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 2jii_1_A DATA FIRST_RESID 141 DATA SEQUENCE YFQSMTTSLE ALPTGTVLTD KSGRQWKLKS FQTRDNQGIL YEAAPTSXXX DATA SEQUENCE XXXXXXXXKF SLKLDAKDGR LFNEQNFFQR AAKPLQVNKW KKLYSTPLLA DATA SEQUENCE IPTCMGFGVH QDKYRFLVLP SLGRSLQSAL DVSPKHVLSE RSVLQVACRL DATA SEQUENCE LDALEFLHEN EYVHGNVTAE NIFVDPEDQS QVTLAGYGFA FRYCPSGKHV DATA SEQUENCE AYVEGSRSPH EGDLEFISMD LHKGCGPSRR SDLQSLGYCM LKWLYGFLPW DATA SEQUENCE TNCLPNTEDI MKQKQKFVDK PGPFVGPCGH WIRPSETLQK YLKVVMALTY DATA SEQUENCE EEKPPYAMLR NNLEALLQDL RVSPYDPIGL PM 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 141 Y HA 0.000 nan 4.550 nan 0.000 0.201 141 Y C 0.000 175.873 175.900 -0.045 0.000 1.272 141 Y CA 0.000 58.038 58.100 -0.103 0.000 1.940 141 Y CB 0.000 38.299 38.460 -0.268 0.000 1.050 142 F N 3.401 123.326 119.950 -0.041 0.000 2.102 142 F HA -0.254 4.272 4.527 -0.000 0.000 0.298 142 F C 2.691 178.428 175.800 -0.105 0.000 1.105 142 F CA 1.912 59.837 58.000 -0.125 0.000 1.239 142 F CB -0.148 38.877 39.000 0.041 0.000 0.991 142 F HN 0.258 nan 8.300 nan 0.000 0.474 143 Q N -0.055 119.854 119.800 0.182 0.000 2.061 143 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 143 Q C 2.216 178.242 176.000 0.043 0.000 0.984 143 Q CA 1.936 57.814 55.803 0.124 0.000 0.846 143 Q CB -1.318 27.506 28.738 0.144 0.000 0.902 143 Q HN 0.349 nan 8.270 nan 0.000 0.421 144 S N 0.395 116.086 115.700 -0.015 0.000 2.355 144 S HA -0.070 4.400 4.470 -0.000 0.000 0.222 144 S C 1.936 176.480 174.600 -0.093 0.000 1.031 144 S CA 1.072 59.246 58.200 -0.044 0.000 0.993 144 S CB -0.235 62.939 63.200 -0.044 0.000 0.859 144 S HN 0.407 nan 8.310 nan 0.000 0.453 145 M N 0.698 120.159 119.600 -0.232 0.000 2.108 145 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 145 M C 2.015 178.282 176.300 -0.056 0.000 1.066 145 M CA 1.812 56.980 55.300 -0.220 0.000 1.107 145 M CB -0.833 31.515 32.600 -0.419 0.000 1.356 145 M HN 0.357 nan 8.290 nan 0.000 0.406 146 T N 0.014 114.566 114.554 -0.005 0.000 2.777 146 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 146 T C 1.655 176.396 174.700 0.068 0.000 1.040 146 T CA 2.075 64.209 62.100 0.057 0.000 1.141 146 T CB -0.589 68.327 68.868 0.079 0.000 0.868 146 T HN 0.639 nan 8.240 nan 0.000 0.444 147 T N 0.261 114.847 114.554 0.052 0.000 2.915 147 T HA -0.022 4.328 4.350 -0.000 0.000 0.269 147 T C 2.093 176.821 174.700 0.046 0.000 1.071 147 T CA 1.207 63.341 62.100 0.056 0.000 1.132 147 T CB -0.401 68.497 68.868 0.050 0.000 0.878 147 T HN 0.220 nan 8.240 nan 0.000 0.479 148 S N 0.798 116.516 115.700 0.029 0.000 2.527 148 S HA 0.298 4.768 4.470 -0.000 0.000 0.222 148 S C 0.530 175.156 174.600 0.043 0.000 0.985 148 S CA -0.475 57.740 58.200 0.026 0.000 0.921 148 S CB -0.435 62.769 63.200 0.006 0.000 0.772 148 S HN 0.433 nan 8.310 nan 0.000 0.529 149 L N 3.135 124.397 121.223 0.065 0.000 2.499 149 L HA 0.110 4.449 4.340 -0.000 0.000 0.273 149 L C 0.435 177.391 176.870 0.143 0.000 1.195 149 L CA 0.277 55.180 54.840 0.106 0.000 0.882 149 L CB 0.181 42.335 42.059 0.158 0.000 1.133 149 L HN 0.090 nan 8.230 nan 0.000 0.483 150 E N 3.648 123.948 120.200 0.166 0.000 2.324 150 E HA 0.335 4.685 4.350 -0.000 0.000 0.271 150 E C -0.580 176.189 176.600 0.282 0.000 1.028 150 E CA -0.349 56.163 56.400 0.187 0.000 0.890 150 E CB 0.777 30.579 29.700 0.171 0.000 1.004 150 E HN 0.811 nan 8.360 nan 0.000 0.431 151 A N 4.983 127.909 122.820 0.176 0.000 2.388 151 A HA 0.258 4.577 4.320 -0.000 0.000 0.257 151 A C -0.074 177.596 177.584 0.143 0.000 1.095 151 A CA -0.383 51.767 52.037 0.188 0.000 0.791 151 A CB 0.343 19.398 19.000 0.092 0.000 1.029 151 A HN 0.693 nan 8.150 nan 0.000 0.489 152 L N 3.691 124.959 121.223 0.076 0.000 2.397 152 L HA 0.301 4.641 4.340 -0.000 0.000 0.271 152 L C -1.669 175.206 176.870 0.009 0.000 1.148 152 L CA -1.613 53.181 54.840 -0.077 0.000 0.825 152 L CB 0.762 42.590 42.059 -0.386 0.000 1.117 152 L HN 0.550 nan 8.230 nan 0.000 0.456 153 P HA 0.087 nan 4.420 nan 0.000 0.274 153 P C -0.506 176.786 177.300 -0.013 0.000 1.231 153 P CA -0.489 62.621 63.100 0.017 0.000 0.790 153 P CB 0.548 32.252 31.700 0.006 0.000 0.951 154 T N -1.815 112.772 114.554 0.055 0.000 2.940 154 T HA 0.337 4.687 4.350 -0.000 0.000 0.309 154 T C 1.281 175.972 174.700 -0.015 0.000 1.056 154 T CA 0.578 62.700 62.100 0.038 0.000 1.137 154 T CB -0.185 68.744 68.868 0.103 0.000 0.976 154 T HN 0.867 nan 8.240 nan 0.000 0.547 155 G N 2.027 110.802 108.800 -0.042 0.000 2.258 155 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.233 155 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.233 155 G C 0.361 175.208 174.900 -0.088 0.000 1.006 155 G CA 0.003 45.074 45.100 -0.049 0.000 0.620 155 G HN 1.127 nan 8.290 nan 0.000 0.511 156 T N 1.386 115.857 114.554 -0.139 0.000 2.933 156 T HA 0.382 4.731 4.350 -0.000 0.000 0.306 156 T C 0.431 175.001 174.700 -0.216 0.000 1.045 156 T CA 0.566 62.554 62.100 -0.187 0.000 1.143 156 T CB 1.981 70.663 68.868 -0.308 0.000 1.003 156 T HN 0.621 nan 8.240 nan 0.000 0.540 157 V N 5.178 124.997 119.914 -0.159 0.000 2.370 157 V HA 0.379 4.498 4.120 -0.000 0.000 0.283 157 V C -0.183 175.811 176.094 -0.167 0.000 1.023 157 V CA -0.774 61.441 62.300 -0.141 0.000 0.857 157 V CB 1.113 32.893 31.823 -0.072 0.000 0.985 157 V HN 0.582 nan 8.190 nan 0.000 0.443 158 L N 4.264 125.328 121.223 -0.265 0.000 2.325 158 L HA 0.643 4.983 4.340 -0.000 0.000 0.278 158 L C 0.431 177.298 176.870 -0.006 0.000 1.023 158 L CA 0.135 54.787 54.840 -0.312 0.000 0.811 158 L CB 2.004 43.444 42.059 -1.031 0.000 1.249 158 L HN 0.578 nan 8.230 nan 0.000 0.431 159 T N 0.786 115.458 114.554 0.196 0.000 2.770 159 T HA 0.443 4.793 4.350 -0.000 0.000 0.283 159 T C -0.481 174.514 174.700 0.492 0.000 0.988 159 T CA -0.803 61.459 62.100 0.270 0.000 0.957 159 T CB 1.033 69.998 68.868 0.162 0.000 0.930 159 T HN 0.654 nan 8.240 nan 0.000 0.443 160 D N 2.022 122.715 120.400 0.489 0.000 2.447 160 D HA 0.265 4.905 4.640 -0.000 0.000 0.265 160 D C 1.195 177.563 176.300 0.114 0.000 1.250 160 D CA -0.754 53.446 54.000 0.334 0.000 1.046 160 D CB 0.759 41.730 40.800 0.287 0.000 1.095 160 D HN -0.006 nan 8.370 nan 0.000 0.555 161 K N -0.406 119.975 120.400 -0.030 0.000 2.147 161 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 161 K C 1.911 178.486 176.600 -0.042 0.000 1.049 161 K CA 1.365 57.623 56.287 -0.048 0.000 0.936 161 K CB -0.789 31.635 32.500 -0.128 0.000 0.722 161 K HN 0.607 nan 8.250 nan 0.000 0.446 162 S N -0.630 115.037 115.700 -0.056 0.000 2.607 162 S HA 0.058 4.528 4.470 -0.000 0.000 0.224 162 S C 1.398 175.984 174.600 -0.023 0.000 0.969 162 S CA 0.906 59.079 58.200 -0.045 0.000 0.927 162 S CB -0.127 63.038 63.200 -0.057 0.000 0.772 162 S HN 0.427 nan 8.310 nan 0.000 0.533 163 G N 0.816 109.619 108.800 0.005 0.000 2.176 163 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.253 163 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.253 163 G C 0.178 175.060 174.900 -0.029 0.000 0.979 163 G CA -0.054 45.046 45.100 0.001 0.000 0.641 163 G HN 0.530 nan 8.290 nan 0.000 0.530 164 R N 1.117 121.595 120.500 -0.037 0.000 2.489 164 R HA 0.302 4.642 4.340 -0.000 0.000 0.287 164 R C 0.414 176.566 176.300 -0.245 0.000 1.053 164 R CA 0.239 56.229 56.100 -0.183 0.000 1.036 164 R CB 0.279 30.469 30.300 -0.183 0.000 0.966 164 R HN 0.582 nan 8.270 nan 0.000 0.432 165 Q N 2.849 122.398 119.800 -0.418 0.000 2.230 165 Q HA 0.249 4.589 4.340 -0.000 0.000 0.253 165 Q C -1.048 174.578 176.000 -0.624 0.000 0.919 165 Q CA -0.232 55.372 55.803 -0.332 0.000 0.908 165 Q CB 1.591 30.206 28.738 -0.205 0.000 1.245 165 Q HN 0.448 nan 8.270 nan 0.000 0.437 166 W N 2.066 123.274 121.300 -0.154 0.000 2.619 166 W HA 0.399 5.058 4.660 -0.000 0.000 0.327 166 W C -0.349 176.040 176.519 -0.217 0.000 1.027 166 W CA -0.687 56.546 57.345 -0.187 0.000 1.233 166 W CB 1.321 30.654 29.460 -0.210 0.000 1.370 166 W HN 0.315 nan 8.180 nan 0.000 0.453 167 K N 3.686 124.101 120.400 0.026 0.000 2.213 167 K HA 0.496 4.816 4.320 -0.000 0.000 0.270 167 K C -0.429 176.149 176.600 -0.037 0.000 1.002 167 K CA -0.550 55.711 56.287 -0.045 0.000 0.868 167 K CB 0.767 33.243 32.500 -0.041 0.000 1.093 167 K HN 0.557 nan 8.250 nan 0.000 0.454 168 L N 5.997 127.136 121.223 -0.140 0.000 2.433 168 L HA 0.063 4.403 4.340 -0.000 0.000 0.275 168 L C 1.180 178.039 176.870 -0.019 0.000 1.128 168 L CA 0.057 54.804 54.840 -0.155 0.000 0.875 168 L CB 0.512 42.320 42.059 -0.418 0.000 1.171 168 L HN 0.719 nan 8.230 nan 0.000 0.463 169 K N 1.732 122.168 120.400 0.060 0.000 2.168 169 K HA 0.079 4.399 4.320 -0.000 0.000 0.201 169 K C 0.456 177.124 176.600 0.113 0.000 1.049 169 K CA 0.692 57.026 56.287 0.078 0.000 0.974 169 K CB 0.415 32.964 32.500 0.083 0.000 0.792 169 K HN 0.720 nan 8.250 nan 0.000 0.463 170 S N -0.127 115.676 115.700 0.173 0.000 2.543 170 S HA 0.297 4.767 4.470 -0.000 0.000 0.273 170 S C -0.920 173.841 174.600 0.268 0.000 1.152 170 S CA -1.067 57.251 58.200 0.197 0.000 0.910 170 S CB 0.727 63.995 63.200 0.114 0.000 1.105 170 S HN 0.181 nan 8.310 nan 0.000 0.465 171 F N 2.893 122.908 119.950 0.108 0.000 2.529 171 F HA 0.364 4.890 4.527 -0.000 0.000 0.365 171 F C 1.185 176.917 175.800 -0.113 0.000 1.102 171 F CA 0.566 58.484 58.000 -0.137 0.000 1.271 171 F CB 0.773 39.688 39.000 -0.141 0.000 1.120 171 F HN 0.876 nan 8.300 nan 0.000 0.579 172 Q N 1.983 121.196 119.800 -0.978 0.000 2.619 172 Q HA 0.235 4.575 4.340 -0.000 0.000 0.195 172 Q C -0.352 175.088 176.000 -0.933 0.000 0.910 172 Q CA 0.594 56.001 55.803 -0.660 0.000 0.862 172 Q CB 0.710 29.228 28.738 -0.366 0.000 1.123 172 Q HN 0.773 nan 8.270 nan 0.000 0.636 173 T N -0.515 113.442 114.554 -0.994 0.000 2.868 173 T HA 0.681 5.031 4.350 -0.000 0.000 0.306 173 T C -1.239 173.191 174.700 -0.449 0.000 1.224 173 T CA -1.140 60.595 62.100 -0.608 0.000 1.012 173 T CB 2.314 71.053 68.868 -0.216 0.000 1.221 173 T HN 0.340 nan 8.240 nan 0.000 0.499 174 R N 0.408 120.867 120.500 -0.069 0.000 2.771 174 R HA 0.894 5.234 4.340 -0.000 0.000 0.274 174 R C -1.540 174.808 176.300 0.081 0.000 0.987 174 R CA -0.850 55.290 56.100 0.067 0.000 0.908 174 R CB 1.772 32.218 30.300 0.243 0.000 1.213 174 R HN 0.806 nan 8.270 nan 0.000 0.468 175 D N 0.376 120.827 120.400 0.084 0.000 3.309 175 D HA 0.120 4.760 4.640 -0.000 0.000 0.335 175 D C -0.148 176.211 176.300 0.098 0.000 1.393 175 D CA -0.728 53.324 54.000 0.088 0.000 0.963 175 D CB -0.165 40.683 40.800 0.080 0.000 1.431 175 D HN 0.381 nan 8.370 nan 0.000 0.583 176 N N -0.709 118.055 118.700 0.107 0.000 2.364 176 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 176 N C 1.300 176.885 175.510 0.125 0.000 1.022 176 N CA 1.625 54.747 53.050 0.121 0.000 0.883 176 N CB -0.270 38.306 38.487 0.148 0.000 0.965 176 N HN 0.632 nan 8.380 nan 0.000 0.438 177 Q N -1.465 118.409 119.800 0.123 0.000 2.319 177 Q HA 0.447 4.786 4.340 -0.000 0.000 0.209 177 Q C 0.686 176.739 176.000 0.089 0.000 0.884 177 Q CA 0.233 56.098 55.803 0.103 0.000 0.938 177 Q CB 0.980 29.795 28.738 0.129 0.000 1.098 177 Q HN 0.076 nan 8.270 nan 0.000 0.517 178 G N 0.603 109.462 108.800 0.099 0.000 2.350 178 G HA2 0.168 4.128 3.960 -0.000 0.000 0.282 178 G HA3 0.168 4.128 3.960 -0.000 0.000 0.282 178 G C -1.763 173.194 174.900 0.096 0.000 1.314 178 G CA -0.978 44.187 45.100 0.109 0.000 0.915 178 G HN 0.118 nan 8.290 nan 0.000 0.499 179 I N 0.739 121.372 120.570 0.105 0.000 2.378 179 I HA 0.500 4.670 4.170 -0.000 0.000 0.291 179 I C -0.104 175.973 176.117 -0.067 0.000 0.992 179 I CA -0.652 60.665 61.300 0.028 0.000 1.154 179 I CB 1.707 39.778 38.000 0.118 0.000 1.315 179 I HN 0.302 nan 8.210 nan 0.000 0.448 180 L N 6.704 127.776 121.223 -0.251 0.000 2.295 180 L HA 0.482 4.822 4.340 -0.000 0.000 0.285 180 L C -1.140 175.481 176.870 -0.415 0.000 1.035 180 L CA -0.408 54.295 54.840 -0.227 0.000 0.806 180 L CB 1.061 43.003 42.059 -0.196 0.000 1.214 180 L HN 0.451 nan 8.230 nan 0.000 0.426 181 Y N 1.068 121.301 120.300 -0.111 0.000 2.536 181 Y HA 0.293 4.843 4.550 -0.000 0.000 0.347 181 Y C 0.040 175.902 175.900 -0.063 0.000 1.000 181 Y CA -0.845 57.206 58.100 -0.080 0.000 1.051 181 Y CB 1.715 40.153 38.460 -0.037 0.000 1.259 181 Y HN 0.456 nan 8.280 nan 0.000 0.468 182 E N 1.673 121.951 120.200 0.130 0.000 2.344 182 E HA 0.562 4.912 4.350 -0.000 0.000 0.270 182 E C -1.144 175.541 176.600 0.141 0.000 1.021 182 E CA -0.200 56.262 56.400 0.104 0.000 0.887 182 E CB 0.645 30.389 29.700 0.073 0.000 0.997 182 E HN 0.708 nan 8.360 nan 0.000 0.429 183 A N 3.022 125.941 122.820 0.164 0.000 2.454 183 A HA 0.812 5.131 4.320 -0.000 0.000 0.302 183 A C -1.359 176.430 177.584 0.342 0.000 1.079 183 A CA -0.236 51.918 52.037 0.195 0.000 0.731 183 A CB 1.925 21.004 19.000 0.131 0.000 1.299 183 A HN 0.646 nan 8.150 nan 0.000 0.413 184 A N 1.885 124.888 122.820 0.305 0.000 2.449 184 A HA 0.902 5.222 4.320 -0.000 0.000 0.302 184 A C -3.083 174.575 177.584 0.124 0.000 1.048 184 A CA -1.778 50.439 52.037 0.300 0.000 0.708 184 A CB 1.363 20.465 19.000 0.170 0.000 1.274 184 A HN 0.564 nan 8.150 nan 0.000 0.410 185 P HA 0.124 nan 4.420 nan 0.000 0.271 185 P C 0.908 178.025 177.300 -0.305 0.000 1.218 185 P CA 0.247 62.989 63.100 -0.597 0.000 0.780 185 P CB 0.852 32.050 31.700 -0.835 0.000 0.901 186 T N -1.528 112.833 114.554 -0.322 0.000 3.055 186 T HA 0.065 4.415 4.350 -0.000 0.000 0.265 186 T C 0.795 175.391 174.700 -0.173 0.000 1.111 186 T CA 0.556 62.541 62.100 -0.191 0.000 1.118 186 T CB -0.232 68.537 68.868 -0.164 0.000 0.909 186 T HN 0.317 nan 8.240 nan 0.000 0.501 200 F N 0.215 120.191 119.950 0.044 0.000 2.603 200 F HA 0.735 5.262 4.527 -0.000 0.000 0.317 200 F C 0.546 176.313 175.800 -0.055 0.000 1.066 200 F CA -0.934 57.061 58.000 -0.007 0.000 0.941 200 F CB 3.112 42.127 39.000 0.024 0.000 1.291 200 F HN 0.361 nan 8.300 nan 0.000 0.472 201 S N 2.164 117.907 115.700 0.072 0.000 2.437 201 S HA 0.611 5.080 4.470 -0.000 0.000 0.305 201 S C -1.073 173.493 174.600 -0.056 0.000 1.109 201 S CA -0.554 57.631 58.200 -0.025 0.000 1.099 201 S CB 1.091 64.221 63.200 -0.117 0.000 1.004 201 S HN 0.535 nan 8.310 nan 0.000 0.475 202 L N 4.115 125.328 121.223 -0.018 0.000 2.333 202 L HA 0.571 4.910 4.340 -0.000 0.000 0.280 202 L C -0.510 176.405 176.870 0.074 0.000 1.004 202 L CA -0.497 54.327 54.840 -0.027 0.000 0.820 202 L CB 1.028 43.038 42.059 -0.081 0.000 1.247 202 L HN 0.466 nan 8.230 nan 0.000 0.416 203 K N 5.004 125.442 120.400 0.063 0.000 2.235 203 K HA 0.478 4.798 4.320 -0.000 0.000 0.266 203 K C -1.584 175.118 176.600 0.169 0.000 0.980 203 K CA -0.709 55.636 56.287 0.096 0.000 0.849 203 K CB 1.546 34.074 32.500 0.047 0.000 1.098 203 K HN 0.537 nan 8.250 nan 0.000 0.445 204 L N 3.570 124.917 121.223 0.208 0.000 2.341 204 L HA 0.509 4.849 4.340 -0.000 0.000 0.278 204 L C -1.234 175.782 176.870 0.244 0.000 1.005 204 L CA 0.016 55.000 54.840 0.239 0.000 0.818 204 L CB 1.745 43.948 42.059 0.239 0.000 1.259 204 L HN 0.793 nan 8.230 nan 0.000 0.418 205 D N 2.851 123.419 120.400 0.279 0.000 2.596 205 D HA 0.686 5.326 4.640 -0.000 0.000 0.262 205 D C -0.982 175.483 176.300 0.275 0.000 1.210 205 D CA -0.105 54.033 54.000 0.232 0.000 0.873 205 D CB 2.107 42.986 40.800 0.132 0.000 1.408 205 D HN 0.816 nan 8.370 nan 0.000 0.441 206 A N 1.548 124.472 122.820 0.174 0.000 2.531 206 A HA 0.135 4.455 4.320 -0.000 0.000 0.236 206 A C 1.380 179.028 177.584 0.107 0.000 1.062 206 A CA 0.369 52.465 52.037 0.098 0.000 0.760 206 A CB 0.204 19.242 19.000 0.065 0.000 0.995 206 A HN 0.673 nan 8.150 nan 0.000 0.501 207 K N 0.417 120.868 120.400 0.085 0.000 2.063 207 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 207 K C 0.192 176.838 176.600 0.076 0.000 1.048 207 K CA 2.089 58.435 56.287 0.100 0.000 0.928 207 K CB -0.056 32.487 32.500 0.072 0.000 0.713 207 K HN 0.764 nan 8.250 nan 0.000 0.442 208 D N 0.221 120.658 120.400 0.062 0.000 2.339 208 D HA 0.067 4.707 4.640 -0.000 0.000 0.217 208 D C 0.764 177.116 176.300 0.086 0.000 1.050 208 D CA 0.290 54.319 54.000 0.048 0.000 0.856 208 D CB 0.318 41.169 40.800 0.085 0.000 0.922 208 D HN 0.352 nan 8.370 nan 0.000 0.518 209 G N 0.145 108.968 108.800 0.037 0.000 2.570 209 G HA2 -0.022 3.937 3.960 -0.000 0.000 0.276 209 G HA3 -0.022 3.937 3.960 -0.000 0.000 0.276 209 G C 1.002 175.655 174.900 -0.413 0.000 1.346 209 G CA -0.510 44.477 45.100 -0.189 0.000 1.034 209 G HN 0.017 nan 8.290 nan 0.000 0.512 210 R N -1.159 118.979 120.500 -0.604 0.000 2.241 210 R HA -0.058 4.281 4.340 -0.000 0.000 0.224 210 R C 2.336 178.510 176.300 -0.210 0.000 1.101 210 R CA 0.248 56.057 56.100 -0.486 0.000 0.995 210 R CB -0.316 29.645 30.300 -0.564 0.000 0.870 210 R HN 0.315 nan 8.270 nan 0.000 0.463 211 L N 0.317 121.477 121.223 -0.106 0.000 2.265 211 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 211 L C 1.760 178.605 176.870 -0.042 0.000 1.117 211 L CA 1.301 56.117 54.840 -0.040 0.000 0.782 211 L CB -0.474 41.592 42.059 0.012 0.000 0.914 211 L HN 0.052 nan 8.230 nan 0.000 0.441 212 F N 0.446 120.312 119.950 -0.141 0.000 2.069 212 F HA -0.300 4.227 4.527 -0.000 0.000 0.298 212 F C 2.373 178.101 175.800 -0.121 0.000 1.113 212 F CA 2.209 60.133 58.000 -0.127 0.000 1.214 212 F CB -0.520 38.424 39.000 -0.094 0.000 0.978 212 F HN 0.307 nan 8.300 nan 0.000 0.474 213 N N 0.303 118.929 118.700 -0.123 0.000 2.120 213 N HA -0.243 4.497 4.740 -0.000 0.000 0.188 213 N C 1.930 177.348 175.510 -0.154 0.000 1.024 213 N CA 1.653 54.601 53.050 -0.170 0.000 0.852 213 N CB -0.426 38.032 38.487 -0.048 0.000 1.003 213 N HN 0.581 nan 8.380 nan 0.000 0.424 214 E N 0.058 120.198 120.200 -0.100 0.000 2.058 214 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 214 E C 1.912 178.517 176.600 0.009 0.000 0.997 214 E CA 1.329 57.740 56.400 0.018 0.000 0.801 214 E CB -0.099 29.662 29.700 0.101 0.000 0.746 214 E HN 0.499 nan 8.360 nan 0.000 0.450 215 Q N -0.133 119.529 119.800 -0.230 0.000 2.135 215 Q HA -0.168 4.171 4.340 -0.000 0.000 0.204 215 Q C 2.058 177.747 176.000 -0.518 0.000 0.981 215 Q CA 1.433 56.892 55.803 -0.574 0.000 0.856 215 Q CB -0.059 28.122 28.738 -0.928 0.000 0.902 215 Q HN 0.289 nan 8.270 nan 0.000 0.425 216 N N 0.317 118.738 118.700 -0.465 0.000 2.120 216 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 216 N C 1.410 176.783 175.510 -0.228 0.000 1.024 216 N CA 0.995 53.832 53.050 -0.355 0.000 0.852 216 N CB -0.448 37.800 38.487 -0.398 0.000 1.003 216 N HN 0.227 nan 8.380 nan 0.000 0.424 217 F N 0.833 120.563 119.950 -0.366 0.000 2.069 217 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 217 F C 1.955 177.412 175.800 -0.572 0.000 1.113 217 F CA 1.276 58.899 58.000 -0.629 0.000 1.214 217 F CB -0.637 37.884 39.000 -0.798 0.000 0.978 217 F HN -0.122 nan 8.300 nan 0.000 0.474 218 F N 0.704 120.213 119.950 -0.736 0.000 2.134 218 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 218 F C 2.690 178.246 175.800 -0.407 0.000 1.097 218 F CA 1.897 59.497 58.000 -0.666 0.000 1.264 218 F CB -1.144 37.696 39.000 -0.267 0.000 1.001 218 F HN 0.081 nan 8.300 nan 0.000 0.479 219 Q N 0.457 120.222 119.800 -0.057 0.000 2.170 219 Q HA -0.169 4.170 4.340 -0.000 0.000 0.203 219 Q C 2.258 178.211 176.000 -0.079 0.000 0.976 219 Q CA 1.578 57.400 55.803 0.032 0.000 0.858 219 Q CB -0.233 28.568 28.738 0.104 0.000 0.907 219 Q HN 0.340 nan 8.270 nan 0.000 0.433 220 R N -1.577 118.815 120.500 -0.181 0.000 2.057 220 R HA 0.123 4.463 4.340 -0.000 0.000 0.224 220 R C 1.549 177.740 176.300 -0.182 0.000 1.136 220 R CA 1.207 57.229 56.100 -0.130 0.000 0.968 220 R CB -0.117 30.163 30.300 -0.034 0.000 0.863 220 R HN 0.252 nan 8.270 nan 0.000 0.433 221 A N -0.751 121.821 122.820 -0.414 0.000 2.127 221 A HA 0.392 4.712 4.320 -0.000 0.000 0.204 221 A C 1.027 178.430 177.584 -0.302 0.000 1.243 221 A CA 0.452 52.267 52.037 -0.369 0.000 0.887 221 A CB 0.672 19.407 19.000 -0.441 0.000 0.933 221 A HN 0.335 nan 8.150 nan 0.000 0.479 222 A N 0.399 122.911 122.820 -0.513 0.000 2.911 222 A HA 0.470 4.790 4.320 -0.000 0.000 0.304 222 A C 0.044 177.597 177.584 -0.051 0.000 1.144 222 A CA -0.402 51.468 52.037 -0.278 0.000 0.988 222 A CB -0.317 18.307 19.000 -0.628 0.000 1.141 222 A HN 0.287 nan 8.150 nan 0.000 0.552 223 K N 0.744 121.125 120.400 -0.032 0.000 2.270 223 K HA 0.277 4.596 4.320 -0.000 0.000 0.276 223 K C -1.794 174.818 176.600 0.020 0.000 1.023 223 K CA -1.858 54.435 56.287 0.009 0.000 0.955 223 K CB 1.007 33.507 32.500 0.001 0.000 0.975 223 K HN -0.030 nan 8.250 nan 0.000 0.471 224 P HA -0.259 nan 4.420 nan 0.000 0.220 224 P C 0.956 178.273 177.300 0.028 0.000 1.155 224 P CA 1.223 64.333 63.100 0.018 0.000 0.880 224 P CB 0.179 31.888 31.700 0.014 0.000 0.790 225 L N -1.251 119.993 121.223 0.034 0.000 2.109 225 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 225 L C 2.459 179.380 176.870 0.085 0.000 1.086 225 L CA 1.792 56.663 54.840 0.050 0.000 0.760 225 L CB -0.875 41.208 42.059 0.040 0.000 0.910 225 L HN -0.044 nan 8.230 nan 0.000 0.437 226 Q N -1.699 118.159 119.800 0.096 0.000 2.079 226 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 226 Q C 2.187 178.327 176.000 0.234 0.000 0.974 226 Q CA 1.669 57.575 55.803 0.173 0.000 0.840 226 Q CB -0.186 28.646 28.738 0.158 0.000 0.898 226 Q HN 0.354 nan 8.270 nan 0.000 0.430 227 V N 1.622 121.591 119.914 0.092 0.000 2.358 227 V HA -0.231 3.888 4.120 -0.000 0.000 0.246 227 V C 1.695 177.805 176.094 0.028 0.000 1.047 227 V CA 1.654 63.900 62.300 -0.090 0.000 1.035 227 V CB -0.514 31.183 31.823 -0.210 0.000 0.658 227 V HN 0.378 nan 8.190 nan 0.000 0.452 228 N N 0.255 118.991 118.700 0.058 0.000 2.142 228 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 228 N C 1.830 177.408 175.510 0.113 0.000 1.023 228 N CA 1.147 54.238 53.050 0.068 0.000 0.852 228 N CB -0.275 38.239 38.487 0.046 0.000 0.998 228 N HN 0.480 nan 8.380 nan 0.000 0.424 229 K N -0.099 120.389 120.400 0.147 0.000 2.063 229 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 229 K C 1.923 178.668 176.600 0.242 0.000 1.048 229 K CA 0.922 57.310 56.287 0.168 0.000 0.928 229 K CB -0.159 32.446 32.500 0.176 0.000 0.713 229 K HN 0.338 nan 8.250 nan 0.000 0.442 230 W N 2.242 123.629 121.300 0.146 0.000 2.379 230 W HA -0.180 4.480 4.660 -0.000 0.000 0.307 230 W C 1.445 178.071 176.519 0.178 0.000 1.200 230 W CA 1.465 58.939 57.345 0.215 0.000 1.297 230 W CB -0.082 29.519 29.460 0.236 0.000 1.140 230 W HN 0.009 nan 8.180 nan 0.000 0.507 231 K N 0.301 120.891 120.400 0.317 0.000 2.063 231 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 231 K C 2.239 178.888 176.600 0.082 0.000 1.048 231 K CA 2.314 58.701 56.287 0.166 0.000 0.928 231 K CB -0.256 32.292 32.500 0.079 0.000 0.713 231 K HN -0.129 nan 8.250 nan 0.000 0.442 232 K N 0.619 121.060 120.400 0.068 0.000 2.031 232 K HA -0.048 4.271 4.320 -0.000 0.000 0.205 232 K C 2.017 178.605 176.600 -0.019 0.000 1.049 232 K CA 0.898 57.197 56.287 0.021 0.000 0.939 232 K CB -0.614 31.899 32.500 0.023 0.000 0.717 232 K HN 0.154 nan 8.250 nan 0.000 0.438 233 L N -0.296 120.911 121.223 -0.026 0.000 2.046 233 L HA -0.036 4.303 4.340 -0.000 0.000 0.208 233 L C 1.668 178.350 176.870 -0.314 0.000 1.077 233 L CA 1.900 56.647 54.840 -0.156 0.000 0.747 233 L CB -0.414 41.550 42.059 -0.157 0.000 0.896 233 L HN 0.321 nan 8.230 nan 0.000 0.432 234 Y N -0.742 119.371 120.300 -0.311 0.000 2.457 234 Y HA 0.249 4.798 4.550 -0.000 0.000 0.263 234 Y C 1.417 177.249 175.900 -0.113 0.000 1.164 234 Y CA 0.050 57.994 58.100 -0.259 0.000 1.274 234 Y CB -0.215 38.019 38.460 -0.376 0.000 1.097 234 Y HN 0.086 nan 8.280 nan 0.000 0.523 235 S N 0.446 116.149 115.700 0.005 0.000 3.631 235 S HA -0.178 4.292 4.470 -0.000 0.000 0.366 235 S C 0.111 174.700 174.600 -0.018 0.000 0.993 235 S CA 1.176 59.370 58.200 -0.009 0.000 1.167 235 S CB -1.684 61.502 63.200 -0.023 0.000 0.909 235 S HN 0.472 nan 8.310 nan 0.000 0.478 236 T N 1.680 116.230 114.554 -0.006 0.000 3.401 236 T HA 0.295 4.645 4.350 -0.000 0.000 0.341 236 T C -1.419 173.202 174.700 -0.130 0.000 1.674 236 T CA -1.052 60.986 62.100 -0.104 0.000 1.600 236 T CB 1.247 70.138 68.868 0.039 0.000 0.974 236 T HN 0.103 nan 8.240 nan 0.000 0.672 237 P HA 0.041 nan 4.420 nan 0.000 0.222 237 P C 0.773 177.998 177.300 -0.125 0.000 1.147 237 P CA 0.662 63.697 63.100 -0.108 0.000 0.790 237 P CB 0.317 31.962 31.700 -0.092 0.000 0.780 238 L N -0.938 120.138 121.223 -0.245 0.000 2.872 238 L HA 0.205 4.544 4.340 -0.000 0.000 0.245 238 L C 0.800 177.657 176.870 -0.021 0.000 1.211 238 L CA -1.015 53.744 54.840 -0.136 0.000 1.013 238 L CB -0.249 41.753 42.059 -0.095 0.000 1.326 238 L HN -0.073 nan 8.230 nan 0.000 0.525 239 L N 1.157 122.353 121.223 -0.045 0.000 2.628 239 L HA -0.159 4.181 4.340 -0.000 0.000 0.292 239 L C 1.438 178.352 176.870 0.072 0.000 1.250 239 L CA 0.800 55.678 54.840 0.063 0.000 0.892 239 L CB 0.766 42.826 42.059 0.002 0.000 1.138 239 L HN 0.228 nan 8.230 nan 0.000 0.502 240 A N 6.307 129.195 122.820 0.112 0.000 2.259 240 A HA 0.205 4.525 4.320 -0.000 0.000 0.208 240 A C 0.593 178.242 177.584 0.109 0.000 1.201 240 A CA -0.081 52.023 52.037 0.112 0.000 0.824 240 A CB -0.736 18.332 19.000 0.114 0.000 0.838 240 A HN 0.531 nan 8.150 nan 0.000 0.485 241 I N 2.429 123.015 120.570 0.028 0.000 2.363 241 I HA 0.199 4.368 4.170 -0.000 0.000 0.292 241 I C -2.247 173.906 176.117 0.060 0.000 1.075 241 I CA -2.380 58.938 61.300 0.030 0.000 1.333 241 I CB 0.170 37.995 38.000 -0.293 0.000 1.415 241 I HN 0.097 nan 8.210 nan 0.000 0.502 242 P HA 0.172 nan 4.420 nan 0.000 0.277 242 P C -0.334 177.070 177.300 0.174 0.000 1.240 242 P CA -0.235 62.973 63.100 0.180 0.000 0.798 242 P CB 0.590 32.432 31.700 0.236 0.000 0.979 243 T N -1.157 113.444 114.554 0.077 0.000 2.743 243 T HA 0.195 4.545 4.350 -0.000 0.000 0.293 243 T C 0.314 174.993 174.700 -0.034 0.000 0.945 243 T CA -0.742 61.385 62.100 0.045 0.000 1.030 243 T CB -0.197 68.687 68.868 0.027 0.000 0.912 243 T HN 0.503 nan 8.240 nan 0.000 0.483 244 C N 6.453 125.673 119.300 -0.133 0.000 2.648 244 C HA 0.227 4.687 4.460 -0.000 0.000 0.415 244 C C 1.788 176.685 174.990 -0.155 0.000 1.366 244 C CA -0.635 58.200 59.018 -0.304 0.000 1.756 244 C CB -1.269 26.209 27.740 -0.437 0.000 2.549 244 C HN 0.973 nan 8.230 nan 0.000 0.597 245 M N 4.381 123.879 119.600 -0.170 0.000 2.514 245 M HA 0.251 4.731 4.480 -0.000 0.000 0.258 245 M C 0.981 177.214 176.300 -0.112 0.000 1.119 245 M CA 0.845 56.083 55.300 -0.103 0.000 1.111 245 M CB -0.915 31.595 32.600 -0.151 0.000 1.390 245 M HN 0.960 nan 8.290 nan 0.000 0.475 246 G N 0.850 109.510 108.800 -0.233 0.000 2.361 246 G HA2 0.444 4.404 3.960 -0.000 0.000 0.299 246 G HA3 0.444 4.404 3.960 -0.000 0.000 0.299 246 G C -1.721 173.008 174.900 -0.284 0.000 1.544 246 G CA -0.966 43.987 45.100 -0.245 0.000 0.860 246 G HN 0.278 nan 8.290 nan 0.000 0.610 247 F N -1.062 118.699 119.950 -0.316 0.000 2.686 247 F HA 0.962 5.489 4.527 -0.000 0.000 0.311 247 F C 0.278 175.664 175.800 -0.690 0.000 1.128 247 F CA -0.461 57.191 58.000 -0.580 0.000 0.946 247 F CB 1.600 40.352 39.000 -0.414 0.000 1.336 247 F HN 1.531 nan 8.300 nan 0.000 0.457 248 G N -0.033 108.307 108.800 -0.766 0.000 2.428 248 G HA2 0.560 4.520 3.960 -0.000 0.000 0.305 248 G HA3 0.560 4.520 3.960 -0.000 0.000 0.305 248 G C -2.015 172.723 174.900 -0.269 0.000 1.260 248 G CA -0.167 44.644 45.100 -0.481 0.000 0.853 248 G HN 1.593 nan 8.290 nan 0.000 0.480 249 V N -2.645 117.365 119.914 0.161 0.000 3.001 249 V HA 0.916 5.035 4.120 -0.000 0.000 0.314 249 V C -0.906 175.504 176.094 0.527 0.000 1.099 249 V CA -0.995 61.503 62.300 0.330 0.000 0.989 249 V CB 1.809 33.758 31.823 0.210 0.000 1.040 249 V HN 1.228 nan 8.190 nan 0.000 0.434 250 H N 1.324 120.628 119.070 0.390 0.000 2.840 250 H HA 0.463 5.018 4.556 -0.000 0.000 0.340 250 H C -0.003 175.507 175.328 0.303 0.000 1.004 250 H CA 0.077 56.309 56.048 0.307 0.000 1.288 250 H CB 1.632 31.519 29.762 0.209 0.000 1.607 250 H HN 0.906 nan 8.280 nan 0.000 0.522 251 Q N 3.053 122.761 119.800 -0.153 0.000 2.468 251 Q HA -0.284 4.056 4.340 -0.000 0.000 0.256 251 Q C -0.051 175.960 176.000 0.019 0.000 0.984 251 Q CA 1.037 56.788 55.803 -0.087 0.000 1.110 251 Q CB -0.890 27.822 28.738 -0.044 0.000 1.527 251 Q HN 0.970 nan 8.270 nan 0.000 0.535 252 D N -1.143 119.289 120.400 0.054 0.000 3.039 252 D HA -0.226 4.414 4.640 -0.000 0.000 0.222 252 D C 0.654 176.964 176.300 0.016 0.000 1.179 252 D CA 2.085 56.112 54.000 0.044 0.000 0.880 252 D CB -0.439 40.373 40.800 0.020 0.000 1.115 252 D HN 0.672 nan 8.370 nan 0.000 0.416 253 K N -1.702 118.699 120.400 0.001 0.000 2.462 253 K HA 0.083 4.403 4.320 -0.000 0.000 0.201 253 K C -0.187 176.282 176.600 -0.218 0.000 1.268 253 K CA -0.034 56.140 56.287 -0.188 0.000 0.933 253 K CB 0.622 32.881 32.500 -0.401 0.000 1.162 253 K HN 0.112 nan 8.250 nan 0.000 0.527 254 Y N 0.656 121.056 120.300 0.167 0.000 2.524 254 Y HA 0.489 5.039 4.550 -0.000 0.000 0.344 254 Y C -0.236 175.802 175.900 0.231 0.000 1.012 254 Y CA -1.011 57.211 58.100 0.203 0.000 1.068 254 Y CB 1.751 40.362 38.460 0.251 0.000 1.249 254 Y HN -0.233 nan 8.280 nan 0.000 0.468 255 R N 1.801 122.530 120.500 0.381 0.000 2.732 255 R HA 0.698 5.038 4.340 -0.000 0.000 0.278 255 R C -1.614 174.886 176.300 0.332 0.000 0.976 255 R CA -0.866 55.396 56.100 0.270 0.000 0.963 255 R CB 1.715 32.101 30.300 0.144 0.000 1.150 255 R HN 0.661 nan 8.270 nan 0.000 0.478 256 F N 0.119 120.135 119.950 0.111 0.000 2.645 256 F HA 0.686 5.212 4.527 -0.000 0.000 0.310 256 F C -1.955 173.857 175.800 0.019 0.000 1.102 256 F CA -1.383 56.642 58.000 0.041 0.000 0.952 256 F CB 1.214 40.206 39.000 -0.014 0.000 1.326 256 F HN 0.296 nan 8.300 nan 0.000 0.456 257 L N 2.703 123.962 121.223 0.060 0.000 2.436 257 L HA 0.818 5.158 4.340 -0.000 0.000 0.268 257 L C -1.746 175.055 176.870 -0.115 0.000 0.974 257 L CA -0.649 54.141 54.840 -0.082 0.000 0.826 257 L CB 2.242 44.236 42.059 -0.108 0.000 1.291 257 L HN 0.665 nan 8.230 nan 0.000 0.406 258 V N 6.029 125.776 119.914 -0.279 0.000 2.398 258 V HA 0.559 4.679 4.120 -0.000 0.000 0.286 258 V C 0.011 175.897 176.094 -0.347 0.000 1.026 258 V CA -0.425 61.597 62.300 -0.463 0.000 0.868 258 V CB 1.294 32.428 31.823 -1.149 0.000 0.982 258 V HN 0.661 nan 8.190 nan 0.000 0.443 259 L N 5.444 126.543 121.223 -0.206 0.000 2.283 259 L HA 0.634 4.973 4.340 -0.000 0.000 0.259 259 L C -2.551 174.360 176.870 0.068 0.000 1.027 259 L CA -2.269 52.510 54.840 -0.102 0.000 0.828 259 L CB 2.910 44.898 42.059 -0.119 0.000 1.380 259 L HN 0.386 nan 8.230 nan 0.000 0.425 260 P HA 0.010 nan 4.420 nan 0.000 0.272 260 P C -0.490 176.747 177.300 -0.105 0.000 1.223 260 P CA -0.227 62.853 63.100 -0.033 0.000 0.784 260 P CB 0.621 32.289 31.700 -0.053 0.000 0.923 261 S N 1.336 116.921 115.700 -0.192 0.000 2.784 261 S HA -0.046 4.424 4.470 -0.000 0.000 0.322 261 S C 1.390 175.923 174.600 -0.111 0.000 1.234 261 S CA -0.008 58.108 58.200 -0.141 0.000 1.064 261 S CB -0.732 62.378 63.200 -0.151 0.000 0.787 261 S HN 0.291 nan 8.310 nan 0.000 0.506 262 L N 5.224 126.361 121.223 -0.144 0.000 2.131 262 L HA 0.230 4.570 4.340 -0.000 0.000 0.206 262 L C 1.751 178.623 176.870 0.002 0.000 1.087 262 L CA 0.724 55.465 54.840 -0.165 0.000 0.767 262 L CB -1.011 40.711 42.059 -0.562 0.000 0.917 262 L HN 1.003 nan 8.230 nan 0.000 0.441 263 G N 0.067 108.874 108.800 0.012 0.000 2.481 263 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.230 263 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.230 263 G C -0.334 174.680 174.900 0.190 0.000 1.210 263 G CA -0.480 44.666 45.100 0.076 0.000 0.936 263 G HN 0.189 nan 8.290 nan 0.000 0.583 264 R N 0.370 120.966 120.500 0.161 0.000 2.664 264 R HA 0.642 4.982 4.340 -0.000 0.000 0.286 264 R C 0.708 176.988 176.300 -0.033 0.000 0.967 264 R CA -0.004 56.161 56.100 0.109 0.000 0.933 264 R CB 1.697 31.998 30.300 0.001 0.000 1.146 264 R HN 1.006 nan 8.270 nan 0.000 0.468 265 S N 1.312 116.840 115.700 -0.286 0.000 2.579 265 S HA -0.005 4.465 4.470 -0.000 0.000 0.275 265 S C 1.100 175.432 174.600 -0.448 0.000 1.345 265 S CA -0.618 57.140 58.200 -0.736 0.000 1.031 265 S CB 0.750 63.523 63.200 -0.712 0.000 0.892 265 S HN 0.608 nan 8.310 nan 0.000 0.529 266 L N 1.313 122.233 121.223 -0.506 0.000 2.131 266 L HA -0.030 4.309 4.340 -0.000 0.000 0.210 266 L C 2.672 179.289 176.870 -0.422 0.000 1.092 266 L CA 1.882 56.438 54.840 -0.472 0.000 0.759 266 L CB -1.047 40.632 42.059 -0.633 0.000 0.903 266 L HN 0.955 nan 8.230 nan 0.000 0.435 267 Q N -0.500 119.077 119.800 -0.372 0.000 2.084 267 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 267 Q C 2.418 178.315 176.000 -0.172 0.000 0.978 267 Q CA 2.100 57.757 55.803 -0.244 0.000 0.844 267 Q CB -0.372 28.256 28.738 -0.183 0.000 0.898 267 Q HN 0.727 nan 8.270 nan 0.000 0.426 268 S N -0.610 114.987 115.700 -0.171 0.000 2.399 268 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 268 S C 2.049 176.594 174.600 -0.091 0.000 1.022 268 S CA 1.040 59.175 58.200 -0.108 0.000 0.983 268 S CB -0.672 62.471 63.200 -0.095 0.000 0.803 268 S HN 0.459 nan 8.310 nan 0.000 0.480 269 A N 2.270 125.010 122.820 -0.133 0.000 1.855 269 A HA 0.153 4.472 4.320 -0.000 0.000 0.215 269 A C 2.335 179.872 177.584 -0.078 0.000 1.191 269 A CA 1.409 53.377 52.037 -0.114 0.000 0.613 269 A CB -0.965 17.938 19.000 -0.162 0.000 0.829 269 A HN 0.516 nan 8.150 nan 0.000 0.442 270 L N -0.315 120.844 121.223 -0.106 0.000 2.042 270 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 270 L C 2.118 179.067 176.870 0.131 0.000 1.076 270 L CA 1.562 56.394 54.840 -0.014 0.000 0.749 270 L CB -0.691 41.332 42.059 -0.061 0.000 0.893 270 L HN 0.328 nan 8.230 nan 0.000 0.432 271 D N -0.453 119.979 120.400 0.054 0.000 2.117 271 D HA -0.153 4.486 4.640 -0.000 0.000 0.197 271 D C 2.148 178.569 176.300 0.202 0.000 0.987 271 D CA 1.795 55.849 54.000 0.090 0.000 0.829 271 D CB -0.141 40.658 40.800 -0.003 0.000 0.961 271 D HN 0.366 nan 8.370 nan 0.000 0.460 272 V N -1.792 118.177 119.914 0.092 0.000 3.235 272 V HA 0.110 4.230 4.120 -0.000 0.000 0.259 272 V C 1.026 177.128 176.094 0.013 0.000 1.133 272 V CA 0.049 62.379 62.300 0.050 0.000 1.128 272 V CB -0.064 31.765 31.823 0.009 0.000 0.757 272 V HN -0.016 nan 8.190 nan 0.000 0.469 273 S N 2.881 118.593 115.700 0.020 0.000 2.572 273 S HA 0.298 4.767 4.470 -0.000 0.000 0.279 273 S C -2.186 172.337 174.600 -0.128 0.000 1.341 273 S CA -0.822 57.357 58.200 -0.036 0.000 1.043 273 S CB 0.408 63.598 63.200 -0.017 0.000 0.887 273 S HN 0.560 nan 8.310 nan 0.000 0.516 274 P HA 0.231 nan 4.420 nan 0.000 0.271 274 P C 0.283 177.482 177.300 -0.168 0.000 1.226 274 P CA 0.613 63.622 63.100 -0.152 0.000 0.765 274 P CB 0.252 31.899 31.700 -0.088 0.000 0.835 275 K N 3.281 123.525 120.400 -0.261 0.000 3.349 275 K HA -0.231 4.088 4.320 -0.000 0.000 0.310 275 K C 0.777 177.322 176.600 -0.092 0.000 1.267 275 K CA 1.627 57.808 56.287 -0.178 0.000 0.920 275 K CB -3.224 29.242 32.500 -0.056 0.000 1.240 275 K HN 0.832 nan 8.250 nan 0.000 0.453 276 H N -3.282 115.805 119.070 0.028 0.000 2.713 276 H HA -0.131 4.424 4.556 -0.000 0.000 0.311 276 H C 0.453 175.810 175.328 0.049 0.000 1.175 276 H CA 1.389 57.457 56.048 0.034 0.000 1.143 276 H CB -2.778 27.018 29.762 0.057 0.000 1.434 276 H HN 1.757 nan 8.280 nan 0.000 0.418 277 V N -2.501 117.467 119.914 0.090 0.000 3.001 277 V HA 0.767 4.887 4.120 -0.000 0.000 0.314 277 V C 0.399 176.504 176.094 0.017 0.000 1.099 277 V CA -1.252 61.093 62.300 0.075 0.000 0.989 277 V CB 3.330 35.189 31.823 0.060 0.000 1.040 277 V HN 0.119 nan 8.190 nan 0.000 0.434 278 L N 2.334 123.561 121.223 0.007 0.000 2.332 278 L HA 0.676 5.016 4.340 -0.000 0.000 0.269 278 L C 0.889 177.743 176.870 -0.027 0.000 1.016 278 L CA -0.586 54.234 54.840 -0.033 0.000 0.809 278 L CB 1.972 43.985 42.059 -0.077 0.000 1.280 278 L HN 1.022 nan 8.230 nan 0.000 0.447 279 S N -0.869 114.811 115.700 -0.033 0.000 2.573 279 S HA -0.013 4.457 4.470 -0.000 0.000 0.277 279 S C 0.861 175.445 174.600 -0.026 0.000 1.346 279 S CA -0.243 57.941 58.200 -0.027 0.000 1.034 279 S CB 1.008 64.193 63.200 -0.025 0.000 0.879 279 S HN 0.797 nan 8.310 nan 0.000 0.528 280 E N 1.331 121.516 120.200 -0.024 0.000 2.097 280 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 280 E C 2.300 178.893 176.600 -0.011 0.000 1.000 280 E CA 1.166 57.553 56.400 -0.021 0.000 0.804 280 E CB -0.125 29.572 29.700 -0.005 0.000 0.740 280 E HN 0.718 nan 8.360 nan 0.000 0.454 281 R N 0.514 121.007 120.500 -0.011 0.000 2.083 281 R HA -0.124 4.215 4.340 -0.000 0.000 0.237 281 R C 2.157 178.444 176.300 -0.022 0.000 1.137 281 R CA 2.016 58.108 56.100 -0.013 0.000 0.951 281 R CB -0.587 29.706 30.300 -0.012 0.000 0.851 281 R HN 0.077 nan 8.270 nan 0.000 0.434 282 S N 0.396 116.078 115.700 -0.030 0.000 2.368 282 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 282 S C 2.038 176.618 174.600 -0.034 0.000 1.029 282 S CA 1.190 59.361 58.200 -0.048 0.000 0.988 282 S CB -0.153 63.005 63.200 -0.070 0.000 0.838 282 S HN 0.174 nan 8.310 nan 0.000 0.462 283 V N 2.111 122.029 119.914 0.007 0.000 2.295 283 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 283 V C 2.132 178.266 176.094 0.065 0.000 1.049 283 V CA 1.605 63.966 62.300 0.101 0.000 1.024 283 V CB -0.625 31.270 31.823 0.120 0.000 0.648 283 V HN 0.423 nan 8.190 nan 0.000 0.447 284 L N -0.882 120.348 121.223 0.011 0.000 2.156 284 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 284 L C 2.621 179.475 176.870 -0.028 0.000 1.095 284 L CA 1.295 56.129 54.840 -0.010 0.000 0.770 284 L CB -0.572 41.483 42.059 -0.007 0.000 0.914 284 L HN 0.366 nan 8.230 nan 0.000 0.439 285 Q N -0.420 119.354 119.800 -0.042 0.000 2.030 285 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 285 Q C 2.388 178.323 176.000 -0.108 0.000 0.986 285 Q CA 1.738 57.488 55.803 -0.090 0.000 0.843 285 Q CB -0.282 28.403 28.738 -0.089 0.000 0.904 285 Q HN 0.318 nan 8.270 nan 0.000 0.420 286 V N 0.933 120.811 119.914 -0.061 0.000 2.332 286 V HA -0.303 3.816 4.120 -0.000 0.000 0.248 286 V C 2.237 178.336 176.094 0.009 0.000 1.055 286 V CA 1.913 64.191 62.300 -0.038 0.000 1.038 286 V CB -0.972 30.831 31.823 -0.034 0.000 0.651 286 V HN 0.430 nan 8.190 nan 0.000 0.450 287 A N -1.323 121.519 122.820 0.037 0.000 1.930 287 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 287 A C 2.340 179.922 177.584 -0.003 0.000 1.175 287 A CA 2.031 54.072 52.037 0.007 0.000 0.627 287 A CB -1.008 17.950 19.000 -0.070 0.000 0.815 287 A HN 0.595 nan 8.150 nan 0.000 0.443 288 C N -0.954 118.332 119.300 -0.024 0.000 2.429 288 C HA -0.068 4.392 4.460 -0.000 0.000 0.277 288 C C 2.850 177.816 174.990 -0.040 0.000 1.262 288 C CA 1.067 60.075 59.018 -0.017 0.000 1.733 288 C CB -1.306 26.402 27.740 -0.052 0.000 2.010 288 C HN 0.623 nan 8.230 nan 0.000 0.483 289 R N 0.516 120.931 120.500 -0.143 0.000 2.091 289 R HA -0.113 4.226 4.340 -0.000 0.000 0.238 289 R C 2.041 178.361 176.300 0.034 0.000 1.136 289 R CA 1.287 57.325 56.100 -0.102 0.000 0.959 289 R CB -0.425 29.786 30.300 -0.149 0.000 0.856 289 R HN 0.526 nan 8.270 nan 0.000 0.437 290 L N 0.441 121.678 121.223 0.023 0.000 2.093 290 L HA -0.165 4.174 4.340 -0.000 0.000 0.208 290 L C 2.329 179.235 176.870 0.059 0.000 1.085 290 L CA 1.016 55.877 54.840 0.034 0.000 0.755 290 L CB -0.365 41.709 42.059 0.025 0.000 0.904 290 L HN 0.209 nan 8.230 nan 0.000 0.435 291 L N -0.389 120.894 121.223 0.099 0.000 2.042 291 L HA -0.260 4.079 4.340 -0.000 0.000 0.210 291 L C 2.227 179.163 176.870 0.109 0.000 1.076 291 L CA 1.197 56.139 54.840 0.170 0.000 0.749 291 L CB -0.618 41.581 42.059 0.233 0.000 0.893 291 L HN 0.319 nan 8.230 nan 0.000 0.432 292 D N 0.024 120.495 120.400 0.117 0.000 2.117 292 D HA -0.139 4.500 4.640 -0.000 0.000 0.198 292 D C 2.219 178.558 176.300 0.066 0.000 0.982 292 D CA 1.494 55.573 54.000 0.133 0.000 0.828 292 D CB -0.087 40.863 40.800 0.249 0.000 0.967 292 D HN 0.314 nan 8.370 nan 0.000 0.464 293 A N 0.729 123.582 122.820 0.055 0.000 1.873 293 A HA -0.088 4.231 4.320 -0.000 0.000 0.215 293 A C 2.394 179.956 177.584 -0.037 0.000 1.186 293 A CA 0.838 52.891 52.037 0.025 0.000 0.616 293 A CB -0.795 18.241 19.000 0.059 0.000 0.823 293 A HN 0.185 nan 8.150 nan 0.000 0.442 294 L N -0.770 120.386 121.223 -0.112 0.000 2.046 294 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 294 L C 2.654 179.123 176.870 -0.667 0.000 1.077 294 L CA 1.868 56.485 54.840 -0.372 0.000 0.747 294 L CB -0.596 41.317 42.059 -0.243 0.000 0.896 294 L HN 0.576 nan 8.230 nan 0.000 0.432 295 E N 0.280 120.208 120.200 -0.454 0.000 2.085 295 E HA -0.291 4.058 4.350 -0.000 0.000 0.194 295 E C 2.153 178.480 176.600 -0.454 0.000 0.994 295 E CA 1.540 57.572 56.400 -0.612 0.000 0.801 295 E CB -0.156 29.118 29.700 -0.710 0.000 0.743 295 E HN 0.394 nan 8.360 nan 0.000 0.453 296 F N 1.252 120.801 119.950 -0.668 0.000 2.095 296 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 296 F C 1.836 177.226 175.800 -0.683 0.000 1.104 296 F CA 1.512 58.770 58.000 -1.236 0.000 1.232 296 F CB -0.222 38.030 39.000 -1.247 0.000 0.987 296 F HN -0.005 nan 8.300 nan 0.000 0.475 297 L N -0.398 120.570 121.223 -0.426 0.000 2.017 297 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 297 L C 2.557 179.394 176.870 -0.056 0.000 1.073 297 L CA 1.937 56.642 54.840 -0.225 0.000 0.745 297 L CB -1.233 40.841 42.059 0.024 0.000 0.894 297 L HN 0.236 nan 8.230 nan 0.000 0.432 298 H N -0.679 118.365 119.070 -0.043 0.000 2.387 298 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 298 H C 1.857 177.258 175.328 0.120 0.000 1.090 298 H CA 0.699 56.819 56.048 0.121 0.000 1.332 298 H CB 0.252 30.094 29.762 0.133 0.000 1.386 298 H HN 0.271 nan 8.280 nan 0.000 0.516 299 E N 0.526 120.746 120.200 0.032 0.000 2.482 299 E HA -0.016 4.334 4.350 -0.000 0.000 0.196 299 E C 0.289 176.830 176.600 -0.097 0.000 1.047 299 E CA 0.365 56.782 56.400 0.027 0.000 0.869 299 E CB 0.106 29.888 29.700 0.137 0.000 0.836 299 E HN 0.515 nan 8.360 nan 0.000 0.520 300 N N 0.898 119.442 118.700 -0.260 0.000 2.480 300 N HA 0.061 4.800 4.740 -0.000 0.000 0.281 300 N C -0.548 174.916 175.510 -0.077 0.000 1.381 300 N CA 0.042 52.936 53.050 -0.260 0.000 0.903 300 N CB 0.951 39.073 38.487 -0.610 0.000 1.274 300 N HN 0.113 nan 8.380 nan 0.000 0.505 301 E N -1.059 119.103 120.200 -0.064 0.000 4.129 301 E HA -0.228 4.122 4.350 -0.000 0.000 0.354 301 E C -0.869 175.603 176.600 -0.214 0.000 0.673 301 E CA 0.984 57.226 56.400 -0.264 0.000 1.347 301 E CB -1.227 28.261 29.700 -0.354 0.000 1.722 301 E HN 0.410 nan 8.360 nan 0.000 0.410 302 Y N -0.289 120.128 120.300 0.195 0.000 2.524 302 Y HA 0.515 5.065 4.550 -0.000 0.000 0.344 302 Y C 0.390 176.512 175.900 0.371 0.000 1.012 302 Y CA -0.777 57.481 58.100 0.264 0.000 1.068 302 Y CB 1.689 40.250 38.460 0.167 0.000 1.249 302 Y HN -0.040 nan 8.280 nan 0.000 0.468 303 V N -0.469 119.721 119.914 0.461 0.000 2.850 303 V HA 0.335 4.455 4.120 -0.000 0.000 0.315 303 V C 0.769 177.032 176.094 0.282 0.000 1.064 303 V CA -0.487 62.017 62.300 0.340 0.000 0.979 303 V CB 1.700 33.606 31.823 0.138 0.000 1.039 303 V HN 1.011 nan 8.190 nan 0.000 0.452 304 H N 2.236 121.396 119.070 0.151 0.000 2.326 304 H HA 0.045 4.601 4.556 -0.000 0.000 0.301 304 H C 1.744 177.127 175.328 0.091 0.000 1.081 304 H CA 2.630 58.707 56.048 0.049 0.000 1.334 304 H CB 0.245 29.991 29.762 -0.027 0.000 1.385 304 H HN 1.375 nan 8.280 nan 0.000 0.504 305 G N 0.632 109.566 108.800 0.224 0.000 2.253 305 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.251 305 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.251 305 G C 0.372 175.344 174.900 0.120 0.000 0.998 305 G CA 0.621 45.822 45.100 0.167 0.000 0.621 305 G HN 0.605 nan 8.290 nan 0.000 0.524 306 N N -0.398 118.498 118.700 0.327 0.000 2.635 306 N HA 0.324 5.064 4.740 -0.000 0.000 0.252 306 N C -0.270 175.330 175.510 0.151 0.000 1.589 306 N CA -0.006 53.127 53.050 0.139 0.000 0.828 306 N CB 0.709 39.137 38.487 -0.097 0.000 1.403 306 N HN 0.252 nan 8.380 nan 0.000 0.518 307 V N 1.736 121.650 119.914 0.001 0.000 2.450 307 V HA 0.359 4.479 4.120 -0.000 0.000 0.281 307 V C 0.653 176.649 176.094 -0.163 0.000 1.019 307 V CA 0.546 62.715 62.300 -0.217 0.000 1.062 307 V CB 0.209 31.925 31.823 -0.179 0.000 0.979 307 V HN 0.620 nan 8.190 nan 0.000 0.477 308 T N 1.738 116.179 114.554 -0.188 0.000 2.802 308 T HA 0.608 4.957 4.350 -0.000 0.000 0.311 308 T C 0.675 175.307 174.700 -0.115 0.000 1.405 308 T CA -0.079 61.857 62.100 -0.272 0.000 1.016 308 T CB 1.809 70.537 68.868 -0.233 0.000 1.352 308 T HN 0.574 nan 8.240 nan 0.000 0.498 309 A N 0.353 123.142 122.820 -0.051 0.000 2.019 309 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 309 A C 1.891 179.294 177.584 -0.301 0.000 1.164 309 A CA 1.597 53.514 52.037 -0.200 0.000 0.644 309 A CB -0.935 17.864 19.000 -0.336 0.000 0.805 309 A HN 0.912 nan 8.150 nan 0.000 0.449 310 E N 0.002 120.074 120.200 -0.213 0.000 2.268 310 E HA -0.107 4.242 4.350 -0.000 0.000 0.195 310 E C 0.562 177.009 176.600 -0.255 0.000 0.995 310 E CA 0.693 56.956 56.400 -0.229 0.000 0.836 310 E CB -0.143 29.509 29.700 -0.080 0.000 0.763 310 E HN 0.532 nan 8.360 nan 0.000 0.491 311 N N 0.422 119.028 118.700 -0.156 0.000 2.270 311 N HA 0.139 4.878 4.740 -0.000 0.000 0.198 311 N C -0.093 175.387 175.510 -0.051 0.000 1.117 311 N CA 0.318 53.362 53.050 -0.010 0.000 0.845 311 N CB 0.763 39.260 38.487 0.017 0.000 0.980 311 N HN 0.125 nan 8.380 nan 0.000 0.486 312 I N 0.470 120.860 120.570 -0.300 0.000 2.404 312 I HA 0.351 4.520 4.170 -0.000 0.000 0.293 312 I C -0.886 174.944 176.117 -0.478 0.000 0.992 312 I CA -0.643 60.517 61.300 -0.233 0.000 1.149 312 I CB 1.135 38.992 38.000 -0.238 0.000 1.315 312 I HN -0.251 nan 8.210 nan 0.000 0.446 313 F N 4.982 124.880 119.950 -0.087 0.000 2.540 313 F HA 0.603 5.129 4.527 -0.000 0.000 0.317 313 F C -0.386 175.373 175.800 -0.070 0.000 1.104 313 F CA -0.877 57.078 58.000 -0.075 0.000 0.913 313 F CB 2.084 41.058 39.000 -0.044 0.000 1.170 313 F HN -0.035 nan 8.300 nan 0.000 0.450 314 V N 1.728 121.683 119.914 0.069 0.000 2.540 314 V HA 0.256 4.376 4.120 -0.000 0.000 0.302 314 V C -0.736 175.379 176.094 0.036 0.000 1.035 314 V CA -0.902 61.410 62.300 0.019 0.000 0.873 314 V CB 1.801 33.592 31.823 -0.052 0.000 0.992 314 V HN 0.615 nan 8.190 nan 0.000 0.428 315 D N 7.181 127.597 120.400 0.028 0.000 2.358 315 D HA 0.176 4.816 4.640 -0.000 0.000 0.258 315 D C -1.293 175.006 176.300 -0.002 0.000 1.223 315 D CA -1.821 52.186 54.000 0.013 0.000 0.886 315 D CB 1.955 42.757 40.800 0.003 0.000 1.120 315 D HN 0.252 nan 8.370 nan 0.000 0.482 316 P HA -0.086 nan 4.420 nan 0.000 0.223 316 P C 0.606 177.899 177.300 -0.012 0.000 1.151 316 P CA 0.689 63.781 63.100 -0.012 0.000 0.787 316 P CB 0.508 32.200 31.700 -0.012 0.000 0.788 317 E N -0.184 120.009 120.200 -0.012 0.000 2.371 317 E HA -0.013 4.336 4.350 -0.000 0.000 0.194 317 E C 0.149 176.743 176.600 -0.010 0.000 1.012 317 E CA 0.807 57.200 56.400 -0.012 0.000 0.860 317 E CB -0.163 29.527 29.700 -0.016 0.000 0.811 317 E HN 0.280 nan 8.360 nan 0.000 0.502 318 D N -0.052 120.343 120.400 -0.008 0.000 2.362 318 D HA 0.036 4.675 4.640 -0.000 0.000 0.228 318 D C -0.051 176.250 176.300 0.002 0.000 1.326 318 D CA -0.078 53.921 54.000 -0.002 0.000 0.927 318 D CB 0.217 41.016 40.800 -0.002 0.000 1.501 318 D HN -0.270 nan 8.370 nan 0.000 0.519 319 Q N 0.780 120.579 119.800 -0.001 0.000 2.482 319 Q HA -0.008 4.332 4.340 -0.000 0.000 0.209 319 Q C 1.439 177.444 176.000 0.008 0.000 0.961 319 Q CA 0.684 56.484 55.803 -0.005 0.000 0.945 319 Q CB 0.276 29.003 28.738 -0.018 0.000 1.012 319 Q HN 0.518 nan 8.270 nan 0.000 0.515 320 S N -0.344 115.370 115.700 0.024 0.000 2.522 320 S HA -0.014 4.456 4.470 -0.000 0.000 0.227 320 S C 0.696 175.338 174.600 0.071 0.000 0.986 320 S CA 0.030 58.261 58.200 0.053 0.000 0.929 320 S CB 0.256 63.491 63.200 0.060 0.000 0.769 320 S HN 0.128 nan 8.310 nan 0.000 0.529 321 Q N 1.835 121.663 119.800 0.046 0.000 2.360 321 Q HA 0.523 4.863 4.340 -0.000 0.000 0.254 321 Q C -1.201 174.831 176.000 0.054 0.000 0.975 321 Q CA -0.210 55.623 55.803 0.051 0.000 0.912 321 Q CB 1.564 30.319 28.738 0.028 0.000 1.212 321 Q HN 0.226 nan 8.270 nan 0.000 0.452 322 V N 2.577 122.536 119.914 0.076 0.000 2.531 322 V HA 0.488 4.608 4.120 -0.000 0.000 0.301 322 V C -0.257 175.893 176.094 0.095 0.000 1.034 322 V CA -0.592 61.748 62.300 0.066 0.000 0.865 322 V CB 2.171 34.014 31.823 0.032 0.000 0.995 322 V HN 0.668 nan 8.190 nan 0.000 0.424 323 T N 5.599 120.224 114.554 0.120 0.000 2.824 323 T HA 0.547 4.897 4.350 -0.000 0.000 0.282 323 T C -0.655 174.146 174.700 0.168 0.000 0.993 323 T CA -0.399 61.790 62.100 0.149 0.000 0.967 323 T CB 1.682 70.640 68.868 0.149 0.000 0.960 323 T HN 0.431 nan 8.240 nan 0.000 0.441 324 L N 3.883 125.191 121.223 0.141 0.000 2.278 324 L HA 0.746 5.086 4.340 -0.000 0.000 0.287 324 L C 0.041 176.973 176.870 0.103 0.000 1.072 324 L CA 0.144 55.025 54.840 0.067 0.000 0.819 324 L CB -0.533 41.534 42.059 0.013 0.000 1.176 324 L HN 0.865 nan 8.230 nan 0.000 0.435 325 A N 3.349 126.207 122.820 0.062 0.000 3.042 325 A HA 0.792 5.112 4.320 -0.000 0.000 0.229 325 A C 0.648 178.167 177.584 -0.107 0.000 1.185 325 A CA -0.348 51.726 52.037 0.062 0.000 0.844 325 A CB -0.025 19.084 19.000 0.181 0.000 1.403 325 A HN 1.697 nan 8.150 nan 0.000 0.555 326 G N -1.780 107.063 108.800 0.073 0.000 2.367 326 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.295 326 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.295 326 G C -0.147 174.683 174.900 -0.115 0.000 1.019 326 G CA 0.773 45.926 45.100 0.088 0.000 1.224 326 G HN 0.805 nan 8.290 nan 0.000 0.510 327 Y N -0.028 120.235 120.300 -0.062 0.000 2.496 327 Y HA 0.300 4.850 4.550 -0.000 0.000 0.313 327 Y C 2.485 178.219 175.900 -0.277 0.000 1.184 327 Y CA 0.326 58.188 58.100 -0.397 0.000 1.275 327 Y CB 0.245 38.328 38.460 -0.630 0.000 1.103 327 Y HN 0.406 nan 8.280 nan 0.000 0.513 328 G N -0.186 108.573 108.800 -0.067 0.000 2.485 328 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.221 328 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.221 328 G C 1.007 175.647 174.900 -0.433 0.000 1.115 328 G CA 0.896 45.849 45.100 -0.245 0.000 0.751 328 G HN 0.440 nan 8.290 nan 0.000 0.567 329 F N 1.150 121.047 119.950 -0.088 0.000 2.653 329 F HA 0.569 5.096 4.527 -0.000 0.000 0.304 329 F C 1.569 177.362 175.800 -0.011 0.000 1.092 329 F CA -0.839 57.141 58.000 -0.032 0.000 1.279 329 F CB 0.249 39.237 39.000 -0.020 0.000 1.044 329 F HN 0.137 nan 8.300 nan 0.000 0.564 330 A N 0.989 123.821 122.820 0.020 0.000 2.540 330 A HA 0.260 4.580 4.320 -0.000 0.000 0.239 330 A C -0.862 176.935 177.584 0.355 0.000 1.061 330 A CA 0.382 52.445 52.037 0.043 0.000 0.758 330 A CB -0.221 18.571 19.000 -0.346 0.000 0.991 330 A HN 0.295 nan 8.150 nan 0.000 0.502 331 F N 2.103 122.224 119.950 0.285 0.000 2.539 331 F HA 0.504 5.031 4.527 -0.000 0.000 0.318 331 F C 0.302 176.139 175.800 0.062 0.000 1.135 331 F CA -0.860 57.254 58.000 0.190 0.000 0.915 331 F CB 1.692 40.768 39.000 0.128 0.000 1.176 331 F HN 0.608 nan 8.300 nan 0.000 0.440 332 R N 5.611 125.525 120.500 -0.978 0.000 2.893 332 R HA 0.078 4.418 4.340 -0.000 0.000 0.243 332 R C 0.202 175.818 176.300 -1.139 0.000 1.481 332 R CA -0.058 55.292 56.100 -1.250 0.000 1.250 332 R CB -0.333 29.268 30.300 -1.165 0.000 1.213 332 R HN 0.847 nan 8.270 nan 0.000 0.609 333 Y N 0.128 119.948 120.300 -0.799 0.000 2.509 333 Y HA 0.063 4.613 4.550 -0.000 0.000 0.293 333 Y C 0.590 176.199 175.900 -0.484 0.000 1.133 333 Y CA -0.396 57.408 58.100 -0.493 0.000 1.283 333 Y CB 0.139 38.475 38.460 -0.207 0.000 1.001 333 Y HN 0.300 nan 8.280 nan 0.000 0.555 334 C N 4.452 122.984 119.300 -1.281 0.000 3.471 334 C HA 0.433 4.893 4.460 -0.000 0.000 0.191 334 C C -2.666 171.957 174.990 -0.612 0.000 1.480 334 C CA -2.164 56.236 59.018 -1.031 0.000 1.281 334 C CB -0.922 25.948 27.740 -1.450 0.000 1.898 334 C HN 0.235 nan 8.230 nan 0.000 0.533 335 P HA 0.139 nan 4.420 nan 0.000 0.267 335 P C 0.485 177.652 177.300 -0.221 0.000 1.209 335 P CA 1.398 64.301 63.100 -0.329 0.000 0.763 335 P CB 0.704 32.241 31.700 -0.272 0.000 0.816 336 S N 2.699 118.292 115.700 -0.179 0.000 3.549 336 S HA -0.172 4.298 4.470 -0.000 0.000 0.366 336 S C 1.280 175.820 174.600 -0.101 0.000 1.012 336 S CA 1.197 59.329 58.200 -0.114 0.000 1.141 336 S CB -2.159 60.991 63.200 -0.083 0.000 0.910 336 S HN 1.080 nan 8.310 nan 0.000 0.471 337 G N -0.923 107.798 108.800 -0.133 0.000 2.168 337 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.263 337 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.263 337 G C -0.103 174.750 174.900 -0.078 0.000 0.977 337 G CA 0.962 46.004 45.100 -0.097 0.000 0.659 337 G HN 1.606 nan 8.290 nan 0.000 0.533 338 K N 0.932 121.268 120.400 -0.107 0.000 2.347 338 K HA 0.607 4.926 4.320 -0.000 0.000 0.262 338 K C 0.138 176.698 176.600 -0.066 0.000 1.052 338 K CA -0.518 55.738 56.287 -0.051 0.000 0.946 338 K CB 0.472 32.946 32.500 -0.043 0.000 1.220 338 K HN 0.561 nan 8.250 nan 0.000 0.450 339 H N 2.009 121.030 119.070 -0.081 0.000 2.886 339 H HA 0.111 4.666 4.556 -0.000 0.000 0.329 339 H C 0.348 175.695 175.328 0.032 0.000 1.044 339 H CA 0.408 56.423 56.048 -0.056 0.000 1.456 339 H CB 1.231 31.009 29.762 0.027 0.000 1.464 339 H HN 0.449 nan 8.280 nan 0.000 0.573 340 V N 4.425 124.392 119.914 0.089 0.000 2.843 340 V HA 0.095 4.215 4.120 -0.000 0.000 0.305 340 V C 0.195 176.604 176.094 0.526 0.000 1.120 340 V CA 0.326 62.795 62.300 0.282 0.000 1.254 340 V CB 0.027 32.051 31.823 0.334 0.000 0.901 340 V HN 0.922 nan 8.190 nan 0.000 0.503 341 A N 5.915 128.953 122.820 0.363 0.000 2.354 341 A HA 0.393 4.713 4.320 -0.000 0.000 0.269 341 A C -0.481 177.293 177.584 0.316 0.000 1.109 341 A CA -0.470 51.763 52.037 0.326 0.000 0.800 341 A CB 0.079 19.184 19.000 0.176 0.000 1.045 341 A HN 1.110 nan 8.150 nan 0.000 0.489 342 Y N 2.897 123.235 120.300 0.063 0.000 2.697 342 Y HA 0.374 4.923 4.550 -0.000 0.000 0.349 342 Y C -0.551 175.234 175.900 -0.192 0.000 1.120 342 Y CA 0.660 58.523 58.100 -0.394 0.000 1.468 342 Y CB 0.182 38.273 38.460 -0.614 0.000 1.182 342 Y HN 0.315 nan 8.280 nan 0.000 0.525 343 V N 6.999 126.576 119.914 -0.562 0.000 2.498 343 V HA 0.142 4.262 4.120 -0.000 0.000 0.283 343 V C -0.467 175.337 176.094 -0.482 0.000 1.015 343 V CA -1.165 60.907 62.300 -0.379 0.000 0.867 343 V CB 1.277 33.016 31.823 -0.139 0.000 1.025 343 V HN 0.699 nan 8.190 nan 0.000 0.441 344 E N 2.644 122.526 120.200 -0.530 0.000 2.413 344 E HA 0.356 4.705 4.350 -0.000 0.000 0.263 344 E C 1.317 177.798 176.600 -0.198 0.000 1.015 344 E CA 0.849 57.038 56.400 -0.352 0.000 0.916 344 E CB 0.660 30.233 29.700 -0.212 0.000 0.947 344 E HN 1.073 nan 8.360 nan 0.000 0.440 345 G N 2.304 111.004 108.800 -0.167 0.000 2.166 345 G HA2 -0.385 3.574 3.960 -0.000 0.000 0.260 345 G HA3 -0.385 3.574 3.960 -0.000 0.000 0.260 345 G C 0.979 175.818 174.900 -0.100 0.000 0.986 345 G CA 0.825 45.856 45.100 -0.116 0.000 0.683 345 G HN 0.607 nan 8.290 nan 0.000 0.527 346 S N -1.174 114.453 115.700 -0.122 0.000 2.453 346 S HA 0.238 4.708 4.470 -0.000 0.000 0.231 346 S C 1.175 175.738 174.600 -0.061 0.000 1.005 346 S CA 1.117 59.269 58.200 -0.080 0.000 0.949 346 S CB 0.330 63.483 63.200 -0.079 0.000 0.774 346 S HN 0.769 nan 8.310 nan 0.000 0.510 347 R N 0.086 120.534 120.500 -0.088 0.000 2.888 347 R HA 0.542 4.882 4.340 -0.000 0.000 0.264 347 R C -0.769 175.492 176.300 -0.065 0.000 1.045 347 R CA -0.737 55.324 56.100 -0.065 0.000 0.962 347 R CB 0.928 31.167 30.300 -0.101 0.000 1.210 347 R HN -0.009 nan 8.270 nan 0.000 0.479 348 S N 2.980 118.664 115.700 -0.027 0.000 2.563 348 S HA 0.050 4.520 4.470 -0.000 0.000 0.294 348 S C -1.902 172.655 174.600 -0.073 0.000 1.279 348 S CA -0.582 57.605 58.200 -0.020 0.000 1.069 348 S CB 0.194 63.420 63.200 0.043 0.000 0.828 348 S HN 0.281 nan 8.310 nan 0.000 0.497 349 P HA 0.241 nan 4.420 nan 0.000 0.276 349 P C -0.434 176.684 177.300 -0.303 0.000 1.252 349 P CA -0.179 62.702 63.100 -0.366 0.000 0.802 349 P CB 0.268 31.605 31.700 -0.606 0.000 1.035 350 H N -2.670 116.399 119.070 -0.002 0.000 2.862 350 H HA -0.114 4.442 4.556 -0.000 0.000 0.290 350 H C -0.315 174.992 175.328 -0.034 0.000 1.211 350 H CA 0.582 56.611 56.048 -0.031 0.000 1.140 350 H CB -2.265 27.533 29.762 0.061 0.000 1.341 350 H HN 0.542 nan 8.280 nan 0.000 0.392 351 E N 1.356 121.573 120.200 0.027 0.000 2.265 351 E HA 0.411 4.761 4.350 -0.000 0.000 0.272 351 E C 1.386 177.847 176.600 -0.233 0.000 1.067 351 E CA 1.147 57.600 56.400 0.089 0.000 0.900 351 E CB 1.179 30.998 29.700 0.198 0.000 1.017 351 E HN 0.688 nan 8.360 nan 0.000 0.431 352 G N 3.560 112.059 108.800 -0.501 0.000 2.434 352 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.671 352 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.671 352 G C -0.843 173.882 174.900 -0.292 0.000 1.280 352 G CA -0.798 43.791 45.100 -0.852 0.000 0.975 352 G HN 0.529 nan 8.290 nan 0.000 0.510 353 D N 0.524 120.820 120.400 -0.173 0.000 2.382 353 D HA 0.197 4.837 4.640 -0.000 0.000 0.259 353 D C 2.012 178.324 176.300 0.020 0.000 1.224 353 D CA -0.110 53.905 54.000 0.024 0.000 0.894 353 D CB 0.742 41.657 40.800 0.190 0.000 1.127 353 D HN 0.400 nan 8.370 nan 0.000 0.487 354 L N 3.305 124.528 121.223 0.001 0.000 2.129 354 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 354 L C 2.251 179.085 176.870 -0.060 0.000 1.087 354 L CA 1.118 55.950 54.840 -0.014 0.000 0.757 354 L CB -0.210 41.851 42.059 0.003 0.000 0.896 354 L HN 0.552 nan 8.230 nan 0.000 0.434 355 E N -0.344 119.780 120.200 -0.128 0.000 2.274 355 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 355 E C 1.329 177.577 176.600 -0.588 0.000 0.996 355 E CA 0.984 57.157 56.400 -0.378 0.000 0.840 355 E CB 0.225 29.514 29.700 -0.686 0.000 0.772 355 E HN 0.481 nan 8.360 nan 0.000 0.491 356 F N -0.173 119.842 119.950 0.109 0.000 2.767 356 F HA 0.246 4.773 4.527 -0.000 0.000 0.323 356 F C 0.743 176.672 175.800 0.216 0.000 1.091 356 F CA -0.680 57.449 58.000 0.216 0.000 1.192 356 F CB 0.242 39.320 39.000 0.131 0.000 1.056 356 F HN -0.076 nan 8.300 nan 0.000 0.571 357 I N -0.361 120.287 120.570 0.132 0.000 2.882 357 I HA 0.363 4.533 4.170 -0.000 0.000 0.286 357 I C 0.857 176.992 176.117 0.030 0.000 1.139 357 I CA -0.693 60.601 61.300 -0.009 0.000 1.379 357 I CB 0.672 38.534 38.000 -0.230 0.000 1.410 357 I HN 0.066 nan 8.210 nan 0.000 0.594 358 S N 5.154 120.863 115.700 0.015 0.000 2.600 358 S HA 0.198 4.667 4.470 -0.000 0.000 0.265 358 S C 1.068 175.697 174.600 0.048 0.000 1.325 358 S CA -0.744 57.500 58.200 0.073 0.000 1.002 358 S CB 1.182 64.407 63.200 0.043 0.000 0.921 358 S HN 0.755 nan 8.310 nan 0.000 0.554 359 M N 1.192 120.877 119.600 0.142 0.000 2.106 359 M HA -0.122 4.358 4.480 -0.000 0.000 0.259 359 M C 1.481 177.853 176.300 0.120 0.000 1.068 359 M CA 1.545 56.945 55.300 0.166 0.000 1.100 359 M CB -1.819 30.850 32.600 0.115 0.000 1.351 359 M HN 0.718 nan 8.290 nan 0.000 0.404 360 D N 0.422 120.887 120.400 0.108 0.000 2.116 360 D HA -0.140 4.499 4.640 -0.000 0.000 0.193 360 D C 2.274 178.571 176.300 -0.005 0.000 0.998 360 D CA 1.186 55.245 54.000 0.099 0.000 0.836 360 D CB -0.350 40.572 40.800 0.203 0.000 0.951 360 D HN 0.343 nan 8.370 nan 0.000 0.449 361 L N 0.265 121.461 121.223 -0.045 0.000 2.056 361 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 361 L C 2.503 179.271 176.870 -0.171 0.000 1.078 361 L CA 0.935 55.698 54.840 -0.129 0.000 0.749 361 L CB -0.447 41.516 42.059 -0.160 0.000 0.901 361 L HN 0.158 nan 8.230 nan 0.000 0.433 362 H N 0.805 119.838 119.070 -0.062 0.000 2.390 362 H HA -0.158 4.398 4.556 -0.000 0.000 0.298 362 H C 1.634 176.809 175.328 -0.255 0.000 1.106 362 H CA 1.288 57.286 56.048 -0.084 0.000 1.297 362 H CB -0.014 29.781 29.762 0.056 0.000 1.375 362 H HN 0.340 nan 8.280 nan 0.000 0.509 363 K N -0.215 120.163 120.400 -0.035 0.000 2.437 363 K HA 0.134 4.454 4.320 -0.000 0.000 0.198 363 K C 0.835 177.338 176.600 -0.161 0.000 1.024 363 K CA 0.406 56.640 56.287 -0.088 0.000 1.148 363 K CB 0.718 33.197 32.500 -0.036 0.000 0.860 363 K HN 0.329 nan 8.250 nan 0.000 0.515 364 G N 1.762 110.446 108.800 -0.193 0.000 2.198 364 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 364 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 364 G C 0.237 175.017 174.900 -0.201 0.000 1.025 364 G CA -0.083 44.905 45.100 -0.187 0.000 0.769 364 G HN 0.366 nan 8.290 nan 0.000 0.507 365 C N 0.357 119.525 119.300 -0.221 0.000 2.539 365 C HA 0.665 5.125 4.460 -0.000 0.000 0.392 365 C C 1.649 176.520 174.990 -0.199 0.000 1.269 365 C CA -0.141 58.725 59.018 -0.253 0.000 2.250 365 C CB 0.652 28.206 27.740 -0.310 0.000 2.584 365 C HN 0.985 nan 8.230 nan 0.000 0.589 366 G N 4.004 112.687 108.800 -0.194 0.000 2.272 366 G HA2 0.333 4.293 3.960 -0.000 0.000 0.247 366 G HA3 0.333 4.293 3.960 -0.000 0.000 0.247 366 G C -2.257 172.561 174.900 -0.138 0.000 1.272 366 G CA -0.236 44.590 45.100 -0.457 0.000 0.921 366 G HN 0.625 nan 8.290 nan 0.000 0.495 367 P HA 0.134 nan 4.420 nan 0.000 0.271 367 P C 0.151 177.490 177.300 0.064 0.000 1.216 367 P CA -0.124 62.970 63.100 -0.010 0.000 0.771 367 P CB 1.512 33.199 31.700 -0.021 0.000 0.864 368 S N 3.028 118.671 115.700 -0.095 0.000 2.776 368 S HA 0.407 4.876 4.470 -0.000 0.000 0.306 368 S C 1.327 175.652 174.600 -0.460 0.000 1.114 368 S CA -0.813 57.168 58.200 -0.366 0.000 0.973 368 S CB 1.349 64.197 63.200 -0.587 0.000 1.250 368 S HN 0.280 nan 8.310 nan 0.000 0.549 369 R N 0.652 120.747 120.500 -0.676 0.000 2.105 369 R HA -0.084 4.256 4.340 -0.000 0.000 0.239 369 R C 2.592 178.694 176.300 -0.330 0.000 1.135 369 R CA 1.825 57.473 56.100 -0.754 0.000 0.967 369 R CB -0.493 29.359 30.300 -0.746 0.000 0.861 369 R HN 0.796 nan 8.270 nan 0.000 0.442 370 R N 0.086 120.458 120.500 -0.214 0.000 2.152 370 R HA -0.005 4.334 4.340 -0.000 0.000 0.232 370 R C 1.858 178.118 176.300 -0.067 0.000 1.117 370 R CA 1.695 57.727 56.100 -0.114 0.000 0.981 370 R CB -0.321 29.939 30.300 -0.068 0.000 0.870 370 R HN -0.046 nan 8.270 nan 0.000 0.451 371 S N 1.354 117.022 115.700 -0.054 0.000 2.353 371 S HA -0.138 4.332 4.470 -0.000 0.000 0.222 371 S C 1.257 175.856 174.600 -0.002 0.000 1.035 371 S CA 1.671 59.862 58.200 -0.015 0.000 1.025 371 S CB -0.330 62.872 63.200 0.003 0.000 0.902 371 S HN 0.421 nan 8.310 nan 0.000 0.440 372 D N 1.028 121.449 120.400 0.036 0.000 2.123 372 D HA -0.058 4.582 4.640 -0.000 0.000 0.196 372 D C 1.855 178.204 176.300 0.081 0.000 0.992 372 D CA 0.794 54.854 54.000 0.101 0.000 0.833 372 D CB -0.393 40.558 40.800 0.251 0.000 0.954 372 D HN 0.191 nan 8.370 nan 0.000 0.455 373 L N 0.632 121.905 121.223 0.084 0.000 2.093 373 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 373 L C 2.433 179.337 176.870 0.057 0.000 1.085 373 L CA 1.341 56.243 54.840 0.104 0.000 0.755 373 L CB -0.373 41.700 42.059 0.023 0.000 0.904 373 L HN 0.005 nan 8.230 nan 0.000 0.435 374 Q N -1.495 118.258 119.800 -0.079 0.000 2.079 374 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 374 Q C 2.362 178.053 176.000 -0.515 0.000 0.974 374 Q CA 1.629 57.270 55.803 -0.270 0.000 0.840 374 Q CB -0.100 28.464 28.738 -0.291 0.000 0.898 374 Q HN 0.420 nan 8.270 nan 0.000 0.430 375 S N 1.059 116.607 115.700 -0.253 0.000 2.368 375 S HA -0.140 4.329 4.470 -0.000 0.000 0.225 375 S C 1.798 176.360 174.600 -0.064 0.000 1.030 375 S CA 0.882 59.043 58.200 -0.066 0.000 0.999 375 S CB -0.269 62.961 63.200 0.050 0.000 0.844 375 S HN 0.249 nan 8.310 nan 0.000 0.459 376 L N 2.234 123.410 121.223 -0.079 0.000 2.079 376 L HA -0.020 4.319 4.340 -0.000 0.000 0.210 376 L C 2.175 178.909 176.870 -0.227 0.000 1.081 376 L CA 2.023 56.774 54.840 -0.148 0.000 0.752 376 L CB -1.381 40.662 42.059 -0.027 0.000 0.896 376 L HN 0.292 nan 8.230 nan 0.000 0.433 377 G N -1.531 107.247 108.800 -0.038 0.000 2.433 377 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.216 377 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.216 377 G C 1.367 176.303 174.900 0.060 0.000 1.186 377 G CA 0.955 46.081 45.100 0.042 0.000 0.779 377 G HN 0.435 nan 8.290 nan 0.000 0.543 378 Y N 0.657 121.010 120.300 0.088 0.000 2.165 378 Y HA -0.139 4.411 4.550 -0.000 0.000 0.286 378 Y C 3.181 179.071 175.900 -0.017 0.000 1.155 378 Y CA 0.044 58.206 58.100 0.103 0.000 1.164 378 Y CB -1.382 37.267 38.460 0.315 0.000 0.978 378 Y HN 0.211 nan 8.280 nan 0.000 0.513 379 C N -0.097 119.130 119.300 -0.122 0.000 2.413 379 C HA -0.264 4.196 4.460 -0.000 0.000 0.277 379 C C 2.932 177.049 174.990 -1.455 0.000 1.228 379 C CA 1.245 59.675 59.018 -0.981 0.000 1.731 379 C CB -1.290 25.669 27.740 -1.301 0.000 2.042 379 C HN 0.551 nan 8.230 nan 0.000 0.468 380 M N 0.092 119.111 119.600 -0.969 0.000 2.082 380 M HA -0.202 4.278 4.480 -0.000 0.000 0.258 380 M C 2.142 178.280 176.300 -0.270 0.000 1.069 380 M CA 1.887 56.850 55.300 -0.561 0.000 1.102 380 M CB -0.602 31.782 32.600 -0.360 0.000 1.336 380 M HN 0.406 nan 8.290 nan 0.000 0.404 381 L N -0.249 120.915 121.223 -0.098 0.000 2.012 381 L HA -0.244 4.095 4.340 -0.000 0.000 0.210 381 L C 2.595 179.534 176.870 0.115 0.000 1.073 381 L CA 1.277 56.203 54.840 0.144 0.000 0.748 381 L CB -0.665 41.529 42.059 0.226 0.000 0.891 381 L HN 0.208 nan 8.230 nan 0.000 0.431 382 K N -0.415 119.994 120.400 0.015 0.000 2.057 382 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 382 K C 1.860 178.592 176.600 0.220 0.000 1.049 382 K CA 1.510 57.869 56.287 0.120 0.000 0.931 382 K CB -0.281 32.359 32.500 0.234 0.000 0.714 382 K HN 0.232 nan 8.250 nan 0.000 0.440 383 W N 0.426 121.736 121.300 0.017 0.000 2.436 383 W HA 0.040 4.700 4.660 -0.001 0.000 0.284 383 W C 1.760 178.210 176.519 -0.114 0.000 1.225 383 W CA 0.458 57.774 57.345 -0.048 0.000 1.271 383 W CB -0.874 28.532 29.460 -0.090 0.000 1.114 383 W HN 0.077 nan 8.180 nan 0.000 0.559 384 L N -1.633 119.559 121.223 -0.053 0.000 2.127 384 L HA -0.132 4.208 4.340 -0.000 0.000 0.203 384 L C 1.653 178.283 176.870 -0.399 0.000 1.080 384 L CA 1.190 55.786 54.840 -0.406 0.000 0.768 384 L CB -0.550 40.925 42.059 -0.974 0.000 0.924 384 L HN -0.119 nan 8.230 nan 0.000 0.444 385 Y N -1.208 119.178 120.300 0.144 0.000 2.500 385 Y HA 0.388 4.938 4.550 -0.000 0.000 0.246 385 Y C 1.693 177.692 175.900 0.166 0.000 1.146 385 Y CA -0.106 58.069 58.100 0.125 0.000 1.230 385 Y CB 0.180 38.708 38.460 0.113 0.000 1.214 385 Y HN 0.140 nan 8.280 nan 0.000 0.526 386 G N 0.298 109.269 108.800 0.285 0.000 2.189 386 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.267 386 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.267 386 G C -0.173 174.952 174.900 0.375 0.000 0.975 386 G CA 0.646 45.921 45.100 0.292 0.000 0.644 386 G HN 0.303 nan 8.290 nan 0.000 0.537 387 F N -0.822 119.220 119.950 0.154 0.000 2.665 387 F HA 0.687 5.214 4.527 0.000 0.000 0.308 387 F C -0.812 175.004 175.800 0.026 0.000 1.112 387 F CA -1.069 56.981 58.000 0.082 0.000 0.972 387 F CB 1.134 40.214 39.000 0.133 0.000 1.295 387 F HN 0.050 nan 8.300 nan 0.000 0.440 388 L N 5.289 125.978 121.223 -0.889 0.000 2.341 388 L HA 0.511 4.850 4.340 -0.000 0.000 0.267 388 L C -1.847 174.061 176.870 -1.604 0.000 1.009 388 L CA -1.934 52.069 54.840 -1.396 0.000 0.819 388 L CB 2.295 43.215 42.059 -1.897 0.000 1.323 388 L HN 0.398 nan 8.230 nan 0.000 0.425 389 P HA -0.155 nan 4.420 nan 0.000 0.218 389 P C 0.481 177.479 177.300 -0.503 0.000 1.146 389 P CA 1.432 64.028 63.100 -0.840 0.000 0.813 389 P CB -0.016 31.313 31.700 -0.619 0.000 0.778 390 W N -3.393 117.590 121.300 -0.528 0.000 3.132 390 W HA 0.394 5.054 4.660 -0.000 0.000 0.364 390 W C 1.134 177.380 176.519 -0.455 0.000 1.129 390 W CA -0.087 57.011 57.345 -0.411 0.000 1.815 390 W CB -1.774 27.448 29.460 -0.397 0.000 1.099 390 W HN -0.345 nan 8.180 nan 0.000 0.605 391 T N 1.980 115.993 114.554 -0.902 0.000 2.699 391 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 391 T C 1.329 175.844 174.700 -0.308 0.000 1.036 391 T CA 1.955 63.607 62.100 -0.747 0.000 1.147 391 T CB -0.305 67.819 68.868 -1.240 0.000 0.862 391 T HN 0.175 nan 8.240 nan 0.000 0.446 392 N N -0.002 118.605 118.700 -0.155 0.000 2.314 392 N HA 0.117 4.856 4.740 -0.000 0.000 0.200 392 N C 0.806 176.318 175.510 0.003 0.000 1.135 392 N CA 0.038 53.102 53.050 0.023 0.000 0.835 392 N CB -0.242 38.344 38.487 0.166 0.000 0.989 392 N HN 0.412 nan 8.380 nan 0.000 0.478 393 C N 0.053 119.340 119.300 -0.022 0.000 2.780 393 C HA 0.304 4.764 4.460 -0.000 0.000 0.267 393 C C 1.065 176.036 174.990 -0.032 0.000 1.266 393 C CA -0.674 58.335 59.018 -0.014 0.000 1.709 393 C CB -0.751 26.990 27.740 0.001 0.000 1.975 393 C HN 0.276 nan 8.230 nan 0.000 0.582 394 L N 2.834 124.035 121.223 -0.037 0.000 2.456 394 L HA 0.174 4.514 4.340 -0.000 0.000 0.272 394 L C -1.094 175.757 176.870 -0.032 0.000 1.189 394 L CA -0.404 54.411 54.840 -0.041 0.000 0.846 394 L CB 0.073 42.106 42.059 -0.044 0.000 1.111 394 L HN 0.081 nan 8.230 nan 0.000 0.475 395 P HA 0.089 nan 4.420 nan 0.000 0.266 395 P C -0.577 176.677 177.300 -0.077 0.000 1.381 395 P CA -0.130 62.943 63.100 -0.045 0.000 0.940 395 P CB 0.285 31.968 31.700 -0.028 0.000 1.435 396 N N 0.894 119.546 118.700 -0.081 0.000 2.415 396 N HA 0.047 4.787 4.740 -0.000 0.000 0.246 396 N C 1.402 176.816 175.510 -0.160 0.000 1.078 396 N CA 0.299 53.287 53.050 -0.103 0.000 0.942 396 N CB 1.375 39.819 38.487 -0.071 0.000 1.140 396 N HN 0.135 nan 8.380 nan 0.000 0.501 397 T N -0.802 113.613 114.554 -0.233 0.000 2.821 397 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 397 T C 1.450 175.965 174.700 -0.307 0.000 1.046 397 T CA 0.866 62.749 62.100 -0.362 0.000 1.139 397 T CB 0.012 68.472 68.868 -0.680 0.000 0.871 397 T HN 0.565 nan 8.240 nan 0.000 0.454 398 E N 1.334 121.420 120.200 -0.191 0.000 2.070 398 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 398 E C 1.673 178.183 176.600 -0.150 0.000 1.004 398 E CA 1.763 58.080 56.400 -0.139 0.000 0.805 398 E CB -0.189 29.461 29.700 -0.083 0.000 0.744 398 E HN 0.493 nan 8.360 nan 0.000 0.451 399 D N 0.218 120.538 120.400 -0.134 0.000 2.123 399 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 399 D C 2.124 178.342 176.300 -0.137 0.000 0.976 399 D CA 0.864 54.803 54.000 -0.103 0.000 0.831 399 D CB -0.203 40.558 40.800 -0.066 0.000 0.974 399 D HN 0.320 nan 8.370 nan 0.000 0.469 400 I N 0.618 121.064 120.570 -0.207 0.000 2.163 400 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 400 I C 2.520 178.343 176.117 -0.490 0.000 1.085 400 I CA 0.992 62.102 61.300 -0.317 0.000 1.347 400 I CB -0.198 37.583 38.000 -0.364 0.000 1.044 400 I HN -0.062 nan 8.210 nan 0.000 0.408 401 M N 0.080 119.374 119.600 -0.511 0.000 2.117 401 M HA -0.215 4.264 4.480 -0.000 0.000 0.262 401 M C 2.330 178.476 176.300 -0.257 0.000 1.065 401 M CA 1.611 56.633 55.300 -0.464 0.000 1.114 401 M CB -0.302 32.071 32.600 -0.379 0.000 1.361 401 M HN 0.010 nan 8.290 nan 0.000 0.408 402 K N 0.239 120.533 120.400 -0.177 0.000 2.097 402 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 402 K C 1.986 178.554 176.600 -0.054 0.000 1.049 402 K CA 1.437 57.670 56.287 -0.089 0.000 0.933 402 K CB -0.016 32.449 32.500 -0.058 0.000 0.717 402 K HN 0.208 nan 8.250 nan 0.000 0.442 403 Q N 0.385 120.146 119.800 -0.065 0.000 2.137 403 Q HA -0.017 4.323 4.340 -0.000 0.000 0.198 403 Q C 1.863 177.872 176.000 0.015 0.000 0.960 403 Q CA 1.266 57.100 55.803 0.052 0.000 0.847 403 Q CB 0.035 28.877 28.738 0.174 0.000 0.915 403 Q HN 0.367 nan 8.270 nan 0.000 0.448 404 K N 0.386 120.575 120.400 -0.352 0.000 2.062 404 K HA -0.160 4.159 4.320 -0.000 0.000 0.205 404 K C 2.102 178.663 176.600 -0.065 0.000 1.051 404 K CA 0.999 56.988 56.287 -0.497 0.000 0.941 404 K CB 0.075 32.095 32.500 -0.801 0.000 0.719 404 K HN -0.011 nan 8.250 nan 0.000 0.440 405 Q N 1.749 121.512 119.800 -0.061 0.000 2.124 405 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 405 Q C 1.807 177.845 176.000 0.063 0.000 0.977 405 Q CA 1.680 57.490 55.803 0.011 0.000 0.850 405 Q CB 0.015 28.745 28.738 -0.014 0.000 0.901 405 Q HN 0.121 nan 8.270 nan 0.000 0.429 406 K N -1.117 119.333 120.400 0.083 0.000 2.032 406 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 406 K C 1.855 178.562 176.600 0.178 0.000 1.048 406 K CA 1.508 57.866 56.287 0.119 0.000 0.927 406 K CB -0.370 32.211 32.500 0.134 0.000 0.712 406 K HN 0.295 nan 8.250 nan 0.000 0.441 407 F N 0.622 120.633 119.950 0.101 0.000 2.259 407 F HA -0.124 4.402 4.527 -0.001 0.000 0.298 407 F C 1.736 177.619 175.800 0.139 0.000 1.088 407 F CA 0.746 58.840 58.000 0.156 0.000 1.358 407 F CB 0.067 39.230 39.000 0.271 0.000 1.040 407 F HN -0.193 nan 8.300 nan 0.000 0.505 408 V N 0.327 120.386 119.914 0.241 0.000 2.287 408 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 408 V C 1.979 178.082 176.094 0.016 0.000 1.053 408 V CA 2.267 64.640 62.300 0.121 0.000 1.027 408 V CB -0.678 31.211 31.823 0.110 0.000 0.646 408 V HN 0.247 nan 8.190 nan 0.000 0.447 409 D N -0.278 120.134 120.400 0.020 0.000 2.144 409 D HA -0.054 4.586 4.640 -0.000 0.000 0.199 409 D C 1.238 177.515 176.300 -0.038 0.000 0.984 409 D CA 1.238 55.235 54.000 -0.005 0.000 0.834 409 D CB -0.028 40.779 40.800 0.011 0.000 0.955 409 D HN 0.353 nan 8.370 nan 0.000 0.465 410 K N 0.071 120.430 120.400 -0.069 0.000 2.834 410 K HA 0.280 4.599 4.320 -0.000 0.000 0.259 410 K C -3.081 173.371 176.600 -0.247 0.000 1.158 410 K CA -1.444 54.779 56.287 -0.107 0.000 1.068 410 K CB 1.193 33.670 32.500 -0.039 0.000 1.324 410 K HN -0.141 nan 8.250 nan 0.000 0.552 411 P HA 0.354 nan 4.420 nan 0.000 0.263 411 P C 0.125 177.224 177.300 -0.335 0.000 1.195 411 P CA 0.432 63.005 63.100 -0.877 0.000 0.762 411 P CB 1.184 32.490 31.700 -0.657 0.000 0.799 412 G N 3.080 111.802 108.800 -0.131 0.000 2.645 412 G HA2 0.562 4.522 3.960 -0.000 0.000 0.292 412 G HA3 0.562 4.522 3.960 -0.000 0.000 0.292 412 G C -3.266 171.846 174.900 0.353 0.000 1.415 412 G CA -1.263 43.901 45.100 0.107 0.000 0.785 412 G HN 0.145 nan 8.290 nan 0.000 0.483 413 P HA 0.458 nan 4.420 nan 0.000 0.268 413 P C -0.925 176.743 177.300 0.613 0.000 1.208 413 P CA 0.075 63.334 63.100 0.263 0.000 0.777 413 P CB 0.265 31.949 31.700 -0.027 0.000 0.875 414 F N -1.270 118.961 119.950 0.469 0.000 2.645 414 F HA 0.620 5.147 4.527 -0.000 0.000 0.310 414 F C -1.168 174.723 175.800 0.151 0.000 1.102 414 F CA -1.623 56.589 58.000 0.354 0.000 0.952 414 F CB 0.384 39.518 39.000 0.224 0.000 1.326 414 F HN -0.053 nan 8.300 nan 0.000 0.456 415 V N 2.027 121.898 119.914 -0.072 0.000 2.649 415 V HA 0.612 4.732 4.120 -0.000 0.000 0.292 415 V C 0.857 176.866 176.094 -0.141 0.000 1.055 415 V CA 0.140 62.217 62.300 -0.372 0.000 1.023 415 V CB 1.004 32.470 31.823 -0.595 0.000 0.992 415 V HN 1.126 nan 8.190 nan 0.000 0.480 416 G N 3.935 112.564 108.800 -0.286 0.000 2.588 416 G HA2 0.382 4.342 3.960 -0.000 0.000 0.281 416 G HA3 0.382 4.342 3.960 -0.000 0.000 0.281 416 G C -1.400 173.131 174.900 -0.615 0.000 1.236 416 G CA -0.779 44.023 45.100 -0.497 0.000 0.969 416 G HN 0.604 nan 8.290 nan 0.000 0.504 417 P HA 0.046 nan 4.420 nan 0.000 0.237 417 P C 0.592 177.714 177.300 -0.297 0.000 1.178 417 P CA 0.509 63.266 63.100 -0.572 0.000 0.766 417 P CB 0.116 31.474 31.700 -0.569 0.000 0.876 418 C N -0.664 118.480 119.300 -0.259 0.000 2.638 418 C HA 0.619 5.079 4.460 -0.000 0.000 0.282 418 C C 1.700 176.489 174.990 -0.336 0.000 1.473 418 C CA -0.006 58.908 59.018 -0.173 0.000 1.781 418 C CB -1.002 26.732 27.740 -0.011 0.000 2.780 418 C HN 0.401 nan 8.230 nan 0.000 0.531 419 G N 0.920 109.493 108.800 -0.380 0.000 2.184 419 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.264 419 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.264 419 G C -0.278 174.257 174.900 -0.609 0.000 0.975 419 G CA 0.322 45.129 45.100 -0.488 0.000 0.642 419 G HN 0.707 nan 8.290 nan 0.000 0.536 420 H N -1.481 117.432 119.070 -0.261 0.000 2.463 420 H HA 0.515 5.070 4.556 -0.001 0.000 0.332 420 H C -0.107 175.075 175.328 -0.244 0.000 1.127 420 H CA -0.666 55.257 56.048 -0.208 0.000 1.238 420 H CB 0.625 30.316 29.762 -0.119 0.000 1.478 420 H HN 0.316 nan 8.280 nan 0.000 0.499 421 W N 3.057 124.342 121.300 -0.025 0.000 2.251 421 W HA 0.187 4.847 4.660 -0.001 0.000 0.327 421 W C -0.194 176.192 176.519 -0.221 0.000 1.361 421 W CA -0.115 57.156 57.345 -0.124 0.000 1.234 421 W CB 0.282 29.687 29.460 -0.092 0.000 1.212 421 W HN 0.367 nan 8.180 nan 0.000 0.557 422 I N 4.985 125.474 120.570 -0.136 0.000 2.321 422 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 422 I C 0.120 175.978 176.117 -0.431 0.000 0.998 422 I CA -0.782 60.249 61.300 -0.448 0.000 1.227 422 I CB 0.717 38.185 38.000 -0.886 0.000 1.368 422 I HN 0.255 nan 8.210 nan 0.000 0.466 423 R N 6.682 126.959 120.500 -0.371 0.000 2.312 423 R HA 0.387 4.727 4.340 -0.000 0.000 0.310 423 R C -2.514 173.584 176.300 -0.337 0.000 1.064 423 R CA -1.802 54.145 56.100 -0.256 0.000 0.983 423 R CB 0.836 31.040 30.300 -0.161 0.000 1.139 423 R HN 0.284 nan 8.270 nan 0.000 0.536 424 P HA -0.106 nan 4.420 nan 0.000 0.264 424 P C 0.187 177.524 177.300 0.062 0.000 1.179 424 P CA 0.253 63.291 63.100 -0.105 0.000 0.763 424 P CB 0.603 32.424 31.700 0.202 0.000 0.806 425 S N 0.881 116.708 115.700 0.212 0.000 2.587 425 S HA -0.025 4.444 4.470 -0.000 0.000 0.260 425 S C 1.306 175.980 174.600 0.123 0.000 1.353 425 S CA -0.257 58.038 58.200 0.159 0.000 0.995 425 S CB 0.445 63.760 63.200 0.192 0.000 0.912 425 S HN 0.608 nan 8.310 nan 0.000 0.568 426 E N 0.703 120.955 120.200 0.088 0.000 2.153 426 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 426 E C 1.665 178.320 176.600 0.093 0.000 0.988 426 E CA 1.605 58.049 56.400 0.074 0.000 0.811 426 E CB -0.502 29.228 29.700 0.051 0.000 0.746 426 E HN 0.850 nan 8.360 nan 0.000 0.466 427 T N 1.489 116.104 114.554 0.102 0.000 2.652 427 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 427 T C 1.841 176.632 174.700 0.152 0.000 1.039 427 T CA 1.110 63.277 62.100 0.111 0.000 1.153 427 T CB -0.145 68.779 68.868 0.094 0.000 0.863 427 T HN 0.175 nan 8.240 nan 0.000 0.428 428 L N 0.736 122.061 121.223 0.170 0.000 2.109 428 L HA -0.089 4.250 4.340 -0.000 0.000 0.207 428 L C 2.870 179.887 176.870 0.246 0.000 1.086 428 L CA 1.320 56.291 54.840 0.218 0.000 0.760 428 L CB -0.788 41.420 42.059 0.250 0.000 0.910 428 L HN 0.390 nan 8.230 nan 0.000 0.437 429 Q N 0.346 120.260 119.800 0.188 0.000 2.096 429 Q HA -0.275 4.064 4.340 -0.000 0.000 0.208 429 Q C 2.217 178.287 176.000 0.117 0.000 0.993 429 Q CA 1.863 57.749 55.803 0.138 0.000 0.862 429 Q CB -0.119 28.672 28.738 0.087 0.000 0.915 429 Q HN 0.475 nan 8.270 nan 0.000 0.416 430 K N -0.442 120.028 120.400 0.118 0.000 2.057 430 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 430 K C 1.976 178.636 176.600 0.099 0.000 1.050 430 K CA 1.197 57.538 56.287 0.089 0.000 0.935 430 K CB -0.246 32.304 32.500 0.084 0.000 0.715 430 K HN 0.205 nan 8.250 nan 0.000 0.439 431 Y N 1.869 122.200 120.300 0.050 0.000 2.097 431 Y HA -0.239 4.310 4.550 -0.000 0.000 0.282 431 Y C 1.863 177.789 175.900 0.043 0.000 1.152 431 Y CA 1.521 59.648 58.100 0.045 0.000 1.136 431 Y CB -0.230 38.264 38.460 0.056 0.000 0.975 431 Y HN -0.083 nan 8.280 nan 0.000 0.498 432 L N 0.269 121.642 121.223 0.251 0.000 2.046 432 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 432 L C 2.635 179.515 176.870 0.018 0.000 1.077 432 L CA 1.739 56.693 54.840 0.189 0.000 0.747 432 L CB -0.603 41.641 42.059 0.309 0.000 0.896 432 L HN 0.164 nan 8.230 nan 0.000 0.432 433 K N 0.105 120.503 120.400 -0.002 0.000 2.063 433 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 433 K C 2.027 178.583 176.600 -0.074 0.000 1.048 433 K CA 1.531 57.793 56.287 -0.043 0.000 0.928 433 K CB -0.004 32.479 32.500 -0.028 0.000 0.713 433 K HN 0.090 nan 8.250 nan 0.000 0.442 434 V N 1.062 120.911 119.914 -0.107 0.000 2.261 434 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 434 V C 2.342 178.321 176.094 -0.192 0.000 1.047 434 V CA 1.925 64.135 62.300 -0.150 0.000 1.015 434 V CB -0.348 31.367 31.823 -0.180 0.000 0.642 434 V HN 0.404 nan 8.190 nan 0.000 0.446 435 V N -2.787 116.957 119.914 -0.282 0.000 2.667 435 V HA -0.127 3.992 4.120 -0.000 0.000 0.252 435 V C 2.214 178.232 176.094 -0.127 0.000 1.065 435 V CA 1.426 63.568 62.300 -0.263 0.000 1.083 435 V CB -0.583 30.993 31.823 -0.412 0.000 0.692 435 V HN 0.378 nan 8.190 nan 0.000 0.468 436 M N 1.120 120.676 119.600 -0.073 0.000 2.419 436 M HA 0.251 4.731 4.480 -0.000 0.000 0.264 436 M C 2.102 178.382 176.300 -0.033 0.000 1.082 436 M CA 1.579 56.868 55.300 -0.018 0.000 1.119 436 M CB -1.154 31.456 32.600 0.017 0.000 1.398 436 M HN 0.573 nan 8.290 nan 0.000 0.453 437 A N -0.107 122.678 122.820 -0.059 0.000 2.308 437 A HA 0.307 4.627 4.320 -0.000 0.000 0.217 437 A C 0.948 178.497 177.584 -0.060 0.000 1.216 437 A CA -0.254 51.750 52.037 -0.055 0.000 0.864 437 A CB -0.287 18.678 19.000 -0.058 0.000 0.902 437 A HN 0.333 nan 8.150 nan 0.000 0.499 438 L N 1.715 122.895 121.223 -0.071 0.000 2.453 438 L HA 0.157 4.496 4.340 -0.000 0.000 0.272 438 L C 1.325 178.169 176.870 -0.043 0.000 1.182 438 L CA -0.163 54.633 54.840 -0.074 0.000 0.858 438 L CB 0.855 42.854 42.059 -0.101 0.000 1.120 438 L HN 0.444 nan 8.230 nan 0.000 0.474 439 T N -0.796 113.733 114.554 -0.042 0.000 2.849 439 T HA 0.019 4.369 4.350 -0.000 0.000 0.284 439 T C 0.939 175.653 174.700 0.024 0.000 1.004 439 T CA -0.234 61.857 62.100 -0.016 0.000 1.021 439 T CB 0.575 69.424 68.868 -0.032 0.000 1.013 439 T HN 0.496 nan 8.240 nan 0.000 0.527 440 Y N 0.987 121.243 120.300 -0.073 0.000 2.207 440 Y HA -0.040 4.510 4.550 -0.000 0.000 0.287 440 Y C 2.246 178.129 175.900 -0.028 0.000 1.156 440 Y CA 1.864 59.965 58.100 0.001 0.000 1.182 440 Y CB -0.097 38.394 38.460 0.051 0.000 0.979 440 Y HN 0.816 nan 8.280 nan 0.000 0.521 441 E N -0.033 120.051 120.200 -0.192 0.000 2.481 441 E HA 0.004 4.354 4.350 -0.000 0.000 0.198 441 E C 0.087 176.560 176.600 -0.212 0.000 1.027 441 E CA -0.134 55.939 56.400 -0.546 0.000 0.900 441 E CB 0.221 29.572 29.700 -0.582 0.000 0.993 441 E HN 0.426 nan 8.360 nan 0.000 0.482 442 E N 2.538 122.671 120.200 -0.112 0.000 2.384 442 E HA -0.004 4.345 4.350 -0.000 0.000 0.266 442 E C -0.262 176.305 176.600 -0.054 0.000 1.012 442 E CA -0.057 56.301 56.400 -0.070 0.000 0.901 442 E CB 0.623 30.279 29.700 -0.074 0.000 0.967 442 E HN -0.116 nan 8.360 nan 0.000 0.435 443 K N 5.743 126.134 120.400 -0.016 0.000 2.349 443 K HA 0.172 4.492 4.320 -0.000 0.000 0.289 443 K C -2.319 174.201 176.600 -0.133 0.000 1.064 443 K CA -1.702 54.583 56.287 -0.003 0.000 0.947 443 K CB 0.544 33.097 32.500 0.088 0.000 1.007 443 K HN 0.279 nan 8.250 nan 0.000 0.478 444 P HA 0.009 nan 4.420 nan 0.000 0.266 444 P C -2.515 174.467 177.300 -0.530 0.000 1.195 444 P CA -1.112 61.687 63.100 -0.502 0.000 0.768 444 P CB 0.202 31.442 31.700 -0.767 0.000 0.838 445 P HA 0.050 nan 4.420 nan 0.000 0.244 445 P C 0.130 177.381 177.300 -0.081 0.000 1.769 445 P CA -0.008 63.015 63.100 -0.128 0.000 1.102 445 P CB -0.324 31.333 31.700 -0.072 0.000 1.937 446 Y N 1.804 122.165 120.300 0.100 0.000 2.081 446 Y HA -0.279 4.271 4.550 -0.000 0.000 0.280 446 Y C 2.747 178.722 175.900 0.124 0.000 1.163 446 Y CA 1.923 60.099 58.100 0.128 0.000 1.135 446 Y CB -1.260 37.299 38.460 0.164 0.000 0.970 446 Y HN 0.262 nan 8.280 nan 0.000 0.498 447 A N -0.171 122.819 122.820 0.283 0.000 1.898 447 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 447 A C 2.327 179.997 177.584 0.143 0.000 1.181 447 A CA 1.747 53.905 52.037 0.202 0.000 0.620 447 A CB -0.752 18.352 19.000 0.173 0.000 0.819 447 A HN 0.550 nan 8.150 nan 0.000 0.442 448 M N -0.507 119.159 119.600 0.109 0.000 2.099 448 M HA -0.076 4.404 4.480 -0.000 0.000 0.262 448 M C 1.990 178.342 176.300 0.088 0.000 1.067 448 M CA 1.543 56.889 55.300 0.078 0.000 1.124 448 M CB -0.337 32.289 32.600 0.044 0.000 1.353 448 M HN 0.422 nan 8.290 nan 0.000 0.410 449 L N -0.301 120.976 121.223 0.090 0.000 2.013 449 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 449 L C 2.764 179.750 176.870 0.192 0.000 1.073 449 L CA 1.687 56.609 54.840 0.137 0.000 0.753 449 L CB -0.784 41.349 42.059 0.122 0.000 0.890 449 L HN 0.379 nan 8.230 nan 0.000 0.432 450 R N 0.037 120.648 120.500 0.184 0.000 2.075 450 R HA -0.144 4.195 4.340 -0.000 0.000 0.232 450 R C 2.165 178.540 176.300 0.124 0.000 1.126 450 R CA 1.543 57.741 56.100 0.163 0.000 0.963 450 R CB -0.092 30.315 30.300 0.178 0.000 0.858 450 R HN 0.401 nan 8.270 nan 0.000 0.435 451 N N 0.924 119.692 118.700 0.114 0.000 2.104 451 N HA -0.216 4.524 4.740 -0.000 0.000 0.190 451 N C 1.400 176.960 175.510 0.083 0.000 1.024 451 N CA 1.685 54.789 53.050 0.090 0.000 0.853 451 N CB -0.668 37.867 38.487 0.080 0.000 1.008 451 N HN 0.327 nan 8.380 nan 0.000 0.424 452 N N 0.705 119.462 118.700 0.095 0.000 2.142 452 N HA -0.004 4.736 4.740 -0.000 0.000 0.186 452 N C 1.583 177.148 175.510 0.091 0.000 1.023 452 N CA 0.725 53.831 53.050 0.093 0.000 0.852 452 N CB -0.136 38.415 38.487 0.108 0.000 0.998 452 N HN 0.167 nan 8.380 nan 0.000 0.424 453 L N 0.013 121.296 121.223 0.101 0.000 2.141 453 L HA -0.030 4.310 4.340 -0.000 0.000 0.209 453 L C 2.278 179.177 176.870 0.047 0.000 1.094 453 L CA 1.055 55.935 54.840 0.067 0.000 0.763 453 L CB -0.417 41.673 42.059 0.052 0.000 0.908 453 L HN 0.378 nan 8.230 nan 0.000 0.437 454 E N 0.309 120.541 120.200 0.054 0.000 2.358 454 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 454 E C 2.163 178.787 176.600 0.041 0.000 1.010 454 E CA 0.619 57.044 56.400 0.042 0.000 0.856 454 E CB 0.193 29.924 29.700 0.051 0.000 0.795 454 E HN 0.431 nan 8.360 nan 0.000 0.504 455 A N 1.299 124.147 122.820 0.046 0.000 1.892 455 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 455 A C 2.128 179.733 177.584 0.035 0.000 1.188 455 A CA 1.366 53.428 52.037 0.042 0.000 0.631 455 A CB -0.698 18.329 19.000 0.046 0.000 0.822 455 A HN 0.430 nan 8.150 nan 0.000 0.447 456 L N -0.583 120.660 121.223 0.033 0.000 2.093 456 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 456 L C 2.361 179.244 176.870 0.021 0.000 1.085 456 L CA 1.238 56.095 54.840 0.027 0.000 0.755 456 L CB -0.206 41.869 42.059 0.028 0.000 0.904 456 L HN 0.437 nan 8.230 nan 0.000 0.435 457 L N -0.680 120.555 121.223 0.019 0.000 2.046 457 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 457 L C 2.630 179.512 176.870 0.020 0.000 1.077 457 L CA 1.499 56.347 54.840 0.014 0.000 0.747 457 L CB -0.598 41.466 42.059 0.009 0.000 0.896 457 L HN 0.384 nan 8.230 nan 0.000 0.432 458 Q N 0.109 119.924 119.800 0.025 0.000 2.124 458 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 458 Q C 1.722 177.737 176.000 0.024 0.000 0.977 458 Q CA 1.788 57.607 55.803 0.028 0.000 0.850 458 Q CB 0.109 28.866 28.738 0.032 0.000 0.901 458 Q HN 0.436 nan 8.270 nan 0.000 0.429 459 D N -0.096 120.318 120.400 0.023 0.000 2.178 459 D HA -0.121 4.519 4.640 -0.000 0.000 0.202 459 D C 1.440 177.751 176.300 0.017 0.000 0.974 459 D CA 0.884 54.896 54.000 0.020 0.000 0.841 459 D CB 0.018 40.830 40.800 0.020 0.000 0.953 459 D HN 0.343 nan 8.370 nan 0.000 0.478 460 L N -0.072 121.161 121.223 0.016 0.000 2.599 460 L HA 0.040 4.380 4.340 -0.000 0.000 0.230 460 L C 0.448 177.326 176.870 0.014 0.000 1.141 460 L CA -0.114 54.734 54.840 0.013 0.000 0.877 460 L CB 0.011 42.076 42.059 0.010 0.000 1.009 460 L HN -0.215 nan 8.230 nan 0.000 0.447 461 R N -0.354 120.156 120.500 0.017 0.000 3.333 461 R HA -0.105 4.235 4.340 -0.000 0.000 0.256 461 R C -0.376 175.935 176.300 0.019 0.000 1.010 461 R CA 0.569 56.681 56.100 0.019 0.000 0.680 461 R CB -3.191 27.120 30.300 0.017 0.000 1.102 461 R HN 0.195 nan 8.270 nan 0.000 0.440 462 V N -0.099 119.826 119.914 0.018 0.000 2.555 462 V HA 0.703 4.823 4.120 -0.000 0.000 0.302 462 V C 0.501 176.608 176.094 0.021 0.000 1.038 462 V CA -0.219 62.091 62.300 0.016 0.000 0.887 462 V CB 2.253 34.080 31.823 0.007 0.000 0.991 462 V HN 0.477 nan 8.190 nan 0.000 0.434 463 S N 4.470 120.188 115.700 0.030 0.000 2.578 463 S HA 0.473 4.943 4.470 -0.000 0.000 0.283 463 S C -1.645 172.952 174.600 -0.004 0.000 1.195 463 S CA -1.506 56.720 58.200 0.043 0.000 1.050 463 S CB 1.714 64.970 63.200 0.093 0.000 1.012 463 S HN 0.548 nan 8.310 nan 0.000 0.511 464 P HA -0.109 nan 4.420 nan 0.000 0.217 464 P C 0.040 177.142 177.300 -0.330 0.000 1.151 464 P CA 1.501 64.455 63.100 -0.245 0.000 0.849 464 P CB -0.040 31.430 31.700 -0.383 0.000 0.787 465 Y N -1.528 118.789 120.300 0.028 0.000 2.468 465 Y HA 0.116 4.666 4.550 -0.000 0.000 0.268 465 Y C 0.923 176.833 175.900 0.016 0.000 1.177 465 Y CA -0.445 57.669 58.100 0.023 0.000 1.265 465 Y CB -0.693 37.785 38.460 0.030 0.000 1.103 465 Y HN -0.079 nan 8.280 nan 0.000 0.522 466 D N 1.005 121.467 120.400 0.103 0.000 2.371 466 D HA 0.091 4.731 4.640 -0.000 0.000 0.242 466 D C -2.256 174.066 176.300 0.037 0.000 1.218 466 D CA -1.440 52.597 54.000 0.062 0.000 0.945 466 D CB 0.279 41.100 40.800 0.035 0.000 1.137 466 D HN -0.055 nan 8.370 nan 0.000 0.464 467 P HA -0.005 nan 4.420 nan 0.000 0.266 467 P C 0.906 178.198 177.300 -0.012 0.000 1.193 467 P CA -0.227 62.877 63.100 0.008 0.000 0.770 467 P CB 0.560 32.262 31.700 0.004 0.000 0.836 468 I N 1.097 121.650 120.570 -0.027 0.000 2.546 468 I HA -0.011 4.159 4.170 -0.000 0.000 0.255 468 I C 1.601 177.689 176.117 -0.048 0.000 1.163 468 I CA 1.229 62.500 61.300 -0.049 0.000 1.457 468 I CB -2.006 35.950 38.000 -0.073 0.000 1.092 468 I HN 0.704 nan 8.210 nan 0.000 0.434 469 G N 1.913 110.689 108.800 -0.039 0.000 2.272 469 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.280 469 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.280 469 G C 0.200 175.071 174.900 -0.048 0.000 1.067 469 G CA -0.038 45.040 45.100 -0.036 0.000 0.902 469 G HN 0.316 nan 8.290 nan 0.000 0.500 470 L N 0.602 121.789 121.223 -0.060 0.000 2.439 470 L HA 0.460 4.800 4.340 -0.000 0.000 0.261 470 L C -0.981 175.857 176.870 -0.054 0.000 1.153 470 L CA -1.966 52.831 54.840 -0.072 0.000 0.808 470 L CB 0.430 42.433 42.059 -0.095 0.000 1.126 470 L HN 0.095 nan 8.230 nan 0.000 0.460 471 P HA 0.300 nan 4.420 nan 0.000 0.276 471 P C 0.055 177.332 177.300 -0.038 0.000 1.230 471 P CA 0.074 63.150 63.100 -0.041 0.000 0.776 471 P CB 1.114 32.790 31.700 -0.041 0.000 0.888 472 M N 0.000 119.582 119.600 -0.029 0.000 2.572 472 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 472 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 472 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 472 M HN 0.000 nan 8.290 nan 0.000 0.411