 0.064 0.000 1.068 207 T HN -0.128 nan 8.240 nan 0.000 0.481 208 R N 0.767 121.314 120.500 0.079 0.000 2.605 208 R HA 0.570 4.910 4.340 -0.000 0.000 0.291 208 R C -2.002 174.085 176.300 -0.355 0.000 1.226 208 R CA -0.419 55.627 56.100 -0.089 0.000 0.981 208 R CB 0.612 30.901 30.300 -0.017 0.000 1.215 208 R HN 1.016 nan 8.270 nan 0.000 0.428 209 H N 3.375 122.145 119.070 -0.499 0.000 3.085 209 H HA 0.309 4.864 4.556 -0.000 0.000 0.356 209 H C -2.035 172.990 175.328 -0.505 0.000 1.178 209 H CA -1.462 54.194 56.048 -0.654 0.000 1.214 209 H CB 2.253 31.483 29.762 -0.886 0.000 1.881 209 H HN 0.312 nan 8.280 nan 0.000 0.538 210 P HA -0.117 nan 4.420 nan 0.000 0.219 210 P C 0.187 177.180 177.300 -0.512 0.000 1.146 210 P CA 1.149 63.736 63.100 -0.856 0.000 0.808 210 P CB 0.180 31.078 31.700 -1.337 0.000 0.779 211 F N -0.898 119.096 119.950 0.074 0.000 2.647 211 F HA 0.328 4.855 4.527 -0.000 0.000 0.300 211 F C 0.968 176.845 175.800 0.128 0.000 1.106 211 F CA -0.782 57.296 58.000 0.129 0.000 1.313 211 F CB -0.468 38.624 39.000 0.154 0.000 1.007 211 F HN -0.235 nan 8.300 nan 0.000 0.536 212 L N 0.115 121.472 121.223 0.224 0.000 2.329 212 L HA 0.426 4.766 4.340 -0.000 0.000 0.279 212 L C 0.414 177.396 176.870 0.186 0.000 1.014 212 L CA -0.748 54.230 54.840 0.230 0.000 0.814 212 L CB 1.709 43.864 42.059 0.159 0.000 1.257 212 L HN -0.146 nan 8.230 nan 0.000 0.424 213 T N 2.449 117.167 114.554 0.272 0.000 2.905 213 T HA 0.233 4.583 4.350 -0.000 0.000 0.299 213 T C 0.287 175.106 174.700 0.199 0.000 1.024 213 T CA -0.158 62.078 62.100 0.227 0.000 1.151 213 T CB 0.662 69.680 68.868 0.251 0.000 0.987 213 T HN 0.651 nan 8.240 nan 0.000 0.535 214 A N 3.313 126.230 122.820 0.162 0.000 2.312 214 A HA 0.695 5.015 4.320 -0.000 0.000 0.326 214 A C -0.488 177.315 177.584 0.365 0.000 1.172 214 A CA -0.755 51.407 52.037 0.209 0.000 0.821 214 A CB 0.709 19.747 19.000 0.064 0.000 1.166 214 A HN 0.705 nan 8.150 nan 0.000 0.493 215 L N 1.581 123.026 121.223 0.370 0.000 2.264 215 L HA 0.535 4.875 4.340 -0.000 0.000 0.289 215 L C 0.915 177.982 176.870 0.328 0.000 1.044 215 L CA -0.039 54.981 54.840 0.300 0.000 0.807 215 L CB 1.162 43.289 42.059 0.114 0.000 1.192 215 L HN 0.862 nan 8.230 nan 0.000 0.425 216 K N 4.225 124.641 120.400 0.028 0.000 2.063 216 K HA 0.169 4.489 4.320 -0.000 0.000 0.204 216 K C -0.784 175.458 176.600 -0.597 0.000 1.039 216 K CA 1.254 57.153 56.287 -0.647 0.000 0.957 216 K CB 0.111 32.036 32.500 -0.958 0.000 0.764 216 K HN 0.534 nan 8.250 nan 0.000 0.447 217 Y N -0.982 119.308 120.300 -0.017 0.000 2.524 217 Y HA 0.687 5.237 4.550 -0.000 0.000 0.347 217 Y C -0.824 175.178 175.900 0.170 0.000 1.005 217 Y CA -1.492 56.661 58.100 0.088 0.000 1.025 217 Y CB 2.117 40.647 38.460 0.116 0.000 1.275 217 Y HN 0.038 nan 8.280 nan 0.000 0.460 218 A N 2.932 125.959 122.820 0.345 0.000 2.371 218 A HA 0.937 5.257 4.320 -0.000 0.000 0.311 218 A C -1.449 176.290 177.584 0.258 0.000 1.068 218 A CA -0.612 51.466 52.037 0.069 0.000 0.744 218 A CB 0.864 19.637 19.000 -0.379 0.000 1.239 218 A HN 0.764 nan 8.150 nan 0.000 0.435 219 F N -0.273 119.782 119.950 0.175 0.000 2.745 219 F HA 0.802 5.329 4.527 -0.000 0.000 0.316 219 F C -0.764 175.117 175.800 0.135 0.000 1.155 219 F CA -0.920 57.185 58.000 0.176 0.000 0.937 219 F CB 1.216 40.269 39.000 0.089 0.000 1.361 219 F HN 0.756 nan 8.300 nan 0.000 0.472 220 Q N 0.275 120.222 119.800 0.245 0.000 2.501 220 Q HA 0.744 5.084 4.340 -0.000 0.000 0.288 220 Q C -1.511 174.552 176.000 0.104 0.000 1.051 220 Q CA -0.828 54.954 55.803 -0.035 0.000 0.788 220 Q CB 2.673 31.280 28.738 -0.218 0.000 1.469 220 Q HN 0.977 nan 8.270 nan 0.000 0.416 221 T N -3.365 111.172 114.554 -0.029 0.000 2.807 221 T HA 0.294 4.644 4.350 -0.000 0.000 0.277 221 T C 1.179 175.843 174.700 -0.060 0.000 1.006 221 T CA -0.001 62.101 62.100 0.004 0.000 1.006 221 T CB 0.484 69.314 68.868 -0.063 0.000 1.274 221 T HN 0.831 nan 8.240 nan 0.000 0.569 222 H N 0.977 120.050 119.070 0.004 0.000 2.390 222 H HA -0.076 4.480 4.556 -0.000 0.000 0.298 222 H C 0.839 176.158 175.328 -0.014 0.000 1.106 222 H CA 2.123 58.173 56.048 0.003 0.000 1.297 222 H CB -0.508 29.260 29.762 0.010 0.000 1.375 222 H HN 0.777 nan 8.280 nan 0.000 0.509 223 D N -0.510 119.586 120.400 -0.506 0.000 2.500 223 D HA 0.178 4.818 4.640 -0.000 0.000 0.217 223 D C 0.424 176.558 176.300 -0.276 0.000 1.159 223 D CA -0.333 53.485 54.000 -0.305 0.000 0.828 223 D CB 0.452 41.080 40.800 -0.287 0.000 1.039 223 D HN 0.195 nan 8.370 nan 0.000 0.512 224 R N -0.187 120.122 120.500 -0.319 0.000 2.725 224 R HA 0.676 5.016 4.340 -0.000 0.000 0.277 224 R C -1.098 174.943 176.300 -0.432 0.000 0.987 224 R CA -0.736 55.178 56.100 -0.311 0.000 0.901 224 R CB 2.414 32.572 30.300 -0.237 0.000 1.207 224 R HN -0.072 nan 8.270 nan 0.000 0.463 225 L N 1.495 122.401 121.223 -0.529 0.000 2.346 225 L HA 0.612 4.952 4.340 -0.000 0.000 0.276 225 L C -0.947 175.590 176.870 -0.556 0.000 1.006 225 L CA -0.844 53.530 54.840 -0.778 0.000 0.817 225 L CB 2.055 43.438 42.059 -1.126 0.000 1.272 225 L HN 0.612 nan 8.230 nan 0.000 0.421 226 C N 2.738 121.669 119.300 -0.615 0.000 2.397 226 C HA 0.540 5.000 4.460 -0.000 0.000 0.325 226 C C -0.399 174.292 174.990 -0.498 0.000 1.201 226 C CA -0.932 57.718 59.018 -0.614 0.000 1.377 226 C CB 0.501 27.550 27.740 -1.152 0.000 2.038 226 C HN 0.464 nan 8.230 nan 0.000 0.457 227 F N 2.231 122.138 119.950 -0.072 0.000 2.404 227 F HA 0.476 5.003 4.527 -0.000 0.000 0.354 227 F C 0.295 176.076 175.800 -0.031 0.000 1.122 227 F CA -0.633 57.348 58.000 -0.031 0.000 1.080 227 F CB 1.149 40.163 39.000 0.023 0.000 1.131 227 F HN 0.236 nan 8.300 nan 0.000 0.471 228 V N 5.771 125.778 119.914 0.155 0.000 2.318 228 V HA 0.361 4.480 4.120 -0.000 0.000 0.271 228 V C 0.081 176.231 176.094 0.093 0.000 1.030 228 V CA -0.380 61.955 62.300 0.058 0.000 0.844 228 V CB 0.614 32.432 31.823 -0.008 0.000 1.015 228 V HN 0.754 nan 8.190 nan 0.000 0.460 229 M N 3.387 123.109 119.600 0.203 0.000 2.705 229 M HA 0.496 4.976 4.480 -0.000 0.000 0.311 229 M C 0.249 176.817 176.300 0.447 0.000 1.214 229 M CA -0.685 54.788 55.300 0.289 0.000 0.920 229 M CB 1.923 34.668 32.600 0.242 0.000 1.687 229 M HN 0.727 nan 8.290 nan 0.000 0.481 230 E N 1.171 121.651 120.200 0.468 0.000 2.414 230 E HA -0.028 4.322 4.350 -0.000 0.000 0.263 230 E C -1.460 175.367 176.600 0.380 0.000 1.000 230 E CA -0.222 56.457 56.400 0.464 0.000 0.914 230 E CB 0.513 30.402 29.700 0.314 0.000 0.948 230 E HN 0.546 nan 8.360 nan 0.000 0.444 231 Y N 2.668 123.096 120.300 0.215 0.000 2.359 231 Y HA 0.357 4.907 4.550 -0.000 0.000 0.334 231 Y C -0.618 175.376 175.900 0.158 0.000 1.058 231 Y CA -1.192 57.010 58.100 0.170 0.000 1.244 231 Y CB 0.803 39.342 38.460 0.133 0.000 1.187 231 Y HN 0.615 nan 8.280 nan 0.000 0.510 232 A N 6.303 129.052 122.820 -0.118 0.000 2.478 232 A HA 0.202 4.522 4.320 -0.000 0.000 0.327 232 A C 0.671 178.010 177.584 -0.408 0.000 1.431 232 A CA -0.453 51.468 52.037 -0.193 0.000 1.014 232 A CB -0.554 18.452 19.000 0.009 0.000 1.143 232 A HN 0.888 nan 8.150 nan 0.000 0.532 233 N N 2.752 121.077 118.700 -0.626 0.000 2.550 233 N HA -0.051 4.688 4.740 -0.000 0.000 0.186 233 N C 1.078 176.601 175.510 0.021 0.000 1.110 233 N CA 1.314 54.112 53.050 -0.420 0.000 0.912 233 N CB -0.195 38.120 38.487 -0.287 0.000 0.968 233 N HN 0.478 nan 8.380 nan 0.000 0.448 234 G N -1.069 107.671 108.800 -0.101 0.000 2.985 234 G HA2 0.417 4.377 3.960 -0.000 0.000 0.209 234 G HA3 0.417 4.377 3.960 -0.000 0.000 0.209 234 G C 0.775 175.566 174.900 -0.181 0.000 1.165 234 G CA 0.141 45.145 45.100 -0.160 0.000 0.776 234 G HN 0.698 nan 8.290 nan 0.000 0.541 235 G N 0.120 108.659 108.800 -0.435 0.000 2.698 235 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.233 235 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.233 235 G C -0.296 174.474 174.900 -0.216 0.000 1.352 235 G CA -0.284 44.351 45.100 -0.774 0.000 0.879 235 G HN 0.495 nan 8.290 nan 0.000 0.567 236 E N -0.414 119.720 120.200 -0.110 0.000 2.343 236 E HA 0.392 4.742 4.350 -0.000 0.000 0.269 236 E C 1.303 178.035 176.600 0.220 0.000 1.047 236 E CA -0.822 55.634 56.400 0.093 0.000 0.874 236 E CB 1.332 31.148 29.700 0.193 0.000 1.033 236 E HN 0.391 nan 8.360 nan 0.000 0.409 237 L N 2.890 124.217 121.223 0.173 0.000 2.129 237 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 237 L C 1.681 178.724 176.870 0.288 0.000 1.087 237 L CA 1.503 56.465 54.840 0.204 0.000 0.757 237 L CB -0.626 41.476 42.059 0.072 0.000 0.896 237 L HN 0.668 nan 8.230 nan 0.000 0.434 238 F N -0.810 119.205 119.950 0.108 0.000 2.120 238 F HA -0.318 4.209 4.527 -0.000 0.000 0.300 238 F C 2.318 178.165 175.800 0.078 0.000 1.095 238 F CA 1.624 59.672 58.000 0.080 0.000 1.249 238 F CB -0.790 38.261 39.000 0.084 0.000 0.995 238 F HN 0.191 nan 8.300 nan 0.000 0.480 239 F N 0.524 120.392 119.950 -0.137 0.000 2.095 239 F HA -0.281 4.245 4.527 -0.000 0.000 0.298 239 F C 2.835 178.442 175.800 -0.321 0.000 1.104 239 F CA 2.406 60.218 58.000 -0.313 0.000 1.232 239 F CB -0.701 38.111 39.000 -0.312 0.000 0.987 239 F HN 0.046 nan 8.300 nan 0.000 0.475 240 H N -0.767 118.390 119.070 0.145 0.000 2.363 240 H HA -0.101 4.455 4.556 -0.000 0.000 0.301 240 H C 2.219 177.560 175.328 0.022 0.000 1.074 240 H CA 1.634 57.736 56.048 0.091 0.000 1.354 240 H CB -0.636 29.193 29.762 0.111 0.000 1.397 240 H HN 0.305 nan 8.280 nan 0.000 0.516 241 L N 0.901 122.165 121.223 0.068 0.000 2.093 241 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 241 L C 2.364 179.083 176.870 -0.252 0.000 1.085 241 L CA 1.143 55.831 54.840 -0.254 0.000 0.755 241 L CB -0.496 41.333 42.059 -0.384 0.000 0.904 241 L HN 0.007 nan 8.230 nan 0.000 0.435 242 S N -0.512 114.992 115.700 -0.327 0.000 2.370 242 S HA -0.243 4.227 4.470 -0.000 0.000 0.226 242 S C 2.058 176.463 174.600 -0.325 0.000 1.033 242 S CA 1.613 59.576 58.200 -0.395 0.000 1.011 242 S CB -0.398 62.415 63.200 -0.645 0.000 0.852 242 S HN 0.491 nan 8.310 nan 0.000 0.457 243 R N 1.303 121.595 120.500 -0.347 0.000 2.066 243 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 243 R C 1.799 178.015 176.300 -0.141 0.000 1.131 243 R CA 1.537 57.475 56.100 -0.269 0.000 0.955 243 R CB -0.132 29.987 30.300 -0.302 0.000 0.851 243 R HN 0.410 nan 8.270 nan 0.000 0.432 244 E N -0.469 119.683 120.200 -0.080 0.000 2.442 244 E HA -0.019 4.331 4.350 -0.000 0.000 0.195 244 E C 0.333 176.900 176.600 -0.054 0.000 1.030 244 E CA 0.030 56.421 56.400 -0.016 0.000 0.869 244 E CB 0.427 30.200 29.700 0.122 0.000 0.857 244 E HN 0.236 nan 8.360 nan 0.000 0.505 245 R N -1.321 119.108 120.500 -0.119 0.000 2.991 245 R HA -0.185 4.155 4.340 -0.000 0.000 0.236 245 R C 0.213 176.413 176.300 -0.167 0.000 0.788 245 R CA 1.489 57.509 56.100 -0.133 0.000 1.764 245 R CB -1.878 28.367 30.300 -0.091 0.000 1.289 245 R HN 0.278 nan 8.270 nan 0.000 0.583 246 V N 0.559 120.389 119.914 -0.140 0.000 3.077 246 V HA 0.661 4.781 4.120 -0.000 0.000 0.299 246 V C -1.300 174.798 176.094 0.007 0.000 1.276 246 V CA -0.962 61.245 62.300 -0.154 0.000 0.993 246 V CB 2.061 33.834 31.823 -0.083 0.000 1.076 246 V HN 0.060 nan 8.190 nan 0.000 0.434 247 F N 2.345 122.296 119.950 0.003 0.000 2.403 247 F HA 0.654 5.181 4.527 -0.000 0.000 0.326 247 F C 1.135 176.932 175.800 -0.004 0.000 1.081 247 F CA -0.477 57.529 58.000 0.011 0.000 1.041 247 F CB 1.451 40.489 39.000 0.064 0.000 1.234 247 F HN 0.703 nan 8.300 nan 0.000 0.503 248 T N -1.942 112.722 114.554 0.184 0.000 2.855 248 T HA 0.074 4.424 4.350 -0.000 0.000 0.314 248 T C 0.967 175.729 174.700 0.103 0.000 1.077 248 T CA -0.386 61.764 62.100 0.082 0.000 1.095 248 T CB 0.544 69.418 68.868 0.011 0.000 0.987 248 T HN 0.668 nan 8.240 nan 0.000 0.546 249 E N 0.314 120.559 120.200 0.075 0.000 2.110 249 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 249 E C 2.021 178.667 176.600 0.076 0.000 0.988 249 E CA 1.203 57.679 56.400 0.127 0.000 0.804 249 E CB -0.063 29.703 29.700 0.110 0.000 0.745 249 E HN 0.825 nan 8.360 nan 0.000 0.458 250 E N 1.136 121.323 120.200 -0.021 0.000 2.072 250 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 250 E C 1.982 178.539 176.600 -0.073 0.000 0.985 250 E CA 1.105 57.460 56.400 -0.075 0.000 0.801 250 E CB 0.018 29.657 29.700 -0.102 0.000 0.750 250 E HN 0.054 nan 8.360 nan 0.000 0.452 251 R N -0.448 119.988 120.500 -0.107 0.000 2.075 251 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 251 R C 2.182 178.381 176.300 -0.168 0.000 1.126 251 R CA 1.292 57.226 56.100 -0.277 0.000 0.963 251 R CB -0.351 29.728 30.300 -0.368 0.000 0.858 251 R HN 0.215 nan 8.270 nan 0.000 0.435 252 A N 1.122 124.023 122.820 0.136 0.000 1.908 252 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 252 A C 2.178 179.965 177.584 0.338 0.000 1.181 252 A CA 1.638 53.872 52.037 0.327 0.000 0.627 252 A CB -0.608 18.589 19.000 0.328 0.000 0.818 252 A HN 0.431 nan 8.150 nan 0.000 0.445 253 R N -1.712 118.980 120.500 0.320 0.000 2.081 253 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 253 R C 1.942 178.419 176.300 0.294 0.000 1.131 253 R CA 1.787 58.125 56.100 0.397 0.000 0.960 253 R CB -0.469 29.848 30.300 0.029 0.000 0.856 253 R HN 0.495 nan 8.270 nan 0.000 0.436 254 F N 0.339 120.253 119.950 -0.061 0.000 2.069 254 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 254 F C 1.536 177.285 175.800 -0.084 0.000 1.113 254 F CA 1.632 59.524 58.000 -0.179 0.000 1.214 254 F CB -0.413 38.342 39.000 -0.408 0.000 0.978 254 F HN 0.008 nan 8.300 nan 0.000 0.474 255 Y N 0.649 121.065 120.300 0.193 0.000 2.181 255 Y HA -0.032 4.518 4.550 -0.000 0.000 0.288 255 Y C 2.768 178.687 175.900 0.033 0.000 1.146 255 Y CA 0.799 58.938 58.100 0.066 0.000 1.164 255 Y CB -1.608 36.954 38.460 0.171 0.000 0.982 255 Y HN 0.144 nan 8.280 nan 0.000 0.515 256 G N -0.336 108.671 108.800 0.345 0.000 2.440 256 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 256 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 256 G C 1.963 177.023 174.900 0.266 0.000 1.154 256 G CA 1.322 46.653 45.100 0.386 0.000 0.767 256 G HN 0.490 nan 8.290 nan 0.000 0.552 257 A N 0.820 123.715 122.820 0.125 0.000 1.902 257 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 257 A C 2.184 179.733 177.584 -0.058 0.000 1.181 257 A CA 1.884 53.846 52.037 -0.125 0.000 0.623 257 A CB -0.381 18.327 19.000 -0.487 0.000 0.818 257 A HN 0.464 nan 8.150 nan 0.000 0.443 258 E N -0.357 119.662 120.200 -0.301 0.000 2.110 258 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 258 E C 1.897 178.424 176.600 -0.121 0.000 0.988 258 E CA 1.211 57.298 56.400 -0.523 0.000 0.804 258 E CB -0.307 28.692 29.700 -1.168 0.000 0.745 258 E HN 0.712 nan 8.360 nan 0.000 0.458 259 I N 0.751 121.306 120.570 -0.024 0.000 2.226 259 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 259 I C 2.388 178.570 176.117 0.107 0.000 1.100 259 I CA 0.728 62.056 61.300 0.047 0.000 1.374 259 I CB -0.205 37.841 38.000 0.076 0.000 1.057 259 I HN -0.034 nan 8.210 nan 0.000 0.413 260 V N -0.080 119.945 119.914 0.187 0.000 2.332 260 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 260 V C 2.613 178.820 176.094 0.187 0.000 1.055 260 V CA 2.243 64.687 62.300 0.239 0.000 1.038 260 V CB -0.609 31.274 31.823 0.099 0.000 0.651 260 V HN 0.465 nan 8.190 nan 0.000 0.450 261 S N -0.255 115.603 115.700 0.264 0.000 2.359 261 S HA -0.209 4.261 4.470 -0.000 0.000 0.224 261 S C 2.149 176.842 174.600 0.155 0.000 1.035 261 S CA 1.735 60.129 58.200 0.323 0.000 1.018 261 S CB -0.355 63.181 63.200 0.560 0.000 0.876 261 S HN 0.626 nan 8.310 nan 0.000 0.448 262 A N 1.179 124.058 122.820 0.098 0.000 1.902 262 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 262 A C 2.234 179.709 177.584 -0.181 0.000 1.181 262 A CA 1.392 53.298 52.037 -0.217 0.000 0.623 262 A CB -0.749 18.237 19.000 -0.023 0.000 0.818 262 A HN 0.574 nan 8.150 nan 0.000 0.443 263 L N -0.810 120.315 121.223 -0.163 0.000 2.056 263 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 263 L C 2.756 179.397 176.870 -0.382 0.000 1.078 263 L CA 1.425 56.030 54.840 -0.392 0.000 0.749 263 L CB -0.468 41.226 42.059 -0.609 0.000 0.901 263 L HN 0.466 nan 8.230 nan 0.000 0.433 264 E N 0.181 120.343 120.200 -0.063 0.000 2.058 264 E HA -0.303 4.047 4.350 -0.000 0.000 0.194 264 E C 2.136 178.754 176.600 0.031 0.000 0.997 264 E CA 1.831 58.257 56.400 0.044 0.000 0.801 264 E CB -0.279 29.469 29.700 0.080 0.000 0.746 264 E HN 0.490 nan 8.360 nan 0.000 0.450 265 Y N 1.141 121.368 120.300 -0.122 0.000 2.145 265 Y HA -0.186 4.364 4.550 -0.000 0.000 0.286 265 Y C 2.377 178.225 175.900 -0.087 0.000 1.145 265 Y CA 1.789 59.816 58.100 -0.123 0.000 1.148 265 Y CB -0.511 37.754 38.460 -0.325 0.000 0.981 265 Y HN -0.012 nan 8.280 nan 0.000 0.507 266 L N -0.655 120.466 121.223 -0.170 0.000 2.012 266 L HA -0.303 4.037 4.340 -0.000 0.000 0.210 266 L C 2.499 179.348 176.870 -0.036 0.000 1.073 266 L CA 1.955 56.703 54.840 -0.153 0.000 0.748 266 L CB -0.844 41.204 42.059 -0.019 0.000 0.891 266 L HN 0.396 nan 8.230 nan 0.000 0.431 267 H N -1.152 117.860 119.070 -0.098 0.000 2.421 267 H HA -0.141 4.414 4.556 -0.000 0.000 0.298 267 H C 2.514 177.798 175.328 -0.073 0.000 1.087 267 H CA 1.150 57.168 56.048 -0.051 0.000 1.330 267 H CB 0.131 29.910 29.762 0.029 0.000 1.388 267 H HN 0.418 nan 8.280 nan 0.000 0.526 268 S N 0.783 116.488 115.700 0.007 0.000 2.474 268 S HA -0.050 4.420 4.470 -0.000 0.000 0.235 268 S C 1.694 176.212 174.600 -0.138 0.000 0.997 268 S CA 0.480 58.645 58.200 -0.058 0.000 0.949 268 S CB 0.137 63.300 63.200 -0.062 0.000 0.766 268 S HN 0.259 nan 8.310 nan 0.000 0.517 269 R N 1.053 121.417 120.500 -0.227 0.000 2.466 269 R HA 0.190 4.530 4.340 -0.000 0.000 0.279 269 R C -0.535 175.696 176.300 -0.114 0.000 0.976 269 R CA 0.347 56.318 56.100 -0.216 0.000 1.081 269 R CB -0.637 29.448 30.300 -0.359 0.000 1.215 269 R HN 0.324 nan 8.270 nan 0.000 0.546 270 D N -0.000 120.357 120.400 -0.070 0.000 2.945 270 D HA -0.126 4.514 4.640 -0.000 0.000 0.225 270 D C -0.596 175.682 176.300 -0.037 0.000 1.158 270 D CA 0.763 54.734 54.000 -0.048 0.000 0.805 270 D CB -1.484 39.289 40.800 -0.045 0.000 1.098 270 D HN 0.006 nan 8.370 nan 0.000 0.426 271 V N 0.444 120.350 119.914 -0.014 0.000 2.459 271 V HA 0.488 4.608 4.120 -0.000 0.000 0.295 271 V C 0.618 176.776 176.094 0.107 0.000 1.029 271 V CA -0.858 61.458 62.300 0.027 0.000 0.874 271 V CB 2.344 34.178 31.823 0.019 0.000 0.985 271 V HN -0.058 nan 8.190 nan 0.000 0.438 272 V N 4.821 124.781 119.914 0.077 0.000 2.398 272 V HA 0.235 4.355 4.120 -0.000 0.000 0.286 272 V C 0.399 176.589 176.094 0.160 0.000 1.026 272 V CA -0.291 62.075 62.300 0.110 0.000 0.868 272 V CB 1.250 33.083 31.823 0.016 0.000 0.982 272 V HN 0.881 nan 8.190 nan 0.000 0.443 273 Y N 4.431 124.772 120.300 0.069 0.000 2.206 273 Y HA 0.027 4.577 4.550 -0.000 0.000 0.292 273 Y C 1.933 177.836 175.900 0.005 0.000 1.123 273 Y CA 1.393 59.522 58.100 0.047 0.000 1.142 273 Y CB 0.094 38.566 38.460 0.020 0.000 1.006 273 Y HN 0.685 nan 8.280 nan 0.000 0.518 274 R N -0.866 119.571 120.500 -0.105 0.000 3.922 274 R HA -0.239 4.101 4.340 -0.000 0.000 0.447 274 R C -0.389 175.738 176.300 -0.288 0.000 1.035 274 R CA 1.270 57.270 56.100 -0.166 0.000 1.289 274 R CB -2.000 28.223 30.300 -0.128 0.000 1.906 274 R HN 0.386 nan 8.270 nan 0.000 0.540 275 D N 0.277 120.354 120.400 -0.538 0.000 2.908 275 D HA 0.202 4.842 4.640 -0.000 0.000 0.361 275 D C -0.253 175.971 176.300 -0.127 0.000 1.416 275 D CA -0.298 53.452 54.000 -0.417 0.000 0.796 275 D CB 0.338 40.810 40.800 -0.547 0.000 1.185 275 D HN 0.043 nan 8.370 nan 0.000 0.451 276 I N 2.421 123.063 120.570 0.120 0.000 2.668 276 I HA 0.070 4.240 4.170 -0.000 0.000 0.285 276 I C 0.696 176.642 176.117 -0.285 0.000 1.168 276 I CA 0.822 62.187 61.300 0.107 0.000 1.424 276 I CB -0.322 37.746 38.000 0.112 0.000 1.377 276 I HN 0.248 nan 8.210 nan 0.000 0.560 277 K N 4.711 124.899 120.400 -0.353 0.000 2.642 277 K HA 0.350 4.670 4.320 -0.000 0.000 0.290 277 K C -0.118 176.343 176.600 -0.231 0.000 1.006 277 K CA -0.912 54.950 56.287 -0.708 0.000 0.869 277 K CB 0.793 32.557 32.500 -1.225 0.000 1.499 277 K HN 0.161 nan 8.250 nan 0.000 0.403 278 L N 0.582 121.768 121.223 -0.060 0.000 2.079 278 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 278 L C 1.571 178.468 176.870 0.043 0.000 1.081 278 L CA 1.679 56.564 54.840 0.074 0.000 0.752 278 L CB -0.472 41.726 42.059 0.231 0.000 0.896 278 L HN 0.735 nan 8.230 nan 0.000 0.433 279 E N -0.230 119.919 120.200 -0.085 0.000 2.274 279 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 279 E C 1.228 177.803 176.600 -0.042 0.000 0.996 279 E CA 0.558 56.918 56.400 -0.065 0.000 0.840 279 E CB -0.050 29.541 29.700 -0.183 0.000 0.772 279 E HN 0.359 nan 8.360 nan 0.000 0.491 280 N N -0.152 118.502 118.700 -0.076 0.000 2.235 280 N HA 0.140 4.880 4.740 -0.000 0.000 0.209 280 N C -0.774 174.694 175.510 -0.070 0.000 1.122 280 N CA 0.167 53.175 53.050 -0.071 0.000 0.845 280 N CB 0.574 39.031 38.487 -0.051 0.000 1.004 280 N HN 0.091 nan 8.380 nan 0.000 0.499 281 L N 0.874 122.072 121.223 -0.041 0.000 2.319 281 L HA 0.506 4.846 4.340 -0.000 0.000 0.281 281 L C -0.128 176.729 176.870 -0.022 0.000 1.005 281 L CA -0.231 54.583 54.840 -0.044 0.000 0.828 281 L CB 1.532 43.567 42.059 -0.041 0.000 1.227 281 L HN -0.194 nan 8.230 nan 0.000 0.415 282 M N 3.502 123.088 119.600 -0.023 0.000 2.762 282 M HA 0.590 5.070 4.480 -0.000 0.000 0.306 282 M C -0.887 175.387 176.300 -0.044 0.000 1.223 282 M CA -0.767 54.523 55.300 -0.016 0.000 0.896 282 M CB 2.538 35.149 32.600 0.019 0.000 1.684 282 M HN 0.373 nan 8.290 nan 0.000 0.491 283 L N 1.650 122.834 121.223 -0.064 0.000 2.313 283 L HA 0.348 4.688 4.340 -0.000 0.000 0.283 283 L C -0.467 176.368 176.870 -0.058 0.000 1.013 283 L CA -0.916 53.877 54.840 -0.078 0.000 0.816 283 L CB 1.458 43.421 42.059 -0.160 0.000 1.236 283 L HN 0.704 nan 8.230 nan 0.000 0.419 284 D N 2.534 122.932 120.400 -0.003 0.000 2.447 284 D HA 0.031 4.671 4.640 -0.000 0.000 0.265 284 D C 0.971 177.233 176.300 -0.064 0.000 1.250 284 D CA -0.562 53.427 54.000 -0.017 0.000 1.046 284 D CB 0.650 41.484 40.800 0.057 0.000 1.095 284 D HN 0.545 nan 8.370 nan 0.000 0.555 285 K N -0.836 119.525 120.400 -0.066 0.000 2.281 285 K HA -0.160 4.160 4.320 -0.000 0.000 0.203 285 K C 0.230 176.774 176.600 -0.094 0.000 1.046 285 K CA 1.347 57.585 56.287 -0.081 0.000 0.938 285 K CB -0.187 32.283 32.500 -0.050 0.000 0.737 285 K HN 0.272 nan 8.250 nan 0.000 0.458 286 D N -0.021 120.351 120.400 -0.047 0.000 2.360 286 D HA 0.069 4.709 4.640 -0.000 0.000 0.210 286 D C 0.911 177.078 176.300 -0.221 0.000 1.047 286 D CA 0.925 54.877 54.000 -0.079 0.000 0.854 286 D CB 0.957 41.807 40.800 0.083 0.000 0.936 286 D HN 0.532 nan 8.370 nan 0.000 0.514 287 G N 1.050 109.737 108.800 -0.189 0.000 2.144 287 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 287 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 287 G C 0.105 174.959 174.900 -0.076 0.000 0.988 287 G CA -0.462 44.518 45.100 -0.199 0.000 0.659 287 G HN 0.332 nan 8.290 nan 0.000 0.522 288 H N 0.037 119.201 119.070 0.157 0.000 2.482 288 H HA 0.397 4.953 4.556 -0.000 0.000 0.344 288 H C 0.997 176.396 175.328 0.120 0.000 1.151 288 H CA -0.428 55.753 56.048 0.223 0.000 1.300 288 H CB 1.059 30.998 29.762 0.296 0.000 1.494 288 H HN 0.037 nan 8.280 nan 0.000 0.542 289 I N 2.439 123.098 120.570 0.149 0.000 2.710 289 I HA -0.076 4.094 4.170 -0.000 0.000 0.286 289 I C 0.604 176.819 176.117 0.164 0.000 1.181 289 I CA 0.411 61.734 61.300 0.039 0.000 1.430 289 I CB 0.023 37.966 38.000 -0.094 0.000 1.367 289 I HN 0.253 nan 8.210 nan 0.000 0.577 290 K N 7.375 127.834 120.400 0.099 0.000 2.545 290 K HA 0.506 4.826 4.320 -0.000 0.000 0.252 290 K C -0.513 176.111 176.600 0.040 0.000 0.948 290 K CA -0.624 55.735 56.287 0.119 0.000 0.827 290 K CB 2.123 34.686 32.500 0.106 0.000 1.128 290 K HN 0.426 nan 8.250 nan 0.000 0.429 291 I N 2.668 123.254 120.570 0.026 0.000 2.529 291 I HA 0.085 4.255 4.170 -0.000 0.000 0.284 291 I C 1.163 177.151 176.117 -0.214 0.000 1.082 291 I CA 0.200 61.416 61.300 -0.140 0.000 1.406 291 I CB 0.912 38.755 38.000 -0.262 0.000 1.405 291 I HN 0.624 nan 8.210 nan 0.000 0.548 292 T N -0.085 114.249 114.554 -0.368 0.000 2.858 292 T HA 0.416 4.766 4.350 -0.000 0.000 0.285 292 T C -0.694 173.626 174.700 -0.633 0.000 1.052 292 T CA -0.762 61.075 62.100 -0.438 0.000 1.009 292 T CB 1.592 70.365 68.868 -0.158 0.000 1.241 292 T HN 0.625 nan 8.240 nan 0.000 0.542 293 D N -0.185 119.922 120.400 -0.487 0.000 3.187 293 D HA -0.126 4.514 4.640 -0.000 0.000 0.244 293 D C -0.460 175.627 176.300 -0.356 0.000 1.114 293 D CA 0.454 54.263 54.000 -0.319 0.000 0.920 293 D CB -1.689 38.994 40.800 -0.196 0.000 0.970 293 D HN 0.552 nan 8.370 nan 0.000 0.418 294 F N -0.433 119.522 119.950 0.007 0.000 2.732 294 F HA 0.252 4.779 4.527 -0.000 0.000 0.303 294 F C 2.457 178.206 175.800 -0.085 0.000 1.110 294 F CA 0.039 58.049 58.000 0.017 0.000 1.355 294 F CB 0.457 39.475 39.000 0.030 0.000 1.081 294 F HN 0.394 nan 8.300 nan 0.000 0.565 295 G N 0.397 109.184 108.800 -0.021 0.000 2.448 295 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.219 295 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.219 295 G C 1.431 176.185 174.900 -0.244 0.000 1.127 295 G CA 0.581 45.633 45.100 -0.081 0.000 0.766 295 G HN 0.396 nan 8.290 nan 0.000 0.552 296 L N 0.506 121.546 121.223 -0.304 0.000 2.607 296 L HA 0.237 4.577 4.340 -0.000 0.000 0.228 296 L C 0.698 177.459 176.870 -0.181 0.000 1.123 296 L CA -0.875 53.764 54.840 -0.334 0.000 0.890 296 L CB 0.058 41.886 42.059 -0.385 0.000 1.103 296 L HN 0.061 nan 8.230 nan 0.000 0.468 297 C N 1.159 120.407 119.300 -0.087 0.000 2.665 297 C HA 0.061 4.521 4.460 -0.000 0.000 0.416 297 C C 0.912 175.916 174.990 0.023 0.000 1.305 297 C CA -0.065 58.961 59.018 0.013 0.000 1.903 297 C CB -0.011 27.802 27.740 0.123 0.000 2.704 297 C HN 0.197 nan 8.230 nan 0.000 0.629 298 K N 2.260 122.676 120.400 0.027 0.000 2.244 298 K HA 0.369 4.689 4.320 -0.000 0.000 0.260 298 K C -0.229 176.377 176.600 0.009 0.000 0.951 298 K CA 0.005 56.301 56.287 0.016 0.000 0.826 298 K CB 0.684 33.182 32.500 -0.005 0.000 1.108 298 K HN 0.707 nan 8.250 nan 0.000 0.433 299 E N 1.280 121.482 120.200 0.004 0.000 2.250 299 E HA 0.400 4.750 4.350 -0.000 0.000 0.265 299 E C 0.076 176.664 176.600 -0.021 0.000 1.033 299 E CA -0.308 56.088 56.400 -0.008 0.000 0.888 299 E CB 1.085 30.783 29.700 -0.004 0.000 1.151 299 E HN 0.813 nan 8.360 nan 0.000 0.412 300 G N 1.688 110.472 108.800 -0.027 0.000 2.176 300 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.252 300 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.252 300 G C -0.104 174.773 174.900 -0.040 0.000 1.024 300 G CA -0.315 44.766 45.100 -0.031 0.000 0.755 300 G HN 0.287 nan 8.290 nan 0.000 0.507 301 I N 2.170 122.711 120.570 -0.048 0.000 2.371 301 I HA 0.408 4.578 4.170 -0.000 0.000 0.282 301 I C 0.766 176.843 176.117 -0.066 0.000 1.031 301 I CA -0.632 60.630 61.300 -0.063 0.000 1.180 301 I CB 0.562 38.515 38.000 -0.079 0.000 1.336 301 I HN 0.341 nan 8.210 nan 0.000 0.467 302 S N 4.246 119.916 115.700 -0.052 0.000 2.664 302 S HA 0.666 5.136 4.470 -0.000 0.000 0.304 302 S C 0.032 174.610 174.600 -0.036 0.000 1.099 302 S CA -0.589 57.586 58.200 -0.041 0.000 1.003 302 S CB 2.591 65.775 63.200 -0.027 0.000 1.092 302 S HN 0.615 nan 8.310 nan 0.000 0.525 303 D N 1.401 121.787 120.400 -0.022 0.000 3.740 303 D HA -0.206 4.434 4.640 -0.000 0.000 0.147 303 D C 0.934 177.226 176.300 -0.014 0.000 0.885 303 D CA 2.061 56.056 54.000 -0.009 0.000 1.051 303 D CB -1.498 39.298 40.800 -0.007 0.000 0.480 303 D HN 0.973 nan 8.370 nan 0.000 0.469 304 G N 0.334 109.127 108.800 -0.012 0.000 3.820 304 G HA2 0.535 4.495 3.960 -0.000 0.000 0.293 304 G HA3 0.535 4.495 3.960 -0.000 0.000 0.293 304 G C 0.258 175.141 174.900 -0.028 0.000 1.152 304 G CA 0.771 45.864 45.100 -0.011 0.000 0.921 304 G HN 0.648 nan 8.290 nan 0.000 0.544 305 A N 0.755 123.550 122.820 -0.042 0.000 2.425 305 A HA 0.624 4.944 4.320 -0.000 0.000 0.242 305 A C 0.928 178.464 177.584 -0.081 0.000 1.077 305 A CA 0.594 52.596 52.037 -0.057 0.000 0.781 305 A CB 0.277 19.242 19.000 -0.058 0.000 1.020 305 A HN 0.677 nan 8.150 nan 0.000 0.494 306 T N -0.870 113.620 114.554 -0.106 0.000 2.926 306 T HA 0.795 5.145 4.350 -0.000 0.000 0.289 306 T C -0.283 174.269 174.700 -0.247 0.000 1.054 306 T CA -0.755 61.243 62.100 -0.170 0.000 1.015 306 T CB 1.146 69.926 68.868 -0.147 0.000 1.167 306 T HN 0.566 nan 8.240 nan 0.000 0.526 307 M N 0.627 119.951 119.600 -0.460 0.000 2.619 307 M HA 0.560 5.040 4.480 -0.000 0.000 0.297 307 M C -0.545 175.347 176.300 -0.680 0.000 1.229 307 M CA -0.832 54.143 55.300 -0.541 0.000 0.860 307 M CB 2.888 35.111 32.600 -0.628 0.000 1.741 307 M HN 0.597 nan 8.290 nan 0.000 0.462 311 C N 2.663 121.794 119.300 -0.283 0.000 3.321 311 C HA 1.069 5.529 4.460 -0.000 0.000 0.329 311 C C 0.133 174.923 174.990 -0.333 0.000 1.394 311 C CA 0.027 58.871 59.018 -0.291 0.000 1.291 311 C CB 1.253 28.929 27.740 -0.106 0.000 1.606 311 C HN 1.929 nan 8.230 nan 0.000 0.463 312 G N 0.647 109.281 108.800 -0.278 0.000 2.240 312 G HA2 0.448 4.408 3.960 -0.000 0.000 0.199 312 G HA3 0.448 4.408 3.960 -0.000 0.000 0.199 312 G C -0.869 173.925 174.900 -0.176 0.000 1.342 312 G CA 0.177 45.137 45.100 -0.232 0.000 1.145 312 G HN 1.441 nan 8.290 nan 0.000 0.477 313 T N 2.530 117.027 114.554 -0.095 0.000 2.879 313 T HA 0.596 4.946 4.350 -0.000 0.000 0.290 313 T C -1.744 173.003 174.700 0.078 0.000 0.993 313 T CA -0.649 61.452 62.100 0.002 0.000 0.975 313 T CB 2.681 71.575 68.868 0.044 0.000 0.981 313 T HN 0.218 nan 8.240 nan 0.000 0.439 314 P HA -0.148 nan 4.420 nan 0.000 0.216 314 P C 1.143 178.562 177.300 0.199 0.000 1.157 314 P CA 1.240 64.392 63.100 0.086 0.000 0.880 314 P CB 0.281 31.835 31.700 -0.243 0.000 0.791 315 E N -2.489 117.826 120.200 0.191 0.000 2.268 315 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 315 E C 1.144 177.778 176.600 0.057 0.000 0.995 315 E CA 1.032 57.514 56.400 0.136 0.000 0.836 315 E CB -0.620 29.129 29.700 0.082 0.000 0.763 315 E HN 0.476 nan 8.360 nan 0.000 0.491 316 Y N -0.518 119.890 120.300 0.181 0.000 2.467 316 Y HA 0.254 4.804 4.550 -0.000 0.000 0.250 316 Y C 0.236 176.301 175.900 0.275 0.000 1.155 316 Y CA -0.411 57.835 58.100 0.244 0.000 1.249 316 Y CB 0.391 38.934 38.460 0.137 0.000 1.146 316 Y HN -0.124 nan 8.280 nan 0.000 0.524 317 L N 1.223 122.575 121.223 0.214 0.000 2.499 317 L HA 0.166 4.506 4.340 -0.000 0.000 0.273 317 L C 0.771 177.460 176.870 -0.302 0.000 1.195 317 L CA -0.454 54.347 54.840 -0.066 0.000 0.882 317 L CB 0.336 42.261 42.059 -0.223 0.000 1.133 317 L HN 0.135 nan 8.230 nan 0.000 0.483 318 A N 5.759 128.226 122.820 -0.590 0.000 2.407 318 A HA 0.325 4.645 4.320 -0.000 0.000 0.248 318 A C -1.532 175.511 177.584 -0.903 0.000 1.082 318 A CA -1.183 50.102 52.037 -1.253 0.000 0.785 318 A CB 0.150 18.713 19.000 -0.728 0.000 1.020 318 A HN 0.603 nan 8.150 nan 0.000 0.489 319 P HA -0.227 nan 4.420 nan 0.000 0.216 319 P C 1.350 178.419 177.300 -0.385 0.000 1.153 319 P CA 1.739 64.485 63.100 -0.590 0.000 0.858 319 P CB 0.076 31.463 31.700 -0.521 0.000 0.789 320 E N -0.078 119.917 120.200 -0.341 0.000 2.153 320 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 320 E C 1.759 178.239 176.600 -0.200 0.000 0.988 320 E CA 1.343 57.624 56.400 -0.198 0.000 0.811 320 E CB -1.419 28.220 29.700 -0.102 0.000 0.746 320 E HN 0.113 nan 8.360 nan 0.000 0.466 321 V N 1.480 121.186 119.914 -0.347 0.000 2.759 321 V HA -0.154 3.966 4.120 -0.000 0.000 0.256 321 V C 2.340 178.350 176.094 -0.140 0.000 1.080 321 V CA 1.116 63.209 62.300 -0.344 0.000 1.101 321 V CB -0.535 30.962 31.823 -0.544 0.000 0.698 321 V HN 0.199 nan 8.190 nan 0.000 0.477 322 L N -0.433 120.654 121.223 -0.227 0.000 2.612 322 L HA 0.193 4.533 4.340 -0.000 0.000 0.230 322 L C 0.760 177.492 176.870 -0.229 0.000 1.140 322 L CA 0.318 55.003 54.840 -0.259 0.000 0.896 322 L CB -0.150 41.712 42.059 -0.329 0.000 1.065 322 L HN 0.392 nan 8.230 nan 0.000 0.447 323 E N -0.738 119.358 120.200 -0.173 0.000 2.243 323 E HA 0.235 4.585 4.350 -0.000 0.000 0.260 323 E C -0.778 175.756 176.600 -0.110 0.000 0.985 323 E CA -0.986 55.336 56.400 -0.131 0.000 0.858 323 E CB 1.267 30.910 29.700 -0.095 0.000 1.210 323 E HN -0.028 nan 8.360 nan 0.000 0.411 324 D N 1.252 121.595 120.400 -0.094 0.000 2.360 324 D HA 0.061 4.701 4.640 -0.000 0.000 0.242 324 D C 0.635 176.916 176.300 -0.032 0.000 1.184 324 D CA 0.340 54.294 54.000 -0.077 0.000 0.930 324 D CB 0.447 41.204 40.800 -0.071 0.000 1.161 324 D HN 0.476 nan 8.370 nan 0.000 0.447 325 N N -0.327 118.360 118.700 -0.021 0.000 2.820 325 N HA -0.179 4.561 4.740 -0.000 0.000 0.199 325 N C -1.245 174.277 175.510 0.020 0.000 0.887 325 N CA 0.565 53.608 53.050 -0.011 0.000 0.962 325 N CB -0.591 37.885 38.487 -0.018 0.000 1.062 325 N HN 0.606 nan 8.380 nan 0.000 0.580 326 D N -0.109 120.286 120.400 -0.008 0.000 2.326 326 D HA 0.584 5.224 4.640 -0.000 0.000 0.251 326 D C -0.412 175.894 176.300 0.010 0.000 1.023 326 D CA 0.057 54.013 54.000 -0.073 0.000 0.966 326 D CB 0.669 41.394 40.800 -0.126 0.000 1.156 326 D HN 0.537 nan 8.370 nan 0.000 0.494 327 Y N -2.949 117.334 120.300 -0.028 0.000 2.615 327 Y HA 0.741 5.291 4.550 -0.000 0.000 0.341 327 Y C -0.096 175.788 175.900 -0.027 0.000 1.089 327 Y CA -1.392 56.690 58.100 -0.030 0.000 1.049 327 Y CB 1.173 39.610 38.460 -0.039 0.000 1.296 327 Y HN 0.566 nan 8.280 nan 0.000 0.470 328 G N 0.513 109.408 108.800 0.159 0.000 2.753 328 G HA2 0.402 4.362 3.960 -0.000 0.000 0.285 328 G HA3 0.402 4.362 3.960 -0.000 0.000 0.285 328 G C 0.035 175.006 174.900 0.119 0.000 1.344 328 G CA -1.044 44.097 45.100 0.069 0.000 1.050 328 G HN 0.948 nan 8.290 nan 0.000 0.532 329 R N -1.210 119.296 120.500 0.011 0.000 2.285 329 R HA 0.131 4.471 4.340 -0.000 0.000 0.213 329 R C 1.965 178.270 176.300 0.010 0.000 1.068 329 R CA 1.260 57.307 56.100 -0.089 0.000 1.004 329 R CB -0.348 29.724 30.300 -0.380 0.000 0.873 329 R HN 0.336 nan 8.270 nan 0.000 0.467 330 A N 2.041 124.955 122.820 0.156 0.000 2.131 330 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 330 A C 2.346 180.075 177.584 0.242 0.000 1.158 330 A CA 1.345 53.571 52.037 0.313 0.000 0.665 330 A CB -0.545 18.640 19.000 0.308 0.000 0.795 330 A HN 0.354 nan 8.150 nan 0.000 0.460 331 V N -1.993 118.005 119.914 0.141 0.000 2.469 331 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 331 V C 1.668 177.839 176.094 0.130 0.000 1.064 331 V CA 2.452 64.814 62.300 0.103 0.000 1.066 331 V CB -0.820 30.987 31.823 -0.026 0.000 0.667 331 V HN 0.412 nan 8.190 nan 0.000 0.461 332 D N -0.157 120.238 120.400 -0.009 0.000 2.178 332 D HA -0.109 4.531 4.640 -0.000 0.000 0.202 332 D C 1.798 177.987 176.300 -0.184 0.000 0.974 332 D CA 1.678 55.589 54.000 -0.149 0.000 0.841 332 D CB -0.300 40.312 40.800 -0.314 0.000 0.953 332 D HN 0.772 nan 8.370 nan 0.000 0.478 333 W N 0.293 121.743 121.300 0.250 0.000 2.476 333 W HA -0.019 4.641 4.660 -0.000 0.000 0.281 333 W C 2.374 179.021 176.519 0.214 0.000 1.230 333 W CA -0.453 57.012 57.345 0.199 0.000 1.287 333 W CB -0.502 29.066 29.460 0.180 0.000 1.108 333 W HN 0.024 nan 8.180 nan 0.000 0.567 334 W N 1.767 123.226 121.300 0.266 0.000 2.333 334 W HA -0.194 4.466 4.660 -0.000 0.000 0.316 334 W C 1.983 178.616 176.519 0.190 0.000 1.215 334 W CA 2.477 59.938 57.345 0.193 0.000 1.278 334 W CB -1.054 28.482 29.460 0.126 0.000 1.154 334 W HN -0.008 nan 8.180 nan 0.000 0.486 335 G N 1.595 110.608 108.800 0.356 0.000 2.476 335 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.218 335 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.218 335 G C 1.411 176.419 174.900 0.179 0.000 1.164 335 G CA 1.358 46.624 45.100 0.277 0.000 0.768 335 G HN 0.325 nan 8.290 nan 0.000 0.560 336 L N 1.686 123.013 121.223 0.173 0.000 2.012 336 L HA 0.086 4.426 4.340 -0.000 0.000 0.210 336 L C 2.820 179.767 176.870 0.129 0.000 1.073 336 L CA 2.516 57.468 54.840 0.188 0.000 0.748 336 L CB -1.095 41.152 42.059 0.314 0.000 0.891 336 L HN 0.174 nan 8.230 nan 0.000 0.431 337 G N -1.022 107.812 108.800 0.055 0.000 2.469 337 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 337 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 337 G C 1.512 176.346 174.900 -0.111 0.000 1.150 337 G CA 1.251 46.307 45.100 -0.074 0.000 0.763 337 G HN 0.369 nan 8.290 nan 0.000 0.561 338 V N 1.169 120.981 119.914 -0.170 0.000 2.307 338 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 338 V C 3.195 179.337 176.094 0.081 0.000 1.045 338 V CA 1.795 64.021 62.300 -0.124 0.000 1.024 338 V CB -0.480 31.267 31.823 -0.126 0.000 0.651 338 V HN 0.419 nan 8.190 nan 0.000 0.449 339 V N -2.602 117.427 119.914 0.192 0.000 2.427 339 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 339 V C 2.375 178.558 176.094 0.148 0.000 1.051 339 V CA 1.768 64.195 62.300 0.210 0.000 1.048 339 V CB -0.855 31.092 31.823 0.207 0.000 0.666 339 V HN 0.358 nan 8.190 nan 0.000 0.456 340 M N -0.532 119.140 119.600 0.120 0.000 2.117 340 M HA -0.095 4.385 4.480 -0.000 0.000 0.262 340 M C 2.321 178.638 176.300 0.029 0.000 1.065 340 M CA 2.092 57.433 55.300 0.069 0.000 1.114 340 M CB -1.340 31.257 32.600 -0.005 0.000 1.361 340 M HN 0.595 nan 8.290 nan 0.000 0.408 341 Y N 1.586 121.843 120.300 -0.072 0.000 2.145 341 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 341 Y C 2.246 178.101 175.900 -0.076 0.000 1.145 341 Y CA 1.981 60.032 58.100 -0.082 0.000 1.148 341 Y CB -0.258 38.119 38.460 -0.138 0.000 0.981 341 Y HN 0.336 nan 8.280 nan 0.000 0.507 342 E N -0.450 119.848 120.200 0.163 0.000 2.085 342 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 342 E C 2.220 178.774 176.600 -0.077 0.000 0.994 342 E CA 1.725 58.159 56.400 0.056 0.000 0.801 342 E CB -0.256 29.485 29.700 0.069 0.000 0.743 342 E HN 0.554 nan 8.360 nan 0.000 0.453 343 M N -0.436 119.129 119.600 -0.058 0.000 2.175 343 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 343 M C 2.140 178.383 176.300 -0.094 0.000 1.063 343 M CA 1.368 56.591 55.300 -0.128 0.000 1.119 343 M CB -0.002 32.683 32.600 0.140 0.000 1.377 343 M HN 0.151 nan 8.290 nan 0.000 0.415 344 M N -2.015 117.534 119.600 -0.085 0.000 2.492 344 M HA -0.017 4.463 4.480 -0.000 0.000 0.255 344 M C 1.387 177.581 176.300 -0.177 0.000 1.139 344 M CA 0.420 55.663 55.300 -0.095 0.000 1.096 344 M CB 0.402 32.941 32.600 -0.101 0.000 1.360 344 M HN 0.333 nan 8.290 nan 0.000 0.480 345 C N -0.522 118.613 119.300 -0.276 0.000 3.230 345 C HA 0.430 4.890 4.460 -0.000 0.000 0.300 345 C C 1.655 176.542 174.990 -0.172 0.000 1.292 345 C CA 0.105 58.938 59.018 -0.308 0.000 1.707 345 C CB -0.083 27.233 27.740 -0.707 0.000 2.181 345 C HN 0.776 nan 8.230 nan 0.000 0.655 346 G N 2.122 110.836 108.800 -0.142 0.000 2.143 346 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.249 346 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.249 346 G C -0.016 174.846 174.900 -0.063 0.000 0.981 346 G CA 0.582 45.614 45.100 -0.112 0.000 0.665 346 G HN 0.806 nan 8.290 nan 0.000 0.528 347 R N -1.564 118.933 120.500 -0.005 0.000 2.716 347 R HA 0.717 5.057 4.340 -0.000 0.000 0.271 347 R C -0.436 175.916 176.300 0.086 0.000 1.028 347 R CA -1.307 54.806 56.100 0.022 0.000 0.883 347 R CB 0.698 31.012 30.300 0.024 0.000 1.250 347 R HN 0.142 nan 8.270 nan 0.000 0.465 348 L N 2.128 123.338 121.223 -0.022 0.000 2.461 348 L HA 0.188 4.527 4.340 -0.000 0.000 0.272 348 L C -1.160 175.544 176.870 -0.276 0.000 1.197 348 L CA -1.584 53.185 54.840 -0.119 0.000 0.836 348 L CB 0.725 42.714 42.059 -0.117 0.000 1.105 348 L HN 0.637 nan 8.230 nan 0.000 0.477 349 P HA -0.112 nan 4.420 nan 0.000 0.219 349 P C -0.270 176.323 177.300 -1.179 0.000 1.150 349 P CA 1.318 63.554 63.100 -1.440 0.000 0.814 349 P CB 0.196 30.736 31.700 -1.935 0.000 0.787 350 F N -1.057 118.792 119.950 -0.168 0.000 2.547 350 F HA 0.526 5.053 4.527 -0.000 0.000 0.316 350 F C -0.448 175.399 175.800 0.078 0.000 1.121 350 F CA -1.204 56.777 58.000 -0.033 0.000 0.911 350 F CB 1.498 40.501 39.000 0.005 0.000 1.179 350 F HN -0.230 nan 8.300 nan 0.000 0.443 351 Y N 3.221 123.586 120.300 0.109 0.000 2.442 351 Y HA 0.497 5.047 4.550 -0.000 0.000 0.330 351 Y C -1.682 174.247 175.900 0.048 0.000 1.100 351 Y CA -0.910 57.225 58.100 0.060 0.000 1.034 351 Y CB 1.587 40.057 38.460 0.017 0.000 1.285 351 Y HN 0.700 nan 8.280 nan 0.000 0.440 352 N N 3.840 121.991 118.700 -0.916 0.000 2.308 352 N HA 0.112 4.852 4.740 -0.000 0.000 0.283 352 N C -0.003 174.952 175.510 -0.924 0.000 1.105 352 N CA -0.254 52.342 53.050 -0.758 0.000 0.840 352 N CB 2.239 40.541 38.487 -0.309 0.000 1.633 352 N HN 0.905 nan 8.380 nan 0.000 0.476 353 Q N 0.697 120.161 119.800 -0.558 0.000 2.226 353 Q HA -0.056 4.284 4.340 -0.000 0.000 0.204 353 Q C -0.224 175.632 176.000 -0.241 0.000 0.975 353 Q CA 1.380 57.022 55.803 -0.268 0.000 0.866 353 Q CB -0.078 28.620 28.738 -0.067 0.000 0.915 353 Q HN 0.519 nan 8.270 nan 0.000 0.440 354 D N -0.345 119.912 120.400 -0.239 0.000 2.280 354 D HA 0.097 4.737 4.640 -0.000 0.000 0.243 354 D C 0.127 176.287 176.300 -0.233 0.000 1.129 354 D CA -0.335 53.530 54.000 -0.225 0.000 0.848 354 D CB 0.644 41.348 40.800 -0.161 0.000 1.107 354 D HN 0.252 nan 8.370 nan 0.000 0.471 355 H N 2.227 121.079 119.070 -0.363 0.000 2.387 355 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 355 H C 1.225 176.080 175.328 -0.788 0.000 1.099 355 H CA 0.922 56.551 56.048 -0.698 0.000 1.315 355 H CB 0.519 29.871 29.762 -0.684 0.000 1.380 355 H HN 0.598 nan 8.280 nan 0.000 0.513 356 E N 0.514 120.561 120.200 -0.254 0.000 2.058 356 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 356 E C 2.308 178.843 176.600 -0.109 0.000 0.997 356 E CA 0.605 56.930 56.400 -0.125 0.000 0.801 356 E CB 0.144 29.816 29.700 -0.048 0.000 0.746 356 E HN 0.335 nan 8.360 nan 0.000 0.450 357 R N 0.544 120.965 120.500 -0.132 0.000 2.090 357 R HA -0.080 4.260 4.340 -0.000 0.000 0.228 357 R C 2.457 178.691 176.300 -0.109 0.000 1.110 357 R CA 0.527 56.568 56.100 -0.099 0.000 0.973 357 R CB -0.979 29.260 30.300 -0.101 0.000 0.869 357 R HN 0.194 nan 8.270 nan 0.000 0.440 358 L N 0.507 121.614 121.223 -0.193 0.000 2.012 358 L HA -0.110 4.229 4.340 -0.000 0.000 0.210 358 L C 2.078 178.948 176.870 0.001 0.000 1.073 358 L CA 1.730 56.479 54.840 -0.152 0.000 0.748 358 L CB -0.671 41.239 42.059 -0.248 0.000 0.891 358 L HN 0.069 nan 8.230 nan 0.000 0.431 359 F N -0.350 119.568 119.950 -0.053 0.000 2.186 359 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 359 F C 2.389 178.118 175.800 -0.118 0.000 1.090 359 F CA 0.752 58.704 58.000 -0.081 0.000 1.307 359 F CB -0.270 38.708 39.000 -0.037 0.000 1.019 359 F HN 0.195 nan 8.300 nan 0.000 0.489 360 E N 0.896 121.141 120.200 0.075 0.000 2.077 360 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 360 E C 2.239 178.798 176.600 -0.068 0.000 0.989 360 E CA 1.111 57.507 56.400 -0.006 0.000 0.800 360 E CB -0.235 29.458 29.700 -0.010 0.000 0.746 360 E HN 0.444 nan 8.360 nan 0.000 0.452 361 L N 0.604 121.782 121.223 -0.075 0.000 2.017 361 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 361 L C 2.503 179.079 176.870 -0.489 0.000 1.073 361 L CA 1.085 55.844 54.840 -0.134 0.000 0.745 361 L CB -0.438 41.628 42.059 0.013 0.000 0.894 361 L HN 0.172 nan 8.230 nan 0.000 0.432 362 I N -0.328 119.932 120.570 -0.516 0.000 2.208 362 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 362 I C 2.440 178.250 176.117 -0.511 0.000 1.097 362 I CA 1.468 62.322 61.300 -0.744 0.000 1.363 362 I CB -0.213 37.605 38.000 -0.302 0.000 1.051 362 I HN 0.223 nan 8.210 nan 0.000 0.413 363 L N -0.594 120.451 121.223 -0.297 0.000 2.109 363 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 363 L C 2.244 179.021 176.870 -0.156 0.000 1.086 363 L CA 1.020 55.733 54.840 -0.211 0.000 0.760 363 L CB -0.161 41.813 42.059 -0.141 0.000 0.910 363 L HN 0.298 nan 8.230 nan 0.000 0.437 364 M N -2.076 117.439 119.600 -0.142 0.000 2.393 364 M HA 0.184 4.664 4.480 -0.000 0.000 0.270 364 M C 0.375 176.653 176.300 -0.037 0.000 1.127 364 M CA 0.195 55.452 55.300 -0.071 0.000 1.104 364 M CB -0.137 32.434 32.600 -0.048 0.000 1.523 364 M HN -0.086 nan 8.290 nan 0.000 0.546 365 E N 3.029 123.196 120.200 -0.055 0.000 2.266 365 E HA 0.212 4.562 4.350 -0.000 0.000 0.277 365 E C -0.680 176.029 176.600 0.181 0.000 1.018 365 E CA -0.099 56.343 56.400 0.070 0.000 0.840 365 E CB 0.880 30.668 29.700 0.146 0.000 1.082 365 E HN 0.262 nan 8.360 nan 0.000 0.395 366 E N 4.241 124.528 120.200 0.145 0.000 2.331 366 E HA 0.287 4.637 4.350 -0.000 0.000 0.272 366 E C 0.323 176.974 176.600 0.086 0.000 1.036 366 E CA -0.600 55.874 56.400 0.124 0.000 0.864 366 E CB 0.772 30.505 29.700 0.055 0.000 1.035 366 E HN 0.525 nan 8.360 nan 0.000 0.408 367 I N -0.744 119.815 120.570 -0.018 0.000 2.823 367 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 367 I C -0.011 175.843 176.117 -0.439 0.000 1.091 367 I CA -0.766 60.337 61.300 -0.328 0.000 1.365 367 I CB 0.585 38.276 38.000 -0.516 0.000 1.427 367 I HN 0.378 nan 8.210 nan 0.000 0.583 368 R N 3.004 123.227 120.500 -0.461 0.000 2.803 368 R HA 0.688 5.028 4.340 -0.000 0.000 0.276 368 R C -1.639 174.407 176.300 -0.423 0.000 0.978 368 R CA -0.639 55.237 56.100 -0.374 0.000 0.939 368 R CB 2.065 32.284 30.300 -0.135 0.000 1.179 368 R HN 0.470 nan 8.270 nan 0.000 0.472 369 F N 0.917 120.899 119.950 0.054 0.000 2.551 369 F HA 0.419 4.946 4.527 -0.000 0.000 0.316 369 F C -1.823 173.957 175.800 -0.033 0.000 1.089 369 F CA -2.873 55.121 58.000 -0.009 0.000 0.915 369 F CB 0.973 39.962 39.000 -0.019 0.000 1.186 369 F HN 0.269 nan 8.300 nan 0.000 0.456 370 P HA 0.215 nan 4.420 nan 0.000 0.265 370 P C 0.649 177.984 177.300 0.058 0.000 1.193 370 P CA -0.149 62.980 63.100 0.050 0.000 0.765 370 P CB 0.751 32.447 31.700 -0.007 0.000 0.823 371 R N 0.933 121.458 120.500 0.042 0.000 2.127 371 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 371 R C 1.722 178.031 176.300 0.015 0.000 1.134 371 R CA 2.010 58.132 56.100 0.036 0.000 0.975 371 R CB -0.809 29.507 30.300 0.026 0.000 0.865 371 R HN 0.658 nan 8.270 nan 0.000 0.447 372 T N -1.395 113.160 114.554 0.002 0.000 3.113 372 T HA 0.074 4.424 4.350 -0.000 0.000 0.256 372 T C 0.739 175.425 174.700 -0.023 0.000 1.131 372 T CA -0.270 61.824 62.100 -0.010 0.000 1.074 372 T CB -0.024 68.837 68.868 -0.012 0.000 0.944 372 T HN -0.076 nan 8.240 nan 0.000 0.516 373 L N 4.189 125.391 121.223 -0.035 0.000 2.525 373 L HA 0.225 4.565 4.340 -0.000 0.000 0.278 373 L C 0.813 177.643 176.870 -0.067 0.000 1.218 373 L CA -0.056 54.743 54.840 -0.068 0.000 0.878 373 L CB 0.279 42.263 42.059 -0.125 0.000 1.127 373 L HN 0.499 nan 8.230 nan 0.000 0.492 374 S N 4.734 120.405 115.700 -0.048 0.000 2.573 374 S HA 0.195 4.665 4.470 -0.000 0.000 0.277 374 S C -1.753 172.813 174.600 -0.056 0.000 1.346 374 S CA -0.644 57.537 58.200 -0.032 0.000 1.034 374 S CB 0.323 63.523 63.200 -0.001 0.000 0.879 374 S HN 0.629 nan 8.310 nan 0.000 0.528 375 P HA -0.151 nan 4.420 nan 0.000 0.216 375 P C 1.648 178.934 177.300 -0.023 0.000 1.150 375 P CA 1.350 64.423 63.100 -0.045 0.000 0.837 375 P CB -0.079 31.609 31.700 -0.020 0.000 0.786 376 E N 0.271 120.493 120.200 0.035 0.000 2.106 376 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 376 E C 1.910 178.619 176.600 0.182 0.000 0.984 376 E CA 1.562 58.050 56.400 0.147 0.000 0.806 376 E CB -1.220 28.569 29.700 0.149 0.000 0.750 376 E HN 0.138 nan 8.360 nan 0.000 0.458 377 A N 2.099 124.985 122.820 0.109 0.000 1.898 377 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 377 A C 2.226 179.572 177.584 -0.397 0.000 1.181 377 A CA 1.670 53.614 52.037 -0.155 0.000 0.620 377 A CB -0.396 18.562 19.000 -0.069 0.000 0.819 377 A HN 0.193 nan 8.150 nan 0.000 0.442 378 K N -0.360 119.770 120.400 -0.450 0.000 2.032 378 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 378 K C 2.466 178.757 176.600 -0.515 0.000 1.048 378 K CA 1.541 57.316 56.287 -0.853 0.000 0.927 378 K CB -0.279 31.827 32.500 -0.656 0.000 0.712 378 K HN 0.459 nan 8.250 nan 0.000 0.441 379 S N 1.142 116.727 115.700 -0.191 0.000 2.368 379 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 379 S C 1.965 176.522 174.600 -0.072 0.000 1.030 379 S CA 0.950 59.156 58.200 0.010 0.000 0.999 379 S CB -0.207 63.110 63.200 0.194 0.000 0.844 379 S HN 0.249 nan 8.310 nan 0.000 0.459 380 L N 1.587 122.613 121.223 -0.329 0.000 1.989 380 L HA 0.014 4.354 4.340 -0.000 0.000 0.211 380 L C 2.210 178.862 176.870 -0.363 0.000 1.071 380 L CA 1.800 56.213 54.840 -0.710 0.000 0.749 380 L CB -0.586 40.954 42.059 -0.865 0.000 0.890 380 L HN 0.393 nan 8.230 nan 0.000 0.431 381 L N -0.772 120.282 121.223 -0.281 0.000 2.056 381 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 381 L C 2.693 179.638 176.870 0.125 0.000 1.078 381 L CA 1.120 55.931 54.840 -0.049 0.000 0.749 381 L CB -1.004 41.110 42.059 0.091 0.000 0.901 381 L HN 0.386 nan 8.230 nan 0.000 0.433 382 A N 0.381 123.316 122.820 0.192 0.000 1.933 382 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 382 A C 2.386 180.059 177.584 0.148 0.000 1.175 382 A CA 1.784 53.982 52.037 0.269 0.000 0.628 382 A CB -1.130 18.035 19.000 0.274 0.000 0.814 382 A HN 0.451 nan 8.150 nan 0.000 0.444 383 G N -0.330 108.512 108.800 0.071 0.000 2.394 383 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.214 383 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.214 383 G C 1.533 176.482 174.900 0.082 0.000 1.176 383 G CA 0.914 46.055 45.100 0.068 0.000 0.786 383 G HN 0.419 nan 8.290 nan 0.000 0.533 384 L N -0.148 121.096 121.223 0.035 0.000 2.141 384 L HA 0.146 4.486 4.340 -0.000 0.000 0.209 384 L C 1.948 178.878 176.870 0.099 0.000 1.094 384 L CA 0.482 55.374 54.840 0.087 0.000 0.763 384 L CB -0.137 41.946 42.059 0.040 0.000 0.908 384 L HN 0.136 nan 8.230 nan 0.000 0.437 385 L N -0.252 120.981 121.223 0.016 0.000 2.848 385 L HA 0.123 4.463 4.340 -0.000 0.000 0.240 385 L C 0.381 177.445 176.870 0.324 0.000 1.232 385 L CA -0.354 54.437 54.840 -0.082 0.000 1.031 385 L CB -0.123 41.743 42.059 -0.321 0.000 1.338 385 L HN -0.037 nan 8.230 nan 0.000 0.509 386 K N 1.116 121.705 120.400 0.316 0.000 2.451 386 K HA 0.009 4.329 4.320 -0.000 0.000 0.280 386 K C 1.055 177.882 176.600 0.378 0.000 1.020 386 K CA 0.413 56.879 56.287 0.297 0.000 1.008 386 K CB 0.670 33.296 32.500 0.209 0.000 0.917 386 K HN 0.039 nan 8.250 nan 0.000 0.478 387 K N 1.484 122.048 120.400 0.272 0.000 2.155 387 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 387 K C 0.052 176.678 176.600 0.044 0.000 1.052 387 K CA 0.783 57.148 56.287 0.130 0.000 0.948 387 K CB 0.058 32.586 32.500 0.046 0.000 0.728 387 K HN 0.580 nan 8.250 nan 0.000 0.448 388 D N 1.495 121.943 120.400 0.079 0.000 2.336 388 D HA 0.033 4.673 4.640 -0.000 0.000 0.249 388 D C -1.655 174.701 176.300 0.092 0.000 1.213 388 D CA -2.496 51.539 54.000 0.058 0.000 0.870 388 D CB 1.353 42.187 40.800 0.057 0.000 1.076 388 D HN -0.096 nan 8.370 nan 0.000 0.483 389 P HA -0.145 nan 4.420 nan 0.000 0.222 389 P C 0.770 178.142 177.300 0.120 0.000 1.147 389 P CA 0.950 64.124 63.100 0.123 0.000 0.790 389 P CB 0.377 32.140 31.700 0.104 0.000 0.780 390 K N -0.238 120.214 120.400 0.087 0.000 2.288 390 K HA -0.053 4.267 4.320 -0.000 0.000 0.201 390 K C 2.071 178.717 176.600 0.076 0.000 1.048 390 K CA 0.932 57.264 56.287 0.075 0.000 0.956 390 K CB -0.060 32.473 32.500 0.054 0.000 0.746 390 K HN 0.321 nan 8.250 nan 0.000 0.461 391 Q N 0.222 120.073 119.800 0.085 0.000 2.356 391 Q HA 0.052 4.391 4.340 -0.000 0.000 0.205 391 Q C 0.440 176.503 176.000 0.105 0.000 0.901 391 Q CA -0.143 55.711 55.803 0.086 0.000 0.938 391 Q CB 0.500 29.287 28.738 0.083 0.000 1.081 391 Q HN 0.131 nan 8.270 nan 0.000 0.517 392 R N 1.356 121.936 120.500 0.132 0.000 2.594 392 R HA 0.105 4.445 4.340 -0.000 0.000 0.272 392 R C -0.494 175.872 176.300 0.109 0.000 1.074 392 R CA -0.363 55.833 56.100 0.161 0.000 1.105 392 R CB 0.395 30.838 30.300 0.239 0.000 1.008 392 R HN 0.012 nan 8.270 nan 0.000 0.472 393 L N 4.559 125.832 121.223 0.083 0.000 2.562 393 L HA 0.139 4.479 4.340 -0.000 0.000 0.271 393 L C 1.041 177.835 176.870 -0.128 0.000 1.167 393 L CA 2.021 56.860 54.840 -0.002 0.000 0.917 393 L CB 0.750 42.807 42.059 -0.004 0.000 1.187 393 L HN 0.979 nan 8.230 nan 0.000 0.482 394 G N 2.855 111.498 108.800 -0.262 0.000 2.195 394 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.246 394 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.246 394 G C 0.857 175.718 174.900 -0.065 0.000 0.984 394 G CA 0.282 45.040 45.100 -0.570 0.000 0.633 394 G HN 1.169 nan 8.290 nan 0.000 0.525 395 G N 0.524 109.373 108.800 0.081 0.000 2.712 395 G HA2 0.470 4.430 3.960 -0.000 0.000 0.212 395 G HA3 0.470 4.430 3.960 -0.000 0.000 0.212 395 G C 1.072 176.036 174.900 0.108 0.000 1.142 395 G CA 1.200 46.401 45.100 0.168 0.000 0.789 395 G HN 1.223 nan 8.290 nan 0.000 0.535 396 G N 0.309 109.144 108.800 0.057 0.000 2.563 396 G HA2 0.415 4.375 3.960 -0.000 0.000 0.283 396 G HA3 0.415 4.375 3.960 -0.000 0.000 0.283 396 G C -1.069 173.858 174.900 0.045 0.000 1.309 396 G CA -0.629 44.496 45.100 0.042 0.000 1.022 396 G HN -0.030 nan 8.290 nan 0.000 0.501 397 P HA -0.058 nan 4.420 nan 0.000 0.220 397 P C 1.875 179.193 177.300 0.031 0.000 1.148 397 P CA 1.689 64.808 63.100 0.032 0.000 0.803 397 P CB 0.190 31.903 31.700 0.021 0.000 0.782 398 S N -2.534 113.174 115.700 0.014 0.000 2.593 398 S HA 0.065 4.535 4.470 -0.000 0.000 0.217 398 S C 0.846 175.444 174.600 -0.003 0.000 0.966 398 S CA 0.399 58.599 58.200 -0.000 0.000 0.914 398 S CB -0.916 62.270 63.200 -0.024 0.000 0.776 398 S HN 0.076 nan 8.310 nan 0.000 0.523 399 D N 2.014 122.429 120.400 0.026 0.000 3.771 399 D HA -0.372 4.268 4.640 -0.000 0.000 0.145 399 D C 1.410 177.621 176.300 -0.147 0.000 0.892 399 D CA 2.231 56.294 54.000 0.106 0.000 1.080 399 D CB -1.468 39.507 40.800 0.291 0.000 0.498 399 D HN 0.545 nan 8.370 nan 0.000 0.499 400 A N -0.067 122.742 122.820 -0.018 0.000 1.978 400 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 400 A C 2.051 179.387 177.584 -0.413 0.000 1.170 400 A CA 2.797 54.632 52.037 -0.336 0.000 0.636 400 A CB -0.703 18.322 19.000 0.040 0.000 0.810 400 A HN 0.511 nan 8.150 nan 0.000 0.448 401 K N 0.021 120.270 120.400 -0.252 0.000 2.089 401 K HA -0.255 4.065 4.320 -0.000 0.000 0.210 401 K C 1.833 178.287 176.600 -0.243 0.000 1.048 401 K CA 1.968 58.108 56.287 -0.245 0.000 0.926 401 K CB -0.249 32.171 32.500 -0.134 0.000 0.714 401 K HN 0.662 nan 8.250 nan 0.000 0.448 402 E N -0.054 120.013 120.200 -0.222 0.000 2.085 402 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 402 E C 2.002 178.511 176.600 -0.151 0.000 0.994 402 E CA 1.545 57.849 56.400 -0.159 0.000 0.801 402 E CB 0.040 29.647 29.700 -0.155 0.000 0.743 402 E HN 0.165 nan 8.360 nan 0.000 0.453 403 V N 1.048 120.768 119.914 -0.323 0.000 2.379 403 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 403 V C 2.256 178.320 176.094 -0.050 0.000 1.044 403 V CA 1.550 63.718 62.300 -0.220 0.000 1.036 403 V CB -0.381 31.128 31.823 -0.524 0.000 0.664 403 V HN 0.290 nan 8.190 nan 0.000 0.453 404 M N -0.388 118.974 119.600 -0.397 0.000 2.213 404 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 404 M C 1.881 178.198 176.300 0.028 0.000 1.062 404 M CA 1.662 56.594 55.300 -0.612 0.000 1.105 404 M CB -0.380 31.376 32.600 -1.406 0.000 1.385 404 M HN 0.370 nan 8.290 nan 0.000 0.417 405 E N -0.968 119.244 120.200 0.020 0.000 2.489 405 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 405 E C 0.462 177.171 176.600 0.182 0.000 1.057 405 E CA -0.164 56.301 56.400 0.109 0.000 0.866 405 E CB 0.015 29.727 29.700 0.020 0.000 0.916 405 E HN 0.383 nan 8.360 nan 0.000 0.500 406 H N 1.646 120.840 119.070 0.205 0.000 2.815 406 H HA 0.014 4.570 4.556 -0.000 0.000 0.350 406 H C 1.348 176.803 175.328 0.212 0.000 1.080 406 H CA 0.473 56.636 56.048 0.192 0.000 1.433 406 H CB 0.740 30.624 29.762 0.202 0.000 1.432 406 H HN 0.126 nan 8.280 nan 0.000 0.592 407 R N 3.573 123.927 120.500 -0.243 0.000 2.170 407 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 407 R C 1.853 178.223 176.300 0.116 0.000 1.145 407 R CA 1.766 57.834 56.100 -0.054 0.000 0.984 407 R CB -0.652 29.556 30.300 -0.153 0.000 0.869 407 R HN 0.502 nan 8.270 nan 0.000 0.455 408 F N 1.256 121.313 119.950 0.179 0.000 2.202 408 F HA -0.062 4.465 4.527 -0.000 0.000 0.301 408 F C 0.975 176.661 175.800 -0.190 0.000 1.082 408 F CA 1.293 59.247 58.000 -0.076 0.000 1.313 408 F CB 0.042 38.874 39.000 -0.281 0.000 1.024 408 F HN -0.053 nan 8.300 nan 0.000 0.495 409 F N -0.861 119.260 119.950 0.285 0.000 2.639 409 F HA 0.130 4.657 4.527 -0.000 0.000 0.300 409 F C 1.492 177.354 175.800 0.102 0.000 1.109 409 F CA -0.542 57.571 58.000 0.189 0.000 1.335 409 F CB 0.020 39.333 39.000 0.522 0.000 1.014 409 F HN -0.058 nan 8.300 nan 0.000 0.537 410 L N 0.765 122.087 121.223 0.166 0.000 2.081 410 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 410 L C 2.519 179.416 176.870 0.044 0.000 1.080 410 L CA 2.176 57.078 54.840 0.103 0.000 0.754 410 L CB -0.730 41.347 42.059 0.031 0.000 0.893 410 L HN 0.211 nan 8.230 nan 0.000 0.433 411 S N -1.466 114.221 115.700 -0.021 0.000 2.607 411 S HA 0.091 4.561 4.470 -0.000 0.000 0.224 411 S C 0.794 175.334 174.600 -0.100 0.000 0.969 411 S CA -0.274 57.888 58.200 -0.063 0.000 0.927 411 S CB -0.596 62.545 63.200 -0.099 0.000 0.772 411 S HN 0.179 nan 8.310 nan 0.000 0.533 412 I N 3.526 124.011 120.570 -0.141 0.000 2.365 412 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 412 I C 0.058 175.932 176.117 -0.405 0.000 1.004 412 I CA -0.612 60.456 61.300 -0.386 0.000 1.311 412 I CB 0.721 38.250 38.000 -0.785 0.000 1.401 412 I HN 0.215 nan 8.210 nan 0.000 0.491 413 N N 5.852 124.360 118.700 -0.319 0.000 2.462 413 N HA 0.067 4.807 4.740 -0.000 0.000 0.242 413 N C 0.475 175.863 175.510 -0.203 0.000 1.010 413 N CA -0.275 52.674 53.050 -0.169 0.000 0.939 413 N CB 0.469 38.911 38.487 -0.075 0.000 1.127 413 N HN 0.443 nan 8.380 nan 0.000 0.509 414 W N 2.131 123.430 121.300 -0.003 0.000 2.465 414 W HA -0.081 4.579 4.660 -0.000 0.000 0.268 414 W C 1.769 178.290 176.519 0.004 0.000 1.242 414 W CA 0.178 57.516 57.345 -0.011 0.000 1.248 414 W CB 0.273 29.722 29.460 -0.019 0.000 1.118 414 W HN 0.570 nan 8.180 nan 0.000 0.587 415 Q N -0.014 119.889 119.800 0.172 0.000 2.083 415 Q HA -0.149 4.191 4.340 -0.000 0.000 0.198 415 Q C 1.616 177.641 176.000 0.042 0.000 0.969 415 Q CA 1.599 57.461 55.803 0.099 0.000 0.838 415 Q CB -0.658 28.124 28.738 0.073 0.000 0.900 415 Q HN 0.110 nan 8.270 nan 0.000 0.436 416 D N -0.365 120.041 120.400 0.010 0.000 2.182 416 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 416 D C 1.771 178.069 176.300 -0.004 0.000 0.986 416 D CA 0.738 54.731 54.000 -0.011 0.000 0.847 416 D CB -0.136 40.646 40.800 -0.030 0.000 0.942 416 D HN 0.047 nan 8.370 nan 0.000 0.467 417 V N 0.453 120.361 119.914 -0.011 0.000 2.233 417 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 417 V C 2.505 178.692 176.094 0.155 0.000 1.050 417 V CA 1.378 63.693 62.300 0.025 0.000 1.010 417 V CB -0.554 31.264 31.823 -0.009 0.000 0.637 417 V HN 0.109 nan 8.190 nan 0.000 0.444 418 V N -0.468 119.505 119.914 0.098 0.000 2.759 418 V HA -0.231 3.889 4.120 -0.000 0.000 0.256 418 V C 2.222 178.175 176.094 -0.235 0.000 1.080 418 V CA 1.906 64.138 62.300 -0.114 0.000 1.101 418 V CB -0.307 31.447 31.823 -0.115 0.000 0.698 418 V HN 0.674 nan 8.190 nan 0.000 0.477 419 Q N -0.575 119.159 119.800 -0.111 0.000 2.444 419 Q HA 0.070 4.410 4.340 -0.000 0.000 0.206 419 Q C 0.368 176.308 176.000 -0.099 0.000 0.948 419 Q CA -0.011 55.721 55.803 -0.119 0.000 0.946 419 Q CB 0.129 28.828 28.738 -0.065 0.000 1.027 419 Q HN 0.572 nan 8.270 nan 0.000 0.513 420 K N 0.262 120.628 120.400 -0.056 0.000 3.150 420 K HA -0.239 4.081 4.320 -0.000 0.000 0.267 420 K C 0.155 176.798 176.600 0.070 0.000 1.028 420 K CA 0.519 56.803 56.287 -0.004 0.000 0.753 420 K CB -0.842 31.525 32.500 -0.221 0.000 1.288 420 K HN 0.212 nan 8.250 nan 0.000 0.473 421 K N 0.108 120.547 120.400 0.065 0.000 2.323 421 K HA 0.103 4.423 4.320 -0.000 0.000 0.197 421 K C 0.592 177.240 176.600 0.080 0.000 1.043 421 K CA 0.328 56.647 56.287 0.052 0.000 0.997 421 K CB 0.231 32.742 32.500 0.018 0.000 0.807 421 K HN 0.220 nan 8.250 nan 0.000 0.497 422 L N 2.656 123.960 121.223 0.136 0.000 2.367 422 L HA 0.148 4.488 4.340 -0.000 0.000 0.275 422 L C 0.028 177.001 176.870 0.172 0.000 1.129 422 L CA -0.792 54.141 54.840 0.156 0.000 0.839 422 L CB 0.276 42.477 42.059 0.236 0.000 1.133 422 L HN 0.043 nan 8.230 nan 0.000 0.453 423 L N 6.978 128.216 121.223 0.026 0.000 2.477 423 L HA 0.259 4.599 4.340 -0.000 0.000 0.272 423 L C -2.078 174.622 176.870 -0.284 0.000 1.157 423 L CA -0.783 54.006 54.840 -0.085 0.000 0.889 423 L CB -0.003 41.990 42.059 -0.110 0.000 1.158 423 L HN 0.327 nan 8.230 nan 0.000 0.473 424 P HA 0.142 nan 4.420 nan 0.000 0.270 424 P C -2.138 174.688 177.300 -0.789 0.000 1.223 424 P CA -0.874 61.623 63.100 -1.007 0.000 0.785 424 P CB -0.050 31.208 31.700 -0.738 0.000 0.923 425 P HA 0.039 nan 4.420 nan 0.000 0.229 425 P C -0.279 176.860 177.300 -0.269 0.000 1.160 425 P CA 1.030 63.795 63.100 -0.558 0.000 0.777 425 P CB 0.163 31.467 31.700 -0.659 0.000 0.814 426 F N -0.110 119.580 119.950 -0.432 0.000 2.622 426 F HA 0.509 5.036 4.527 -0.000 0.000 0.318 426 F C -1.354 174.276 175.800 -0.284 0.000 1.135 426 F CA -1.314 56.503 58.000 -0.305 0.000 1.015 426 F CB 1.747 40.569 39.000 -0.297 0.000 1.275 426 F HN -0.446 nan 8.300 nan 0.000 0.457 427 K N 7.444 127.213 120.400 -1.053 0.000 2.274 427 K HA 0.567 4.887 4.320 -0.000 0.000 0.262 427 K C -2.791 173.074 176.600 -1.225 0.000 0.961 427 K CA -2.141 53.613 56.287 -0.887 0.000 0.833 427 K CB 1.674 33.894 32.500 -0.466 0.000 1.102 427 K HN 0.284 nan 8.250 nan 0.000 0.436 428 P HA -0.076 nan 4.420 nan 0.000 0.260 428 P C -0.947 176.283 177.300 -0.117 0.000 1.185 428 P CA 0.202 62.997 63.100 -0.508 0.000 0.763 428 P CB 0.493 32.036 31.700 -0.262 0.000 0.776 429 Q N 2.545 122.442 119.800 0.162 0.000 3.135 429 Q HA 0.162 4.502 4.340 -0.000 0.000 0.344 429 Q C 0.150 176.248 176.000 0.163 0.000 1.321 429 Q CA -0.389 55.488 55.803 0.124 0.000 1.050 429 Q CB -0.087 28.735 28.738 0.139 0.000 1.498 429 Q HN 0.312 nan 8.270 nan 0.000 0.503 430 V N -1.258 118.746 119.914 0.149 0.000 2.732 430 V HA 0.387 4.507 4.120 -0.000 0.000 0.297 430 V C 1.184 177.303 176.094 0.041 0.000 1.060 430 V CA -0.166 62.190 62.300 0.094 0.000 1.038 430 V CB 1.204 33.097 31.823 0.116 0.000 1.003 430 V HN 0.470 nan 8.190 nan 0.000 0.481 431 T N -0.623 113.944 114.554 0.022 0.000 3.040 431 T HA 0.357 4.707 4.350 -0.000 0.000 0.250 431 T C 0.639 175.341 174.700 0.004 0.000 1.058 431 T CA 0.454 62.561 62.100 0.012 0.000 0.988 431 T CB -0.381 68.492 68.868 0.008 0.000 0.993 431 T HN 1.505 nan 8.240 nan 0.000 0.519 432 S N -0.829 114.870 115.700 -0.002 0.000 2.636 432 S HA 0.427 4.897 4.470 -0.000 0.000 0.268 432 S C 0.089 174.651 174.600 -0.063 0.000 1.159 432 S CA -0.804 57.380 58.200 -0.026 0.000 0.815 432 S CB 1.313 64.496 63.200 -0.028 0.000 1.130 432 S HN -0.118 nan 8.310 nan 0.000 0.471 433 E N 0.384 120.487 120.200 -0.162 0.000 2.268 433 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 433 E C 1.654 177.999 176.600 -0.425 0.000 0.995 433 E CA 1.590 57.779 56.400 -0.352 0.000 0.836 433 E CB -0.068 29.182 29.700 -0.749 0.000 0.763 433 E HN 0.729 nan 8.360 nan 0.000 0.491 434 V N -1.200 118.535 119.914 -0.299 0.000 3.444 434 V HA 0.153 4.273 4.120 -0.000 0.000 0.308 434 V C 0.365 176.428 176.094 -0.051 0.000 1.371 434 V CA -0.344 61.843 62.300 -0.189 0.000 1.141 434 V CB 0.151 31.910 31.823 -0.107 0.000 1.037 434 V HN -0.173 nan 8.190 nan 0.000 0.433 435 D N 2.876 123.271 120.400 -0.008 0.000 2.344 435 D HA 0.139 4.779 4.640 -0.000 0.000 0.253 435 D C 1.111 177.473 176.300 0.104 0.000 1.255 435 D CA 0.773 54.791 54.000 0.030 0.000 0.894 435 D CB 1.289 42.101 40.800 0.020 0.000 1.067 435 D HN 0.591 nan 8.370 nan 0.000 0.492 436 T N 0.825 115.439 114.554 0.100 0.000 3.258 436 T HA 0.098 4.448 4.350 -0.000 0.000 0.263 436 T C 1.476 176.291 174.700 0.190 0.000 0.983 436 T CA -0.633 61.605 62.100 0.230 0.000 0.907 436 T CB -0.236 68.692 68.868 0.099 0.000 1.096 436 T HN 0.487 nan 8.240 nan 0.000 0.556 437 R N 0.091 120.566 120.500 -0.041 0.000 2.241 437 R HA -0.064 4.276 4.340 -0.000 0.000 0.224 437 R C 0.573 176.563 176.300 -0.517 0.000 1.101 437 R CA 1.021 56.968 56.100 -0.255 0.000 0.995 437 R CB -0.837 29.222 30.300 -0.401 0.000 0.870 437 R HN 0.515 nan 8.270 nan 0.000 0.463 438 Y N -0.079 120.051 120.300 -0.283 0.000 2.532 438 Y HA 0.305 4.855 4.550 -0.000 0.000 0.283 438 Y C -0.288 174.725 175.900 -1.478 0.000 1.181 438 Y CA -0.843 56.608 58.100 -1.083 0.000 1.256 438 Y CB 0.325 38.384 38.460 -0.668 0.000 1.112 438 Y HN -0.104 nan 8.280 nan 0.000 0.521 439 F N -0.291 119.410 119.950 -0.416 0.000 2.522 439 F HA 0.323 4.850 4.527 -0.000 0.000 0.324 439 F C 0.024 175.872 175.800 0.081 0.000 1.077 439 F CA -1.731 56.200 58.000 -0.114 0.000 0.944 439 F CB 0.839 39.866 39.000 0.045 0.000 1.175 439 F HN -0.174 nan 8.300 nan 0.000 0.468 440 D N 1.796 122.477 120.400 0.468 0.000 2.425 440 D HA 0.016 4.656 4.640 -0.000 0.000 0.247 440 D C 0.709 177.197 176.300 0.314 0.000 1.147 440 D CA 0.357 54.616 54.000 0.432 0.000 0.879 440 D CB 0.757 41.821 40.800 0.439 0.000 1.179 440 D HN 0.458 nan 8.370 nan 0.000 0.456 441 D N 1.552 122.069 120.400 0.194 0.000 2.190 441 D HA -0.201 4.439 4.640 -0.000 0.000 0.200 441 D C 1.664 177.994 176.300 0.050 0.000 0.992 441 D CA 0.860 54.930 54.000 0.116 0.000 0.854 441 D CB 0.044 40.889 40.800 0.075 0.000 0.936 441 D HN 0.657 nan 8.370 nan 0.000 0.462 442 E N -0.600 119.578 120.200 -0.037 0.000 2.108 442 E HA -0.250 4.100 4.350 -0.000 0.000 0.203 442 E C 1.639 178.068 176.600 -0.284 0.000 1.022 442 E CA 1.323 57.580 56.400 -0.237 0.000 0.823 442 E CB -0.151 29.275 29.700 -0.457 0.000 0.744 442 E HN 0.347 nan 8.360 nan 0.000 0.456 443 F N 0.008 120.021 119.950 0.104 0.000 2.188 443 F HA -0.028 4.499 4.527 -0.000 0.000 0.289 443 F C 2.956 178.796 175.800 0.067 0.000 1.082 443 F CA 1.139 59.193 58.000 0.090 0.000 1.282 443 F CB -0.795 38.276 39.000 0.117 0.000 1.060 443 F HN 0.090 nan 8.300 nan 0.000 0.493 444 T N -1.297 113.418 114.554 0.269 0.000 2.881 444 T HA -0.115 4.235 4.350 -0.000 0.000 0.270 444 T C 1.939 176.698 174.700 0.100 0.000 1.068 444 T CA 0.986 63.178 62.100 0.153 0.000 1.131 444 T CB -0.631 68.320 68.868 0.139 0.000 0.871 444 T HN 0.213 nan 8.240 nan 0.000 0.479 445 A N 1.147 124.019 122.820 0.087 0.000 2.014 445 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 445 A C 1.469 179.084 177.584 0.052 0.000 1.163 445 A CA 0.146 52.216 52.037 0.056 0.000 0.652 445 A CB -0.489 18.533 19.000 0.037 0.000 0.808 445 A HN 0.681 nan 8.150 nan 0.000 0.449 446 Q N 1.698 121.537 119.800 0.065 0.000 2.274 446 Q HA 0.249 4.589 4.340 -0.000 0.000 0.280 446 Q C 0.241 176.277 176.000 0.060 0.000 1.047 446 Q CA 0.049 55.888 55.803 0.060 0.000 0.907 446 Q CB 0.480 29.266 28.738 0.080 0.000 1.171 446 Q HN 0.603 nan 8.270 nan 0.000 0.381 447 S N 2.834 118.562 115.700 0.047 0.000 2.572 447 S HA 0.403 4.873 4.470 -0.000 0.000 0.279 447 S C 0.152 174.780 174.600 0.047 0.000 1.341 447 S CA -0.766 57.461 58.200 0.045 0.000 1.043 447 S CB 0.312 63.533 63.200 0.035 0.000 0.887 447 S HN 0.556 nan 8.310 nan 0.000 0.516 448 I N -0.210 120.390 120.570 0.050 0.000 2.418 448 I HA 0.700 4.870 4.170 -0.000 0.000 0.287 448 I C -0.552 175.582 176.117 0.028 0.000 1.008 448 I CA -0.555 60.771 61.300 0.043 0.000 1.104 448 I CB 1.629 39.668 38.000 0.064 0.000 1.264 448 I HN 0.571 nan 8.210 nan 0.000 0.438 470 F N 1.828 121.779 119.950 0.002 0.000 2.942 470 F HA 0.441 4.968 4.527 -0.000 0.000 0.324 470 F C 1.128 176.978 175.800 0.084 0.000 1.265 470 F CA -0.303 57.710 58.000 0.023 0.000 1.255 470 F CB -0.204 38.722 39.000 -0.123 0.000 1.048 470 F HN 0.158 nan 8.300 nan 0.000 0.512 471 E N 0.287 120.586 120.200 0.166 0.000 2.077 471 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 471 E C 0.539 177.243 176.600 0.173 0.000 0.989 471 E CA 1.212 57.695 56.400 0.138 0.000 0.800 471 E CB 0.088 29.834 29.700 0.076 0.000 0.746 471 E HN 0.394 nan 8.360 nan 0.000 0.452 472 D N -0.525 119.989 120.400 0.190 0.000 2.491 472 D HA 0.030 4.670 4.640 -0.000 0.000 0.228 472 D C 0.621 177.053 176.300 0.219 0.000 1.183 472 D CA -0.097 54.008 54.000 0.175 0.000 0.827 472 D CB 0.109 40.985 40.800 0.127 0.000 0.989 472 D HN 0.068 nan 8.370 nan 0.000 0.494 473 F N 1.580 121.605 119.950 0.125 0.000 2.187 473 F HA -0.051 4.476 4.527 -0.000 0.000 0.295 473 F C 0.510 176.370 175.800 0.100 0.000 1.091 473 F CA 0.458 58.514 58.000 0.094 0.000 1.308 473 F CB 0.299 39.328 39.000 0.047 0.000 1.030 473 F HN -0.245 nan 8.300 nan 0.000 0.487 474 D N 0.054 120.617 120.400 0.270 0.000 2.443 474 D HA 0.079 4.719 4.640 -0.000 0.000 0.239 474 D C -1.188 175.234 176.300 0.203 0.000 1.136 474 D CA 0.964 55.097 54.000 0.221 0.000 0.879 474 D CB 0.330 41.259 40.800 0.215 0.000 1.195 474 D HN 0.259 nan 8.370 nan 0.000 0.443 475 Y N 0.982 121.301 120.300 0.032 0.000 2.480 475 Y HA 0.437 4.987 4.550 -0.000 0.000 0.329 475 Y C -1.982 173.961 175.900 0.073 0.000 1.127 475 Y CA -0.938 57.172 58.100 0.018 0.000 1.037 475 Y CB 0.917 39.351 38.460 -0.044 0.000 1.320 475 Y HN 0.228 nan 8.280 nan 0.000 0.446 476 I N 5.007 125.259 120.570 -0.531 0.000 2.499 476 I HA 0.709 4.879 4.170 -0.000 0.000 0.288 476 I C -0.157 175.422 176.117 -0.896 0.000 1.048 476 I CA -0.527 60.522 61.300 -0.419 0.000 1.062 476 I CB 1.884 39.804 38.000 -0.132 0.000 1.238 476 I HN 0.768 nan 8.210 nan 0.000 0.426 477 A N 3.318 125.656 122.820 -0.803 0.000 2.386 477 A HA 0.348 4.668 4.320 -0.000 0.000 0.248 477 A C 0.478 177.773 177.584 -0.481 0.000 1.082 477 A CA -0.215 51.399 52.037 -0.705 0.000 0.789 477 A CB 0.063 18.485 19.000 -0.963 0.000 1.025 477 A HN 0.830 nan 8.150 nan 0.000 0.490 478 D N 0.208 120.478 120.400 -0.216 0.000 2.352 478 D HA 0.071 4.711 4.640 -0.000 0.000 0.236 478 D C 0.196 176.541 176.300 0.075 0.000 1.148 478 D CA -0.188 53.777 54.000 -0.058 0.000 0.844 478 D CB -0.190 40.628 40.800 0.030 0.000 0.933 478 D HN 0.604 nan 8.370 nan 0.000 0.507 479 W N 0.000 121.292 121.300 -0.014 0.000 2.388 479 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 479 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 479 W CB 0.000 29.464 29.460 0.007 0.000 1.126 479 W HN 0.000 nan 8.180 nan 0.000 0.535