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 1pdw_1_D DATA FIRST_RESID 1202 DATA SEQUENCE ASKRALVILA KGAEEXETVI PVDVXRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAICAGPTA LLAHEIGFGS KVTTHPLAKD KXXNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FEFALAIVEA LNGKEVAAQV KAPLVLK 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 1202 A HA 0.000 nan 4.320 nan 0.000 0.244 1202 A C 0.000 177.568 177.584 -0.026 0.000 1.274 1202 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 1202 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 1203 S N -1.650 114.034 115.700 -0.027 0.000 2.858 1203 S HA 0.445 4.913 4.470 -0.003 0.000 0.287 1203 S C -2.139 172.450 174.600 -0.019 0.000 1.218 1203 S CA -0.009 58.180 58.200 -0.019 0.000 1.370 1203 S CB -0.021 63.169 63.200 -0.017 0.000 1.272 1203 S HN 1.093 nan 8.310 nan 0.000 0.403 1204 K N 1.611 122.004 120.400 -0.012 0.000 2.323 1204 K HA 0.674 4.992 4.320 -0.003 0.000 0.259 1204 K C -0.953 175.650 176.600 0.006 0.000 0.947 1204 K CA -0.342 55.942 56.287 -0.005 0.000 0.819 1204 K CB 1.374 33.873 32.500 -0.002 0.000 1.109 1204 K HN 0.460 nan 8.250 nan 0.000 0.429 1205 R N 1.408 121.919 120.500 0.018 0.000 2.686 1205 R HA 0.836 5.174 4.340 -0.003 0.000 0.286 1205 R C -1.134 175.268 176.300 0.169 0.000 0.969 1205 R CA -1.256 54.885 56.100 0.068 0.000 0.898 1205 R CB 2.236 32.525 30.300 -0.017 0.000 1.183 1205 R HN 0.618 nan 8.270 nan 0.000 0.456 1206 A N 2.418 125.366 122.820 0.213 0.000 2.393 1206 A HA 0.570 4.888 4.320 -0.003 0.000 0.306 1206 A C -1.566 176.067 177.584 0.082 0.000 1.050 1206 A CA -0.654 51.477 52.037 0.156 0.000 0.724 1206 A CB 1.532 20.560 19.000 0.046 0.000 1.248 1206 A HN 0.519 nan 8.150 nan 0.000 0.424 1207 L N 3.091 124.232 121.223 -0.136 0.000 2.305 1207 L HA 0.699 5.037 4.340 -0.003 0.000 0.284 1207 L C -1.152 175.595 176.870 -0.204 0.000 1.013 1207 L CA -0.245 54.335 54.840 -0.432 0.000 0.819 1207 L CB 1.645 43.113 42.059 -0.985 0.000 1.227 1207 L HN 0.391 nan 8.230 nan 0.000 0.417 1208 V N 6.988 126.816 119.914 -0.143 0.000 2.350 1208 V HA 0.398 4.516 4.120 -0.003 0.000 0.285 1208 V C 0.250 176.300 176.094 -0.074 0.000 1.014 1208 V CA -0.489 61.768 62.300 -0.072 0.000 0.831 1208 V CB 1.262 33.064 31.823 -0.034 0.000 1.000 1208 V HN 0.595 nan 8.190 nan 0.000 0.433 1209 I N 6.004 126.538 120.570 -0.060 0.000 2.379 1209 I HA 0.218 4.386 4.170 -0.003 0.000 0.290 1209 I C -0.314 175.788 176.117 -0.026 0.000 1.063 1209 I CA -0.274 60.996 61.300 -0.049 0.000 1.351 1209 I CB 1.022 38.999 38.000 -0.038 0.000 1.410 1209 I HN 0.388 nan 8.210 nan 0.000 0.505 1210 L N 8.164 129.372 121.223 -0.026 0.000 2.262 1210 L HA 0.709 5.047 4.340 -0.003 0.000 0.288 1210 L C -0.069 176.793 176.870 -0.014 0.000 1.035 1210 L CA -0.060 54.770 54.840 -0.018 0.000 0.820 1210 L CB 0.778 42.826 42.059 -0.018 0.000 1.204 1210 L HN 0.650 nan 8.230 nan 0.000 0.424 1211 A N 4.689 127.502 122.820 -0.011 0.000 2.354 1211 A HA 0.527 4.845 4.320 -0.003 0.000 0.321 1211 A C -0.480 177.099 177.584 -0.009 0.000 1.125 1211 A CA -0.882 51.151 52.037 -0.007 0.000 0.799 1211 A CB 0.742 19.741 19.000 -0.002 0.000 1.293 1211 A HN 0.698 nan 8.150 nan 0.000 0.452 1212 K N 0.272 120.667 120.400 -0.008 0.000 2.511 1212 K HA 0.266 4.584 4.320 -0.003 0.000 0.280 1212 K C 1.131 177.723 176.600 -0.012 0.000 1.008 1212 K CA 1.577 57.859 56.287 -0.009 0.000 1.050 1212 K CB -0.138 32.358 32.500 -0.007 0.000 0.889 1212 K HN 1.828 nan 8.250 nan 0.000 0.484 1213 G N 1.817 110.608 108.800 -0.015 0.000 2.176 1213 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.253 1213 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.253 1213 G C 0.150 175.035 174.900 -0.025 0.000 0.979 1213 G CA 0.081 45.169 45.100 -0.020 0.000 0.641 1213 G HN 0.952 nan 8.290 nan 0.000 0.530 1214 A N 0.045 122.852 122.820 -0.023 0.000 2.483 1214 A HA 0.507 4.825 4.320 -0.003 0.000 0.238 1214 A C 0.718 178.283 177.584 -0.032 0.000 1.070 1214 A CA 0.270 52.291 52.037 -0.027 0.000 0.770 1214 A CB 0.363 19.350 19.000 -0.021 0.000 1.008 1214 A HN 0.325 nan 8.150 nan 0.000 0.497 1215 E N 2.081 122.256 120.200 -0.042 0.000 2.166 1215 E HA 0.050 4.399 4.350 -0.003 0.000 0.279 1215 E C 0.537 177.114 176.600 -0.038 0.000 1.095 1215 E CA -0.142 56.231 56.400 -0.046 0.000 0.888 1215 E CB 0.297 29.961 29.700 -0.061 0.000 1.041 1215 E HN 0.742 nan 8.360 nan 0.000 0.414 1219 T N 0.388 114.926 114.554 -0.027 0.000 2.904 1219 T HA 0.005 4.354 4.350 -0.003 0.000 0.243 1219 T C 1.903 176.592 174.700 -0.018 0.000 1.024 1219 T CA 1.172 63.265 62.100 -0.012 0.000 1.158 1219 T CB 0.137 68.995 68.868 -0.017 0.000 0.867 1219 T HN -0.091 nan 8.240 nan 0.000 0.429 1220 V N 1.905 121.799 119.914 -0.033 0.000 2.358 1220 V HA -0.102 4.017 4.120 -0.003 0.000 0.246 1220 V C 2.409 178.464 176.094 -0.065 0.000 1.047 1220 V CA 1.411 63.689 62.300 -0.038 0.000 1.035 1220 V CB -0.715 31.089 31.823 -0.032 0.000 0.658 1220 V HN 0.446 nan 8.190 nan 0.000 0.452 1221 I N 0.063 120.559 120.570 -0.123 0.000 2.163 1221 I HA -0.172 3.996 4.170 -0.003 0.000 0.243 1221 I C -0.113 175.915 176.117 -0.149 0.000 1.085 1221 I CA 1.796 62.955 61.300 -0.235 0.000 1.347 1221 I CB -1.489 36.218 38.000 -0.489 0.000 1.044 1221 I HN 0.361 nan 8.210 nan 0.000 0.408 1222 P HA -0.107 nan 4.420 nan 0.000 0.215 1222 P C 2.019 179.300 177.300 -0.032 0.000 1.157 1222 P CA 1.152 64.236 63.100 -0.026 0.000 0.863 1222 P CB 0.055 31.792 31.700 0.062 0.000 0.787 1223 V N 0.590 120.492 119.914 -0.021 0.000 2.255 1223 V HA -0.282 3.837 4.120 -0.003 0.000 0.247 1223 V C 2.289 178.377 176.094 -0.010 0.000 1.051 1223 V CA 2.321 64.613 62.300 -0.013 0.000 1.018 1223 V CB -1.201 30.616 31.823 -0.010 0.000 0.641 1223 V HN 0.196 nan 8.190 nan 0.000 0.445 1224 D N 0.036 120.428 120.400 -0.012 0.000 2.087 1224 D HA -0.110 4.528 4.640 -0.003 0.000 0.192 1224 D C 1.231 177.540 176.300 0.016 0.000 0.993 1224 D CA 1.199 55.202 54.000 0.005 0.000 0.828 1224 D CB -0.235 40.571 40.800 0.009 0.000 0.968 1224 D HN 0.230 nan 8.370 nan 0.000 0.448 1228 R N 1.133 121.644 120.500 0.018 0.000 2.105 1228 R HA 0.016 4.354 4.340 -0.003 0.000 0.239 1228 R C 1.864 178.174 176.300 0.017 0.000 1.135 1228 R CA 1.776 57.889 56.100 0.022 0.000 0.967 1228 R CB -0.119 30.201 30.300 0.034 0.000 0.861 1228 R HN 0.169 nan 8.270 nan 0.000 0.442 1229 A N -0.277 122.551 122.820 0.013 0.000 2.235 1229 A HA 0.159 4.478 4.320 -0.003 0.000 0.208 1229 A C 1.403 178.990 177.584 0.005 0.000 1.172 1229 A CA 0.920 52.962 52.037 0.008 0.000 0.786 1229 A CB -0.134 18.868 19.000 0.002 0.000 0.804 1229 A HN 0.480 nan 8.150 nan 0.000 0.479 1230 G N -1.197 107.607 108.800 0.006 0.000 2.141 1230 G HA2 -0.197 3.762 3.960 -0.003 0.000 0.231 1230 G HA3 -0.197 3.762 3.960 -0.003 0.000 0.231 1230 G C 0.067 174.970 174.900 0.005 0.000 0.984 1230 G CA 0.104 45.207 45.100 0.005 0.000 0.660 1230 G HN 0.444 nan 8.290 nan 0.000 0.525 1231 I N 1.025 121.599 120.570 0.006 0.000 2.395 1231 I HA 0.237 4.406 4.170 -0.003 0.000 0.289 1231 I C 0.880 177.007 176.117 0.018 0.000 1.023 1231 I CA -0.417 60.889 61.300 0.009 0.000 1.350 1231 I CB 1.317 39.320 38.000 0.005 0.000 1.409 1231 I HN 0.039 nan 8.210 nan 0.000 0.507 1232 K N 6.560 126.975 120.400 0.024 0.000 2.310 1232 K HA 0.366 4.684 4.320 -0.003 0.000 0.290 1232 K C -1.112 175.525 176.600 0.062 0.000 1.077 1232 K CA -0.316 55.992 56.287 0.035 0.000 0.922 1232 K CB 0.577 33.093 32.500 0.027 0.000 1.057 1232 K HN 0.414 nan 8.250 nan 0.000 0.479 1233 V N 3.544 123.489 119.914 0.052 0.000 2.547 1233 V HA 0.295 4.414 4.120 -0.003 0.000 0.299 1233 V C -0.159 175.969 176.094 0.057 0.000 1.040 1233 V CA -0.751 61.583 62.300 0.056 0.000 0.913 1233 V CB 1.907 33.744 31.823 0.023 0.000 0.992 1233 V HN 0.762 nan 8.190 nan 0.000 0.449 1234 T N 3.512 118.099 114.554 0.055 0.000 2.791 1234 T HA 0.402 4.751 4.350 -0.003 0.000 0.288 1234 T C -0.344 174.338 174.700 -0.030 0.000 0.999 1234 T CA -0.307 61.813 62.100 0.033 0.000 0.952 1234 T CB 1.336 70.257 68.868 0.089 0.000 0.938 1234 T HN 0.357 nan 8.240 nan 0.000 0.444 1235 V N 3.526 123.429 119.914 -0.018 0.000 2.389 1235 V HA 0.571 4.690 4.120 -0.003 0.000 0.264 1235 V C 0.498 176.572 176.094 -0.033 0.000 1.049 1235 V CA -0.653 61.629 62.300 -0.029 0.000 0.932 1235 V CB 0.337 32.151 31.823 -0.015 0.000 1.011 1235 V HN 1.020 nan 8.190 nan 0.000 0.475 1236 A N 4.350 127.137 122.820 -0.055 0.000 2.271 1236 A HA 0.740 5.059 4.320 -0.003 0.000 0.317 1236 A C 0.597 178.159 177.584 -0.037 0.000 1.245 1236 A CA -0.209 51.798 52.037 -0.050 0.000 0.857 1236 A CB 0.888 19.840 19.000 -0.082 0.000 1.175 1236 A HN 0.932 nan 8.150 nan 0.000 0.512 1237 G N 1.360 110.146 108.800 -0.023 0.000 2.358 1237 G HA2 0.389 4.347 3.960 -0.003 0.000 0.273 1237 G HA3 0.389 4.347 3.960 -0.003 0.000 0.273 1237 G C 0.703 175.593 174.900 -0.016 0.000 1.215 1237 G CA -0.296 44.794 45.100 -0.017 0.000 0.910 1237 G HN 0.853 nan 8.290 nan 0.000 0.467 1238 L N 3.695 124.909 121.223 -0.015 0.000 2.042 1238 L HA -0.049 4.289 4.340 -0.003 0.000 0.210 1238 L C 2.812 179.678 176.870 -0.007 0.000 1.076 1238 L CA 2.781 57.614 54.840 -0.011 0.000 0.749 1238 L CB -0.453 41.603 42.059 -0.005 0.000 0.893 1238 L HN 0.552 nan 8.230 nan 0.000 0.432 1239 A N -1.626 121.191 122.820 -0.005 0.000 1.855 1239 A HA 0.377 4.695 4.320 -0.003 0.000 0.215 1239 A C 1.527 179.109 177.584 -0.004 0.000 1.191 1239 A CA 1.619 53.654 52.037 -0.003 0.000 0.613 1239 A CB -0.851 18.148 19.000 -0.003 0.000 0.829 1239 A HN 0.584 nan 8.150 nan 0.000 0.442 1240 G N -1.993 106.804 108.800 -0.004 0.000 2.637 1240 G HA2 0.363 4.322 3.960 -0.003 0.000 0.112 1240 G HA3 0.363 4.322 3.960 -0.003 0.000 0.112 1240 G C -0.327 174.571 174.900 -0.003 0.000 1.181 1240 G CA 0.096 45.194 45.100 -0.003 0.000 1.150 1240 G HN 0.054 nan 8.290 nan 0.000 0.561 1241 K N 0.728 121.127 120.400 -0.002 0.000 2.414 1241 K HA 0.273 4.591 4.320 -0.003 0.000 0.204 1241 K C -0.692 175.907 176.600 -0.001 0.000 1.026 1241 K CA -0.292 55.995 56.287 -0.001 0.000 1.108 1241 K CB 0.697 33.197 32.500 0.001 0.000 0.855 1241 K HN 0.257 nan 8.250 nan 0.000 0.517 1242 D N 1.997 122.396 120.400 -0.002 0.000 2.329 1242 D HA 0.152 4.790 4.640 -0.003 0.000 0.246 1242 D C -2.411 173.888 176.300 -0.003 0.000 1.111 1242 D CA -1.726 52.273 54.000 -0.002 0.000 0.941 1242 D CB 0.766 41.565 40.800 -0.002 0.000 1.169 1242 D HN -0.157 nan 8.370 nan 0.000 0.441 1243 P HA -0.029 nan 4.420 nan 0.000 0.265 1243 P C -0.619 176.678 177.300 -0.004 0.000 1.187 1243 P CA 0.100 63.199 63.100 -0.003 0.000 0.766 1243 P CB 0.555 32.254 31.700 -0.002 0.000 0.820 1244 V N 3.897 123.808 119.914 -0.006 0.000 2.417 1244 V HA 0.253 4.371 4.120 -0.003 0.000 0.291 1244 V C 0.242 176.332 176.094 -0.007 0.000 1.024 1244 V CA -0.424 61.871 62.300 -0.007 0.000 0.861 1244 V CB 1.290 33.108 31.823 -0.009 0.000 0.985 1244 V HN 0.470 nan 8.190 nan 0.000 0.436 1245 Q N 3.502 123.298 119.800 -0.008 0.000 2.349 1245 Q HA 0.320 4.659 4.340 -0.003 0.000 0.254 1245 Q C -0.435 175.559 176.000 -0.011 0.000 0.980 1245 Q CA -0.444 55.354 55.803 -0.008 0.000 0.924 1245 Q CB 0.851 29.585 28.738 -0.007 0.000 1.209 1245 Q HN 0.891 nan 8.270 nan 0.000 0.445 1246 C N 1.607 120.900 119.300 -0.012 0.000 2.560 1246 C HA 0.097 4.556 4.460 -0.003 0.000 0.334 1246 C C 2.288 177.267 174.990 -0.018 0.000 1.404 1246 C CA 0.094 59.102 59.018 -0.016 0.000 2.410 1246 C CB 0.726 28.455 27.740 -0.017 0.000 2.268 1246 C HN 1.096 nan 8.230 nan 0.000 0.673 1247 S N 0.735 116.421 115.700 -0.023 0.000 2.387 1247 S HA -0.196 4.272 4.470 -0.003 0.000 0.230 1247 S C 1.202 175.789 174.600 -0.022 0.000 1.035 1247 S CA 1.539 59.724 58.200 -0.026 0.000 1.014 1247 S CB -0.296 62.882 63.200 -0.036 0.000 0.836 1247 S HN 0.743 nan 8.310 nan 0.000 0.466 1248 R N 1.028 121.516 120.500 -0.020 0.000 2.609 1248 R HA 0.322 4.661 4.340 -0.003 0.000 0.326 1248 R C -0.362 175.931 176.300 -0.011 0.000 1.090 1248 R CA 0.231 56.322 56.100 -0.015 0.000 1.072 1248 R CB -0.475 29.817 30.300 -0.014 0.000 1.330 1248 R HN 0.267 nan 8.270 nan 0.000 0.572 1249 D N -1.610 118.784 120.400 -0.011 0.000 3.079 1249 D HA -0.160 4.478 4.640 -0.003 0.000 0.214 1249 D C -0.510 175.786 176.300 -0.007 0.000 1.145 1249 D CA 0.784 54.779 54.000 -0.008 0.000 0.958 1249 D CB -1.313 39.483 40.800 -0.007 0.000 1.117 1249 D HN 0.056 nan 8.370 nan 0.000 0.416 1250 V N 0.967 120.876 119.914 -0.008 0.000 2.555 1250 V HA 0.202 4.320 4.120 -0.003 0.000 0.286 1250 V C 0.861 176.951 176.094 -0.006 0.000 1.044 1250 V CA -0.266 62.030 62.300 -0.006 0.000 1.026 1250 V CB 1.835 33.654 31.823 -0.007 0.000 0.981 1250 V HN -0.058 nan 8.190 nan 0.000 0.480 1251 V N 7.244 127.155 119.914 -0.005 0.000 2.370 1251 V HA 0.485 4.603 4.120 -0.003 0.000 0.283 1251 V C -0.103 175.988 176.094 -0.004 0.000 1.023 1251 V CA -0.335 61.962 62.300 -0.005 0.000 0.857 1251 V CB 1.437 33.258 31.823 -0.003 0.000 0.985 1251 V HN 0.632 nan 8.190 nan 0.000 0.443 1252 I N 3.811 124.378 120.570 -0.005 0.000 2.433 1252 I HA 0.396 4.565 4.170 -0.003 0.000 0.292 1252 I C -0.271 175.844 176.117 -0.004 0.000 1.001 1252 I CA -0.304 60.993 61.300 -0.005 0.000 1.119 1252 I CB 1.815 39.811 38.000 -0.007 0.000 1.289 1252 I HN 0.501 nan 8.210 nan 0.000 0.438 1253 C N 7.693 126.992 119.300 -0.003 0.000 2.373 1253 C HA 0.327 4.785 4.460 -0.003 0.000 0.354 1253 C C -1.624 173.364 174.990 -0.003 0.000 1.249 1253 C CA -1.135 57.882 59.018 -0.002 0.000 1.784 1253 C CB -0.581 27.159 27.740 -0.000 0.000 2.408 1253 C HN 0.496 nan 8.230 nan 0.000 0.542 1254 P HA 0.106 nan 4.420 nan 0.000 0.272 1254 P C 0.239 177.538 177.300 -0.002 0.000 1.223 1254 P CA 0.236 63.333 63.100 -0.006 0.000 0.784 1254 P CB 0.971 32.666 31.700 -0.009 0.000 0.923 1255 D N 0.125 120.524 120.400 -0.000 0.000 2.178 1255 D HA 0.078 4.717 4.640 -0.003 0.000 0.202 1255 D C 0.795 177.100 176.300 0.009 0.000 0.974 1255 D CA 1.386 55.390 54.000 0.006 0.000 0.841 1255 D CB 0.214 41.021 40.800 0.012 0.000 0.953 1255 D HN 0.555 nan 8.370 nan 0.000 0.478 1256 A N -0.228 122.595 122.820 0.005 0.000 2.586 1256 A HA 0.461 4.779 4.320 -0.003 0.000 0.291 1256 A C -0.369 177.214 177.584 -0.001 0.000 1.062 1256 A CA -0.479 51.563 52.037 0.007 0.000 0.666 1256 A CB 0.829 19.840 19.000 0.019 0.000 1.281 1256 A HN 0.030 nan 8.150 nan 0.000 0.421 1257 S N -0.147 115.553 115.700 0.001 0.000 2.589 1257 S HA 0.319 4.787 4.470 -0.003 0.000 0.265 1257 S C 0.997 175.592 174.600 -0.009 0.000 1.342 1257 S CA 0.251 58.449 58.200 -0.004 0.000 1.005 1257 S CB 0.535 63.735 63.200 -0.001 0.000 0.909 1257 S HN 1.707 nan 8.310 nan 0.000 0.555 1258 L N 0.831 122.044 121.223 -0.017 0.000 2.141 1258 L HA 0.054 4.393 4.340 -0.003 0.000 0.209 1258 L C 2.501 179.364 176.870 -0.011 0.000 1.094 1258 L CA 1.956 56.779 54.840 -0.028 0.000 0.763 1258 L CB -1.173 40.865 42.059 -0.034 0.000 0.908 1258 L HN 1.015 nan 8.230 nan 0.000 0.437 1259 E N -0.727 119.470 120.200 -0.004 0.000 2.058 1259 E HA -0.252 4.097 4.350 -0.003 0.000 0.194 1259 E C 1.566 178.176 176.600 0.016 0.000 0.997 1259 E CA 1.657 58.060 56.400 0.004 0.000 0.801 1259 E CB 0.010 29.711 29.700 0.002 0.000 0.746 1259 E HN 0.528 nan 8.360 nan 0.000 0.450 1260 D N -0.212 120.199 120.400 0.017 0.000 2.149 1260 D HA -0.081 4.557 4.640 -0.003 0.000 0.201 1260 D C 1.778 178.109 176.300 0.052 0.000 0.972 1260 D CA 1.125 55.142 54.000 0.028 0.000 0.835 1260 D CB -0.166 40.648 40.800 0.023 0.000 0.966 1260 D HN 0.282 nan 8.370 nan 0.000 0.476 1261 A N 1.147 123.998 122.820 0.052 0.000 1.930 1261 A HA -0.185 4.134 4.320 -0.003 0.000 0.217 1261 A C 2.085 179.775 177.584 0.177 0.000 1.175 1261 A CA 1.419 53.517 52.037 0.102 0.000 0.627 1261 A CB -0.388 18.613 19.000 0.002 0.000 0.815 1261 A HN 0.117 nan 8.150 nan 0.000 0.443 1262 K N 0.232 120.690 120.400 0.097 0.000 2.032 1262 K HA -0.151 4.167 4.320 -0.003 0.000 0.209 1262 K C 1.517 178.190 176.600 0.121 0.000 1.048 1262 K CA 1.690 58.047 56.287 0.117 0.000 0.927 1262 K CB -0.205 32.323 32.500 0.047 0.000 0.712 1262 K HN 0.398 nan 8.250 nan 0.000 0.441 1263 K N 0.690 121.135 120.400 0.074 0.000 2.574 1263 K HA -0.027 4.292 4.320 -0.003 0.000 0.193 1263 K C -0.123 176.501 176.600 0.041 0.000 1.035 1263 K CA 0.405 56.720 56.287 0.047 0.000 0.982 1263 K CB 0.224 32.741 32.500 0.029 0.000 0.795 1263 K HN 0.104 nan 8.250 nan 0.000 0.491 1264 E N 1.199 121.442 120.200 0.071 0.000 2.400 1264 E HA 0.166 4.515 4.350 -0.003 0.000 0.232 1264 E C 0.062 176.601 176.600 -0.102 0.000 0.988 1264 E CA -0.130 56.282 56.400 0.019 0.000 0.823 1264 E CB 0.657 30.393 29.700 0.060 0.000 1.246 1264 E HN 0.386 nan 8.360 nan 0.000 0.441 1265 G N 3.991 112.720 108.800 -0.117 0.000 2.953 1265 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.421 1265 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.421 1265 G C -2.629 172.067 174.900 -0.339 0.000 1.531 1265 G CA -1.016 43.960 45.100 -0.206 0.000 0.971 1265 G HN 0.262 nan 8.290 nan 0.000 0.558 1266 P HA 0.539 nan 4.420 nan 0.000 0.281 1266 P C -0.767 176.294 177.300 -0.398 0.000 1.249 1266 P CA -0.368 62.613 63.100 -0.200 0.000 0.810 1266 P CB 0.426 32.078 31.700 -0.081 0.000 1.008 1267 Y N -0.247 120.048 120.300 -0.008 0.000 2.387 1267 Y HA 0.212 4.761 4.550 -0.002 0.000 0.336 1267 Y C 1.542 177.437 175.900 -0.010 0.000 1.067 1267 Y CA -0.145 57.950 58.100 -0.009 0.000 1.114 1267 Y CB 0.867 39.322 38.460 -0.008 0.000 1.208 1267 Y HN 0.354 nan 8.280 nan 0.000 0.458 1268 D N 1.111 121.575 120.400 0.107 0.000 2.348 1268 D HA -0.005 4.634 4.640 -0.003 0.000 0.216 1268 D C -0.402 175.933 176.300 0.059 0.000 0.970 1268 D CA 0.994 55.028 54.000 0.056 0.000 0.889 1268 D CB 0.718 41.533 40.800 0.025 0.000 0.912 1268 D HN 0.207 nan 8.370 nan 0.000 0.524 1269 V N 0.361 120.329 119.914 0.091 0.000 2.966 1269 V HA 0.167 4.286 4.120 -0.003 0.000 0.288 1269 V C -1.686 174.433 176.094 0.042 0.000 1.380 1269 V CA -0.727 61.601 62.300 0.047 0.000 0.966 1269 V CB 2.412 34.235 31.823 -0.000 0.000 1.115 1269 V HN -0.279 nan 8.190 nan 0.000 0.436 1270 V N 6.946 126.872 119.914 0.020 0.000 2.357 1270 V HA 0.539 4.658 4.120 -0.003 0.000 0.284 1270 V C -0.152 175.946 176.094 0.007 0.000 1.018 1270 V CA -0.497 61.794 62.300 -0.016 0.000 0.841 1270 V CB 1.708 33.524 31.823 -0.011 0.000 0.991 1270 V HN 0.678 nan 8.190 nan 0.000 0.437 1271 V N 6.817 126.730 119.914 -0.000 0.000 2.427 1271 V HA 0.483 4.602 4.120 -0.003 0.000 0.286 1271 V C -0.140 175.993 176.094 0.064 0.000 1.034 1271 V CA -0.515 61.821 62.300 0.061 0.000 0.893 1271 V CB 1.619 33.477 31.823 0.057 0.000 0.982 1271 V HN 0.631 nan 8.190 nan 0.000 0.452 1272 L N 7.015 128.300 121.223 0.104 0.000 2.316 1272 L HA 0.484 4.822 4.340 -0.003 0.000 0.280 1272 L C -2.546 174.346 176.870 0.037 0.000 1.006 1272 L CA -1.626 53.248 54.840 0.056 0.000 0.836 1272 L CB 1.837 43.925 42.059 0.047 0.000 1.221 1272 L HN 0.417 nan 8.230 nan 0.000 0.418 1273 P HA 0.218 nan 4.420 nan 0.000 0.275 1273 P C 0.127 177.393 177.300 -0.056 0.000 1.266 1273 P CA -0.234 62.850 63.100 -0.026 0.000 0.793 1273 P CB 0.852 32.542 31.700 -0.015 0.000 1.074 1274 G N -1.504 107.246 108.800 -0.083 0.000 2.773 1274 G HA2 0.558 4.517 3.960 -0.003 0.000 0.186 1274 G HA3 0.558 4.517 3.960 -0.003 0.000 0.186 1274 G C -0.243 174.618 174.900 -0.066 0.000 1.411 1274 G CA -0.575 44.476 45.100 -0.081 0.000 1.054 1274 G HN 0.816 nan 8.290 nan 0.000 0.579 1275 G N -0.991 107.763 108.800 -0.077 0.000 3.421 1275 G HA2 -0.150 3.809 3.960 -0.003 0.000 0.686 1275 G HA3 -0.150 3.809 3.960 -0.003 0.000 0.686 1275 G C 0.460 175.323 174.900 -0.061 0.000 1.056 1275 G CA 0.246 45.304 45.100 -0.069 0.000 0.891 1275 G HN 0.552 nan 8.290 nan 0.000 0.514 1276 N N 0.488 119.147 118.700 -0.067 0.000 2.061 1276 N HA -0.167 4.572 4.740 -0.003 0.000 0.193 1276 N C 2.414 177.902 175.510 -0.037 0.000 1.030 1276 N CA 1.717 54.735 53.050 -0.053 0.000 0.856 1276 N CB -0.132 38.322 38.487 -0.056 0.000 1.023 1276 N HN 0.682 nan 8.380 nan 0.000 0.424 1277 L N 1.048 122.251 121.223 -0.033 0.000 2.072 1277 L HA 0.090 4.429 4.340 -0.003 0.000 0.205 1277 L C 2.130 178.988 176.870 -0.020 0.000 1.079 1277 L CA 1.679 56.505 54.840 -0.024 0.000 0.752 1277 L CB -1.138 40.908 42.059 -0.021 0.000 0.906 1277 L HN 0.127 nan 8.230 nan 0.000 0.436 1278 G N -0.839 107.947 108.800 -0.024 0.000 2.421 1278 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.216 1278 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.216 1278 G C 1.605 176.495 174.900 -0.015 0.000 1.171 1278 G CA 0.840 45.928 45.100 -0.019 0.000 0.775 1278 G HN 0.621 nan 8.290 nan 0.000 0.543 1279 A N 0.146 122.952 122.820 -0.023 0.000 1.933 1279 A HA -0.106 4.212 4.320 -0.003 0.000 0.218 1279 A C 2.281 179.854 177.584 -0.020 0.000 1.175 1279 A CA 2.084 54.108 52.037 -0.022 0.000 0.628 1279 A CB -0.520 18.461 19.000 -0.032 0.000 0.814 1279 A HN 0.477 nan 8.150 nan 0.000 0.444 1280 Q N -0.079 119.710 119.800 -0.019 0.000 2.050 1280 Q HA -0.224 4.115 4.340 -0.003 0.000 0.202 1280 Q C 1.920 177.918 176.000 -0.004 0.000 0.980 1280 Q CA 2.016 57.810 55.803 -0.015 0.000 0.840 1280 Q CB -0.254 28.476 28.738 -0.013 0.000 0.898 1280 Q HN 0.846 nan 8.270 nan 0.000 0.424 1281 N N -0.201 118.500 118.700 0.002 0.000 2.120 1281 N HA -0.140 4.599 4.740 -0.003 0.000 0.188 1281 N C 1.896 177.426 175.510 0.034 0.000 1.024 1281 N CA 1.026 54.085 53.050 0.014 0.000 0.852 1281 N CB -0.054 38.438 38.487 0.008 0.000 1.003 1281 N HN 0.204 nan 8.380 nan 0.000 0.424 1282 L N 0.492 121.735 121.223 0.033 0.000 2.083 1282 L HA -0.149 4.190 4.340 -0.003 0.000 0.209 1282 L C 2.261 179.208 176.870 0.128 0.000 1.083 1282 L CA 0.922 55.805 54.840 0.072 0.000 0.752 1282 L CB -0.346 41.743 42.059 0.050 0.000 0.899 1282 L HN 0.166 nan 8.230 nan 0.000 0.433 1283 S N -0.507 115.198 115.700 0.009 0.000 2.383 1283 S HA -0.170 4.299 4.470 -0.003 0.000 0.227 1283 S C 1.685 176.274 174.600 -0.020 0.000 1.026 1283 S CA 1.159 59.271 58.200 -0.147 0.000 0.981 1283 S CB -0.147 62.974 63.200 -0.133 0.000 0.818 1283 S HN 0.461 nan 8.310 nan 0.000 0.472 1284 E N 0.963 121.197 120.200 0.058 0.000 2.478 1284 E HA 0.111 4.460 4.350 -0.003 0.000 0.194 1284 E C 0.368 177.040 176.600 0.120 0.000 1.045 1284 E CA -0.181 56.268 56.400 0.083 0.000 0.868 1284 E CB 0.241 29.966 29.700 0.041 0.000 0.885 1284 E HN 0.190 nan 8.360 nan 0.000 0.505 1285 S N 0.121 115.913 115.700 0.152 0.000 2.481 1285 S HA 0.276 4.745 4.470 -0.003 0.000 0.276 1285 S C 0.999 175.624 174.600 0.042 0.000 1.247 1285 S CA -0.070 58.182 58.200 0.088 0.000 1.053 1285 S CB 1.241 64.479 63.200 0.063 0.000 0.925 1285 S HN 0.249 nan 8.310 nan 0.000 0.491 1286 A N 5.530 128.351 122.820 0.003 0.000 1.897 1286 A HA 0.185 4.504 4.320 -0.003 0.000 0.215 1286 A C 2.351 179.880 177.584 -0.092 0.000 1.181 1286 A CA 1.472 53.483 52.037 -0.043 0.000 0.620 1286 A CB -1.259 17.730 19.000 -0.019 0.000 0.821 1286 A HN 1.169 nan 8.150 nan 0.000 0.443 1287 A N -0.438 122.345 122.820 -0.061 0.000 1.902 1287 A HA -0.016 4.303 4.320 -0.003 0.000 0.217 1287 A C 2.207 179.732 177.584 -0.098 0.000 1.181 1287 A CA 1.835 53.834 52.037 -0.063 0.000 0.623 1287 A CB -0.876 18.102 19.000 -0.035 0.000 0.818 1287 A HN 0.378 nan 8.150 nan 0.000 0.443 1288 V N 0.276 120.124 119.914 -0.110 0.000 2.358 1288 V HA -0.255 3.863 4.120 -0.003 0.000 0.246 1288 V C 2.514 178.415 176.094 -0.321 0.000 1.047 1288 V CA 2.282 64.505 62.300 -0.129 0.000 1.035 1288 V CB -0.658 31.166 31.823 0.003 0.000 0.658 1288 V HN 0.689 nan 8.190 nan 0.000 0.452 1289 K N 0.208 120.211 120.400 -0.662 0.000 2.032 1289 K HA -0.288 4.031 4.320 -0.003 0.000 0.209 1289 K C 2.238 178.649 176.600 -0.315 0.000 1.048 1289 K CA 2.230 58.022 56.287 -0.826 0.000 0.927 1289 K CB -0.194 31.907 32.500 -0.665 0.000 0.712 1289 K HN 0.568 nan 8.250 nan 0.000 0.441 1290 E N 0.492 120.568 120.200 -0.207 0.000 2.038 1290 E HA -0.210 4.139 4.350 -0.003 0.000 0.195 1290 E C 2.100 178.650 176.600 -0.082 0.000 1.000 1290 E CA 1.669 58.001 56.400 -0.112 0.000 0.803 1290 E CB -0.102 29.551 29.700 -0.079 0.000 0.750 1290 E HN 0.376 nan 8.360 nan 0.000 0.448 1291 I N 0.838 121.360 120.570 -0.079 0.000 2.226 1291 I HA -0.292 3.876 4.170 -0.003 0.000 0.245 1291 I C 2.441 178.539 176.117 -0.033 0.000 1.100 1291 I CA 0.842 62.117 61.300 -0.042 0.000 1.374 1291 I CB -0.201 37.773 38.000 -0.044 0.000 1.057 1291 I HN 0.233 nan 8.210 nan 0.000 0.413 1292 L N 0.363 121.555 121.223 -0.052 0.000 2.093 1292 L HA -0.197 4.142 4.340 -0.003 0.000 0.208 1292 L C 2.568 179.428 176.870 -0.016 0.000 1.085 1292 L CA 1.411 56.241 54.840 -0.016 0.000 0.755 1292 L CB -0.453 41.613 42.059 0.013 0.000 0.904 1292 L HN 0.188 nan 8.230 nan 0.000 0.435 1293 K N 0.017 120.390 120.400 -0.044 0.000 2.025 1293 K HA -0.168 4.151 4.320 -0.003 0.000 0.207 1293 K C 1.975 178.561 176.600 -0.022 0.000 1.049 1293 K CA 1.369 57.633 56.287 -0.038 0.000 0.933 1293 K CB -0.067 32.399 32.500 -0.057 0.000 0.714 1293 K HN 0.361 nan 8.250 nan 0.000 0.438 1294 E N 0.720 120.909 120.200 -0.019 0.000 2.051 1294 E HA -0.264 4.084 4.350 -0.003 0.000 0.192 1294 E C 2.155 178.760 176.600 0.009 0.000 0.991 1294 E CA 1.154 57.552 56.400 -0.004 0.000 0.799 1294 E CB -0.035 29.666 29.700 0.002 0.000 0.748 1294 E HN 0.180 nan 8.360 nan 0.000 0.449 1295 Q N 1.243 121.053 119.800 0.016 0.000 2.170 1295 Q HA -0.206 4.133 4.340 -0.003 0.000 0.203 1295 Q C 1.800 177.814 176.000 0.023 0.000 0.976 1295 Q CA 1.654 57.474 55.803 0.029 0.000 0.858 1295 Q CB 0.018 28.778 28.738 0.037 0.000 0.907 1295 Q HN 0.316 nan 8.270 nan 0.000 0.433 1296 E N -0.891 119.318 120.200 0.014 0.000 2.112 1296 E HA -0.134 4.215 4.350 -0.003 0.000 0.190 1296 E C 1.144 177.749 176.600 0.009 0.000 0.979 1296 E CA 1.090 57.498 56.400 0.014 0.000 0.814 1296 E CB 0.026 29.730 29.700 0.007 0.000 0.762 1296 E HN 0.448 nan 8.360 nan 0.000 0.460 1297 N N 0.332 119.034 118.700 0.002 0.000 2.396 1297 N HA -0.112 4.626 4.740 -0.003 0.000 0.180 1297 N C 1.247 176.759 175.510 0.004 0.000 1.028 1297 N CA 0.977 54.028 53.050 0.000 0.000 0.893 1297 N CB 0.009 38.492 38.487 -0.006 0.000 0.967 1297 N HN 0.205 nan 8.380 nan 0.000 0.440 1298 R N 0.370 120.875 120.500 0.008 0.000 2.426 1298 R HA 0.234 4.573 4.340 -0.003 0.000 0.263 1298 R C -0.368 175.938 176.300 0.011 0.000 0.961 1298 R CA -0.248 55.856 56.100 0.008 0.000 1.086 1298 R CB 0.165 30.471 30.300 0.010 0.000 1.186 1298 R HN -0.291 nan 8.270 nan 0.000 0.537 1299 K N 0.379 120.787 120.400 0.013 0.000 3.278 1299 K HA -0.141 4.177 4.320 -0.003 0.000 0.270 1299 K C -0.132 176.479 176.600 0.018 0.000 0.955 1299 K CA 1.214 57.511 56.287 0.016 0.000 0.723 1299 K CB -2.076 30.432 32.500 0.013 0.000 1.382 1299 K HN 0.662 nan 8.250 nan 0.000 0.461 1300 G N -0.065 108.749 108.800 0.024 0.000 2.410 1300 G HA2 0.574 4.533 3.960 -0.003 0.000 0.330 1300 G HA3 0.574 4.533 3.960 -0.003 0.000 0.330 1300 G C -0.476 174.442 174.900 0.030 0.000 1.142 1300 G CA -0.943 44.175 45.100 0.028 0.000 0.902 1300 G HN 0.207 nan 8.290 nan 0.000 0.491 1301 L N 0.721 121.960 121.223 0.027 0.000 2.456 1301 L HA 0.458 4.796 4.340 -0.003 0.000 0.272 1301 L C -0.140 176.748 176.870 0.029 0.000 1.189 1301 L CA 0.206 55.059 54.840 0.022 0.000 0.846 1301 L CB 0.386 42.448 42.059 0.006 0.000 1.111 1301 L HN 0.328 nan 8.230 nan 0.000 0.475 1302 I N 4.765 125.357 120.570 0.036 0.000 2.466 1302 I HA 0.607 4.776 4.170 -0.003 0.000 0.289 1302 I C -0.531 175.626 176.117 0.066 0.000 1.026 1302 I CA -0.627 60.702 61.300 0.048 0.000 1.078 1302 I CB 1.793 39.827 38.000 0.055 0.000 1.249 1302 I HN 0.731 nan 8.210 nan 0.000 0.429 1303 A N 5.139 128.014 122.820 0.091 0.000 2.335 1303 A HA 0.925 5.244 4.320 -0.003 0.000 0.304 1303 A C -0.880 176.897 177.584 0.320 0.000 1.118 1303 A CA -0.473 51.681 52.037 0.195 0.000 0.757 1303 A CB 1.477 20.504 19.000 0.046 0.000 1.188 1303 A HN 0.787 nan 8.150 nan 0.000 0.460 1304 A N 2.452 125.440 122.820 0.281 0.000 2.393 1304 A HA 0.813 5.131 4.320 -0.003 0.000 0.306 1304 A C -0.814 176.668 177.584 -0.170 0.000 1.050 1304 A CA -0.419 51.671 52.037 0.089 0.000 0.724 1304 A CB 0.953 19.968 19.000 0.024 0.000 1.248 1304 A HN 1.361 nan 8.150 nan 0.000 0.424 1305 I N 1.557 121.885 120.570 -0.403 0.000 2.740 1305 I HA 0.533 4.701 4.170 -0.003 0.000 0.303 1305 I C 0.892 176.836 176.117 -0.289 0.000 1.044 1305 I CA -0.138 60.789 61.300 -0.620 0.000 1.064 1305 I CB 1.662 38.933 38.000 -1.215 0.000 1.249 1305 I HN 1.291 nan 8.210 nan 0.000 0.433 1306 C N 3.916 123.097 119.300 -0.198 0.000 5.145 1306 C HA -0.352 4.107 4.460 -0.003 0.000 0.287 1306 C C 2.114 177.095 174.990 -0.016 0.000 2.128 1306 C CA 1.293 60.282 59.018 -0.048 0.000 1.936 1306 C CB -1.703 25.995 27.740 -0.068 0.000 3.230 1306 C HN 1.061 nan 8.230 nan 0.000 0.589 1307 A N 0.692 123.486 122.820 -0.044 0.000 2.238 1307 A HA 0.452 4.770 4.320 -0.003 0.000 0.210 1307 A C 2.056 179.616 177.584 -0.041 0.000 1.179 1307 A CA 1.898 53.915 52.037 -0.032 0.000 0.827 1307 A CB -0.857 18.112 19.000 -0.052 0.000 0.856 1307 A HN 1.933 nan 8.150 nan 0.000 0.488 1308 G N 1.149 109.912 108.800 -0.061 0.000 2.432 1308 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.219 1308 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.219 1308 G C -0.422 174.457 174.900 -0.036 0.000 1.135 1308 G CA 1.139 46.211 45.100 -0.048 0.000 0.767 1308 G HN 0.489 nan 8.290 nan 0.000 0.550 1309 P HA -0.045 nan 4.420 nan 0.000 0.225 1309 P C 2.096 179.365 177.300 -0.052 0.000 1.148 1309 P CA 1.691 64.755 63.100 -0.060 0.000 0.779 1309 P CB -0.194 31.451 31.700 -0.093 0.000 0.780 1310 T N -3.515 111.023 114.554 -0.026 0.000 2.962 1310 T HA -0.019 4.329 4.350 -0.003 0.000 0.270 1310 T C 1.827 176.518 174.700 -0.016 0.000 1.088 1310 T CA 0.962 63.061 62.100 -0.002 0.000 1.127 1310 T CB -0.900 67.969 68.868 0.002 0.000 0.883 1310 T HN -0.005 nan 8.240 nan 0.000 0.493 1311 A N 1.458 124.255 122.820 -0.039 0.000 2.015 1311 A HA 0.243 4.561 4.320 -0.003 0.000 0.219 1311 A C 2.341 179.885 177.584 -0.067 0.000 1.163 1311 A CA 0.841 52.820 52.037 -0.096 0.000 0.646 1311 A CB -0.729 18.261 19.000 -0.018 0.000 0.806 1311 A HN 0.558 nan 8.150 nan 0.000 0.448 1312 L N -1.106 120.136 121.223 0.032 0.000 2.109 1312 L HA -0.118 4.221 4.340 -0.003 0.000 0.207 1312 L C 2.514 179.522 176.870 0.230 0.000 1.086 1312 L CA 0.963 55.873 54.840 0.117 0.000 0.760 1312 L CB -0.483 41.626 42.059 0.083 0.000 0.910 1312 L HN 0.483 nan 8.230 nan 0.000 0.437 1313 L N 0.430 121.818 121.223 0.275 0.000 2.027 1313 L HA -0.078 4.260 4.340 -0.003 0.000 0.206 1313 L C 2.639 179.659 176.870 0.251 0.000 1.074 1313 L CA 1.955 57.090 54.840 0.491 0.000 0.745 1313 L CB -0.694 41.630 42.059 0.441 0.000 0.898 1313 L HN 0.107 nan 8.230 nan 0.000 0.433 1314 A N -1.318 121.523 122.820 0.034 0.000 1.978 1314 A HA -0.242 4.077 4.320 -0.003 0.000 0.220 1314 A C 1.771 179.278 177.584 -0.128 0.000 1.170 1314 A CA 1.985 53.955 52.037 -0.113 0.000 0.636 1314 A CB -1.071 17.743 19.000 -0.311 0.000 0.810 1314 A HN 0.785 nan 8.150 nan 0.000 0.448 1315 H N -1.239 117.855 119.070 0.039 0.000 2.542 1315 H HA 0.271 4.826 4.556 -0.002 0.000 0.283 1315 H C -0.491 174.767 175.328 -0.116 0.000 1.059 1315 H CA -0.154 55.879 56.048 -0.024 0.000 1.162 1315 H CB 0.151 29.905 29.762 -0.014 0.000 1.539 1315 H HN 0.567 nan 8.280 nan 0.000 0.543 1316 E N 1.263 121.405 120.200 -0.097 0.000 2.269 1316 E HA -0.182 4.167 4.350 -0.003 0.000 0.223 1316 E C -0.716 175.562 176.600 -0.537 0.000 1.244 1316 E CA -0.008 56.010 56.400 -0.636 0.000 0.713 1316 E CB -0.813 28.480 29.700 -0.678 0.000 1.178 1316 E HN 0.435 nan 8.360 nan 0.000 0.370 1317 I N 0.505 120.990 120.570 -0.141 0.000 2.336 1317 I HA 0.237 4.406 4.170 -0.003 0.000 0.292 1317 I C 1.599 177.810 176.117 0.157 0.000 0.991 1317 I CA 0.760 62.054 61.300 -0.009 0.000 1.227 1317 I CB 0.715 38.765 38.000 0.082 0.000 1.366 1317 I HN 0.393 nan 8.210 nan 0.000 0.466 1318 G N 5.885 114.753 108.800 0.114 0.000 2.198 1318 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.260 1318 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.260 1318 G C 0.382 175.546 174.900 0.439 0.000 1.025 1318 G CA -0.333 44.920 45.100 0.255 0.000 0.769 1318 G HN 0.567 nan 8.290 nan 0.000 0.507 1319 F N -0.124 119.849 119.950 0.038 0.000 2.642 1319 F HA 0.233 4.759 4.527 -0.003 0.000 0.371 1319 F C 1.853 177.606 175.800 -0.078 0.000 1.120 1319 F CA 1.287 59.135 58.000 -0.252 0.000 1.331 1319 F CB 0.603 39.455 39.000 -0.247 0.000 1.044 1319 F HN 0.674 nan 8.300 nan 0.000 0.594 1320 G N 2.014 110.844 108.800 0.050 0.000 2.217 1320 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.246 1320 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.246 1320 G C 0.063 175.070 174.900 0.178 0.000 0.990 1320 G CA 0.011 45.170 45.100 0.099 0.000 0.627 1320 G HN 0.611 nan 8.290 nan 0.000 0.522 1321 S N 0.444 116.331 115.700 0.311 0.000 2.585 1321 S HA 0.448 4.916 4.470 -0.003 0.000 0.273 1321 S C 0.389 175.133 174.600 0.240 0.000 1.339 1321 S CA -0.071 58.288 58.200 0.266 0.000 1.028 1321 S CB 1.608 64.974 63.200 0.276 0.000 0.906 1321 S HN 0.523 nan 8.310 nan 0.000 0.528 1322 K N 2.326 122.802 120.400 0.126 0.000 2.285 1322 K HA 0.428 4.746 4.320 -0.003 0.000 0.286 1322 K C -0.553 176.053 176.600 0.009 0.000 1.072 1322 K CA -0.406 55.922 56.287 0.067 0.000 0.913 1322 K CB 0.125 32.645 32.500 0.033 0.000 1.067 1322 K HN 0.496 nan 8.250 nan 0.000 0.479 1323 V N -0.073 119.811 119.914 -0.050 0.000 3.130 1323 V HA 0.661 4.780 4.120 -0.003 0.000 0.310 1323 V C -0.719 175.171 176.094 -0.340 0.000 1.158 1323 V CA -0.760 61.451 62.300 -0.149 0.000 1.029 1323 V CB 1.740 33.449 31.823 -0.190 0.000 1.057 1323 V HN 0.733 nan 8.190 nan 0.000 0.436 1324 T N 0.964 115.323 114.554 -0.325 0.000 2.907 1324 T HA 0.923 5.272 4.350 -0.003 0.000 0.290 1324 T C -0.312 174.274 174.700 -0.189 0.000 1.066 1324 T CA 0.510 62.316 62.100 -0.489 0.000 1.012 1324 T CB 1.790 70.449 68.868 -0.350 0.000 1.184 1324 T HN 1.812 nan 8.240 nan 0.000 0.522 1325 T N -0.536 113.997 114.554 -0.034 0.000 2.665 1325 T HA 0.444 4.792 4.350 -0.003 0.000 0.303 1325 T C -0.785 173.977 174.700 0.103 0.000 1.334 1325 T CA -0.738 61.404 62.100 0.070 0.000 1.011 1325 T CB 0.511 69.475 68.868 0.161 0.000 1.573 1325 T HN 0.790 nan 8.240 nan 0.000 0.492 1326 H N 1.331 120.414 119.070 0.021 0.000 2.815 1326 H HA 0.322 4.877 4.556 -0.002 0.000 0.350 1326 H C -1.797 173.566 175.328 0.058 0.000 1.080 1326 H CA -0.816 55.242 56.048 0.016 0.000 1.433 1326 H CB 1.074 30.827 29.762 -0.015 0.000 1.432 1326 H HN 0.281 nan 8.280 nan 0.000 0.592 1327 P HA -0.220 nan 4.420 nan 0.000 0.217 1327 P C 1.054 178.381 177.300 0.045 0.000 1.151 1327 P CA 1.514 64.555 63.100 -0.097 0.000 0.849 1327 P CB 0.135 31.714 31.700 -0.202 0.000 0.787 1328 L N -2.358 119.033 121.223 0.281 0.000 2.610 1328 L HA 0.052 4.390 4.340 -0.003 0.000 0.232 1328 L C 1.778 178.713 176.870 0.109 0.000 1.149 1328 L CA 0.605 55.569 54.840 0.208 0.000 0.872 1328 L CB -0.561 41.640 42.059 0.237 0.000 0.992 1328 L HN -0.023 nan 8.230 nan 0.000 0.447 1329 A N -0.908 121.981 122.820 0.115 0.000 2.469 1329 A HA 0.053 4.371 4.320 -0.003 0.000 0.245 1329 A C 2.093 179.688 177.584 0.019 0.000 1.221 1329 A CA -0.244 51.828 52.037 0.058 0.000 0.946 1329 A CB 0.096 19.139 19.000 0.073 0.000 1.049 1329 A HN 0.182 nan 8.150 nan 0.000 0.529 1330 K N 0.884 121.258 120.400 -0.043 0.000 2.009 1330 K HA -0.224 4.095 4.320 -0.003 0.000 0.210 1330 K C 0.944 177.408 176.600 -0.227 0.000 1.049 1330 K CA 2.045 58.173 56.287 -0.265 0.000 0.929 1330 K CB -0.225 31.924 32.500 -0.586 0.000 0.714 1330 K HN 0.387 nan 8.250 nan 0.000 0.440 1331 D N 1.033 121.335 120.400 -0.162 0.000 2.178 1331 D HA -0.137 4.502 4.640 -0.003 0.000 0.201 1331 D C 1.025 177.292 176.300 -0.055 0.000 0.980 1331 D CA 0.829 54.761 54.000 -0.112 0.000 0.842 1331 D CB -0.003 40.745 40.800 -0.086 0.000 0.948 1331 D HN 0.316 nan 8.370 nan 0.000 0.472 1336 G N 1.693 110.345 108.800 -0.246 0.000 2.195 1336 G HA2 0.076 4.035 3.960 -0.003 0.000 0.224 1336 G HA3 0.076 4.035 3.960 -0.003 0.000 0.224 1336 G C 0.909 175.315 174.900 -0.824 0.000 0.990 1336 G CA 0.639 45.418 45.100 -0.536 0.000 0.639 1336 G HN 1.840 nan 8.290 nan 0.000 0.514 1337 G N -0.156 108.335 108.800 -0.514 0.000 2.249 1337 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.273 1337 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.273 1337 G C 0.525 175.127 174.900 -0.496 0.000 1.036 1337 G CA 1.098 45.971 45.100 -0.378 0.000 0.824 1337 G HN 1.074 nan 8.290 nan 0.000 0.504 1338 H N -1.611 117.183 119.070 -0.459 0.000 2.543 1338 H HA 0.311 4.866 4.556 -0.003 0.000 0.269 1338 H C 0.473 175.204 175.328 -0.995 0.000 1.005 1338 H CA 0.856 56.319 56.048 -0.975 0.000 1.146 1338 H CB 0.134 28.742 29.762 -1.923 0.000 1.353 1338 H HN 0.654 nan 8.280 nan 0.000 0.595 1339 Y N -1.265 119.005 120.300 -0.050 0.000 2.670 1339 Y HA 0.286 4.835 4.550 -0.003 0.000 0.334 1339 Y C 0.124 176.050 175.900 0.043 0.000 1.185 1339 Y CA -1.063 57.061 58.100 0.040 0.000 1.053 1339 Y CB 1.171 39.688 38.460 0.094 0.000 1.298 1339 Y HN -0.310 nan 8.280 nan 0.000 0.459 1340 T N 1.187 115.890 114.554 0.249 0.000 2.779 1340 T HA 0.294 4.642 4.350 -0.003 0.000 0.280 1340 T C -1.365 173.439 174.700 0.173 0.000 0.987 1340 T CA -0.471 61.727 62.100 0.163 0.000 0.966 1340 T CB 0.150 69.081 68.868 0.104 0.000 0.933 1340 T HN 0.376 nan 8.240 nan 0.000 0.442 1341 Y N 2.389 122.720 120.300 0.051 0.000 2.304 1341 Y HA 0.484 5.033 4.550 -0.002 0.000 0.327 1341 Y C 0.576 176.485 175.900 0.016 0.000 1.209 1341 Y CA 0.056 58.172 58.100 0.027 0.000 1.299 1341 Y CB 0.998 39.466 38.460 0.013 0.000 1.249 1341 Y HN 0.574 nan 8.280 nan 0.000 0.519 1342 S N 3.082 118.409 115.700 -0.621 0.000 2.536 1342 S HA 0.274 4.742 4.470 -0.003 0.000 0.287 1342 S C 0.052 174.403 174.600 -0.416 0.000 1.101 1342 S CA -0.683 57.306 58.200 -0.351 0.000 0.950 1342 S CB 1.541 64.598 63.200 -0.237 0.000 1.056 1342 S HN 0.768 nan 8.310 nan 0.000 0.481 1343 E N 2.919 123.033 120.200 -0.143 0.000 2.479 1343 E HA 0.217 4.565 4.350 -0.003 0.000 0.193 1343 E C -0.056 176.501 176.600 -0.071 0.000 1.049 1343 E CA 0.172 56.534 56.400 -0.063 0.000 0.870 1343 E CB -0.029 29.678 29.700 0.012 0.000 0.944 1343 E HN 0.746 nan 8.360 nan 0.000 0.492 1344 N N 0.355 119.003 118.700 -0.087 0.000 2.458 1344 N HA 0.006 4.744 4.740 -0.003 0.000 0.258 1344 N C 0.729 176.206 175.510 -0.054 0.000 1.219 1344 N CA -0.093 52.924 53.050 -0.055 0.000 0.902 1344 N CB 0.621 39.080 38.487 -0.047 0.000 1.076 1344 N HN 0.073 nan 8.380 nan 0.000 0.455 1345 R N 0.852 121.338 120.500 -0.023 0.000 2.127 1345 R HA -0.041 4.297 4.340 -0.003 0.000 0.238 1345 R C -0.096 176.209 176.300 0.008 0.000 1.134 1345 R CA 0.790 56.884 56.100 -0.010 0.000 0.975 1345 R CB 0.103 30.411 30.300 0.013 0.000 0.865 1345 R HN 0.306 nan 8.270 nan 0.000 0.447 1346 V N 0.621 120.548 119.914 0.022 0.000 2.686 1346 V HA 0.241 4.360 4.120 -0.003 0.000 0.306 1346 V C -1.150 174.959 176.094 0.024 0.000 1.065 1346 V CA -0.886 61.451 62.300 0.060 0.000 0.894 1346 V CB 2.137 34.017 31.823 0.096 0.000 1.004 1346 V HN -0.017 nan 8.190 nan 0.000 0.424 1347 E N 3.429 123.643 120.200 0.023 0.000 2.256 1347 E HA 0.566 4.915 4.350 -0.003 0.000 0.268 1347 E C -1.032 175.581 176.600 0.021 0.000 0.877 1347 E CA -0.659 55.739 56.400 -0.004 0.000 0.757 1347 E CB 1.878 31.542 29.700 -0.060 0.000 1.183 1347 E HN 0.607 nan 8.360 nan 0.000 0.418 1348 K N 3.528 123.938 120.400 0.017 0.000 2.559 1348 K HA 0.347 4.665 4.320 -0.003 0.000 0.249 1348 K C -1.540 175.073 176.600 0.022 0.000 0.958 1348 K CA -0.640 55.661 56.287 0.024 0.000 0.901 1348 K CB 0.903 33.415 32.500 0.019 0.000 1.124 1348 K HN 0.379 nan 8.250 nan 0.000 0.437 1349 D N 4.060 124.478 120.400 0.031 0.000 2.472 1349 D HA 0.385 5.024 4.640 -0.003 0.000 0.234 1349 D C 0.731 177.058 176.300 0.044 0.000 1.088 1349 D CA 0.919 54.942 54.000 0.038 0.000 0.882 1349 D CB 0.937 41.768 40.800 0.052 0.000 1.037 1349 D HN 0.814 nan 8.370 nan 0.000 0.520 1350 G N 3.230 112.051 108.800 0.035 0.000 2.596 1350 G HA2 -0.306 3.653 3.960 -0.003 0.000 0.304 1350 G HA3 -0.306 3.653 3.960 -0.003 0.000 0.304 1350 G C 0.750 175.669 174.900 0.031 0.000 1.189 1350 G CA 0.342 45.462 45.100 0.033 0.000 0.986 1350 G HN 0.553 nan 8.290 nan 0.000 0.548 1351 L N 1.103 122.348 121.223 0.037 0.000 2.629 1351 L HA 0.364 4.702 4.340 -0.003 0.000 0.230 1351 L C 0.215 177.111 176.870 0.043 0.000 1.151 1351 L CA -0.148 54.712 54.840 0.034 0.000 0.924 1351 L CB -0.062 42.016 42.059 0.032 0.000 1.137 1351 L HN 0.229 nan 8.230 nan 0.000 0.457 1352 I N 1.559 122.160 120.570 0.052 0.000 2.354 1352 I HA 0.286 4.455 4.170 -0.003 0.000 0.286 1352 I C -0.488 175.661 176.117 0.054 0.000 1.007 1352 I CA -0.234 61.102 61.300 0.060 0.000 1.167 1352 I CB 1.918 39.965 38.000 0.079 0.000 1.320 1352 I HN 0.008 nan 8.210 nan 0.000 0.458 1353 L N 7.805 129.069 121.223 0.068 0.000 2.325 1353 L HA 0.630 4.969 4.340 -0.003 0.000 0.281 1353 L C -0.079 176.899 176.870 0.180 0.000 1.004 1353 L CA -0.039 54.858 54.840 0.094 0.000 0.823 1353 L CB 1.659 43.752 42.059 0.057 0.000 1.236 1353 L HN 0.770 nan 8.230 nan 0.000 0.415 1354 T N 0.439 115.079 114.554 0.143 0.000 2.901 1354 T HA 0.722 5.071 4.350 -0.003 0.000 0.293 1354 T C -0.622 174.120 174.700 0.070 0.000 1.084 1354 T CA -0.729 61.429 62.100 0.096 0.000 1.008 1354 T CB 1.985 70.833 68.868 -0.033 0.000 1.170 1354 T HN 0.491 nan 8.240 nan 0.000 0.509 1355 S N -1.141 114.492 115.700 -0.113 0.000 2.607 1355 S HA 0.462 4.930 4.470 -0.003 0.000 0.273 1355 S C 0.673 175.163 174.600 -0.185 0.000 1.148 1355 S CA -0.892 57.223 58.200 -0.142 0.000 0.833 1355 S CB 1.718 64.795 63.200 -0.205 0.000 1.130 1355 S HN 0.705 nan 8.310 nan 0.000 0.470 1356 R N 1.048 121.481 120.500 -0.111 0.000 2.062 1356 R HA 0.239 4.577 4.340 -0.003 0.000 0.226 1356 R C 1.198 177.492 176.300 -0.010 0.000 1.125 1356 R CA 1.137 57.194 56.100 -0.072 0.000 0.966 1356 R CB -0.677 29.578 30.300 -0.075 0.000 0.861 1356 R HN 0.721 nan 8.270 nan 0.000 0.433 1357 G N -1.232 107.556 108.800 -0.020 0.000 2.494 1357 G HA2 0.208 4.167 3.960 -0.003 0.000 0.308 1357 G HA3 0.208 4.167 3.960 -0.003 0.000 0.308 1357 G C -2.491 172.407 174.900 -0.004 0.000 1.263 1357 G CA -0.744 44.389 45.100 0.054 0.000 0.840 1357 G HN -0.234 nan 8.290 nan 0.000 0.479 1358 P HA -0.007 nan 4.420 nan 0.000 0.215 1358 P C 1.983 179.304 177.300 0.034 0.000 1.153 1358 P CA 2.097 65.198 63.100 0.001 0.000 0.853 1358 P CB 0.020 31.728 31.700 0.014 0.000 0.788 1359 G N -1.230 107.607 108.800 0.061 0.000 2.559 1359 G HA2 -0.168 3.791 3.960 -0.003 0.000 0.216 1359 G HA3 -0.168 3.791 3.960 -0.003 0.000 0.216 1359 G C 1.090 176.053 174.900 0.106 0.000 1.126 1359 G CA 1.413 46.568 45.100 0.091 0.000 0.778 1359 G HN 0.409 nan 8.290 nan 0.000 0.543 1360 T N -3.483 111.113 114.554 0.071 0.000 3.129 1360 T HA 0.288 4.637 4.350 -0.003 0.000 0.267 1360 T C 2.005 176.773 174.700 0.114 0.000 1.018 1360 T CA 0.620 62.773 62.100 0.088 0.000 0.903 1360 T CB 0.483 69.375 68.868 0.040 0.000 1.067 1360 T HN -0.004 nan 8.240 nan 0.000 0.549 1361 S N 1.064 116.804 115.700 0.066 0.000 2.382 1361 S HA 0.071 4.539 4.470 -0.003 0.000 0.228 1361 S C 1.193 175.818 174.600 0.042 0.000 1.027 1361 S CA 0.990 59.209 58.200 0.031 0.000 0.991 1361 S CB -0.487 62.634 63.200 -0.132 0.000 0.823 1361 S HN 0.574 nan 8.310 nan 0.000 0.469 1362 F N 1.756 121.770 119.950 0.107 0.000 2.113 1362 F HA -0.052 4.473 4.527 -0.002 0.000 0.297 1362 F C 2.452 178.301 175.800 0.081 0.000 1.103 1362 F CA 1.062 59.110 58.000 0.080 0.000 1.248 1362 F CB -0.367 38.663 39.000 0.049 0.000 0.999 1362 F HN 0.197 nan 8.300 nan 0.000 0.475 1363 E N -0.357 120.011 120.200 0.280 0.000 2.110 1363 E HA -0.230 4.118 4.350 -0.003 0.000 0.193 1363 E C 1.923 178.631 176.600 0.179 0.000 0.988 1363 E CA 1.324 57.835 56.400 0.185 0.000 0.804 1363 E CB -0.422 29.367 29.700 0.148 0.000 0.745 1363 E HN 0.367 nan 8.360 nan 0.000 0.458 1364 F N 1.818 121.789 119.950 0.035 0.000 2.069 1364 F HA -0.203 4.323 4.527 -0.001 0.000 0.298 1364 F C 2.242 178.044 175.800 0.004 0.000 1.113 1364 F CA 1.569 59.573 58.000 0.006 0.000 1.214 1364 F CB -0.667 38.325 39.000 -0.015 0.000 0.978 1364 F HN -0.028 nan 8.300 nan 0.000 0.474 1365 A N 0.743 123.544 122.820 -0.031 0.000 1.883 1365 A HA -0.168 4.150 4.320 -0.003 0.000 0.217 1365 A C 2.349 179.870 177.584 -0.106 0.000 1.186 1365 A CA 2.007 53.955 52.037 -0.150 0.000 0.624 1365 A CB -1.326 17.650 19.000 -0.040 0.000 0.822 1365 A HN 0.518 nan 8.150 nan 0.000 0.444 1366 L N -0.933 120.288 121.223 -0.003 0.000 2.141 1366 L HA -0.158 4.180 4.340 -0.003 0.000 0.209 1366 L C 3.005 179.857 176.870 -0.030 0.000 1.094 1366 L CA 0.867 55.711 54.840 0.007 0.000 0.763 1366 L CB -0.470 41.623 42.059 0.057 0.000 0.908 1366 L HN 0.447 nan 8.230 nan 0.000 0.437 1367 A N 0.121 122.912 122.820 -0.049 0.000 1.969 1367 A HA -0.115 4.204 4.320 -0.003 0.000 0.218 1367 A C 2.199 179.721 177.584 -0.104 0.000 1.169 1367 A CA 1.201 53.205 52.037 -0.055 0.000 0.635 1367 A CB -0.484 18.497 19.000 -0.032 0.000 0.810 1367 A HN 0.361 nan 8.150 nan 0.000 0.445 1368 I N -0.715 119.742 120.570 -0.188 0.000 2.286 1368 I HA -0.158 4.011 4.170 -0.003 0.000 0.245 1368 I C 2.263 178.314 176.117 -0.110 0.000 1.104 1368 I CA 0.785 61.968 61.300 -0.196 0.000 1.397 1368 I CB -0.244 37.564 38.000 -0.319 0.000 1.072 1368 I HN 0.128 nan 8.210 nan 0.000 0.417 1369 V N 0.999 120.861 119.914 -0.088 0.000 2.343 1369 V HA -0.299 3.819 4.120 -0.003 0.000 0.247 1369 V C 2.494 178.568 176.094 -0.033 0.000 1.051 1369 V CA 2.213 64.485 62.300 -0.048 0.000 1.036 1369 V CB -0.635 31.171 31.823 -0.028 0.000 0.654 1369 V HN 0.507 nan 8.190 nan 0.000 0.451 1370 E N 0.445 120.626 120.200 -0.032 0.000 2.072 1370 E HA -0.199 4.149 4.350 -0.003 0.000 0.191 1370 E C 2.176 178.763 176.600 -0.022 0.000 0.985 1370 E CA 1.304 57.692 56.400 -0.020 0.000 0.801 1370 E CB -0.257 29.434 29.700 -0.014 0.000 0.750 1370 E HN 0.551 nan 8.360 nan 0.000 0.452 1371 A N 0.197 122.998 122.820 -0.032 0.000 1.972 1371 A HA -0.108 4.211 4.320 -0.003 0.000 0.219 1371 A C 1.928 179.498 177.584 -0.023 0.000 1.169 1371 A CA 1.037 53.058 52.037 -0.027 0.000 0.635 1371 A CB -0.191 18.787 19.000 -0.037 0.000 0.810 1371 A HN 0.292 nan 8.150 nan 0.000 0.446 1372 L N -0.808 120.399 121.223 -0.027 0.000 2.269 1372 L HA 0.141 4.479 4.340 -0.003 0.000 0.200 1372 L C 1.537 178.399 176.870 -0.014 0.000 1.069 1372 L CA 1.190 56.019 54.840 -0.019 0.000 0.804 1372 L CB -0.353 41.693 42.059 -0.022 0.000 0.987 1372 L HN 0.295 nan 8.230 nan 0.000 0.468 1373 N N -0.566 118.126 118.700 -0.014 0.000 2.220 1373 N HA 0.284 5.023 4.740 -0.003 0.000 0.195 1373 N C 0.656 176.161 175.510 -0.008 0.000 1.123 1373 N CA 0.906 53.950 53.050 -0.010 0.000 0.874 1373 N CB 1.139 39.621 38.487 -0.008 0.000 0.995 1373 N HN 0.268 nan 8.380 nan 0.000 0.498 1374 G N 1.337 110.132 108.800 -0.009 0.000 2.663 1374 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.686 1374 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.686 1374 G C 0.261 175.158 174.900 -0.005 0.000 1.288 1374 G CA -0.415 44.681 45.100 -0.006 0.000 0.836 1374 G HN 0.104 nan 8.290 nan 0.000 0.584 1375 K N -0.097 120.301 120.400 -0.003 0.000 2.097 1375 K HA -0.069 4.250 4.320 -0.003 0.000 0.206 1375 K C 2.180 178.780 176.600 -0.000 0.000 1.049 1375 K CA 1.736 58.022 56.287 -0.001 0.000 0.933 1375 K CB -0.018 32.481 32.500 -0.000 0.000 0.717 1375 K HN 0.432 nan 8.250 nan 0.000 0.442 1376 E N 1.100 121.300 120.200 -0.001 0.000 2.051 1376 E HA -0.127 4.222 4.350 -0.003 0.000 0.192 1376 E C 1.897 178.498 176.600 0.001 0.000 0.991 1376 E CA 0.975 57.375 56.400 0.000 0.000 0.799 1376 E CB -0.157 29.543 29.700 -0.000 0.000 0.748 1376 E HN 0.003 nan 8.360 nan 0.000 0.449 1377 V N 0.845 120.759 119.914 0.000 0.000 2.407 1377 V HA -0.271 3.848 4.120 -0.003 0.000 0.248 1377 V C 2.339 178.435 176.094 0.003 0.000 1.055 1377 V CA 1.812 64.112 62.300 0.001 0.000 1.049 1377 V CB -0.981 30.842 31.823 -0.001 0.000 0.662 1377 V HN 0.408 nan 8.190 nan 0.000 0.455 1378 A N 0.044 122.865 122.820 0.002 0.000 1.902 1378 A HA -0.118 4.201 4.320 -0.003 0.000 0.217 1378 A C 2.436 180.026 177.584 0.010 0.000 1.181 1378 A CA 2.105 54.145 52.037 0.006 0.000 0.623 1378 A CB -0.775 18.226 19.000 0.002 0.000 0.818 1378 A HN 0.569 nan 8.150 nan 0.000 0.443 1379 A N -0.620 122.204 122.820 0.006 0.000 1.902 1379 A HA -0.208 4.110 4.320 -0.003 0.000 0.217 1379 A C 2.121 179.708 177.584 0.005 0.000 1.181 1379 A CA 1.636 53.675 52.037 0.005 0.000 0.623 1379 A CB -0.599 18.402 19.000 0.002 0.000 0.818 1379 A HN 0.664 nan 8.150 nan 0.000 0.443 1380 Q N -0.476 119.327 119.800 0.005 0.000 2.084 1380 Q HA -0.126 4.212 4.340 -0.003 0.000 0.202 1380 Q C 2.122 178.127 176.000 0.009 0.000 0.978 1380 Q CA 1.708 57.514 55.803 0.005 0.000 0.844 1380 Q CB -0.401 28.340 28.738 0.005 0.000 0.898 1380 Q HN 0.497 nan 8.270 nan 0.000 0.426 1381 V N 1.367 121.290 119.914 0.014 0.000 2.427 1381 V HA -0.254 3.864 4.120 -0.003 0.000 0.248 1381 V C 2.283 178.394 176.094 0.028 0.000 1.051 1381 V CA 1.870 64.184 62.300 0.023 0.000 1.048 1381 V CB -0.515 31.325 31.823 0.028 0.000 0.666 1381 V HN 0.328 nan 8.190 nan 0.000 0.456 1382 K N 0.507 120.920 120.400 0.022 0.000 2.057 1382 K HA -0.159 4.160 4.320 -0.003 0.000 0.206 1382 K C 2.254 178.849 176.600 -0.007 0.000 1.050 1382 K CA 1.437 57.732 56.287 0.014 0.000 0.935 1382 K CB -0.390 32.116 32.500 0.011 0.000 0.715 1382 K HN 0.370 nan 8.250 nan 0.000 0.439 1383 A N 1.880 124.697 122.820 -0.005 0.000 1.896 1383 A HA -0.177 4.142 4.320 -0.003 0.000 0.220 1383 A C -0.393 177.181 177.584 -0.016 0.000 1.206 1383 A CA 1.991 54.020 52.037 -0.012 0.000 0.647 1383 A CB -1.870 17.126 19.000 -0.006 0.000 0.828 1383 A HN 0.433 nan 8.150 nan 0.000 0.455 1384 P HA -0.026 nan 4.420 nan 0.000 0.226 1384 P C 1.102 178.391 177.300 -0.018 0.000 1.153 1384 P CA 0.565 63.660 63.100 -0.008 0.000 0.777 1384 P CB -0.129 31.574 31.700 0.005 0.000 0.794 1385 L N -1.524 119.681 121.223 -0.030 0.000 2.362 1385 L HA -0.058 4.281 4.340 -0.003 0.000 0.219 1385 L C 0.595 177.391 176.870 -0.122 0.000 1.134 1385 L CA 0.300 55.098 54.840 -0.070 0.000 0.807 1385 L CB -0.730 41.267 42.059 -0.104 0.000 0.927 1385 L HN -0.223 nan 8.230 nan 0.000 0.447 1386 V N -0.189 119.667 119.914 -0.096 0.000 5.658 1386 V HA -0.266 3.852 4.120 -0.003 0.000 0.312 1386 V C 0.436 176.444 176.094 -0.143 0.000 0.480 1386 V CA 0.405 62.648 62.300 -0.095 0.000 0.684 1386 V CB -2.400 29.380 31.823 -0.073 0.000 0.426 1386 V HN 0.259 nan 8.190 nan 0.000 1.241 1387 L N 0.294 121.414 121.223 -0.172 0.000 2.453 1387 L HA 0.467 4.805 4.340 -0.003 0.000 0.261 1387 L C 0.912 177.711 176.870 -0.117 0.000 1.179 1387 L CA -0.420 54.296 54.840 -0.207 0.000 0.813 1387 L CB 0.708 42.635 42.059 -0.221 0.000 1.110 1387 L HN 0.446 nan 8.230 nan 0.000 0.466 1388 K N 0.000 120.340 120.400 -0.100 0.000 2.780 1388 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 1388 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 1388 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 1388 K HN 0.000 nan 8.250 nan 0.000 0.543