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 2r62_1_B DATA FIRST_RESID 160 DATA SEQUENCE INAEKPNVRF KDMAGNEEAK EEVVEIVDFL KYPERYANLG AKIPKGVLLV DATA SEQUENCE GPPGTGKTLL AKAVAGEAHV PFFSMGGSSF IEMFVGLGAS RVRDLFETAK DATA SEQUENCE KQAPSIIFID EIDAIGKXXX XXXXXXXNDE REQTLNQLLA EMDGFGSENA DATA SEQUENCE PVIVLAATNR PEILDPALMR PGRFDRQVLV DKPDFNGRVE ILKVHIKGVK DATA SEQUENCE LANDVNLQEV AKLTAGLAGA DLANIINEAA LLAGRNNQKE VRQQHLKEAV DATA SEQUENCE ERGIAGLEK 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 160 I HA 0.000 nan 4.170 nan 0.000 0.288 160 I C 0.000 176.183 176.117 0.109 0.000 1.063 160 I CA 0.000 61.375 61.300 0.125 0.000 1.566 160 I CB 0.000 38.048 38.000 0.081 0.000 1.214 161 N N 3.187 121.957 118.700 0.117 0.000 3.127 161 N HA 0.271 5.011 4.740 0.001 0.000 0.317 161 N C 0.509 175.971 175.510 -0.081 0.000 1.242 161 N CA 0.747 53.835 53.050 0.063 0.000 1.203 161 N CB 0.326 38.881 38.487 0.113 0.000 1.462 161 N HN 0.434 nan 8.380 nan 0.000 0.546 162 A N 1.406 124.141 122.820 -0.141 0.000 3.051 162 A HA 0.055 4.376 4.320 0.001 0.000 0.257 162 A C 0.727 178.134 177.584 -0.295 0.000 1.785 162 A CA -0.270 51.528 52.037 -0.398 0.000 1.420 162 A CB -0.293 18.614 19.000 -0.154 0.000 1.063 162 A HN 0.410 nan 8.150 nan 0.000 0.630 163 E N 0.633 120.692 120.200 -0.235 0.000 2.397 163 E HA 0.227 4.578 4.350 0.001 0.000 0.254 163 E C 0.264 176.810 176.600 -0.091 0.000 1.231 163 E CA -0.128 56.227 56.400 -0.075 0.000 0.954 163 E CB 0.531 30.277 29.700 0.077 0.000 1.024 163 E HN 0.232 nan 8.360 nan 0.000 0.481 164 K N 1.986 122.350 120.400 -0.060 0.000 3.157 164 K HA 0.190 4.511 4.320 0.001 0.000 0.173 164 K C -2.624 173.930 176.600 -0.077 0.000 1.127 164 K CA -1.757 54.501 56.287 -0.048 0.000 0.849 164 K CB 0.573 33.051 32.500 -0.038 0.000 1.038 164 K HN 0.322 nan 8.250 nan 0.000 0.603 165 P HA -0.120 nan 4.420 nan 0.000 0.260 165 P C -0.124 177.078 177.300 -0.163 0.000 1.147 165 P CA 0.407 63.379 63.100 -0.215 0.000 0.758 165 P CB 0.298 31.800 31.700 -0.330 0.000 0.744 166 N N 2.873 121.486 118.700 -0.145 0.000 2.714 166 N HA 0.208 4.949 4.740 0.001 0.000 0.298 166 N C -0.633 174.807 175.510 -0.116 0.000 1.298 166 N CA -0.355 52.626 53.050 -0.115 0.000 1.007 166 N CB -0.071 38.367 38.487 -0.083 0.000 1.318 166 N HN 0.015 nan 8.380 nan 0.000 0.516 167 V N -0.468 119.362 119.914 -0.139 0.000 3.166 167 V HA 0.690 4.811 4.120 0.001 0.000 0.317 167 V C 0.063 176.103 176.094 -0.090 0.000 1.136 167 V CA -1.072 61.157 62.300 -0.119 0.000 1.035 167 V CB 2.033 33.766 31.823 -0.149 0.000 1.110 167 V HN 0.182 nan 8.190 nan 0.000 0.450 168 R N -0.025 120.442 120.500 -0.055 0.000 2.594 168 R HA 0.253 4.594 4.340 0.001 0.000 0.265 168 R C -0.060 176.265 176.300 0.043 0.000 1.070 168 R CA -0.584 55.518 56.100 0.003 0.000 0.909 168 R CB 1.583 31.885 30.300 0.003 0.000 1.243 168 R HN 0.820 nan 8.270 nan 0.000 0.455 169 F N 2.166 122.081 119.950 -0.058 0.000 2.549 169 F HA -0.110 4.418 4.527 0.001 0.000 0.295 169 F C 0.550 176.329 175.800 -0.036 0.000 1.124 169 F CA 1.533 59.508 58.000 -0.043 0.000 1.482 169 F CB 0.212 39.190 39.000 -0.037 0.000 1.108 169 F HN 0.325 nan 8.300 nan 0.000 0.602 170 K N -0.089 120.217 120.400 -0.158 0.000 2.517 170 K HA 0.044 4.365 4.320 0.001 0.000 0.210 170 K C -0.251 176.254 176.600 -0.159 0.000 1.166 170 K CA 0.379 56.523 56.287 -0.239 0.000 1.030 170 K CB 0.411 32.848 32.500 -0.105 0.000 0.974 170 K HN 0.295 nan 8.250 nan 0.000 0.585 171 D N 1.129 121.456 120.400 -0.122 0.000 2.930 171 D HA 0.158 4.799 4.640 0.001 0.000 0.304 171 D C -0.102 176.121 176.300 -0.129 0.000 1.298 171 D CA -0.115 53.808 54.000 -0.128 0.000 0.949 171 D CB 0.217 40.950 40.800 -0.111 0.000 1.013 171 D HN -0.083 nan 8.370 nan 0.000 0.510 172 M N 0.487 120.012 119.600 -0.127 0.000 2.393 172 M HA 0.474 4.955 4.480 0.001 0.000 0.299 172 M C -0.560 175.722 176.300 -0.031 0.000 1.103 172 M CA -0.883 54.381 55.300 -0.061 0.000 0.910 172 M CB 2.741 35.292 32.600 -0.082 0.000 1.659 172 M HN 0.157 nan 8.290 nan 0.000 0.445 173 A N 2.902 125.786 122.820 0.107 0.000 2.770 173 A HA 0.499 4.820 4.320 0.001 0.000 0.292 173 A C 0.990 178.606 177.584 0.054 0.000 1.604 173 A CA 0.941 53.067 52.037 0.149 0.000 1.271 173 A CB -1.519 17.713 19.000 0.388 0.000 1.075 173 A HN 1.165 nan 8.150 nan 0.000 0.573 174 G N 2.443 111.241 108.800 -0.002 0.000 2.633 174 G HA2 -0.097 3.864 3.960 0.001 0.000 0.263 174 G HA3 -0.097 3.864 3.960 0.001 0.000 0.263 174 G C 0.166 175.047 174.900 -0.032 0.000 1.310 174 G CA 0.420 45.508 45.100 -0.020 0.000 0.914 174 G HN 2.489 nan 8.290 nan 0.000 0.569 175 N N -0.525 118.162 118.700 -0.022 0.000 2.913 175 N HA -0.140 4.601 4.740 0.001 0.000 0.291 175 N C 0.469 175.956 175.510 -0.039 0.000 1.650 175 N CA 1.763 54.802 53.050 -0.019 0.000 1.584 175 N CB -0.112 38.373 38.487 -0.003 0.000 0.920 175 N HN 0.758 nan 8.380 nan 0.000 0.548 176 E N 1.692 121.876 120.200 -0.027 0.000 2.714 176 E HA 0.048 4.399 4.350 0.001 0.000 0.219 176 E C 0.040 176.661 176.600 0.036 0.000 0.979 176 E CA -0.149 56.234 56.400 -0.028 0.000 1.092 176 E CB 0.481 30.145 29.700 -0.059 0.000 1.049 176 E HN 0.595 nan 8.360 nan 0.000 0.487 177 E N 0.935 121.156 120.200 0.035 0.000 2.290 177 E HA 0.153 4.503 4.350 0.001 0.000 0.197 177 E C 1.832 178.465 176.600 0.055 0.000 0.948 177 E CA 0.831 57.260 56.400 0.047 0.000 0.895 177 E CB -0.006 29.714 29.700 0.034 0.000 0.865 177 E HN 0.197 nan 8.360 nan 0.000 0.486 178 A N 1.555 124.404 122.820 0.048 0.000 1.851 178 A HA -0.277 4.044 4.320 0.001 0.000 0.216 178 A C 1.943 179.576 177.584 0.081 0.000 1.195 178 A CA 2.018 54.088 52.037 0.055 0.000 0.622 178 A CB -0.490 18.536 19.000 0.044 0.000 0.831 178 A HN 0.129 nan 8.150 nan 0.000 0.444 179 K N -0.749 119.711 120.400 0.099 0.000 2.000 179 K HA -0.261 4.059 4.320 0.001 0.000 0.218 179 K C 2.137 178.882 176.600 0.242 0.000 1.053 179 K CA 1.959 58.371 56.287 0.209 0.000 0.946 179 K CB -0.314 32.285 32.500 0.165 0.000 0.723 179 K HN 0.649 nan 8.250 nan 0.000 0.446 180 E N 0.521 120.848 120.200 0.212 0.000 2.187 180 E HA -0.276 4.075 4.350 0.001 0.000 0.199 180 E C 1.930 178.573 176.600 0.073 0.000 1.004 180 E CA 1.436 57.929 56.400 0.156 0.000 0.813 180 E CB 0.127 29.895 29.700 0.114 0.000 0.736 180 E HN 0.309 nan 8.360 nan 0.000 0.468 181 E N -0.514 119.725 120.200 0.064 0.000 2.021 181 E HA -0.104 4.247 4.350 0.001 0.000 0.191 181 E C 2.044 178.649 176.600 0.007 0.000 0.971 181 E CA 0.704 57.124 56.400 0.035 0.000 0.825 181 E CB -0.070 29.656 29.700 0.043 0.000 0.788 181 E HN 0.069 nan 8.360 nan 0.000 0.460 182 V N 1.328 121.259 119.914 0.029 0.000 2.613 182 V HA -0.257 3.864 4.120 0.001 0.000 0.259 182 V C 2.403 178.462 176.094 -0.057 0.000 1.099 182 V CA 1.800 64.106 62.300 0.011 0.000 1.115 182 V CB -0.315 31.541 31.823 0.055 0.000 0.686 182 V HN 0.405 nan 8.190 nan 0.000 0.481 183 V N 1.154 121.022 119.914 -0.076 0.000 2.332 183 V HA -0.315 3.805 4.120 0.001 0.000 0.248 183 V C 2.468 178.388 176.094 -0.290 0.000 1.055 183 V CA 2.771 64.952 62.300 -0.198 0.000 1.038 183 V CB -0.750 30.902 31.823 -0.284 0.000 0.651 183 V HN 0.939 nan 8.190 nan 0.000 0.450 184 E N 0.048 120.065 120.200 -0.305 0.000 2.169 184 E HA -0.307 4.044 4.350 0.001 0.000 0.202 184 E C 2.181 178.115 176.600 -1.110 0.000 1.016 184 E CA 2.456 58.536 56.400 -0.533 0.000 0.817 184 E CB -0.745 28.735 29.700 -0.367 0.000 0.736 184 E HN 0.658 nan 8.360 nan 0.000 0.462 185 I N 1.113 121.236 120.570 -0.744 0.000 2.163 185 I HA -0.292 3.879 4.170 0.001 0.000 0.243 185 I C 2.508 178.401 176.117 -0.373 0.000 1.085 185 I CA 1.149 62.106 61.300 -0.573 0.000 1.347 185 I CB -0.366 37.545 38.000 -0.149 0.000 1.044 185 I HN 0.109 nan 8.210 nan 0.000 0.408 186 V N 1.001 120.749 119.914 -0.277 0.000 2.220 186 V HA -0.397 3.724 4.120 0.001 0.000 0.250 186 V C 2.393 178.385 176.094 -0.170 0.000 1.056 186 V CA 2.533 64.725 62.300 -0.180 0.000 1.016 186 V CB -0.680 31.025 31.823 -0.197 0.000 0.639 186 V HN 0.519 nan 8.190 nan 0.000 0.446 187 D N -0.856 119.420 120.400 -0.206 0.000 2.218 187 D HA -0.167 4.474 4.640 0.001 0.000 0.204 187 D C 2.002 178.462 176.300 0.268 0.000 0.976 187 D CA 1.112 55.081 54.000 -0.052 0.000 0.853 187 D CB -0.095 40.761 40.800 0.095 0.000 0.939 187 D HN 0.388 nan 8.370 nan 0.000 0.481 188 F N 0.774 120.819 119.950 0.158 0.000 2.095 188 F HA -0.104 4.423 4.527 0.001 0.000 0.298 188 F C 2.589 178.479 175.800 0.151 0.000 1.104 188 F CA 0.461 58.573 58.000 0.186 0.000 1.232 188 F CB -1.317 37.672 39.000 -0.019 0.000 0.987 188 F HN -0.010 nan 8.300 nan 0.000 0.475 189 L N 0.152 121.504 121.223 0.216 0.000 2.083 189 L HA -0.224 4.117 4.340 0.001 0.000 0.209 189 L C 2.499 179.401 176.870 0.054 0.000 1.083 189 L CA 1.864 56.776 54.840 0.120 0.000 0.752 189 L CB -0.566 41.539 42.059 0.077 0.000 0.899 189 L HN 0.202 nan 8.230 nan 0.000 0.433 190 K N -1.563 118.790 120.400 -0.079 0.000 2.308 190 K HA -0.034 4.287 4.320 0.001 0.000 0.197 190 K C -0.076 176.488 176.600 -0.059 0.000 1.049 190 K CA 0.427 56.609 56.287 -0.175 0.000 0.991 190 K CB 0.233 32.497 32.500 -0.393 0.000 0.836 190 K HN 0.130 nan 8.250 nan 0.000 0.500 191 Y N 2.995 123.346 120.300 0.085 0.000 2.602 191 Y HA 0.438 4.989 4.550 0.001 0.000 0.373 191 Y C -2.521 173.397 175.900 0.031 0.000 0.960 191 Y CA -3.887 54.221 58.100 0.013 0.000 1.281 191 Y CB 0.108 38.530 38.460 -0.063 0.000 1.308 191 Y HN 0.087 nan 8.280 nan 0.000 0.595 192 P HA 0.068 nan 4.420 nan 0.000 0.312 192 P C 0.089 177.468 177.300 0.132 0.000 1.308 192 P CA -0.175 63.075 63.100 0.249 0.000 0.743 192 P CB 0.819 32.639 31.700 0.199 0.000 1.364 193 E N -1.211 119.063 120.200 0.123 0.000 2.237 193 E HA -0.260 4.090 4.350 0.001 0.000 0.223 193 E C 0.839 177.453 176.600 0.022 0.000 1.349 193 E CA 0.702 57.143 56.400 0.067 0.000 0.715 193 E CB -1.680 28.052 29.700 0.053 0.000 1.143 193 E HN 0.573 nan 8.360 nan 0.000 0.364 194 R N -1.365 119.122 120.500 -0.022 0.000 2.555 194 R HA 0.105 4.446 4.340 0.001 0.000 0.312 194 R C 0.663 176.831 176.300 -0.218 0.000 0.938 194 R CA 0.047 56.063 56.100 -0.140 0.000 1.112 194 R CB 0.508 30.676 30.300 -0.220 0.000 1.535 194 R HN 0.221 nan 8.270 nan 0.000 0.525 195 Y N -0.582 119.742 120.300 0.040 0.000 2.697 195 Y HA 0.344 4.895 4.550 0.001 0.000 0.268 195 Y C 2.362 178.252 175.900 -0.016 0.000 1.092 195 Y CA 0.474 58.577 58.100 0.005 0.000 1.304 195 Y CB 0.093 38.538 38.460 -0.024 0.000 1.446 195 Y HN 0.109 nan 8.280 nan 0.000 0.491 196 A N 1.480 124.398 122.820 0.163 0.000 1.986 196 A HA -0.299 4.022 4.320 0.001 0.000 0.220 196 A C 1.640 179.252 177.584 0.046 0.000 1.171 196 A CA 2.207 54.290 52.037 0.075 0.000 0.640 196 A CB -1.510 17.526 19.000 0.060 0.000 0.811 196 A HN 0.781 nan 8.150 nan 0.000 0.451 197 N N -1.024 117.701 118.700 0.042 0.000 2.513 197 N HA -0.015 4.726 4.740 0.001 0.000 0.187 197 N C 0.319 175.842 175.510 0.021 0.000 1.056 197 N CA 1.066 54.130 53.050 0.022 0.000 0.907 197 N CB -0.242 38.251 38.487 0.010 0.000 0.954 197 N HN 0.329 nan 8.380 nan 0.000 0.445 198 L N 0.288 121.532 121.223 0.035 0.000 3.154 198 L HA 0.408 4.749 4.340 0.001 0.000 0.266 198 L C 0.749 177.632 176.870 0.022 0.000 1.300 198 L CA -0.406 54.452 54.840 0.029 0.000 1.028 198 L CB 0.366 42.450 42.059 0.042 0.000 1.412 198 L HN 0.192 nan 8.230 nan 0.000 0.564 199 G N 0.668 109.476 108.800 0.013 0.000 2.142 199 G HA2 -0.112 3.849 3.960 0.001 0.000 0.255 199 G HA3 -0.112 3.849 3.960 0.001 0.000 0.255 199 G C 0.789 175.677 174.900 -0.019 0.000 0.803 199 G CA 0.854 45.952 45.100 -0.004 0.000 1.195 199 G HN 0.595 nan 8.290 nan 0.000 0.366 200 A N 1.531 124.334 122.820 -0.028 0.000 1.971 200 A HA 0.546 4.867 4.320 0.001 0.000 0.200 200 A C 1.257 178.741 177.584 -0.166 0.000 1.658 200 A CA 1.026 53.021 52.037 -0.070 0.000 0.962 200 A CB 0.042 19.028 19.000 -0.024 0.000 1.053 200 A HN 1.089 nan 8.150 nan 0.000 0.533 201 K N 1.495 121.759 120.400 -0.228 0.000 2.473 201 K HA 0.159 4.480 4.320 0.001 0.000 0.277 201 K C 0.216 176.653 176.600 -0.272 0.000 1.052 201 K CA 1.164 57.216 56.287 -0.392 0.000 1.114 201 K CB -0.294 31.963 32.500 -0.406 0.000 0.869 201 K HN 0.697 nan 8.250 nan 0.000 0.481 202 I N -1.675 118.719 120.570 -0.294 0.000 4.154 202 I HA 0.272 4.442 4.170 0.001 0.000 0.334 202 I C -2.045 173.986 176.117 -0.143 0.000 1.371 202 I CA -1.305 59.889 61.300 -0.177 0.000 1.110 202 I CB 0.492 38.417 38.000 -0.125 0.000 1.085 202 I HN 0.368 nan 8.210 nan 0.000 0.398 203 P HA 0.249 nan 4.420 nan 0.000 0.281 203 P C -0.621 176.648 177.300 -0.052 0.000 1.286 203 P CA 0.110 63.190 63.100 -0.033 0.000 0.772 203 P CB 1.574 33.353 31.700 0.131 0.000 0.862 204 K N 1.791 122.139 120.400 -0.087 0.000 2.504 204 K HA 0.260 4.581 4.320 0.001 0.000 0.203 204 K C 0.946 177.400 176.600 -0.244 0.000 1.350 204 K CA 0.002 56.212 56.287 -0.129 0.000 0.953 204 K CB 0.920 33.333 32.500 -0.146 0.000 1.243 204 K HN 0.455 nan 8.250 nan 0.000 0.534 205 G N 1.803 110.436 108.800 -0.279 0.000 2.675 205 G HA2 0.493 4.454 3.960 0.001 0.000 0.297 205 G HA3 0.493 4.454 3.960 0.001 0.000 0.297 205 G C -1.011 173.911 174.900 0.036 0.000 1.399 205 G CA -0.255 44.592 45.100 -0.422 0.000 0.981 205 G HN -0.108 nan 8.290 nan 0.000 0.519 206 V N 3.046 123.058 119.914 0.163 0.000 2.581 206 V HA 0.553 4.674 4.120 0.001 0.000 0.303 206 V C -0.099 176.184 176.094 0.316 0.000 1.041 206 V CA -0.862 61.572 62.300 0.223 0.000 0.907 206 V CB 1.980 33.902 31.823 0.164 0.000 0.994 206 V HN 0.668 nan 8.190 nan 0.000 0.442 207 L N 5.339 126.702 121.223 0.234 0.000 2.366 207 L HA 0.509 4.850 4.340 0.001 0.000 0.266 207 L C -0.588 176.352 176.870 0.117 0.000 1.010 207 L CA -0.456 54.483 54.840 0.165 0.000 0.879 207 L CB 0.787 42.901 42.059 0.092 0.000 1.228 207 L HN 0.547 nan 8.230 nan 0.000 0.439 208 L N 5.052 126.361 121.223 0.143 0.000 2.534 208 L HA 0.131 4.472 4.340 0.001 0.000 0.271 208 L C -0.139 176.783 176.870 0.087 0.000 1.178 208 L CA 0.230 55.146 54.840 0.126 0.000 0.907 208 L CB 1.051 43.215 42.059 0.175 0.000 1.164 208 L HN 0.372 nan 8.230 nan 0.000 0.482 209 V N 4.127 124.079 119.914 0.063 0.000 2.483 209 V HA 0.950 5.071 4.120 0.001 0.000 0.297 209 V C 0.036 176.151 176.094 0.035 0.000 1.027 209 V CA 0.166 62.489 62.300 0.040 0.000 0.855 209 V CB 1.529 33.369 31.823 0.029 0.000 0.995 209 V HN 0.906 nan 8.190 nan 0.000 0.424 210 G N 6.789 115.606 108.800 0.029 0.000 2.433 210 G HA2 0.506 4.467 3.960 0.001 0.000 0.292 210 G HA3 0.506 4.467 3.960 0.001 0.000 0.292 210 G C -3.554 171.356 174.900 0.018 0.000 1.501 210 G CA -0.679 44.435 45.100 0.024 0.000 0.798 210 G HN 0.568 nan 8.290 nan 0.000 0.527 211 P HA 0.320 nan 4.420 nan 0.000 0.274 211 P C -2.596 174.708 177.300 0.006 0.000 1.237 211 P CA -1.286 61.818 63.100 0.008 0.000 0.793 211 P CB 0.288 31.991 31.700 0.006 0.000 0.977 212 P HA -0.011 nan 4.420 nan 0.000 0.261 212 P C 0.893 178.188 177.300 -0.008 0.000 1.165 212 P CA 1.364 64.464 63.100 0.001 0.000 0.759 212 P CB -0.349 31.348 31.700 -0.005 0.000 0.772 213 G N 2.706 111.500 108.800 -0.010 0.000 2.785 213 G HA2 -0.238 3.723 3.960 0.001 0.000 0.218 213 G HA3 -0.238 3.723 3.960 0.001 0.000 0.218 213 G C 0.608 175.492 174.900 -0.026 0.000 1.251 213 G CA 0.708 45.791 45.100 -0.029 0.000 1.129 213 G HN 0.490 nan 8.290 nan 0.000 0.573 214 T N 0.069 114.606 114.554 -0.029 0.000 9.737 214 T HA -0.137 4.214 4.350 0.001 0.000 0.414 214 T C 2.867 177.550 174.700 -0.029 0.000 1.480 214 T CA 3.462 65.550 62.100 -0.020 0.000 2.467 214 T CB -1.543 67.326 68.868 0.001 0.000 2.947 214 T HN 2.898 nan 8.240 nan 0.000 1.188 215 G N 1.239 110.014 108.800 -0.041 0.000 2.179 215 G HA2 -0.385 3.576 3.960 0.001 0.000 0.257 215 G HA3 -0.385 3.576 3.960 0.001 0.000 0.257 215 G C 0.715 175.584 174.900 -0.053 0.000 1.010 215 G CA 1.400 46.466 45.100 -0.057 0.000 0.736 215 G HN 0.685 nan 8.290 nan 0.000 0.513 216 K N -0.646 119.741 120.400 -0.022 0.000 1.990 216 K HA -0.228 4.093 4.320 0.001 0.000 0.225 216 K C 2.747 179.276 176.600 -0.119 0.000 1.053 216 K CA 2.494 58.773 56.287 -0.012 0.000 0.982 216 K CB -0.743 31.797 32.500 0.068 0.000 0.734 216 K HN 0.500 nan 8.250 nan 0.000 0.448 217 T N 1.294 115.758 114.554 -0.150 0.000 2.731 217 T HA -0.279 4.072 4.350 0.001 0.000 0.259 217 T C 1.737 176.163 174.700 -0.455 0.000 1.054 217 T CA 2.190 64.010 62.100 -0.466 0.000 1.158 217 T CB -0.384 68.424 68.868 -0.100 0.000 0.847 217 T HN 0.252 nan 8.240 nan 0.000 0.470 218 L N 0.844 121.919 121.223 -0.248 0.000 1.948 218 L HA 0.086 4.427 4.340 0.001 0.000 0.212 218 L C 2.476 179.207 176.870 -0.233 0.000 1.074 218 L CA 2.394 57.093 54.840 -0.235 0.000 0.753 218 L CB -1.162 40.822 42.059 -0.125 0.000 0.888 218 L HN 0.464 nan 8.230 nan 0.000 0.432 219 L N 0.338 121.480 121.223 -0.135 0.000 2.119 219 L HA -0.378 3.963 4.340 0.001 0.000 0.226 219 L C 2.437 179.266 176.870 -0.067 0.000 1.093 219 L CA 2.603 57.400 54.840 -0.072 0.000 0.806 219 L CB -1.409 40.636 42.059 -0.025 0.000 0.902 219 L HN 0.459 nan 8.230 nan 0.000 0.444 220 A N -0.524 122.230 122.820 -0.109 0.000 1.863 220 A HA -0.350 3.971 4.320 0.001 0.000 0.218 220 A C 2.253 179.868 177.584 0.051 0.000 1.233 220 A CA 2.776 54.821 52.037 0.013 0.000 0.655 220 A CB -0.842 18.081 19.000 -0.127 0.000 0.839 220 A HN 0.629 nan 8.150 nan 0.000 0.454 221 K N -0.497 119.717 120.400 -0.310 0.000 2.173 221 K HA -0.194 4.126 4.320 0.001 0.000 0.207 221 K C 2.227 178.683 176.600 -0.239 0.000 1.046 221 K CA 1.268 57.192 56.287 -0.606 0.000 0.929 221 K CB -0.442 31.524 32.500 -0.889 0.000 0.720 221 K HN 0.520 nan 8.250 nan 0.000 0.453 222 A N 1.142 123.871 122.820 -0.152 0.000 1.933 222 A HA -0.111 4.210 4.320 0.001 0.000 0.218 222 A C 2.427 180.000 177.584 -0.019 0.000 1.175 222 A CA 1.312 53.307 52.037 -0.070 0.000 0.628 222 A CB -0.537 18.451 19.000 -0.020 0.000 0.814 222 A HN 0.075 nan 8.150 nan 0.000 0.444 223 V N -0.190 119.735 119.914 0.017 0.000 2.237 223 V HA -0.242 3.879 4.120 0.001 0.000 0.245 223 V C 3.074 179.189 176.094 0.036 0.000 1.046 223 V CA 1.975 64.295 62.300 0.032 0.000 1.007 223 V CB -1.187 30.674 31.823 0.063 0.000 0.638 223 V HN 0.607 nan 8.190 nan 0.000 0.445 224 A N 0.135 123.016 122.820 0.102 0.000 2.032 224 A HA -0.124 4.196 4.320 0.001 0.000 0.221 224 A C 2.248 179.826 177.584 -0.009 0.000 1.165 224 A CA 2.030 54.141 52.037 0.123 0.000 0.645 224 A CB -1.128 18.064 19.000 0.319 0.000 0.807 224 A HN 0.566 nan 8.150 nan 0.000 0.453 225 G N -0.620 108.131 108.800 -0.083 0.000 2.616 225 G HA2 -0.172 3.789 3.960 0.001 0.000 0.215 225 G HA3 -0.172 3.789 3.960 0.001 0.000 0.215 225 G C 1.265 175.988 174.900 -0.295 0.000 1.284 225 G CA 0.971 45.955 45.100 -0.193 0.000 0.823 225 G HN 0.449 nan 8.290 nan 0.000 0.569 226 E N 0.498 120.604 120.200 -0.156 0.000 2.169 226 E HA -0.170 4.181 4.350 0.001 0.000 0.202 226 E C 2.715 179.318 176.600 0.005 0.000 1.016 226 E CA 1.577 57.919 56.400 -0.097 0.000 0.817 226 E CB -0.418 29.254 29.700 -0.045 0.000 0.736 226 E HN 0.377 nan 8.360 nan 0.000 0.462 227 A N -0.469 122.351 122.820 -0.000 0.000 1.897 227 A HA -0.079 4.242 4.320 0.001 0.000 0.215 227 A C -0.152 177.599 177.584 0.279 0.000 1.181 227 A CA 1.371 53.465 52.037 0.094 0.000 0.620 227 A CB -0.351 18.674 19.000 0.040 0.000 0.821 227 A HN 0.482 nan 8.150 nan 0.000 0.443 228 H N -2.651 116.418 119.070 -0.000 0.000 3.286 228 H HA 0.038 4.595 4.556 0.001 0.000 0.372 228 H C -0.802 174.544 175.328 0.031 0.000 1.304 228 H CA 0.223 56.277 56.048 0.011 0.000 1.285 228 H CB -2.222 27.541 29.762 0.001 0.000 1.529 228 H HN 1.009 nan 8.280 nan 0.000 0.449 229 V N -1.659 118.321 119.914 0.110 0.000 3.147 229 V HA 0.758 4.879 4.120 0.001 0.000 0.299 229 V C -2.664 173.505 176.094 0.126 0.000 1.302 229 V CA -2.280 60.095 62.300 0.124 0.000 1.015 229 V CB 2.713 34.616 31.823 0.133 0.000 1.086 229 V HN 0.140 nan 8.190 nan 0.000 0.437 230 P HA 0.330 nan 4.420 nan 0.000 0.271 230 P C -1.002 176.347 177.300 0.082 0.000 1.216 230 P CA 0.222 63.346 63.100 0.040 0.000 0.771 230 P CB 0.371 32.109 31.700 0.064 0.000 0.864 231 F N 3.086 122.888 119.950 -0.246 0.000 2.408 231 F HA 0.579 5.107 4.527 0.001 0.000 0.325 231 F C -0.195 175.316 175.800 -0.482 0.000 1.082 231 F CA 0.000 57.924 58.000 -0.128 0.000 1.032 231 F CB 0.646 39.587 39.000 -0.099 0.000 1.259 231 F HN 0.216 nan 8.300 nan 0.000 0.503 232 F N 0.482 120.031 119.950 -0.670 0.000 3.231 232 F HA 0.708 5.236 4.527 0.001 0.000 0.338 232 F C -0.094 175.530 175.800 -0.294 0.000 1.331 232 F CA -0.635 57.169 58.000 -0.326 0.000 1.035 232 F CB 0.824 39.659 39.000 -0.275 0.000 1.578 232 F HN 0.369 nan 8.300 nan 0.000 0.500 233 S N -0.117 115.639 115.700 0.093 0.000 2.712 233 S HA 0.544 5.015 4.470 0.001 0.000 0.279 233 S C -1.875 172.751 174.600 0.043 0.000 1.025 233 S CA -0.567 57.683 58.200 0.083 0.000 0.861 233 S CB 1.017 64.346 63.200 0.216 0.000 1.091 233 S HN 0.582 nan 8.310 nan 0.000 0.457 234 M N 2.873 122.472 119.600 -0.003 0.000 3.488 234 M HA 0.369 4.850 4.480 0.001 0.000 0.383 234 M C -0.043 176.247 176.300 -0.016 0.000 1.561 234 M CA 0.229 55.527 55.300 -0.003 0.000 0.689 234 M CB 0.511 33.095 32.600 -0.027 0.000 2.826 234 M HN 0.787 nan 8.290 nan 0.000 0.463 235 G N 0.263 109.077 108.800 0.023 0.000 2.368 235 G HA2 0.283 4.244 3.960 0.001 0.000 0.233 235 G HA3 0.283 4.244 3.960 0.001 0.000 0.233 235 G C 0.921 175.836 174.900 0.026 0.000 1.267 235 G CA 0.141 45.256 45.100 0.025 0.000 0.873 235 G HN 0.900 nan 8.290 nan 0.000 0.539 236 G N 0.407 109.213 108.800 0.011 0.000 2.807 236 G HA2 0.015 3.976 3.960 0.001 0.000 0.207 236 G HA3 0.015 3.976 3.960 0.001 0.000 0.207 236 G C 1.854 176.803 174.900 0.081 0.000 1.151 236 G CA 1.102 46.222 45.100 0.032 0.000 0.800 236 G HN 0.928 nan 8.290 nan 0.000 0.523 237 S N 0.480 116.221 115.700 0.069 0.000 2.348 237 S HA -0.047 4.423 4.470 0.001 0.000 0.221 237 S C 1.522 176.176 174.600 0.091 0.000 1.033 237 S CA 0.850 59.093 58.200 0.071 0.000 1.010 237 S CB -0.399 62.834 63.200 0.056 0.000 0.891 237 S HN 0.199 nan 8.310 nan 0.000 0.442 238 S N 1.118 116.877 115.700 0.098 0.000 2.573 238 S HA 0.409 4.880 4.470 0.001 0.000 0.277 238 S C 0.159 174.898 174.600 0.232 0.000 1.346 238 S CA 0.189 58.463 58.200 0.124 0.000 1.034 238 S CB 0.019 63.284 63.200 0.109 0.000 0.879 238 S HN 0.702 nan 8.310 nan 0.000 0.528 239 F N -0.431 119.538 119.950 0.031 0.000 2.571 239 F HA -0.218 4.310 4.527 0.001 0.000 0.515 239 F C 0.029 175.852 175.800 0.039 0.000 0.532 239 F CA 1.017 59.036 58.000 0.033 0.000 1.158 239 F CB -0.653 38.361 39.000 0.022 0.000 1.848 239 F HN 0.526 nan 8.300 nan 0.000 0.266 240 I N 0.893 121.551 120.570 0.146 0.000 2.931 240 I HA 0.333 4.504 4.170 0.001 0.000 0.322 240 I C 0.384 176.529 176.117 0.046 0.000 1.446 240 I CA 0.305 61.649 61.300 0.073 0.000 0.825 240 I CB 0.870 38.941 38.000 0.118 0.000 2.195 240 I HN 0.237 nan 8.210 nan 0.000 0.608 241 E N 3.045 123.263 120.200 0.031 0.000 2.534 241 E HA 0.184 4.535 4.350 0.001 0.000 0.179 241 E C -0.429 176.188 176.600 0.029 0.000 0.916 241 E CA 0.357 56.773 56.400 0.027 0.000 1.354 241 E CB 0.605 30.327 29.700 0.038 0.000 1.321 241 E HN 0.312 nan 8.360 nan 0.000 0.663 242 M N 0.348 119.965 119.600 0.030 0.000 2.090 242 M HA 0.433 4.913 4.480 0.001 0.000 0.277 242 M C -0.681 175.671 176.300 0.088 0.000 0.935 242 M CA -0.678 54.649 55.300 0.045 0.000 0.966 242 M CB 0.300 32.910 32.600 0.018 0.000 1.635 242 M HN -0.122 nan 8.290 nan 0.000 0.446 243 F N 2.225 122.133 119.950 -0.070 0.000 2.407 243 F HA 0.223 4.751 4.527 0.001 0.000 0.299 243 F C 0.227 175.980 175.800 -0.078 0.000 1.097 243 F CA 0.183 58.137 58.000 -0.077 0.000 1.422 243 F CB 0.403 39.372 39.000 -0.052 0.000 1.067 243 F HN 0.409 nan 8.300 nan 0.000 0.539 244 V N 0.115 120.013 119.914 -0.028 0.000 2.427 244 V HA 0.397 4.518 4.120 0.001 0.000 0.286 244 V C 0.990 177.029 176.094 -0.091 0.000 1.034 244 V CA -0.655 61.576 62.300 -0.115 0.000 0.893 244 V CB 0.780 32.562 31.823 -0.070 0.000 0.982 244 V HN 0.199 nan 8.190 nan 0.000 0.452 245 G N 3.366 112.096 108.800 -0.116 0.000 2.662 245 G HA2 0.120 4.081 3.960 0.001 0.000 0.285 245 G HA3 0.120 4.081 3.960 0.001 0.000 0.285 245 G C 0.477 175.350 174.900 -0.045 0.000 0.672 245 G CA 0.019 45.066 45.100 -0.089 0.000 2.098 245 G HN 0.657 nan 8.290 nan 0.000 0.538 246 L N 1.989 123.194 121.223 -0.029 0.000 2.585 246 L HA 0.313 4.654 4.340 0.001 0.000 0.226 246 L C 2.416 179.300 176.870 0.023 0.000 1.113 246 L CA 1.116 55.955 54.840 -0.003 0.000 0.876 246 L CB 0.020 42.082 42.059 0.004 0.000 1.072 246 L HN 0.367 nan 8.230 nan 0.000 0.468 247 G N -0.212 108.605 108.800 0.028 0.000 2.491 247 G HA2 -0.372 3.589 3.960 0.001 0.000 0.218 247 G HA3 -0.372 3.589 3.960 0.001 0.000 0.218 247 G C 1.675 176.636 174.900 0.102 0.000 1.180 247 G CA 0.932 46.090 45.100 0.096 0.000 0.774 247 G HN 0.525 nan 8.290 nan 0.000 0.562 248 A N 1.236 124.100 122.820 0.073 0.000 1.909 248 A HA -0.243 4.078 4.320 0.001 0.000 0.221 248 A C 2.788 180.398 177.584 0.043 0.000 1.223 248 A CA 3.659 55.728 52.037 0.053 0.000 0.658 248 A CB -1.133 17.881 19.000 0.023 0.000 0.831 248 A HN 1.002 nan 8.150 nan 0.000 0.462 249 S N -1.102 114.617 115.700 0.031 0.000 2.383 249 S HA -0.128 4.343 4.470 0.001 0.000 0.227 249 S C 1.913 176.543 174.600 0.051 0.000 1.026 249 S CA 0.993 59.209 58.200 0.026 0.000 0.981 249 S CB -0.391 62.817 63.200 0.013 0.000 0.818 249 S HN 0.507 nan 8.310 nan 0.000 0.472 250 R N 1.402 121.943 120.500 0.068 0.000 2.159 250 R HA -0.005 4.336 4.340 0.001 0.000 0.237 250 R C 2.481 178.843 176.300 0.103 0.000 1.131 250 R CA 1.434 57.581 56.100 0.079 0.000 0.982 250 R CB -1.348 29.004 30.300 0.087 0.000 0.868 250 R HN 0.685 nan 8.270 nan 0.000 0.453 251 V N -2.290 117.708 119.914 0.141 0.000 2.685 251 V HA 0.112 4.233 4.120 0.001 0.000 0.244 251 V C 2.370 178.631 176.094 0.278 0.000 1.054 251 V CA 0.731 63.181 62.300 0.251 0.000 1.076 251 V CB -0.533 31.486 31.823 0.326 0.000 0.725 251 V HN 0.031 nan 8.190 nan 0.000 0.467 252 R N 0.354 120.930 120.500 0.126 0.000 2.139 252 R HA -0.228 4.113 4.340 0.001 0.000 0.243 252 R C 2.063 178.407 176.300 0.073 0.000 1.145 252 R CA 2.338 58.472 56.100 0.056 0.000 0.976 252 R CB -0.372 29.919 30.300 -0.015 0.000 0.866 252 R HN 0.622 nan 8.270 nan 0.000 0.449 253 D N 0.016 120.458 120.400 0.070 0.000 2.149 253 D HA -0.119 4.522 4.640 0.001 0.000 0.206 253 D C 1.826 178.143 176.300 0.028 0.000 0.967 253 D CA 0.642 54.669 54.000 0.045 0.000 0.848 253 D CB -0.037 40.785 40.800 0.036 0.000 0.998 253 D HN 0.136 nan 8.370 nan 0.000 0.474 254 L N 0.216 121.454 121.223 0.025 0.000 2.187 254 L HA -0.145 4.196 4.340 0.001 0.000 0.213 254 L C 1.828 178.500 176.870 -0.329 0.000 1.100 254 L CA 1.338 56.098 54.840 -0.135 0.000 0.765 254 L CB -0.494 41.480 42.059 -0.142 0.000 0.904 254 L HN -0.062 nan 8.230 nan 0.000 0.437 255 F N -0.783 119.076 119.950 -0.152 0.000 2.416 255 F HA -0.030 4.498 4.527 0.001 0.000 0.296 255 F C 2.480 178.193 175.800 -0.144 0.000 1.099 255 F CA 1.108 59.015 58.000 -0.156 0.000 1.427 255 F CB -0.215 38.740 39.000 -0.076 0.000 1.079 255 F HN 0.174 nan 8.300 nan 0.000 0.536 256 E N -0.028 120.200 120.200 0.047 0.000 2.047 256 E HA -0.158 4.193 4.350 0.001 0.000 0.191 256 E C 1.895 178.478 176.600 -0.028 0.000 0.987 256 E CA 1.778 58.187 56.400 0.015 0.000 0.799 256 E CB -0.015 29.692 29.700 0.012 0.000 0.752 256 E HN 0.238 nan 8.360 nan 0.000 0.449 257 T N 0.505 115.018 114.554 -0.068 0.000 2.857 257 T HA -0.044 4.307 4.350 0.001 0.000 0.266 257 T C 1.837 176.488 174.700 -0.082 0.000 1.048 257 T CA 1.007 63.086 62.100 -0.035 0.000 1.139 257 T CB -0.175 68.715 68.868 0.037 0.000 0.874 257 T HN 0.283 nan 8.240 nan 0.000 0.455 258 A N 1.962 124.580 122.820 -0.337 0.000 1.930 258 A HA -0.086 4.235 4.320 0.001 0.000 0.217 258 A C 2.241 179.756 177.584 -0.116 0.000 1.175 258 A CA 1.666 53.470 52.037 -0.389 0.000 0.627 258 A CB -0.503 18.030 19.000 -0.778 0.000 0.815 258 A HN 0.455 nan 8.150 nan 0.000 0.443 259 K N 0.188 120.539 120.400 -0.080 0.000 2.148 259 K HA -0.128 4.193 4.320 0.001 0.000 0.204 259 K C 1.589 178.198 176.600 0.016 0.000 1.050 259 K CA 1.556 57.840 56.287 -0.005 0.000 0.942 259 K CB -0.198 32.316 32.500 0.024 0.000 0.724 259 K HN 0.420 nan 8.250 nan 0.000 0.446 260 K N 0.092 120.500 120.400 0.014 0.000 2.439 260 K HA -0.075 4.246 4.320 0.001 0.000 0.197 260 K C 1.084 177.716 176.600 0.054 0.000 1.041 260 K CA 0.934 57.242 56.287 0.034 0.000 0.970 260 K CB 0.225 32.747 32.500 0.036 0.000 0.773 260 K HN 0.353 nan 8.250 nan 0.000 0.479 261 Q N -0.810 119.031 119.800 0.068 0.000 2.103 261 Q HA 0.237 4.578 4.340 0.001 0.000 0.219 261 Q C -0.371 175.686 176.000 0.095 0.000 0.784 261 Q CA -0.383 55.477 55.803 0.095 0.000 1.014 261 Q CB 1.354 30.180 28.738 0.147 0.000 1.183 261 Q HN 0.106 nan 8.270 nan 0.000 0.469 262 A N 3.306 126.169 122.820 0.072 0.000 2.547 262 A HA 0.225 4.546 4.320 0.001 0.000 0.233 262 A C -1.941 175.689 177.584 0.076 0.000 1.067 262 A CA -0.624 51.455 52.037 0.070 0.000 0.763 262 A CB -0.408 18.621 19.000 0.048 0.000 1.007 262 A HN 0.018 nan 8.150 nan 0.000 0.506 263 P HA 0.298 nan 4.420 nan 0.000 0.269 263 P C -0.564 176.802 177.300 0.109 0.000 1.215 263 P CA 0.092 63.246 63.100 0.091 0.000 0.780 263 P CB 0.819 32.579 31.700 0.100 0.000 0.898 264 S N 0.124 115.891 115.700 0.112 0.000 2.586 264 S HA 0.488 4.958 4.470 0.001 0.000 0.277 264 S C -0.745 173.931 174.600 0.127 0.000 1.131 264 S CA -0.808 57.492 58.200 0.167 0.000 0.848 264 S CB 0.116 63.454 63.200 0.231 0.000 1.091 264 S HN 0.195 nan 8.310 nan 0.000 0.453 265 I N 1.096 121.772 120.570 0.177 0.000 2.677 265 I HA 0.511 4.682 4.170 0.001 0.000 0.305 265 I C -0.266 175.867 176.117 0.027 0.000 0.988 265 I CA -0.703 60.656 61.300 0.097 0.000 1.260 265 I CB 0.951 39.036 38.000 0.142 0.000 1.410 265 I HN 0.680 nan 8.210 nan 0.000 0.523 266 I N 4.988 125.491 120.570 -0.110 0.000 2.668 266 I HA 0.186 4.357 4.170 0.001 0.000 0.276 266 I C -0.711 175.301 176.117 -0.175 0.000 1.139 266 I CA -0.420 60.728 61.300 -0.254 0.000 1.133 266 I CB 0.287 37.970 38.000 -0.528 0.000 1.327 266 I HN 0.307 nan 8.210 nan 0.000 0.520 267 F N 6.972 126.670 119.950 -0.420 0.000 2.450 267 F HA 0.582 5.109 4.527 0.001 0.000 0.339 267 F C -0.312 175.414 175.800 -0.124 0.000 1.146 267 F CA -0.062 57.790 58.000 -0.247 0.000 1.267 267 F CB 0.621 39.462 39.000 -0.265 0.000 1.178 267 F HN 0.143 nan 8.300 nan 0.000 0.585 268 I N 4.241 124.063 120.570 -1.247 0.000 2.571 268 I HA 0.194 4.365 4.170 0.001 0.000 0.289 268 I C -1.321 174.032 176.117 -1.273 0.000 1.115 268 I CA -0.828 59.893 61.300 -0.966 0.000 1.045 268 I CB 2.094 39.860 38.000 -0.391 0.000 1.238 268 I HN 0.516 nan 8.210 nan 0.000 0.424 269 D N 4.633 124.587 120.400 -0.743 0.000 2.253 269 D HA 0.347 4.988 4.640 0.001 0.000 0.249 269 D C -0.546 175.647 176.300 -0.178 0.000 1.049 269 D CA -0.192 53.634 54.000 -0.291 0.000 0.929 269 D CB 0.629 41.433 40.800 0.007 0.000 1.176 269 D HN 0.429 nan 8.370 nan 0.000 0.437 270 E N 0.640 120.775 120.200 -0.109 0.000 2.183 270 E HA -0.201 4.150 4.350 0.001 0.000 0.196 270 E C 0.419 176.923 176.600 -0.159 0.000 1.364 270 E CA -0.008 56.332 56.400 -0.100 0.000 0.700 270 E CB -0.798 28.871 29.700 -0.052 0.000 1.106 270 E HN 0.461 nan 8.360 nan 0.000 0.347 271 I N 0.459 120.907 120.570 -0.205 0.000 3.083 271 I HA -0.173 3.998 4.170 0.001 0.000 0.273 271 I C 1.646 177.617 176.117 -0.242 0.000 1.297 271 I CA 0.872 62.019 61.300 -0.255 0.000 1.452 271 I CB -0.433 37.370 38.000 -0.329 0.000 1.078 271 I HN 0.344 nan 8.210 nan 0.000 0.484 272 D N 1.871 122.164 120.400 -0.179 0.000 2.133 272 D HA -0.186 4.455 4.640 0.001 0.000 0.195 272 D C 2.202 178.407 176.300 -0.158 0.000 0.997 272 D CA 1.684 55.600 54.000 -0.138 0.000 0.840 272 D CB 0.188 40.937 40.800 -0.085 0.000 0.947 272 D HN 0.354 nan 8.370 nan 0.000 0.452 273 A N 0.358 123.067 122.820 -0.184 0.000 2.070 273 A HA -0.088 4.233 4.320 0.001 0.000 0.220 273 A C 2.147 179.383 177.584 -0.581 0.000 1.159 273 A CA 0.748 52.656 52.037 -0.215 0.000 0.656 273 A CB -0.380 18.551 19.000 -0.116 0.000 0.800 273 A HN 0.266 nan 8.150 nan 0.000 0.453 274 I N -1.711 118.490 120.570 -0.615 0.000 4.057 274 I HA 0.116 4.287 4.170 0.001 0.000 0.334 274 I C 1.932 177.849 176.117 -0.334 0.000 1.308 274 I CA 0.577 61.430 61.300 -0.745 0.000 1.125 274 I CB 0.305 37.914 38.000 -0.652 0.000 1.034 274 I HN 0.293 nan 8.210 nan 0.000 0.401 275 G N 1.631 110.289 108.800 -0.238 0.000 3.088 275 G HA2 0.035 3.996 3.960 0.001 0.000 0.217 275 G HA3 0.035 3.996 3.960 0.001 0.000 0.217 275 G C 0.623 175.475 174.900 -0.081 0.000 1.159 275 G CA -0.066 44.953 45.100 -0.135 0.000 0.760 275 G HN 0.281 nan 8.290 nan 0.000 0.550 288 D N 1.633 122.013 120.400 -0.034 0.000 2.376 288 D HA -0.048 4.593 4.640 0.001 0.000 0.278 288 D C -0.404 175.871 176.300 -0.042 0.000 1.384 288 D CA 1.079 55.064 54.000 -0.026 0.000 1.033 288 D CB 0.184 40.976 40.800 -0.014 0.000 1.102 288 D HN 0.270 nan 8.370 nan 0.000 0.530 289 E N 2.812 122.990 120.200 -0.037 0.000 2.243 289 E HA 0.330 4.681 4.350 0.001 0.000 0.260 289 E C 0.783 177.373 176.600 -0.015 0.000 0.985 289 E CA -0.713 55.655 56.400 -0.054 0.000 0.858 289 E CB 1.493 31.158 29.700 -0.058 0.000 1.210 289 E HN 0.525 nan 8.360 nan 0.000 0.411 290 R N 0.207 120.688 120.500 -0.031 0.000 3.415 290 R HA -0.198 4.143 4.340 0.001 0.000 0.433 290 R C -1.252 175.135 176.300 0.145 0.000 0.524 290 R CA 1.918 58.037 56.100 0.032 0.000 1.484 290 R CB -1.194 29.149 30.300 0.071 0.000 2.053 290 R HN 0.558 nan 8.270 nan 0.000 0.346 291 E N -0.252 120.021 120.200 0.122 0.000 2.908 291 E HA 0.286 4.637 4.350 0.001 0.000 0.291 291 E C -0.485 176.217 176.600 0.170 0.000 1.154 291 E CA -0.554 56.008 56.400 0.270 0.000 0.784 291 E CB 1.418 31.235 29.700 0.195 0.000 1.500 291 E HN 0.346 nan 8.360 nan 0.000 0.382 292 Q N 0.014 119.911 119.800 0.161 0.000 2.378 292 Q HA 0.168 4.509 4.340 0.001 0.000 0.229 292 Q C 1.138 177.233 176.000 0.158 0.000 0.882 292 Q CA 0.873 56.729 55.803 0.088 0.000 0.936 292 Q CB 0.748 29.474 28.738 -0.020 0.000 1.092 292 Q HN 0.460 nan 8.270 nan 0.000 0.535 293 T N 0.601 115.356 114.554 0.336 0.000 2.852 293 T HA 0.053 4.403 4.350 0.001 0.000 0.256 293 T C 0.589 175.387 174.700 0.163 0.000 1.038 293 T CA 0.048 62.310 62.100 0.270 0.000 1.141 293 T CB -0.119 68.975 68.868 0.377 0.000 0.869 293 T HN 0.068 nan 8.240 nan 0.000 0.439 294 L N 2.064 123.390 121.223 0.171 0.000 2.483 294 L HA 0.110 4.450 4.340 0.001 0.000 0.277 294 L C 0.004 176.930 176.870 0.093 0.000 1.248 294 L CA 0.454 55.345 54.840 0.086 0.000 0.825 294 L CB -0.277 41.825 42.059 0.072 0.000 1.096 294 L HN 0.418 nan 8.230 nan 0.000 0.512 295 N N 0.193 118.927 118.700 0.057 0.000 2.747 295 N HA -0.241 4.499 4.740 0.001 0.000 0.249 295 N C -0.024 175.514 175.510 0.047 0.000 1.107 295 N CA 1.210 54.288 53.050 0.047 0.000 0.707 295 N CB -1.261 37.255 38.487 0.049 0.000 1.054 295 N HN 0.743 nan 8.380 nan 0.000 0.555 296 Q N -1.437 118.387 119.800 0.040 0.000 1.562 296 Q HA 0.311 4.652 4.340 0.001 0.000 0.144 296 Q C 0.967 176.953 176.000 -0.024 0.000 0.455 296 Q CA 0.112 55.933 55.803 0.031 0.000 0.775 296 Q CB -0.897 27.863 28.738 0.037 0.000 0.814 296 Q HN 0.056 nan 8.270 nan 0.000 0.180 297 L N 1.794 122.992 121.223 -0.042 0.000 2.195 297 L HA -0.292 4.049 4.340 0.001 0.000 0.225 297 L C 1.688 178.461 176.870 -0.161 0.000 1.096 297 L CA 2.372 57.140 54.840 -0.120 0.000 0.814 297 L CB -0.797 41.290 42.059 0.047 0.000 0.901 297 L HN 0.565 nan 8.230 nan 0.000 0.446 298 L N -0.877 120.313 121.223 -0.056 0.000 1.933 298 L HA -0.278 4.063 4.340 0.001 0.000 0.220 298 L C 2.684 179.477 176.870 -0.128 0.000 1.078 298 L CA 1.998 56.804 54.840 -0.057 0.000 0.773 298 L CB -0.995 41.051 42.059 -0.021 0.000 0.890 298 L HN 0.420 nan 8.230 nan 0.000 0.434 299 A N -0.814 121.944 122.820 -0.103 0.000 1.940 299 A HA -0.213 4.107 4.320 0.001 0.000 0.219 299 A C 2.119 179.560 177.584 -0.239 0.000 1.176 299 A CA 1.670 53.582 52.037 -0.208 0.000 0.631 299 A CB -0.511 18.415 19.000 -0.122 0.000 0.814 299 A HN 0.495 nan 8.150 nan 0.000 0.446 300 E N -0.305 119.874 120.200 -0.034 0.000 2.160 300 E HA -0.166 4.185 4.350 0.001 0.000 0.195 300 E C 1.703 178.126 176.600 -0.293 0.000 0.991 300 E CA 1.091 57.442 56.400 -0.082 0.000 0.810 300 E CB -0.386 28.995 29.700 -0.531 0.000 0.742 300 E HN 0.718 nan 8.360 nan 0.000 0.466 301 M N 0.841 120.235 119.600 -0.344 0.000 2.628 301 M HA -0.057 4.424 4.480 0.001 0.000 0.232 301 M C 0.072 176.265 176.300 -0.179 0.000 1.128 301 M CA 0.475 55.636 55.300 -0.232 0.000 1.040 301 M CB 0.147 32.618 32.600 -0.216 0.000 1.608 301 M HN -0.151 nan 8.290 nan 0.000 0.507 302 D N 0.209 120.479 120.400 -0.216 0.000 2.349 302 D HA 0.168 4.809 4.640 0.001 0.000 0.214 302 D C 0.751 176.942 176.300 -0.182 0.000 1.063 302 D CA 0.338 54.206 54.000 -0.220 0.000 0.847 302 D CB 0.205 40.823 40.800 -0.304 0.000 0.933 302 D HN 0.361 nan 8.370 nan 0.000 0.513 303 G N 0.993 109.720 108.800 -0.122 0.000 2.587 303 G HA2 -0.319 3.642 3.960 0.001 0.000 0.274 303 G HA3 -0.319 3.642 3.960 0.001 0.000 0.274 303 G C 0.468 175.345 174.900 -0.038 0.000 1.046 303 G CA -0.395 44.679 45.100 -0.043 0.000 1.308 303 G HN 0.264 nan 8.290 nan 0.000 0.529 304 F N 0.712 120.626 119.950 -0.060 0.000 2.202 304 F HA 0.174 4.702 4.527 0.001 0.000 0.301 304 F C 1.978 177.757 175.800 -0.035 0.000 1.082 304 F CA 2.400 60.367 58.000 -0.054 0.000 1.313 304 F CB 0.372 39.335 39.000 -0.061 0.000 1.024 304 F HN 0.774 nan 8.300 nan 0.000 0.495 305 G N -3.429 105.470 108.800 0.164 0.000 2.646 305 G HA2 0.379 4.340 3.960 0.001 0.000 0.291 305 G HA3 0.379 4.340 3.960 0.001 0.000 0.291 305 G C 0.201 175.135 174.900 0.057 0.000 1.445 305 G CA 0.013 45.169 45.100 0.093 0.000 0.814 305 G HN -0.144 nan 8.290 nan 0.000 0.495 306 S N -0.724 114.999 115.700 0.038 0.000 2.749 306 S HA -0.273 4.198 4.470 0.001 0.000 0.265 306 S C 1.357 175.970 174.600 0.021 0.000 1.307 306 S CA 2.264 60.481 58.200 0.027 0.000 1.452 306 S CB -1.087 62.132 63.200 0.031 0.000 1.834 306 S HN 1.283 nan 8.310 nan 0.000 0.691 307 E N 0.450 120.660 120.200 0.017 0.000 2.346 307 E HA -0.319 4.032 4.350 0.001 0.000 0.236 307 E C 0.835 177.440 176.600 0.008 0.000 1.404 307 E CA 1.067 57.470 56.400 0.004 0.000 0.707 307 E CB -1.089 28.604 29.700 -0.012 0.000 1.191 307 E HN 0.676 nan 8.360 nan 0.000 0.382 308 N N 0.553 119.264 118.700 0.018 0.000 2.400 308 N HA 0.127 4.868 4.740 0.001 0.000 0.228 308 N C 0.702 176.230 175.510 0.031 0.000 1.023 308 N CA 0.576 53.639 53.050 0.023 0.000 1.150 308 N CB -0.429 38.074 38.487 0.026 0.000 1.452 308 N HN 0.171 nan 8.380 nan 0.000 0.605 309 A N 3.203 126.045 122.820 0.036 0.000 2.567 309 A HA 0.217 4.537 4.320 0.001 0.000 0.240 309 A C -2.184 175.426 177.584 0.044 0.000 1.053 309 A CA -0.428 51.636 52.037 0.045 0.000 0.755 309 A CB -0.668 18.358 19.000 0.045 0.000 0.978 309 A HN 0.196 nan 8.150 nan 0.000 0.507 310 P HA 0.376 nan 4.420 nan 0.000 0.279 310 P C -0.414 176.917 177.300 0.052 0.000 1.239 310 P CA -0.137 62.996 63.100 0.055 0.000 0.789 310 P CB 1.124 32.875 31.700 0.085 0.000 0.933 311 V N 0.694 120.631 119.914 0.039 0.000 2.570 311 V HA 0.263 4.384 4.120 0.001 0.000 0.271 311 V C 0.102 176.208 176.094 0.019 0.000 1.005 311 V CA -0.796 61.518 62.300 0.022 0.000 1.111 311 V CB -0.275 31.539 31.823 -0.015 0.000 1.259 311 V HN 0.323 nan 8.190 nan 0.000 0.571 312 I N 2.345 122.946 120.570 0.052 0.000 2.989 312 I HA 0.015 4.186 4.170 0.001 0.000 0.311 312 I C 0.684 176.818 176.117 0.030 0.000 1.221 312 I CA 0.985 62.319 61.300 0.055 0.000 1.449 312 I CB 0.800 38.865 38.000 0.109 0.000 1.325 312 I HN 0.566 nan 8.210 nan 0.000 0.557 313 V N 7.271 127.190 119.914 0.007 0.000 2.630 313 V HA 0.650 4.771 4.120 0.001 0.000 0.305 313 V C -0.484 175.689 176.094 0.133 0.000 1.046 313 V CA -0.790 61.521 62.300 0.019 0.000 0.934 313 V CB 2.086 33.904 31.823 -0.008 0.000 1.003 313 V HN 0.575 nan 8.190 nan 0.000 0.451 314 L N 5.406 126.748 121.223 0.199 0.000 2.349 314 L HA 0.885 5.226 4.340 0.001 0.000 0.278 314 L C 0.254 177.297 176.870 0.288 0.000 0.996 314 L CA -0.428 54.602 54.840 0.316 0.000 0.825 314 L CB 1.598 43.892 42.059 0.392 0.000 1.243 314 L HN 0.995 nan 8.230 nan 0.000 0.412 315 A N 2.813 125.788 122.820 0.258 0.000 2.313 315 A HA 1.004 5.324 4.320 0.001 0.000 0.323 315 A C -0.783 176.852 177.584 0.085 0.000 1.133 315 A CA -0.385 51.653 52.037 0.002 0.000 0.847 315 A CB 1.793 20.688 19.000 -0.175 0.000 1.308 315 A HN 0.751 nan 8.150 nan 0.000 0.475 316 A N -0.138 122.681 122.820 -0.002 0.000 2.515 316 A HA 0.892 5.213 4.320 0.001 0.000 0.298 316 A C -0.474 177.108 177.584 -0.003 0.000 1.059 316 A CA 0.075 52.167 52.037 0.091 0.000 0.698 316 A CB 1.396 20.564 19.000 0.280 0.000 1.289 316 A HN 2.009 nan 8.150 nan 0.000 0.404 317 T N -0.997 113.560 114.554 0.005 0.000 2.932 317 T HA 0.435 4.786 4.350 0.001 0.000 0.318 317 T C -0.217 174.481 174.700 -0.003 0.000 1.265 317 T CA -0.847 61.239 62.100 -0.024 0.000 1.036 317 T CB 1.424 70.255 68.868 -0.062 0.000 1.209 317 T HN 0.414 nan 8.240 nan 0.000 0.484 318 N N 0.994 119.690 118.700 -0.007 0.000 2.409 318 N HA 0.015 4.756 4.740 0.001 0.000 0.174 318 N C 0.897 176.402 175.510 -0.008 0.000 1.037 318 N CA 0.383 53.432 53.050 -0.002 0.000 0.898 318 N CB 0.306 38.792 38.487 -0.001 0.000 1.010 318 N HN 0.718 nan 8.380 nan 0.000 0.445 319 R N 0.737 121.225 120.500 -0.019 0.000 2.997 319 R HA 0.339 4.680 4.340 0.001 0.000 0.358 319 R C -2.008 174.274 176.300 -0.031 0.000 1.191 319 R CA -1.032 55.055 56.100 -0.021 0.000 1.113 319 R CB 0.325 30.612 30.300 -0.021 0.000 1.433 319 R HN -0.039 nan 8.270 nan 0.000 0.584 320 P HA -0.301 nan 4.420 nan 0.000 0.216 320 P C 0.711 177.993 177.300 -0.029 0.000 1.153 320 P CA 1.713 64.790 63.100 -0.038 0.000 0.858 320 P CB 0.198 31.884 31.700 -0.023 0.000 0.789 321 E N 1.181 121.371 120.200 -0.017 0.000 2.240 321 E HA -0.254 4.097 4.350 0.001 0.000 0.236 321 E C 1.245 177.836 176.600 -0.016 0.000 1.085 321 E CA 2.095 58.488 56.400 -0.012 0.000 0.979 321 E CB -1.688 28.007 29.700 -0.008 0.000 0.845 321 E HN 0.351 nan 8.360 nan 0.000 0.483 322 I N -0.337 120.221 120.570 -0.021 0.000 3.832 322 I HA 0.313 4.484 4.170 0.001 0.000 0.324 322 I C -0.049 176.050 176.117 -0.031 0.000 1.447 322 I CA -0.414 60.873 61.300 -0.020 0.000 1.242 322 I CB -0.056 37.934 38.000 -0.016 0.000 1.212 322 I HN 0.019 nan 8.210 nan 0.000 0.415 323 L N 0.935 122.136 121.223 -0.037 0.000 2.379 323 L HA 0.478 4.819 4.340 0.001 0.000 0.269 323 L C 0.059 176.906 176.870 -0.039 0.000 1.084 323 L CA -0.159 54.649 54.840 -0.053 0.000 0.802 323 L CB 0.926 42.941 42.059 -0.072 0.000 1.175 323 L HN 0.176 nan 8.230 nan 0.000 0.448 324 D N 4.521 124.894 120.400 -0.046 0.000 2.359 324 D HA 0.134 4.775 4.640 0.001 0.000 0.250 324 D C -1.721 174.571 176.300 -0.014 0.000 1.264 324 D CA -1.873 52.112 54.000 -0.026 0.000 0.911 324 D CB 1.146 41.931 40.800 -0.025 0.000 1.056 324 D HN 0.304 nan 8.370 nan 0.000 0.499 325 P HA -0.126 nan 4.420 nan 0.000 0.229 325 P C 0.873 178.184 177.300 0.019 0.000 1.150 325 P CA 0.489 63.593 63.100 0.007 0.000 0.765 325 P CB 0.197 31.900 31.700 0.005 0.000 0.783 326 A N -0.053 122.778 122.820 0.017 0.000 2.014 326 A HA -0.065 4.256 4.320 0.001 0.000 0.218 326 A C 2.265 179.882 177.584 0.055 0.000 1.163 326 A CA 0.831 52.883 52.037 0.024 0.000 0.652 326 A CB -1.323 17.686 19.000 0.015 0.000 0.808 326 A HN 0.162 nan 8.150 nan 0.000 0.449 327 L N -0.843 120.423 121.223 0.072 0.000 2.141 327 L HA -0.109 4.231 4.340 0.001 0.000 0.209 327 L C 2.291 179.290 176.870 0.215 0.000 1.094 327 L CA 1.138 56.079 54.840 0.169 0.000 0.763 327 L CB -0.381 41.700 42.059 0.037 0.000 0.908 327 L HN 0.445 nan 8.230 nan 0.000 0.437 328 M N -1.130 118.534 119.600 0.108 0.000 2.428 328 M HA 0.109 4.590 4.480 0.001 0.000 0.239 328 M C 0.485 176.825 176.300 0.068 0.000 1.121 328 M CA -0.069 55.290 55.300 0.099 0.000 1.019 328 M CB -0.125 32.506 32.600 0.053 0.000 1.485 328 M HN -0.062 nan 8.290 nan 0.000 0.484 329 R N 2.889 123.422 120.500 0.055 0.000 2.370 329 R HA 0.215 4.556 4.340 0.001 0.000 0.309 329 R C -2.437 173.873 176.300 0.016 0.000 1.059 329 R CA -1.456 54.659 56.100 0.025 0.000 0.981 329 R CB 0.004 30.311 30.300 0.013 0.000 0.972 329 R HN -0.098 nan 8.270 nan 0.000 0.437 330 P HA -0.038 nan 4.420 nan 0.000 0.261 330 P C 0.300 177.581 177.300 -0.031 0.000 1.165 330 P CA 1.467 64.561 63.100 -0.010 0.000 0.759 330 P CB 0.633 32.325 31.700 -0.013 0.000 0.772 331 G N 1.687 110.458 108.800 -0.048 0.000 2.253 331 G HA2 -0.144 3.817 3.960 0.001 0.000 0.209 331 G HA3 -0.144 3.817 3.960 0.001 0.000 0.209 331 G C -0.184 174.654 174.900 -0.103 0.000 0.997 331 G CA -0.220 44.835 45.100 -0.074 0.000 0.640 331 G HN 0.797 nan 8.290 nan 0.000 0.496 332 R N -1.054 119.390 120.500 -0.094 0.000 2.594 332 R HA 0.513 4.854 4.340 0.001 0.000 0.265 332 R C -0.139 176.112 176.300 -0.083 0.000 1.070 332 R CA -0.842 55.146 56.100 -0.187 0.000 0.909 332 R CB -0.291 29.901 30.300 -0.181 0.000 1.243 332 R HN 0.742 nan 8.270 nan 0.000 0.455 333 F N 2.430 122.388 119.950 0.012 0.000 2.635 333 F HA -0.284 4.244 4.527 0.001 0.000 0.228 333 F C 0.622 176.429 175.800 0.011 0.000 1.029 333 F CA 1.232 59.242 58.000 0.015 0.000 0.907 333 F CB -0.741 38.264 39.000 0.008 0.000 0.893 333 F HN 0.707 nan 8.300 nan 0.000 0.845 334 D N 0.616 121.094 120.400 0.129 0.000 2.735 334 D HA 0.054 4.694 4.640 0.001 0.000 0.267 334 D C 0.834 177.186 176.300 0.086 0.000 1.081 334 D CA 0.063 54.111 54.000 0.080 0.000 0.980 334 D CB -0.005 40.812 40.800 0.028 0.000 1.129 334 D HN 0.376 nan 8.370 nan 0.000 0.459 335 R N 1.027 121.581 120.500 0.090 0.000 2.539 335 R HA 0.281 4.622 4.340 0.001 0.000 0.275 335 R C 0.419 176.781 176.300 0.103 0.000 1.077 335 R CA -0.166 55.986 56.100 0.087 0.000 1.097 335 R CB 0.472 30.827 30.300 0.090 0.000 1.018 335 R HN 0.252 nan 8.270 nan 0.000 0.483 336 Q N 1.207 121.056 119.800 0.081 0.000 3.064 336 Q HA 0.198 4.539 4.340 0.001 0.000 0.258 336 Q C -1.167 174.872 176.000 0.065 0.000 0.972 336 Q CA -0.580 55.270 55.803 0.078 0.000 0.761 336 Q CB 1.099 29.874 28.738 0.063 0.000 1.281 336 Q HN 0.402 nan 8.270 nan 0.000 0.455 337 V N 2.693 122.651 119.914 0.074 0.000 2.584 337 V HA -0.082 4.039 4.120 0.001 0.000 0.303 337 V C 0.536 176.664 176.094 0.057 0.000 1.035 337 V CA 0.193 62.532 62.300 0.065 0.000 1.172 337 V CB 0.269 32.136 31.823 0.074 0.000 0.896 337 V HN 0.708 nan 8.190 nan 0.000 0.486 338 L N 7.575 128.826 121.223 0.046 0.000 2.307 338 L HA 0.722 5.063 4.340 0.001 0.000 0.282 338 L C -0.357 176.535 176.870 0.037 0.000 1.051 338 L CA -0.287 54.576 54.840 0.038 0.000 0.804 338 L CB 1.760 43.837 42.059 0.031 0.000 1.197 338 L HN 0.646 nan 8.230 nan 0.000 0.431 339 V N 2.113 122.047 119.914 0.033 0.000 2.488 339 V HA 0.483 4.604 4.120 0.001 0.000 0.293 339 V C -0.700 175.407 176.094 0.021 0.000 1.027 339 V CA -0.663 61.653 62.300 0.028 0.000 0.862 339 V CB 1.515 33.355 31.823 0.030 0.000 1.008 339 V HN 0.809 nan 8.190 nan 0.000 0.428 340 D N 2.764 123.175 120.400 0.017 0.000 2.963 340 D HA 0.377 5.018 4.640 0.001 0.000 0.361 340 D C -0.258 176.049 176.300 0.012 0.000 1.317 340 D CA -0.386 53.623 54.000 0.014 0.000 0.832 340 D CB 0.850 41.659 40.800 0.015 0.000 1.135 340 D HN 0.462 nan 8.370 nan 0.000 0.476 341 K N 0.858 121.264 120.400 0.010 0.000 2.444 341 K HA 0.573 4.894 4.320 0.001 0.000 0.252 341 K C -2.655 173.946 176.600 0.001 0.000 0.993 341 K CA -1.537 54.755 56.287 0.008 0.000 0.847 341 K CB 2.402 34.907 32.500 0.009 0.000 1.340 341 K HN 0.049 nan 8.250 nan 0.000 0.446 342 P HA 0.377 nan 4.420 nan 0.000 0.332 342 P C -1.042 176.249 177.300 -0.015 0.000 1.298 342 P CA -0.256 62.836 63.100 -0.014 0.000 0.755 342 P CB 0.406 32.102 31.700 -0.007 0.000 1.465 343 D N -3.472 116.900 120.400 -0.046 0.000 3.453 343 D HA 0.167 4.808 4.640 0.001 0.000 0.312 343 D C 0.122 176.292 176.300 -0.216 0.000 1.349 343 D CA -0.599 53.359 54.000 -0.070 0.000 0.739 343 D CB -1.258 39.450 40.800 -0.153 0.000 1.312 343 D HN 0.268 nan 8.370 nan 0.000 0.628 344 F N -0.214 119.721 119.950 -0.025 0.000 3.033 344 F HA -0.437 4.091 4.527 0.001 0.000 0.313 344 F C 0.278 176.065 175.800 -0.021 0.000 0.733 344 F CA 1.916 59.901 58.000 -0.024 0.000 0.978 344 F CB -1.745 37.237 39.000 -0.031 0.000 1.392 344 F HN 0.466 nan 8.300 nan 0.000 0.350 345 N N -0.348 118.104 118.700 -0.413 0.000 2.065 345 N HA 0.071 4.812 4.740 0.001 0.000 0.266 345 N C 1.776 177.146 175.510 -0.233 0.000 1.109 345 N CA 0.580 53.390 53.050 -0.400 0.000 0.763 345 N CB -0.415 37.630 38.487 -0.737 0.000 1.660 345 N HN 0.312 nan 8.380 nan 0.000 0.603 346 G N 1.983 110.652 108.800 -0.217 0.000 2.408 346 G HA2 -0.178 3.783 3.960 0.001 0.000 0.217 346 G HA3 -0.178 3.783 3.960 0.001 0.000 0.217 346 G C 1.616 176.467 174.900 -0.082 0.000 1.150 346 G CA 0.489 45.512 45.100 -0.129 0.000 0.776 346 G HN 0.302 nan 8.290 nan 0.000 0.542 347 R N 0.057 120.518 120.500 -0.065 0.000 2.073 347 R HA -0.022 4.319 4.340 0.001 0.000 0.234 347 R C 1.871 178.155 176.300 -0.027 0.000 1.134 347 R CA 1.095 57.179 56.100 -0.027 0.000 0.952 347 R CB -0.844 29.455 30.300 -0.001 0.000 0.850 347 R HN 0.229 nan 8.270 nan 0.000 0.433 348 V N 2.092 121.988 119.914 -0.031 0.000 3.431 348 V HA -0.057 4.063 4.120 0.001 0.000 0.303 348 V C 0.763 176.835 176.094 -0.037 0.000 1.179 348 V CA 1.305 63.592 62.300 -0.022 0.000 1.284 348 V CB -1.085 30.731 31.823 -0.012 0.000 1.036 348 V HN 0.396 nan 8.190 nan 0.000 0.425 349 E N -1.364 118.807 120.200 -0.049 0.000 2.641 349 E HA 0.150 4.500 4.350 0.001 0.000 0.201 349 E C 1.416 177.972 176.600 -0.073 0.000 0.921 349 E CA -0.221 56.144 56.400 -0.058 0.000 1.551 349 E CB 0.414 30.077 29.700 -0.061 0.000 1.640 349 E HN 0.358 nan 8.360 nan 0.000 0.906 350 I N 1.468 121.997 120.570 -0.069 0.000 2.368 350 I HA -0.073 4.098 4.170 0.001 0.000 0.238 350 I C 2.292 178.331 176.117 -0.130 0.000 1.076 350 I CA 0.923 62.167 61.300 -0.094 0.000 1.397 350 I CB -0.774 37.203 38.000 -0.039 0.000 1.141 350 I HN 0.152 nan 8.210 nan 0.000 0.430 351 L N 0.154 121.358 121.223 -0.031 0.000 2.465 351 L HA 0.058 4.398 4.340 0.001 0.000 0.224 351 L C 2.081 178.948 176.870 -0.005 0.000 1.145 351 L CA 1.391 56.249 54.840 0.031 0.000 0.834 351 L CB -1.196 40.911 42.059 0.081 0.000 0.944 351 L HN 0.039 nan 8.230 nan 0.000 0.451 352 K N 1.154 121.530 120.400 -0.039 0.000 2.030 352 K HA -0.214 4.107 4.320 0.001 0.000 0.222 352 K C 1.932 178.495 176.600 -0.062 0.000 1.056 352 K CA 2.810 59.071 56.287 -0.043 0.000 0.957 352 K CB -0.736 31.731 32.500 -0.055 0.000 0.727 352 K HN 0.439 nan 8.250 nan 0.000 0.452 353 V N 0.558 120.387 119.914 -0.141 0.000 2.261 353 V HA -0.211 3.910 4.120 0.001 0.000 0.246 353 V C 2.266 178.297 176.094 -0.104 0.000 1.047 353 V CA 1.965 64.168 62.300 -0.161 0.000 1.015 353 V CB -1.158 30.511 31.823 -0.258 0.000 0.642 353 V HN 0.341 nan 8.190 nan 0.000 0.446 354 H N -0.063 119.007 119.070 -0.001 0.000 2.561 354 H HA 0.086 4.643 4.556 0.001 0.000 0.289 354 H C 1.114 176.443 175.328 0.002 0.000 1.054 354 H CA 0.861 56.909 56.048 0.000 0.000 1.210 354 H CB -0.316 29.446 29.762 0.001 0.000 1.353 354 H HN 0.417 nan 8.280 nan 0.000 0.601 355 I N 1.059 121.682 120.570 0.088 0.000 3.137 355 I HA 0.044 4.214 4.170 0.001 0.000 0.343 355 I C 0.579 176.716 176.117 0.032 0.000 1.394 355 I CA -0.194 61.140 61.300 0.057 0.000 0.952 355 I CB 0.383 38.412 38.000 0.047 0.000 1.921 355 I HN -0.227 nan 8.210 nan 0.000 0.530 356 K N 1.860 122.279 120.400 0.033 0.000 3.101 356 K HA 0.459 4.780 4.320 0.001 0.000 0.229 356 K C 0.647 177.260 176.600 0.022 0.000 1.232 356 K CA -0.142 56.156 56.287 0.019 0.000 1.210 356 K CB 0.053 32.558 32.500 0.009 0.000 1.284 356 K HN 0.432 nan 8.250 nan 0.000 0.448 357 G N -1.037 107.777 108.800 0.023 0.000 4.511 357 G HA2 -0.093 3.868 3.960 0.001 0.000 0.220 357 G HA3 -0.093 3.868 3.960 0.001 0.000 0.220 357 G C 0.444 175.356 174.900 0.019 0.000 0.733 357 G CA 0.019 45.131 45.100 0.019 0.000 0.897 357 G HN 0.190 nan 8.290 nan 0.000 0.691 358 V N -0.337 119.592 119.914 0.024 0.000 2.190 358 V HA 0.553 4.673 4.120 0.001 0.000 0.151 358 V C 1.664 177.773 176.094 0.024 0.000 0.855 358 V CA 2.018 64.332 62.300 0.024 0.000 1.290 358 V CB -0.199 31.646 31.823 0.036 0.000 0.772 358 V HN 0.044 nan 8.190 nan 0.000 0.437 359 K N -1.795 118.626 120.400 0.034 0.000 2.521 359 K HA 0.480 4.800 4.320 0.001 0.000 0.213 359 K C 0.459 177.077 176.600 0.030 0.000 1.223 359 K CA 0.293 56.599 56.287 0.031 0.000 1.013 359 K CB 0.163 32.686 32.500 0.039 0.000 1.017 359 K HN 0.538 nan 8.250 nan 0.000 0.591 360 L N -1.268 119.974 121.223 0.032 0.000 4.739 360 L HA -0.371 3.970 4.340 0.001 0.000 0.437 360 L C 1.285 178.169 176.870 0.022 0.000 1.117 360 L CA 1.310 56.165 54.840 0.025 0.000 0.970 360 L CB -2.093 39.976 42.059 0.018 0.000 1.965 360 L HN 0.225 nan 8.230 nan 0.000 0.872 361 A N -0.859 121.977 122.820 0.026 0.000 1.825 361 A HA -0.065 4.256 4.320 0.001 0.000 0.214 361 A C 1.389 178.979 177.584 0.011 0.000 1.206 361 A CA 1.510 53.559 52.037 0.019 0.000 0.609 361 A CB -0.294 18.720 19.000 0.024 0.000 0.851 361 A HN 0.537 nan 8.150 nan 0.000 0.445 362 N N 1.054 119.759 118.700 0.009 0.000 2.207 362 N HA -0.064 4.677 4.740 0.001 0.000 0.223 362 N C -0.779 174.727 175.510 -0.007 0.000 1.339 362 N CA 0.628 53.673 53.050 -0.008 0.000 0.889 362 N CB 0.102 38.573 38.487 -0.028 0.000 1.128 362 N HN 0.484 nan 8.380 nan 0.000 0.456 363 D N 0.869 121.260 120.400 -0.016 0.000 2.662 363 D HA -0.018 4.623 4.640 0.001 0.000 0.228 363 D C 0.421 176.716 176.300 -0.008 0.000 1.090 363 D CA -0.106 53.887 54.000 -0.012 0.000 1.118 363 D CB -0.791 40.000 40.800 -0.016 0.000 1.129 363 D HN 0.237 nan 8.370 nan 0.000 0.472 364 V N -0.370 119.543 119.914 -0.000 0.000 2.415 364 V HA 0.043 4.164 4.120 0.001 0.000 0.252 364 V C 0.128 176.226 176.094 0.008 0.000 1.043 364 V CA -0.521 61.783 62.300 0.007 0.000 1.149 364 V CB -1.001 30.830 31.823 0.014 0.000 1.143 364 V HN 0.185 nan 8.190 nan 0.000 0.478 365 N N 4.871 123.575 118.700 0.006 0.000 2.904 365 N HA 0.386 5.127 4.740 0.001 0.000 0.257 365 N C 0.765 176.283 175.510 0.013 0.000 1.363 365 N CA -0.698 52.356 53.050 0.008 0.000 0.856 365 N CB 0.838 39.327 38.487 0.004 0.000 1.166 365 N HN 0.485 nan 8.380 nan 0.000 0.499 366 L N 1.071 122.305 121.223 0.018 0.000 2.349 366 L HA -0.087 4.254 4.340 0.001 0.000 0.220 366 L C 1.695 178.581 176.870 0.028 0.000 1.130 366 L CA 1.143 55.998 54.840 0.024 0.000 0.791 366 L CB -1.313 40.762 42.059 0.026 0.000 0.918 366 L HN 0.597 nan 8.230 nan 0.000 0.444 367 Q N 0.068 119.884 119.800 0.028 0.000 2.268 367 Q HA -0.199 4.142 4.340 0.001 0.000 0.210 367 Q C 2.167 178.184 176.000 0.028 0.000 0.988 367 Q CA 1.327 57.151 55.803 0.035 0.000 0.883 367 Q CB -0.064 28.692 28.738 0.030 0.000 0.911 367 Q HN 0.477 nan 8.270 nan 0.000 0.430 368 E N -0.957 119.254 120.200 0.018 0.000 2.075 368 E HA -0.050 4.300 4.350 0.001 0.000 0.190 368 E C 2.139 178.747 176.600 0.013 0.000 0.969 368 E CA 1.124 57.531 56.400 0.011 0.000 0.815 368 E CB -0.261 29.441 29.700 0.004 0.000 0.776 368 E HN 0.292 nan 8.360 nan 0.000 0.457 369 V N 1.806 121.731 119.914 0.018 0.000 2.261 369 V HA -0.197 3.924 4.120 0.001 0.000 0.246 369 V C 2.548 178.658 176.094 0.026 0.000 1.047 369 V CA 1.939 64.251 62.300 0.021 0.000 1.015 369 V CB -1.509 30.329 31.823 0.025 0.000 0.642 369 V HN 0.190 nan 8.190 nan 0.000 0.446 370 A N 0.411 123.252 122.820 0.035 0.000 2.054 370 A HA -0.330 3.990 4.320 0.001 0.000 0.223 370 A C 2.367 179.983 177.584 0.053 0.000 1.169 370 A CA 2.568 54.635 52.037 0.049 0.000 0.655 370 A CB -0.623 18.414 19.000 0.062 0.000 0.812 370 A HN 0.573 nan 8.150 nan 0.000 0.462 371 K N -0.253 120.168 120.400 0.035 0.000 2.116 371 K HA 0.011 4.332 4.320 0.001 0.000 0.203 371 K C 1.764 178.369 176.600 0.009 0.000 1.052 371 K CA 1.393 57.690 56.287 0.017 0.000 0.952 371 K CB -0.280 32.221 32.500 0.001 0.000 0.729 371 K HN 0.506 nan 8.250 nan 0.000 0.446 372 L N 1.184 122.412 121.223 0.010 0.000 2.168 372 L HA 0.013 4.353 4.340 0.001 0.000 0.203 372 L C 1.188 178.064 176.870 0.010 0.000 1.078 372 L CA 0.859 55.702 54.840 0.005 0.000 0.780 372 L CB -0.586 41.476 42.059 0.005 0.000 0.939 372 L HN 0.090 nan 8.230 nan 0.000 0.451 373 T N -0.177 114.386 114.554 0.016 0.000 2.848 373 T HA 0.583 4.934 4.350 0.001 0.000 0.283 373 T C -0.116 174.598 174.700 0.024 0.000 0.919 373 T CA -0.329 61.783 62.100 0.019 0.000 1.071 373 T CB 0.408 69.290 68.868 0.023 0.000 0.912 373 T HN 0.229 nan 8.240 nan 0.000 0.570 374 A N 2.835 125.666 122.820 0.018 0.000 2.569 374 A HA 0.799 5.120 4.320 0.001 0.000 0.282 374 A C 0.718 178.310 177.584 0.013 0.000 1.165 374 A CA -0.413 51.637 52.037 0.021 0.000 0.747 374 A CB 0.284 19.294 19.000 0.017 0.000 1.215 374 A HN 2.004 nan 8.150 nan 0.000 0.431 375 G N 1.296 110.105 108.800 0.015 0.000 2.953 375 G HA2 0.081 4.042 3.960 0.001 0.000 0.203 375 G HA3 0.081 4.042 3.960 0.001 0.000 0.203 375 G C -0.858 174.049 174.900 0.011 0.000 1.094 375 G CA -0.130 44.976 45.100 0.010 0.000 1.016 375 G HN 1.156 nan 8.290 nan 0.000 0.535 376 L N -0.360 120.872 121.223 0.014 0.000 2.505 376 L HA 0.770 5.111 4.340 0.001 0.000 0.259 376 L C 0.794 177.675 176.870 0.017 0.000 0.952 376 L CA -0.846 54.002 54.840 0.014 0.000 0.840 376 L CB 1.883 43.951 42.059 0.015 0.000 1.358 376 L HN 0.616 nan 8.230 nan 0.000 0.409 377 A N 1.023 123.854 122.820 0.017 0.000 2.475 377 A HA 0.372 4.693 4.320 0.001 0.000 0.239 377 A C 1.374 178.979 177.584 0.035 0.000 1.087 377 A CA 0.611 52.661 52.037 0.022 0.000 0.779 377 A CB 0.052 19.063 19.000 0.019 0.000 1.036 377 A HN 1.026 nan 8.150 nan 0.000 0.506 378 G N -0.792 108.034 108.800 0.043 0.000 2.527 378 G HA2 0.069 4.030 3.960 0.001 0.000 0.219 378 G HA3 0.069 4.030 3.960 0.001 0.000 0.219 378 G C 1.075 176.053 174.900 0.131 0.000 1.117 378 G CA 1.582 46.725 45.100 0.072 0.000 0.759 378 G HN 1.230 nan 8.290 nan 0.000 0.556 379 A N -0.057 122.807 122.820 0.074 0.000 1.984 379 A HA 0.192 4.512 4.320 0.001 0.000 0.203 379 A C 1.910 179.487 177.584 -0.012 0.000 1.292 379 A CA 0.989 53.043 52.037 0.029 0.000 0.782 379 A CB -0.032 18.973 19.000 0.008 0.000 0.924 379 A HN 0.139 nan 8.150 nan 0.000 0.475 380 D N 0.513 120.916 120.400 0.005 0.000 2.254 380 D HA -0.174 4.467 4.640 0.001 0.000 0.201 380 D C 1.685 177.985 176.300 -0.000 0.000 0.998 380 D CA 1.340 55.339 54.000 -0.001 0.000 0.885 380 D CB -0.019 40.786 40.800 0.009 0.000 0.915 380 D HN 0.506 nan 8.370 nan 0.000 0.460 381 L N -0.335 120.900 121.223 0.019 0.000 2.253 381 L HA 0.111 4.452 4.340 0.001 0.000 0.205 381 L C 2.594 179.469 176.870 0.008 0.000 1.078 381 L CA 0.462 55.323 54.840 0.034 0.000 0.805 381 L CB -0.433 41.669 42.059 0.072 0.000 0.963 381 L HN -0.118 nan 8.230 nan 0.000 0.459 382 A N 1.758 124.539 122.820 -0.065 0.000 1.863 382 A HA -0.344 3.976 4.320 0.001 0.000 0.218 382 A C 1.967 179.394 177.584 -0.262 0.000 1.233 382 A CA 2.752 54.500 52.037 -0.481 0.000 0.655 382 A CB -1.253 17.257 19.000 -0.817 0.000 0.839 382 A HN 0.552 nan 8.150 nan 0.000 0.454 383 N N -0.298 118.296 118.700 -0.176 0.000 2.011 383 N HA -0.216 4.525 4.740 0.001 0.000 0.199 383 N C 1.700 177.176 175.510 -0.056 0.000 1.047 383 N CA 1.594 54.584 53.050 -0.099 0.000 0.863 383 N CB -0.478 37.968 38.487 -0.069 0.000 1.056 383 N HN 0.419 nan 8.380 nan 0.000 0.427 384 I N 1.726 122.277 120.570 -0.032 0.000 2.132 384 I HA -0.367 3.803 4.170 0.001 0.000 0.238 384 I C 2.386 178.504 176.117 0.002 0.000 1.012 384 I CA 1.654 62.951 61.300 -0.005 0.000 1.288 384 I CB -1.330 36.676 38.000 0.010 0.000 0.997 384 I HN 0.244 nan 8.210 nan 0.000 0.402 385 I N 0.446 121.021 120.570 0.009 0.000 2.053 385 I HA -0.405 3.766 4.170 0.001 0.000 0.236 385 I C 2.395 178.512 176.117 0.000 0.000 1.038 385 I CA 2.603 63.917 61.300 0.023 0.000 1.304 385 I CB -0.541 37.488 38.000 0.049 0.000 1.023 385 I HN 0.380 nan 8.210 nan 0.000 0.395 386 N N 0.184 118.866 118.700 -0.030 0.000 2.270 386 N HA -0.183 4.558 4.740 0.001 0.000 0.181 386 N C 1.772 177.256 175.510 -0.044 0.000 1.016 386 N CA 0.898 53.924 53.050 -0.041 0.000 0.870 386 N CB 0.105 38.552 38.487 -0.065 0.000 0.979 386 N HN 0.189 nan 8.380 nan 0.000 0.431 387 E N 0.176 120.352 120.200 -0.040 0.000 2.204 387 E HA -0.123 4.227 4.350 0.001 0.000 0.195 387 E C 1.812 178.392 176.600 -0.034 0.000 0.990 387 E CA 0.886 57.265 56.400 -0.035 0.000 0.821 387 E CB -0.340 29.344 29.700 -0.027 0.000 0.750 387 E HN 0.556 nan 8.360 nan 0.000 0.477 388 A N 1.466 124.274 122.820 -0.021 0.000 1.898 388 A HA -0.009 4.312 4.320 0.001 0.000 0.216 388 A C 2.444 179.960 177.584 -0.114 0.000 1.181 388 A CA 1.700 53.729 52.037 -0.014 0.000 0.620 388 A CB -0.530 18.503 19.000 0.056 0.000 0.819 388 A HN 0.261 nan 8.150 nan 0.000 0.442 389 A N 0.192 122.954 122.820 -0.097 0.000 1.873 389 A HA -0.149 4.172 4.320 0.001 0.000 0.218 389 A C 2.089 179.584 177.584 -0.148 0.000 1.193 389 A CA 1.648 53.603 52.037 -0.137 0.000 0.629 389 A CB -0.810 18.149 19.000 -0.068 0.000 0.826 389 A HN 0.466 nan 8.150 nan 0.000 0.447 390 L N -1.105 120.062 121.223 -0.094 0.000 2.189 390 L HA -0.196 4.144 4.340 0.001 0.000 0.214 390 L C 2.548 179.365 176.870 -0.089 0.000 1.097 390 L CA 1.272 56.065 54.840 -0.077 0.000 0.764 390 L CB -0.572 41.456 42.059 -0.052 0.000 0.900 390 L HN 0.456 nan 8.230 nan 0.000 0.436 391 L N -0.377 120.777 121.223 -0.115 0.000 2.209 391 L HA 0.014 4.355 4.340 0.001 0.000 0.207 391 L C 2.227 178.980 176.870 -0.195 0.000 1.094 391 L CA 0.486 55.261 54.840 -0.110 0.000 0.790 391 L CB -0.128 41.893 42.059 -0.063 0.000 0.932 391 L HN 0.158 nan 8.230 nan 0.000 0.447 392 A N -0.807 121.772 122.820 -0.401 0.000 2.223 392 A HA 0.231 4.552 4.320 0.001 0.000 0.222 392 A C 1.387 178.835 177.584 -0.226 0.000 1.317 392 A CA 0.921 52.592 52.037 -0.610 0.000 0.985 392 A CB -0.855 17.561 19.000 -0.974 0.000 0.858 392 A HN 0.511 nan 8.150 nan 0.000 0.496 393 G N -1.499 107.221 108.800 -0.133 0.000 2.524 393 G HA2 0.059 4.020 3.960 0.001 0.000 0.165 393 G HA3 0.059 4.020 3.960 0.001 0.000 0.165 393 G C 1.096 175.971 174.900 -0.043 0.000 1.427 393 G CA 0.092 45.153 45.100 -0.065 0.000 0.794 393 G HN 0.344 nan 8.290 nan 0.000 1.024 394 R N 0.862 121.332 120.500 -0.050 0.000 2.346 394 R HA 0.146 4.486 4.340 0.001 0.000 0.199 394 R C 0.382 176.674 176.300 -0.014 0.000 1.015 394 R CA 0.399 56.482 56.100 -0.029 0.000 1.058 394 R CB -0.036 30.246 30.300 -0.030 0.000 0.921 394 R HN 0.142 nan 8.270 nan 0.000 0.475 395 N N -0.069 118.625 118.700 -0.009 0.000 2.232 395 N HA 0.066 4.806 4.740 0.001 0.000 0.240 395 N C -0.715 174.802 175.510 0.012 0.000 1.307 395 N CA -0.074 52.980 53.050 0.008 0.000 0.859 395 N CB 0.861 39.362 38.487 0.022 0.000 1.260 395 N HN 0.154 nan 8.380 nan 0.000 0.501 396 N N -0.461 118.241 118.700 0.003 0.000 2.961 396 N HA -0.146 4.595 4.740 0.001 0.000 0.178 396 N C -0.068 175.447 175.510 0.009 0.000 1.186 396 N CA 0.688 53.740 53.050 0.005 0.000 1.024 396 N CB -0.702 37.790 38.487 0.008 0.000 0.976 396 N HN 0.241 nan 8.380 nan 0.000 0.558 397 Q N 1.448 121.261 119.800 0.022 0.000 2.540 397 Q HA 0.123 4.464 4.340 0.001 0.000 0.256 397 Q C 1.597 177.613 176.000 0.027 0.000 1.084 397 Q CA 0.965 56.791 55.803 0.040 0.000 0.956 397 Q CB 0.497 29.290 28.738 0.092 0.000 1.303 397 Q HN 0.576 nan 8.270 nan 0.000 0.509 398 K N -0.517 119.904 120.400 0.035 0.000 2.412 398 K HA 0.149 4.470 4.320 0.001 0.000 0.202 398 K C -0.525 176.094 176.600 0.032 0.000 1.102 398 K CA 0.137 56.438 56.287 0.024 0.000 1.027 398 K CB 0.680 33.191 32.500 0.019 0.000 0.931 398 K HN 0.616 nan 8.250 nan 0.000 0.557 399 E N 1.195 121.427 120.200 0.055 0.000 2.272 399 E HA 0.305 4.656 4.350 0.001 0.000 0.269 399 E C -0.887 175.789 176.600 0.126 0.000 0.877 399 E CA -1.222 55.217 56.400 0.065 0.000 0.755 399 E CB 2.227 31.957 29.700 0.050 0.000 1.192 399 E HN -0.157 nan 8.360 nan 0.000 0.422 400 V N 3.558 123.542 119.914 0.117 0.000 2.381 400 V HA 0.121 4.242 4.120 0.001 0.000 0.257 400 V C 0.577 176.799 176.094 0.213 0.000 1.057 400 V CA -0.261 62.160 62.300 0.202 0.000 1.013 400 V CB -0.868 31.022 31.823 0.112 0.000 1.069 400 V HN 0.560 nan 8.190 nan 0.000 0.484 401 R N 3.391 124.043 120.500 0.254 0.000 2.583 401 R HA 0.284 4.625 4.340 0.001 0.000 0.268 401 R C 0.857 177.052 176.300 -0.175 0.000 1.101 401 R CA -0.664 55.350 56.100 -0.143 0.000 1.180 401 R CB 1.106 31.142 30.300 -0.439 0.000 1.128 401 R HN 0.595 nan 8.270 nan 0.000 0.568 402 Q N 0.272 119.973 119.800 -0.164 0.000 2.376 402 Q HA -0.032 4.309 4.340 0.001 0.000 0.206 402 Q C 0.477 176.405 176.000 -0.120 0.000 0.921 402 Q CA 0.584 56.337 55.803 -0.084 0.000 0.911 402 Q CB 0.669 29.381 28.738 -0.043 0.000 1.032 402 Q HN 0.369 nan 8.270 nan 0.000 0.510 403 Q N -0.030 119.637 119.800 -0.222 0.000 2.259 403 Q HA 0.008 4.349 4.340 0.001 0.000 0.228 403 Q C 0.049 175.938 176.000 -0.184 0.000 0.909 403 Q CA 0.434 56.138 55.803 -0.165 0.000 0.948 403 Q CB -0.225 28.433 28.738 -0.133 0.000 1.041 403 Q HN 0.549 nan 8.270 nan 0.000 0.445 404 H N -1.931 117.140 119.070 0.002 0.000 2.516 404 H HA 0.041 4.598 4.556 0.001 0.000 0.284 404 H C 1.228 176.557 175.328 0.002 0.000 0.999 404 H CA -0.338 55.711 56.048 0.001 0.000 1.303 404 H CB 0.811 30.574 29.762 0.002 0.000 1.452 404 H HN 0.091 nan 8.280 nan 0.000 0.530 405 L N 1.456 122.739 121.223 0.100 0.000 1.871 405 L HA -0.197 4.144 4.340 0.001 0.000 0.229 405 L C 2.410 179.304 176.870 0.041 0.000 1.092 405 L CA 1.541 56.418 54.840 0.062 0.000 0.815 405 L CB -1.249 40.835 42.059 0.042 0.000 0.891 405 L HN 0.227 nan 8.230 nan 0.000 0.428 406 K N -0.291 120.123 120.400 0.023 0.000 2.127 406 K HA -0.377 3.944 4.320 0.001 0.000 0.222 406 K C 1.716 178.328 176.600 0.019 0.000 1.034 406 K CA 2.621 58.917 56.287 0.016 0.000 0.955 406 K CB -0.163 32.341 32.500 0.007 0.000 0.786 406 K HN 0.266 nan 8.250 nan 0.000 0.465 407 E N -0.689 119.526 120.200 0.024 0.000 2.434 407 E HA -0.262 4.089 4.350 0.001 0.000 0.245 407 E C 1.377 177.991 176.600 0.023 0.000 1.097 407 E CA 2.546 58.963 56.400 0.028 0.000 1.123 407 E CB -0.437 29.294 29.700 0.051 0.000 0.977 407 E HN 0.584 nan 8.360 nan 0.000 0.480 408 A N -0.817 122.017 122.820 0.023 0.000 2.594 408 A HA 0.341 4.662 4.320 0.001 0.000 0.287 408 A C 1.464 179.055 177.584 0.011 0.000 1.227 408 A CA -0.150 51.896 52.037 0.015 0.000 0.952 408 A CB 0.605 19.612 19.000 0.012 0.000 1.161 408 A HN 0.089 nan 8.150 nan 0.000 0.524 409 V N 0.598 120.520 119.914 0.013 0.000 3.052 409 V HA -0.075 4.046 4.120 0.001 0.000 0.254 409 V C 2.312 178.410 176.094 0.007 0.000 1.100 409 V CA 1.808 64.114 62.300 0.011 0.000 1.112 409 V CB -0.196 31.634 31.823 0.013 0.000 0.738 409 V HN 0.753 nan 8.190 nan 0.000 0.469 410 E N -0.188 120.016 120.200 0.007 0.000 2.318 410 E HA -0.046 4.305 4.350 0.001 0.000 0.193 410 E C 2.056 178.658 176.600 0.004 0.000 0.998 410 E CA 0.184 56.587 56.400 0.004 0.000 0.859 410 E CB -0.167 29.535 29.700 0.004 0.000 0.812 410 E HN 0.388 nan 8.360 nan 0.000 0.492 411 R N 0.985 121.488 120.500 0.004 0.000 2.057 411 R HA 0.001 4.342 4.340 0.001 0.000 0.229 411 R C 2.510 178.811 176.300 0.001 0.000 1.136 411 R CA 1.385 57.486 56.100 0.003 0.000 0.952 411 R CB -0.985 29.317 30.300 0.004 0.000 0.848 411 R HN 0.360 nan 8.270 nan 0.000 0.430 412 G N 2.221 111.022 108.800 0.001 0.000 2.513 412 G HA2 -0.258 3.703 3.960 0.001 0.000 0.219 412 G HA3 -0.258 3.703 3.960 0.001 0.000 0.219 412 G C 1.452 176.353 174.900 0.001 0.000 1.160 412 G CA 0.664 45.764 45.100 -0.000 0.000 0.767 412 G HN 0.134 nan 8.290 nan 0.000 0.571 413 I N 2.365 122.936 120.570 0.002 0.000 2.143 413 I HA -0.150 4.021 4.170 0.001 0.000 0.245 413 I C 2.340 178.457 176.117 0.001 0.000 1.068 413 I CA 0.396 61.697 61.300 0.002 0.000 1.326 413 I CB -1.566 36.435 38.000 0.002 0.000 1.028 413 I HN 0.215 nan 8.210 nan 0.000 0.412 414 A N 0.144 122.965 122.820 0.001 0.000 2.566 414 A HA 0.394 4.715 4.320 0.001 0.000 0.245 414 A C 1.135 178.719 177.584 0.000 0.000 1.056 414 A CA 1.006 53.044 52.037 0.001 0.000 0.757 414 A CB -0.331 18.669 19.000 0.000 0.000 0.979 414 A HN 0.703 nan 8.150 nan 0.000 0.508 415 G N 1.341 110.141 108.800 0.001 0.000 2.313 415 G HA2 0.216 4.177 3.960 0.001 0.000 0.098 415 G HA3 0.216 4.177 3.960 0.001 0.000 0.098 415 G C -0.085 174.816 174.900 0.002 0.000 1.736 415 G CA -0.109 44.991 45.100 0.001 0.000 1.073 415 G HN 1.593 nan 8.290 nan 0.000 0.293 416 L N 1.883 123.107 121.223 0.002 0.000 2.584 416 L HA 0.570 4.910 4.340 0.001 0.000 0.272 416 L C 0.849 177.721 176.870 0.004 0.000 1.195 416 L CA 1.157 55.998 54.840 0.003 0.000 0.920 416 L CB 0.713 42.774 42.059 0.004 0.000 1.173 416 L HN 0.546 nan 8.230 nan 0.000 0.489 417 E N 3.329 123.532 120.200 0.004 0.000 2.641 417 E HA 0.181 4.531 4.350 0.001 0.000 0.201 417 E C -0.296 176.307 176.600 0.005 0.000 0.921 417 E CA 0.161 56.564 56.400 0.004 0.000 1.551 417 E CB 0.626 30.328 29.700 0.004 0.000 1.640 417 E HN 0.712 nan 8.360 nan 0.000 0.906 418 K N 0.000 120.403 120.400 0.005 0.000 2.780 418 K HA 0.000 4.321 4.320 0.001 0.000 0.191 418 K CA 0.000 56.290 56.287 0.006 0.000 0.838 418 K CB 0.000 32.503 32.500 0.005 0.000 1.064 418 K HN 0.000 nan 8.250 nan 0.000 0.543