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 2v14_1_A DATA FIRST_RESID 1179 DATA SEQUENCE DLKDPIKISI PRYVLCGQGK DAHFEFEVKI TVLDETWTVF RRYSRFREXH DATA SEQUENCE KTLKLKYAEL AALEFPPKKL FGNKDERVIA ERRSHLEKYL RDFFSVXLQS DATA SEQUENCE ATSPLHINKV GLTLSKHTIC EFSPFFKKGV FDYS 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 1179 D HA 0.000 nan 4.640 nan 0.000 0.175 1179 D C 0.000 176.279 176.300 -0.034 0.000 2.045 1179 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 1179 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 1180 L N 0.405 121.607 121.223 -0.034 0.000 2.509 1180 L HA 0.280 4.620 4.340 -0.001 0.000 0.222 1180 L C 2.182 179.023 176.870 -0.048 0.000 1.123 1180 L CA 0.484 55.299 54.840 -0.042 0.000 0.856 1180 L CB 0.019 42.054 42.059 -0.039 0.000 0.985 1180 L HN -0.042 nan 8.230 nan 0.000 0.456 1181 K N -0.746 119.630 120.400 -0.040 0.000 2.323 1181 K HA 0.010 4.329 4.320 -0.001 0.000 0.197 1181 K C 0.172 176.749 176.600 -0.039 0.000 1.043 1181 K CA 0.367 56.631 56.287 -0.038 0.000 0.997 1181 K CB 0.345 32.828 32.500 -0.028 0.000 0.807 1181 K HN -0.043 nan 8.250 nan 0.000 0.497 1182 D N 0.625 121.000 120.400 -0.041 0.000 2.634 1182 D HA 0.111 4.750 4.640 -0.001 0.000 0.318 1182 D C -1.893 174.368 176.300 -0.065 0.000 1.226 1182 D CA -1.984 51.988 54.000 -0.047 0.000 0.899 1182 D CB 1.030 41.809 40.800 -0.035 0.000 1.025 1182 D HN -0.030 nan 8.370 nan 0.000 0.501 1183 P HA 0.087 nan 4.420 nan 0.000 0.227 1183 P C 0.370 177.587 177.300 -0.138 0.000 1.161 1183 P CA 0.274 63.316 63.100 -0.095 0.000 0.788 1183 P CB 0.925 32.567 31.700 -0.096 0.000 0.822 1184 I N 0.593 121.048 120.570 -0.191 0.000 2.382 1184 I HA 0.292 4.461 4.170 -0.001 0.000 0.286 1184 I C 0.335 176.305 176.117 -0.245 0.000 1.002 1184 I CA -0.790 60.322 61.300 -0.312 0.000 1.135 1184 I CB 1.732 39.371 38.000 -0.601 0.000 1.288 1184 I HN -0.314 nan 8.210 nan 0.000 0.448 1185 K N 6.965 127.237 120.400 -0.213 0.000 2.203 1185 K HA 0.726 5.046 4.320 -0.001 0.000 0.251 1185 K C -1.037 175.472 176.600 -0.152 0.000 0.944 1185 K CA -0.865 55.341 56.287 -0.135 0.000 0.829 1185 K CB 3.254 35.702 32.500 -0.086 0.000 1.125 1185 K HN 0.550 nan 8.250 nan 0.000 0.430 1186 I N 0.295 120.828 120.570 -0.061 0.000 2.692 1186 I HA 0.250 4.419 4.170 -0.001 0.000 0.293 1186 I C -1.248 174.895 176.117 0.043 0.000 1.200 1186 I CA -0.044 61.248 61.300 -0.014 0.000 1.036 1186 I CB 1.937 39.983 38.000 0.077 0.000 1.258 1186 I HN 0.832 nan 8.210 nan 0.000 0.421 1187 S N 6.677 122.403 115.700 0.043 0.000 2.607 1187 S HA 0.693 5.162 4.470 -0.001 0.000 0.273 1187 S C -0.967 173.697 174.600 0.107 0.000 1.148 1187 S CA -0.763 57.481 58.200 0.074 0.000 0.833 1187 S CB 1.820 65.047 63.200 0.045 0.000 1.130 1187 S HN 0.516 nan 8.310 nan 0.000 0.470 1188 I N 2.118 122.770 120.570 0.138 0.000 2.668 1188 I HA 0.331 4.500 4.170 -0.001 0.000 0.276 1188 I C -1.920 174.293 176.117 0.160 0.000 1.139 1188 I CA -2.176 59.238 61.300 0.190 0.000 1.133 1188 I CB 2.000 40.164 38.000 0.274 0.000 1.327 1188 I HN 0.531 nan 8.210 nan 0.000 0.520 1189 P HA -0.080 nan 4.420 nan 0.000 0.226 1189 P C 0.134 177.475 177.300 0.068 0.000 1.153 1189 P CA 1.015 64.163 63.100 0.080 0.000 0.777 1189 P CB 0.325 32.059 31.700 0.057 0.000 0.794 1190 R N -1.344 119.218 120.500 0.104 0.000 2.741 1190 R HA 0.387 4.727 4.340 -0.001 0.000 0.276 1190 R C -1.623 174.750 176.300 0.123 0.000 1.028 1190 R CA -0.904 55.191 56.100 -0.008 0.000 0.865 1190 R CB 0.352 30.604 30.300 -0.081 0.000 1.268 1190 R HN -0.086 nan 8.270 nan 0.000 0.475 1191 Y N -1.119 119.248 120.300 0.112 0.000 2.602 1191 Y HA 0.811 5.361 4.550 -0.001 0.000 0.342 1191 Y C -0.712 175.231 175.900 0.072 0.000 1.029 1191 Y CA -1.116 56.987 58.100 0.006 0.000 1.080 1191 Y CB 1.731 40.020 38.460 -0.286 0.000 1.284 1191 Y HN 0.599 nan 8.280 nan 0.000 0.485 1192 V N 0.378 120.448 119.914 0.260 0.000 2.888 1192 V HA 0.632 4.752 4.120 -0.001 0.000 0.309 1192 V C -1.498 174.599 176.094 0.005 0.000 1.114 1192 V CA -1.045 61.326 62.300 0.119 0.000 0.940 1192 V CB 1.665 33.467 31.823 -0.034 0.000 1.021 1192 V HN 0.924 nan 8.190 nan 0.000 0.426 1193 L N 4.573 125.696 121.223 -0.168 0.000 2.290 1193 L HA 0.745 5.084 4.340 -0.001 0.000 0.284 1193 L C -0.090 176.498 176.870 -0.470 0.000 1.078 1193 L CA 0.521 55.023 54.840 -0.564 0.000 0.815 1193 L CB 0.157 41.861 42.059 -0.591 0.000 1.162 1193 L HN 1.020 nan 8.230 nan 0.000 0.435 1194 C N 3.306 122.240 119.300 -0.609 0.000 2.562 1194 C HA 0.966 5.426 4.460 -0.001 0.000 0.332 1194 C C 0.548 175.243 174.990 -0.493 0.000 1.201 1194 C CA -0.312 58.368 59.018 -0.562 0.000 1.803 1194 C CB 0.604 27.950 27.740 -0.656 0.000 2.328 1194 C HN 1.243 nan 8.230 nan 0.000 0.500 1195 G N 2.091 110.718 108.800 -0.289 0.000 2.730 1195 G HA2 0.083 4.043 3.960 -0.001 0.000 0.686 1195 G HA3 0.083 4.043 3.960 -0.001 0.000 0.686 1195 G C -1.505 173.320 174.900 -0.126 0.000 1.343 1195 G CA -0.647 44.368 45.100 -0.140 0.000 0.826 1195 G HN 0.791 nan 8.290 nan 0.000 0.582 1196 Q N -0.427 119.333 119.800 -0.067 0.000 2.387 1196 Q HA 0.714 5.054 4.340 -0.001 0.000 0.273 1196 Q C 0.852 176.832 176.000 -0.033 0.000 1.089 1196 Q CA 0.942 56.709 55.803 -0.060 0.000 0.824 1196 Q CB 1.823 30.532 28.738 -0.049 0.000 1.367 1196 Q HN 2.544 nan 8.270 nan 0.000 0.443 1197 G N 1.345 110.125 108.800 -0.033 0.000 2.509 1197 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.256 1197 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.256 1197 G C -0.355 174.536 174.900 -0.014 0.000 1.152 1197 G CA 0.187 45.277 45.100 -0.017 0.000 0.951 1197 G HN 0.473 nan 8.290 nan 0.000 0.559 1198 K N 0.772 121.173 120.400 0.002 0.000 2.564 1198 K HA 0.370 4.689 4.320 -0.001 0.000 0.205 1198 K C 0.692 177.309 176.600 0.028 0.000 1.053 1198 K CA 0.199 56.493 56.287 0.013 0.000 1.072 1198 K CB 0.743 33.254 32.500 0.018 0.000 0.822 1198 K HN 0.319 nan 8.250 nan 0.000 0.497 1199 D N 1.092 121.512 120.400 0.033 0.000 2.349 1199 D HA 0.037 4.676 4.640 -0.001 0.000 0.224 1199 D C 0.063 176.439 176.300 0.126 0.000 1.029 1199 D CA 0.213 54.255 54.000 0.069 0.000 0.879 1199 D CB 0.204 41.042 40.800 0.063 0.000 0.906 1199 D HN 0.219 nan 8.370 nan 0.000 0.528 1200 A N 1.005 123.845 122.820 0.035 0.000 2.409 1200 A HA 0.415 4.734 4.320 -0.001 0.000 0.267 1200 A C -0.117 177.440 177.584 -0.045 0.000 1.127 1200 A CA -0.081 51.916 52.037 -0.066 0.000 0.795 1200 A CB -0.194 18.723 19.000 -0.139 0.000 1.061 1200 A HN 0.399 nan 8.150 nan 0.000 0.502 1201 H N -0.869 118.073 119.070 -0.213 0.000 3.017 1201 H HA 0.699 5.254 4.556 -0.001 0.000 0.346 1201 H C -1.481 173.667 175.328 -0.300 0.000 1.286 1201 H CA -1.138 54.810 56.048 -0.168 0.000 1.120 1201 H CB 0.548 30.305 29.762 -0.008 0.000 1.860 1201 H HN 0.353 nan 8.280 nan 0.000 0.542 1202 F N 0.738 120.682 119.950 -0.011 0.000 2.385 1202 F HA 0.367 4.893 4.527 -0.001 0.000 0.336 1202 F C 0.452 176.194 175.800 -0.097 0.000 1.100 1202 F CA -0.156 57.739 58.000 -0.175 0.000 1.116 1202 F CB 1.376 40.185 39.000 -0.319 0.000 1.166 1202 F HN 0.502 nan 8.300 nan 0.000 0.511 1203 E N 2.408 122.607 120.200 -0.001 0.000 2.256 1203 E HA 0.395 4.745 4.350 -0.001 0.000 0.267 1203 E C -1.514 175.101 176.600 0.025 0.000 0.892 1203 E CA -0.858 55.628 56.400 0.144 0.000 0.775 1203 E CB 2.267 32.108 29.700 0.234 0.000 1.207 1203 E HN 0.314 nan 8.360 nan 0.000 0.420 1204 F N 1.074 121.317 119.950 0.488 0.000 2.420 1204 F HA 0.199 4.726 4.527 -0.001 0.000 0.342 1204 F C 0.780 176.804 175.800 0.373 0.000 1.113 1204 F CA -0.679 57.590 58.000 0.449 0.000 1.059 1204 F CB 1.234 40.482 39.000 0.415 0.000 1.128 1204 F HN 0.333 nan 8.300 nan 0.000 0.475 1205 E N 3.258 123.693 120.200 0.392 0.000 1.996 1205 E HA 0.306 4.655 4.350 -0.001 0.000 0.280 1205 E C -1.258 175.381 176.600 0.065 0.000 1.092 1205 E CA -0.345 56.083 56.400 0.046 0.000 0.862 1205 E CB 0.688 30.414 29.700 0.043 0.000 1.066 1205 E HN 0.421 nan 8.360 nan 0.000 0.396 1206 V N 5.930 125.845 119.914 0.002 0.000 2.385 1206 V HA 0.176 4.295 4.120 -0.001 0.000 0.269 1206 V C 0.273 176.286 176.094 -0.135 0.000 1.043 1206 V CA -0.408 61.926 62.300 0.056 0.000 0.906 1206 V CB 0.963 32.875 31.823 0.148 0.000 0.995 1206 V HN 0.509 nan 8.190 nan 0.000 0.467 1207 K N 5.911 126.248 120.400 -0.106 0.000 2.240 1207 K HA 0.632 4.952 4.320 -0.001 0.000 0.271 1207 K C -1.117 175.333 176.600 -0.249 0.000 1.018 1207 K CA -0.532 55.630 56.287 -0.209 0.000 0.874 1207 K CB 1.415 33.841 32.500 -0.123 0.000 1.098 1207 K HN 0.746 nan 8.250 nan 0.000 0.458 1208 I N 2.915 123.189 120.570 -0.493 0.000 2.498 1208 I HA 0.332 4.501 4.170 -0.001 0.000 0.290 1208 I C -1.337 174.448 176.117 -0.554 0.000 1.032 1208 I CA -0.326 60.603 61.300 -0.618 0.000 1.073 1208 I CB 2.263 39.697 38.000 -0.944 0.000 1.251 1208 I HN 0.533 nan 8.210 nan 0.000 0.426 1209 T N 7.181 121.539 114.554 -0.326 0.000 2.815 1209 T HA 0.394 4.744 4.350 -0.001 0.000 0.289 1209 T C -0.705 173.917 174.700 -0.131 0.000 1.000 1209 T CA -0.464 61.553 62.100 -0.139 0.000 0.958 1209 T CB 1.348 70.163 68.868 -0.088 0.000 0.944 1209 T HN 0.454 nan 8.240 nan 0.000 0.442 1210 V N 3.959 123.882 119.914 0.015 0.000 2.313 1210 V HA 0.625 4.744 4.120 -0.001 0.000 0.278 1210 V C 0.519 176.615 176.094 0.003 0.000 1.017 1210 V CA -0.871 61.415 62.300 -0.023 0.000 0.823 1210 V CB 0.103 31.941 31.823 0.025 0.000 1.010 1210 V HN 0.679 nan 8.190 nan 0.000 0.443 1211 L N 3.075 124.276 121.223 -0.036 0.000 5.154 1211 L HA -0.297 4.042 4.340 -0.001 0.000 0.053 1211 L C 1.889 178.759 176.870 -0.001 0.000 3.137 1211 L CA 2.432 57.258 54.840 -0.023 0.000 1.466 1211 L CB -1.867 40.179 42.059 -0.022 0.000 2.980 1211 L HN 0.820 nan 8.230 nan 0.000 0.938 1212 D N 0.079 120.484 120.400 0.009 0.000 2.269 1212 D HA -0.009 4.631 4.640 -0.001 0.000 0.208 1212 D C 0.530 176.857 176.300 0.045 0.000 0.963 1212 D CA 0.898 54.909 54.000 0.019 0.000 0.864 1212 D CB 0.109 40.916 40.800 0.011 0.000 0.936 1212 D HN 0.488 nan 8.370 nan 0.000 0.505 1213 E N -0.219 120.026 120.200 0.076 0.000 2.175 1213 E HA 0.357 4.707 4.350 -0.001 0.000 0.278 1213 E C -0.615 176.129 176.600 0.240 0.000 0.969 1213 E CA -0.192 56.289 56.400 0.135 0.000 0.796 1213 E CB 1.733 31.498 29.700 0.108 0.000 1.104 1213 E HN -0.172 nan 8.360 nan 0.000 0.395 1214 T N 3.098 117.796 114.554 0.239 0.000 2.841 1214 T HA 0.599 4.948 4.350 -0.001 0.000 0.283 1214 T C -1.189 173.721 174.700 0.349 0.000 1.000 1214 T CA -0.807 61.421 62.100 0.214 0.000 0.977 1214 T CB 0.527 69.441 68.868 0.076 0.000 0.979 1214 T HN 0.575 nan 8.240 nan 0.000 0.446 1215 W N 0.494 121.746 121.300 -0.080 0.000 3.025 1215 W HA 0.740 5.400 4.660 -0.001 0.000 0.343 1215 W C -1.722 174.663 176.519 -0.224 0.000 1.246 1215 W CA -0.994 56.271 57.345 -0.135 0.000 1.178 1215 W CB 0.815 30.231 29.460 -0.074 0.000 1.463 1215 W HN 0.502 nan 8.180 nan 0.000 0.578 1216 T N 2.430 116.761 114.554 -0.372 0.000 2.921 1216 T HA 0.539 4.889 4.350 -0.001 0.000 0.297 1216 T C -0.793 173.625 174.700 -0.470 0.000 1.013 1216 T CA -0.666 61.059 62.100 -0.625 0.000 0.990 1216 T CB 1.265 69.478 68.868 -1.091 0.000 1.023 1216 T HN 0.944 nan 8.240 nan 0.000 0.447 1217 V N 0.334 120.013 119.914 -0.391 0.000 2.769 1217 V HA 0.828 4.948 4.120 -0.001 0.000 0.312 1217 V C -1.195 174.680 176.094 -0.364 0.000 1.061 1217 V CA -1.200 60.946 62.300 -0.257 0.000 0.931 1217 V CB 1.372 33.087 31.823 -0.180 0.000 1.010 1217 V HN 0.738 nan 8.190 nan 0.000 0.433 1218 F N 3.597 123.588 119.950 0.067 0.000 2.404 1218 F HA 0.798 5.325 4.527 -0.000 0.000 0.354 1218 F C 0.675 176.533 175.800 0.097 0.000 1.122 1218 F CA -0.442 57.634 58.000 0.126 0.000 1.080 1218 F CB 1.450 40.538 39.000 0.146 0.000 1.131 1218 F HN 0.350 nan 8.300 nan 0.000 0.471 1219 R N 2.860 123.570 120.500 0.351 0.000 2.538 1219 R HA 0.348 4.687 4.340 -0.001 0.000 0.292 1219 R C -0.467 176.250 176.300 0.696 0.000 1.008 1219 R CA -0.955 55.342 56.100 0.328 0.000 0.896 1219 R CB 2.357 32.620 30.300 -0.061 0.000 1.187 1219 R HN 0.793 nan 8.270 nan 0.000 0.440 1220 R N 1.131 121.974 120.500 0.572 0.000 2.615 1220 R HA 0.093 4.433 4.340 -0.001 0.000 0.270 1220 R C 0.751 177.495 176.300 0.741 0.000 1.081 1220 R CA -0.402 56.081 56.100 0.639 0.000 1.154 1220 R CB 0.332 30.878 30.300 0.410 0.000 1.063 1220 R HN 0.618 nan 8.270 nan 0.000 0.519 1221 Y N 2.118 122.749 120.300 0.553 0.000 2.139 1221 Y HA -0.310 4.239 4.550 -0.001 0.000 0.282 1221 Y C 2.276 178.399 175.900 0.371 0.000 1.179 1221 Y CA 2.532 60.844 58.100 0.354 0.000 1.161 1221 Y CB -0.317 38.272 38.460 0.215 0.000 0.970 1221 Y HN 0.815 nan 8.280 nan 0.000 0.511 1222 S N 0.209 116.101 115.700 0.320 0.000 2.381 1222 S HA -0.274 4.196 4.470 -0.001 0.000 0.230 1222 S C 2.012 176.669 174.600 0.094 0.000 1.052 1222 S CA 1.643 59.930 58.200 0.145 0.000 1.068 1222 S CB -0.263 63.021 63.200 0.139 0.000 0.918 1222 S HN 0.453 nan 8.310 nan 0.000 0.448 1223 R N -0.038 120.599 120.500 0.229 0.000 2.081 1223 R HA -0.010 4.330 4.340 -0.001 0.000 0.235 1223 R C 1.997 178.427 176.300 0.216 0.000 1.131 1223 R CA 1.136 57.375 56.100 0.231 0.000 0.960 1223 R CB -1.117 29.332 30.300 0.249 0.000 0.856 1223 R HN 0.444 nan 8.270 nan 0.000 0.436 1224 F N 0.973 120.987 119.950 0.106 0.000 2.095 1224 F HA -0.156 4.370 4.527 -0.001 0.000 0.298 1224 F C 2.760 178.233 175.800 -0.546 0.000 1.104 1224 F CA 1.474 59.341 58.000 -0.221 0.000 1.232 1224 F CB -0.495 38.490 39.000 -0.025 0.000 0.987 1224 F HN 0.010 nan 8.300 nan 0.000 0.475 1225 R N 0.514 120.732 120.500 -0.470 0.000 2.073 1225 R HA -0.117 4.222 4.340 -0.001 0.000 0.234 1225 R C 1.073 177.054 176.300 -0.532 0.000 1.134 1225 R CA 0.972 56.480 56.100 -0.987 0.000 0.952 1225 R CB -0.167 29.712 30.300 -0.702 0.000 0.850 1225 R HN 0.097 nan 8.270 nan 0.000 0.433 1229 K N 0.128 120.368 120.400 -0.265 0.000 2.009 1229 K HA -0.090 4.230 4.320 -0.001 0.000 0.210 1229 K C 1.632 178.111 176.600 -0.203 0.000 1.049 1229 K CA 2.225 58.376 56.287 -0.227 0.000 0.929 1229 K CB -0.257 32.145 32.500 -0.164 0.000 0.714 1229 K HN 0.252 nan 8.250 nan 0.000 0.440 1230 T N 1.605 116.053 114.554 -0.176 0.000 2.720 1230 T HA -0.113 4.237 4.350 -0.001 0.000 0.268 1230 T C 1.752 176.357 174.700 -0.158 0.000 1.037 1230 T CA 1.184 63.194 62.100 -0.151 0.000 1.144 1230 T CB -0.118 68.670 68.868 -0.133 0.000 0.864 1230 T HN 0.112 nan 8.240 nan 0.000 0.444 1231 L N 0.175 121.317 121.223 -0.135 0.000 2.270 1231 L HA 0.134 4.474 4.340 -0.001 0.000 0.210 1231 L C 2.597 179.457 176.870 -0.016 0.000 1.104 1231 L CA 0.781 55.603 54.840 -0.029 0.000 0.804 1231 L CB -0.332 41.807 42.059 0.134 0.000 0.937 1231 L HN 0.151 nan 8.230 nan 0.000 0.450 1232 K N 1.034 121.345 120.400 -0.148 0.000 2.211 1232 K HA -0.163 4.157 4.320 -0.001 0.000 0.203 1232 K C 1.906 178.437 176.600 -0.115 0.000 1.050 1232 K CA 1.172 57.359 56.287 -0.167 0.000 0.945 1232 K CB 0.075 32.339 32.500 -0.394 0.000 0.732 1232 K HN 0.263 nan 8.250 nan 0.000 0.451 1233 L N -1.193 119.945 121.223 -0.143 0.000 2.418 1233 L HA 0.152 4.492 4.340 -0.001 0.000 0.218 1233 L C 1.892 178.653 176.870 -0.181 0.000 1.125 1233 L CA 1.184 55.945 54.840 -0.131 0.000 0.835 1233 L CB -0.285 41.704 42.059 -0.117 0.000 0.953 1233 L HN -0.121 nan 8.230 nan 0.000 0.454 1234 K N -0.952 119.273 120.400 -0.292 0.000 2.211 1234 K HA 0.090 4.409 4.320 -0.001 0.000 0.201 1234 K C -0.518 175.688 176.600 -0.656 0.000 1.052 1234 K CA 0.366 56.324 56.287 -0.549 0.000 0.973 1234 K CB 0.277 32.277 32.500 -0.833 0.000 0.766 1234 K HN 0.292 nan 8.250 nan 0.000 0.466 1235 Y N -0.921 119.373 120.300 -0.009 0.000 2.338 1235 Y HA 0.361 4.911 4.550 -0.000 0.000 0.333 1235 Y C 0.493 176.390 175.900 -0.005 0.000 0.968 1235 Y CA -0.909 57.197 58.100 0.010 0.000 1.123 1235 Y CB 1.840 40.328 38.460 0.047 0.000 1.165 1235 Y HN -0.095 nan 8.280 nan 0.000 0.452 1236 A N 1.930 124.826 122.820 0.127 0.000 1.970 1236 A HA -0.089 4.231 4.320 -0.001 0.000 0.216 1236 A C 1.890 179.512 177.584 0.063 0.000 1.170 1236 A CA 1.147 53.222 52.037 0.063 0.000 0.645 1236 A CB -0.276 18.748 19.000 0.039 0.000 0.816 1236 A HN 0.820 nan 8.150 nan 0.000 0.447 1237 E N 0.783 121.025 120.200 0.069 0.000 2.331 1237 E HA -0.165 4.184 4.350 -0.001 0.000 0.199 1237 E C 1.346 177.971 176.600 0.042 0.000 1.008 1237 E CA 0.908 57.327 56.400 0.032 0.000 0.843 1237 E CB -0.535 29.160 29.700 -0.010 0.000 0.761 1237 E HN 0.647 nan 8.360 nan 0.000 0.507 1238 L N 0.407 121.678 121.223 0.080 0.000 2.591 1238 L HA 0.187 4.527 4.340 -0.001 0.000 0.228 1238 L C 2.375 179.318 176.870 0.121 0.000 1.133 1238 L CA 0.306 55.215 54.840 0.115 0.000 0.880 1238 L CB -0.136 42.012 42.059 0.148 0.000 1.033 1238 L HN 0.097 nan 8.230 nan 0.000 0.450 1239 A N 0.480 123.349 122.820 0.081 0.000 1.969 1239 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 1239 A C 2.459 180.103 177.584 0.100 0.000 1.169 1239 A CA 1.520 53.604 52.037 0.079 0.000 0.635 1239 A CB -0.311 18.717 19.000 0.047 0.000 0.810 1239 A HN 0.371 nan 8.150 nan 0.000 0.445 1240 A N -0.915 121.958 122.820 0.089 0.000 2.119 1240 A HA 0.306 4.625 4.320 -0.001 0.000 0.217 1240 A C 0.970 178.625 177.584 0.118 0.000 1.153 1240 A CA 0.119 52.205 52.037 0.082 0.000 0.692 1240 A CB -0.323 18.708 19.000 0.051 0.000 0.799 1240 A HN 0.428 nan 8.150 nan 0.000 0.458 1241 L N 0.949 122.285 121.223 0.189 0.000 2.319 1241 L HA 0.172 4.512 4.340 -0.001 0.000 0.280 1241 L C 0.330 177.369 176.870 0.283 0.000 1.099 1241 L CA -0.198 54.804 54.840 0.269 0.000 0.828 1241 L CB 0.963 43.276 42.059 0.422 0.000 1.150 1241 L HN 0.332 nan 8.230 nan 0.000 0.442 1242 E N 4.148 124.458 120.200 0.182 0.000 2.115 1242 E HA 0.138 4.487 4.350 -0.001 0.000 0.282 1242 E C -1.220 175.383 176.600 0.006 0.000 0.987 1242 E CA -0.715 55.740 56.400 0.092 0.000 0.797 1242 E CB 1.072 30.788 29.700 0.028 0.000 1.086 1242 E HN 0.296 nan 8.360 nan 0.000 0.397 1243 F N 6.901 126.650 119.950 -0.334 0.000 2.427 1243 F HA 0.283 4.810 4.527 -0.001 0.000 0.352 1243 F C -1.861 173.741 175.800 -0.331 0.000 1.100 1243 F CA -2.138 55.492 58.000 -0.617 0.000 1.191 1243 F CB 0.664 39.021 39.000 -1.072 0.000 1.128 1243 F HN 0.320 nan 8.300 nan 0.000 0.533 1244 P HA 0.173 nan 4.420 nan 0.000 0.267 1244 P C -2.722 174.389 177.300 -0.316 0.000 1.209 1244 P CA -1.005 61.754 63.100 -0.568 0.000 0.763 1244 P CB 0.159 31.542 31.700 -0.529 0.000 0.816 1245 P HA 0.316 nan 4.420 nan 0.000 0.276 1245 P C -0.561 176.684 177.300 -0.092 0.000 1.252 1245 P CA -0.379 62.726 63.100 0.008 0.000 0.802 1245 P CB 0.696 32.385 31.700 -0.018 0.000 1.035 1246 K N 1.106 121.437 120.400 -0.115 0.000 2.413 1246 K HA 0.289 4.608 4.320 -0.001 0.000 0.257 1246 K C -0.447 176.059 176.600 -0.157 0.000 0.946 1246 K CA -0.656 55.455 56.287 -0.292 0.000 0.823 1246 K CB 0.831 32.995 32.500 -0.560 0.000 1.109 1246 K HN 0.212 nan 8.250 nan 0.000 0.427 1247 K N 3.177 123.493 120.400 -0.140 0.000 2.219 1247 K HA 0.019 4.339 4.320 -0.001 0.000 0.258 1247 K C 1.053 177.571 176.600 -0.138 0.000 1.008 1247 K CA -0.405 55.823 56.287 -0.098 0.000 0.928 1247 K CB 0.642 33.109 32.500 -0.055 0.000 0.983 1247 K HN 0.454 nan 8.250 nan 0.000 0.484 1248 L N 1.843 122.955 121.223 -0.185 0.000 2.017 1248 L HA -0.017 4.323 4.340 -0.001 0.000 0.208 1248 L C 0.023 176.596 176.870 -0.494 0.000 1.073 1248 L CA 1.834 56.438 54.840 -0.394 0.000 0.745 1248 L CB -0.035 41.685 42.059 -0.563 0.000 0.894 1248 L HN 0.407 nan 8.230 nan 0.000 0.432 1249 F N -1.028 118.909 119.950 -0.021 0.000 2.483 1249 F HA 0.598 5.124 4.527 -0.001 0.000 0.329 1249 F C 1.294 177.078 175.800 -0.027 0.000 1.064 1249 F CA -0.573 57.417 58.000 -0.018 0.000 0.986 1249 F CB 1.334 40.327 39.000 -0.012 0.000 1.218 1249 F HN 0.030 nan 8.300 nan 0.000 0.484 1250 G N 1.122 110.041 108.800 0.198 0.000 2.163 1250 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.213 1250 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.213 1250 G C 0.520 175.441 174.900 0.035 0.000 0.991 1250 G CA -0.228 44.926 45.100 0.090 0.000 0.653 1250 G HN 0.584 nan 8.290 nan 0.000 0.518 1251 N N 0.304 119.027 118.700 0.037 0.000 2.370 1251 N HA 0.078 4.818 4.740 -0.001 0.000 0.198 1251 N C 1.585 177.140 175.510 0.075 0.000 1.156 1251 N CA 0.414 53.471 53.050 0.012 0.000 0.839 1251 N CB 0.083 38.567 38.487 -0.005 0.000 0.989 1251 N HN 0.515 nan 8.380 nan 0.000 0.468 1252 K N 0.089 120.543 120.400 0.089 0.000 2.367 1252 K HA 0.045 4.365 4.320 -0.001 0.000 0.194 1252 K C 0.153 176.808 176.600 0.092 0.000 1.027 1252 K CA -0.068 56.301 56.287 0.137 0.000 1.075 1252 K CB 0.563 33.130 32.500 0.111 0.000 0.845 1252 K HN 0.064 nan 8.250 nan 0.000 0.529 1253 D N 2.218 122.629 120.400 0.019 0.000 2.339 1253 D HA -0.011 4.629 4.640 -0.001 0.000 0.256 1253 D C 0.435 176.671 176.300 -0.107 0.000 1.214 1253 D CA 0.312 54.299 54.000 -0.022 0.000 0.877 1253 D CB 0.997 41.780 40.800 -0.028 0.000 1.111 1253 D HN 0.111 nan 8.370 nan 0.000 0.478 1254 E N 2.745 122.886 120.200 -0.098 0.000 2.209 1254 E HA -0.198 4.152 4.350 -0.001 0.000 0.196 1254 E C 1.699 178.173 176.600 -0.210 0.000 0.993 1254 E CA 0.821 57.096 56.400 -0.209 0.000 0.819 1254 E CB 0.341 30.016 29.700 -0.041 0.000 0.745 1254 E HN 0.448 nan 8.360 nan 0.000 0.477 1255 R N 0.118 120.547 120.500 -0.120 0.000 2.092 1255 R HA -0.088 4.252 4.340 -0.001 0.000 0.231 1255 R C 2.414 178.624 176.300 -0.149 0.000 1.119 1255 R CA 0.844 56.883 56.100 -0.103 0.000 0.970 1255 R CB -0.222 30.042 30.300 -0.061 0.000 0.864 1255 R HN 0.029 nan 8.270 nan 0.000 0.440 1256 V N 1.494 121.313 119.914 -0.160 0.000 2.287 1256 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 1256 V C 2.254 178.192 176.094 -0.260 0.000 1.053 1256 V CA 1.583 63.776 62.300 -0.178 0.000 1.027 1256 V CB -0.371 31.370 31.823 -0.137 0.000 0.646 1256 V HN 0.259 nan 8.190 nan 0.000 0.447 1257 I N 0.512 120.847 120.570 -0.392 0.000 2.226 1257 I HA -0.192 3.978 4.170 -0.001 0.000 0.245 1257 I C 2.702 178.503 176.117 -0.527 0.000 1.100 1257 I CA 1.900 62.850 61.300 -0.583 0.000 1.374 1257 I CB -1.726 35.528 38.000 -1.243 0.000 1.057 1257 I HN 0.314 nan 8.210 nan 0.000 0.413 1258 A N 0.455 123.016 122.820 -0.432 0.000 1.902 1258 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 1258 A C 2.393 179.897 177.584 -0.134 0.000 1.181 1258 A CA 1.804 53.764 52.037 -0.128 0.000 0.623 1258 A CB -0.690 18.320 19.000 0.016 0.000 0.818 1258 A HN 0.513 nan 8.150 nan 0.000 0.443 1259 E N -0.376 119.692 120.200 -0.219 0.000 2.077 1259 E HA -0.262 4.088 4.350 -0.001 0.000 0.193 1259 E C 2.243 178.559 176.600 -0.473 0.000 0.989 1259 E CA 1.311 57.498 56.400 -0.356 0.000 0.800 1259 E CB -0.138 29.359 29.700 -0.339 0.000 0.746 1259 E HN 0.558 nan 8.360 nan 0.000 0.452 1260 R N 0.849 121.148 120.500 -0.334 0.000 2.096 1260 R HA -0.175 4.164 4.340 -0.001 0.000 0.240 1260 R C 2.631 178.686 176.300 -0.409 0.000 1.139 1260 R CA 1.863 57.759 56.100 -0.341 0.000 0.952 1260 R CB -0.288 29.840 30.300 -0.286 0.000 0.854 1260 R HN 0.058 nan 8.270 nan 0.000 0.436 1261 R N -0.286 120.089 120.500 -0.207 0.000 2.096 1261 R HA -0.167 4.172 4.340 -0.001 0.000 0.240 1261 R C 2.287 178.535 176.300 -0.088 0.000 1.139 1261 R CA 2.092 58.160 56.100 -0.054 0.000 0.952 1261 R CB -0.531 29.983 30.300 0.355 0.000 0.854 1261 R HN 0.287 nan 8.270 nan 0.000 0.436 1262 S N -0.649 114.985 115.700 -0.110 0.000 2.355 1262 S HA -0.148 4.322 4.470 -0.001 0.000 0.222 1262 S C 1.701 176.286 174.600 -0.024 0.000 1.031 1262 S CA 1.256 59.410 58.200 -0.077 0.000 0.993 1262 S CB -0.248 62.866 63.200 -0.144 0.000 0.859 1262 S HN 0.587 nan 8.310 nan 0.000 0.453 1263 H N 0.126 119.117 119.070 -0.132 0.000 2.389 1263 H HA 0.031 4.587 4.556 -0.001 0.000 0.299 1263 H C 1.952 177.174 175.328 -0.176 0.000 1.081 1263 H CA 1.130 57.086 56.048 -0.154 0.000 1.345 1263 H CB 0.061 29.695 29.762 -0.213 0.000 1.393 1263 H HN 0.264 nan 8.280 nan 0.000 0.520 1264 L N 0.837 121.954 121.223 -0.177 0.000 2.093 1264 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 1264 L C 2.380 179.284 176.870 0.056 0.000 1.085 1264 L CA 1.472 56.160 54.840 -0.253 0.000 0.755 1264 L CB -0.975 40.603 42.059 -0.801 0.000 0.904 1264 L HN 0.448 nan 8.230 nan 0.000 0.435 1265 E N 0.447 120.680 120.200 0.054 0.000 2.047 1265 E HA -0.279 4.070 4.350 -0.001 0.000 0.191 1265 E C 2.165 178.853 176.600 0.146 0.000 0.987 1265 E CA 1.266 57.752 56.400 0.143 0.000 0.799 1265 E CB 0.211 29.977 29.700 0.112 0.000 0.752 1265 E HN 0.144 nan 8.360 nan 0.000 0.449 1266 K N 0.126 120.597 120.400 0.117 0.000 2.032 1266 K HA -0.234 4.085 4.320 -0.001 0.000 0.209 1266 K C 2.035 178.715 176.600 0.134 0.000 1.048 1266 K CA 1.716 58.070 56.287 0.112 0.000 0.927 1266 K CB -0.820 31.738 32.500 0.097 0.000 0.712 1266 K HN 0.253 nan 8.250 nan 0.000 0.441 1267 Y N 0.313 120.633 120.300 0.034 0.000 2.081 1267 Y HA -0.250 4.299 4.550 -0.000 0.000 0.280 1267 Y C 1.648 177.651 175.900 0.172 0.000 1.163 1267 Y CA 1.763 59.900 58.100 0.062 0.000 1.135 1267 Y CB -0.474 37.974 38.460 -0.020 0.000 0.970 1267 Y HN 0.057 nan 8.280 nan 0.000 0.498 1268 L N 0.918 122.212 121.223 0.117 0.000 2.042 1268 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 1268 L C 2.484 179.477 176.870 0.205 0.000 1.076 1268 L CA 1.700 56.617 54.840 0.128 0.000 0.749 1268 L CB -1.116 41.161 42.059 0.364 0.000 0.893 1268 L HN 0.297 nan 8.230 nan 0.000 0.432 1269 R N -0.542 120.065 120.500 0.178 0.000 2.075 1269 R HA -0.120 4.219 4.340 -0.001 0.000 0.232 1269 R C 1.744 178.105 176.300 0.101 0.000 1.126 1269 R CA 1.338 57.538 56.100 0.166 0.000 0.963 1269 R CB -0.547 29.823 30.300 0.118 0.000 0.858 1269 R HN 0.416 nan 8.270 nan 0.000 0.435 1270 D N 0.645 121.066 120.400 0.034 0.000 2.144 1270 D HA -0.159 4.481 4.640 -0.001 0.000 0.200 1270 D C 1.629 177.889 176.300 -0.067 0.000 0.978 1270 D CA 0.842 54.837 54.000 -0.010 0.000 0.833 1270 D CB -0.370 40.430 40.800 -0.000 0.000 0.961 1270 D HN 0.105 nan 8.370 nan 0.000 0.470 1271 F N 0.782 120.531 119.950 -0.335 0.000 2.095 1271 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 1271 F C 2.050 177.656 175.800 -0.324 0.000 1.104 1271 F CA 1.466 59.208 58.000 -0.429 0.000 1.232 1271 F CB -0.519 38.060 39.000 -0.701 0.000 0.987 1271 F HN -0.148 nan 8.300 nan 0.000 0.475 1272 F N -0.055 119.840 119.950 -0.092 0.000 2.186 1272 F HA -0.163 4.364 4.527 -0.001 0.000 0.299 1272 F C 2.652 178.329 175.800 -0.205 0.000 1.090 1272 F CA 1.238 59.123 58.000 -0.193 0.000 1.307 1272 F CB -0.811 38.164 39.000 -0.041 0.000 1.019 1272 F HN -0.093 nan 8.300 nan 0.000 0.489 1273 S N -0.170 115.543 115.700 0.023 0.000 2.359 1273 S HA -0.123 4.347 4.470 -0.001 0.000 0.224 1273 S C 1.240 175.793 174.600 -0.078 0.000 1.035 1273 S CA 0.581 58.770 58.200 -0.019 0.000 1.018 1273 S CB -0.377 62.818 63.200 -0.008 0.000 0.876 1273 S HN -0.064 nan 8.310 nan 0.000 0.448 1277 Q N -0.093 119.707 119.800 0.001 0.000 2.350 1277 Q HA 0.194 4.534 4.340 -0.001 0.000 0.225 1277 Q C 0.816 176.735 176.000 -0.135 0.000 0.878 1277 Q CA 0.236 56.045 55.803 0.009 0.000 0.935 1277 Q CB 1.154 29.885 28.738 -0.011 0.000 1.099 1277 Q HN 0.255 nan 8.270 nan 0.000 0.527 1278 S N -0.324 115.281 115.700 -0.158 0.000 2.510 1278 S HA 0.292 4.761 4.470 -0.001 0.000 0.279 1278 S C 1.034 175.425 174.600 -0.348 0.000 1.284 1278 S CA 0.075 58.151 58.200 -0.206 0.000 1.059 1278 S CB 1.412 64.529 63.200 -0.138 0.000 0.901 1278 S HN 0.328 nan 8.310 nan 0.000 0.491 1279 A N 4.081 126.640 122.820 -0.435 0.000 2.067 1279 A HA 0.022 4.342 4.320 -0.001 0.000 0.219 1279 A C 2.210 179.690 177.584 -0.174 0.000 1.158 1279 A CA 1.719 53.452 52.037 -0.508 0.000 0.661 1279 A CB -1.169 17.624 19.000 -0.346 0.000 0.801 1279 A HN 0.967 nan 8.150 nan 0.000 0.452 1280 T N -1.204 113.285 114.554 -0.108 0.000 3.160 1280 T HA 0.084 4.433 4.350 -0.001 0.000 0.257 1280 T C 0.820 175.523 174.700 0.006 0.000 1.147 1280 T CA 0.910 62.997 62.100 -0.023 0.000 1.064 1280 T CB -0.586 68.282 68.868 0.001 0.000 0.949 1280 T HN 0.341 nan 8.240 nan 0.000 0.526 1281 S N 1.663 117.339 115.700 -0.041 0.000 2.525 1281 S HA 0.409 4.878 4.470 -0.001 0.000 0.278 1281 S C -1.460 173.117 174.600 -0.039 0.000 1.234 1281 S CA -1.611 56.539 58.200 -0.084 0.000 1.058 1281 S CB 1.449 64.552 63.200 -0.162 0.000 0.983 1281 S HN 0.185 nan 8.310 nan 0.000 0.495 1282 P HA 0.031 nan 4.420 nan 0.000 0.234 1282 P C 0.485 177.740 177.300 -0.074 0.000 1.167 1282 P CA 0.729 63.829 63.100 0.000 0.000 0.763 1282 P CB -0.017 31.745 31.700 0.103 0.000 0.835 1283 L N -1.719 119.402 121.223 -0.169 0.000 2.857 1283 L HA 0.230 4.569 4.340 -0.001 0.000 0.249 1283 L C 0.908 177.724 176.870 -0.090 0.000 1.172 1283 L CA -0.678 54.048 54.840 -0.191 0.000 0.980 1283 L CB -0.758 41.081 42.059 -0.366 0.000 1.299 1283 L HN -0.038 nan 8.230 nan 0.000 0.535 1284 H N 2.251 121.241 119.070 -0.133 0.000 3.157 1284 H HA -0.052 4.503 4.556 -0.001 0.000 0.299 1284 H C 1.366 176.647 175.328 -0.079 0.000 0.961 1284 H CA 0.026 56.014 56.048 -0.099 0.000 1.428 1284 H CB 0.597 30.315 29.762 -0.072 0.000 1.459 1284 H HN 0.276 nan 8.280 nan 0.000 0.566 1285 I N 1.761 122.184 120.570 -0.246 0.000 2.381 1285 I HA -0.324 3.845 4.170 -0.001 0.000 0.255 1285 I C 0.886 176.754 176.117 -0.415 0.000 1.140 1285 I CA 2.029 63.162 61.300 -0.277 0.000 1.404 1285 I CB -0.361 37.546 38.000 -0.156 0.000 1.075 1285 I HN 0.489 nan 8.210 nan 0.000 0.433 1286 N N 0.347 118.527 118.700 -0.866 0.000 2.236 1286 N HA 0.124 4.864 4.740 -0.001 0.000 0.196 1286 N C 0.221 175.511 175.510 -0.366 0.000 1.114 1286 N CA -0.229 52.491 53.050 -0.550 0.000 0.859 1286 N CB 0.298 38.541 38.487 -0.407 0.000 0.982 1286 N HN 0.258 nan 8.380 nan 0.000 0.493 1287 K N 2.033 122.228 120.400 -0.342 0.000 2.511 1287 K HA -0.008 4.312 4.320 -0.001 0.000 0.280 1287 K C 0.006 176.561 176.600 -0.076 0.000 1.008 1287 K CA -0.174 56.056 56.287 -0.094 0.000 1.050 1287 K CB 0.520 33.000 32.500 -0.032 0.000 0.889 1287 K HN -0.078 nan 8.250 nan 0.000 0.484 1288 V N 2.150 122.044 119.914 -0.034 0.000 2.521 1288 V HA 0.315 4.435 4.120 -0.001 0.000 0.286 1288 V C 1.038 177.120 176.094 -0.021 0.000 1.034 1288 V CA 0.178 62.462 62.300 -0.028 0.000 1.045 1288 V CB 0.406 32.222 31.823 -0.012 0.000 0.974 1288 V HN 1.050 nan 8.190 nan 0.000 0.480 1289 G N 2.919 111.704 108.800 -0.025 0.000 2.155 1289 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.257 1289 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.257 1289 G C -0.123 174.766 174.900 -0.019 0.000 0.983 1289 G CA 0.280 45.369 45.100 -0.017 0.000 0.676 1289 G HN 1.573 nan 8.290 nan 0.000 0.528 1290 L N 2.626 123.828 121.223 -0.035 0.000 2.615 1290 L HA 0.528 4.867 4.340 -0.001 0.000 0.271 1290 L C 1.028 177.877 176.870 -0.035 0.000 1.183 1290 L CA 1.028 55.845 54.840 -0.040 0.000 0.933 1290 L CB 0.322 42.338 42.059 -0.073 0.000 1.199 1290 L HN 0.494 nan 8.230 nan 0.000 0.487 1291 T N 3.519 118.063 114.554 -0.018 0.000 2.824 1291 T HA 0.634 4.984 4.350 -0.001 0.000 0.280 1291 T C -0.612 174.081 174.700 -0.012 0.000 0.995 1291 T CA -0.844 61.249 62.100 -0.012 0.000 1.009 1291 T CB 1.448 70.318 68.868 0.004 0.000 0.955 1291 T HN 0.433 nan 8.240 nan 0.000 0.452 1292 L N 3.593 124.803 121.223 -0.021 0.000 2.372 1292 L HA 0.746 5.085 4.340 -0.001 0.000 0.274 1292 L C -0.208 176.655 176.870 -0.013 0.000 0.988 1292 L CA 0.205 55.028 54.840 -0.029 0.000 0.833 1292 L CB 1.593 43.616 42.059 -0.059 0.000 1.236 1292 L HN 1.181 nan 8.230 nan 0.000 0.410 1293 S N 2.317 118.021 115.700 0.006 0.000 2.656 1293 S HA 0.404 4.874 4.470 -0.001 0.000 0.273 1293 S C 0.640 175.234 174.600 -0.009 0.000 1.168 1293 S CA -0.502 57.703 58.200 0.007 0.000 0.817 1293 S CB 1.390 64.601 63.200 0.019 0.000 1.146 1293 S HN 0.563 nan 8.310 nan 0.000 0.475 1294 K N 0.366 120.701 120.400 -0.108 0.000 2.074 1294 K HA -0.279 4.041 4.320 -0.001 0.000 0.209 1294 K C 1.876 178.324 176.600 -0.253 0.000 1.048 1294 K CA 2.067 58.089 56.287 -0.442 0.000 0.926 1294 K CB -0.641 31.351 32.500 -0.846 0.000 0.713 1294 K HN 0.770 nan 8.250 nan 0.000 0.444 1295 H N 0.237 119.193 119.070 -0.190 0.000 2.290 1295 H HA -0.122 4.433 4.556 -0.001 0.000 0.298 1295 H C 1.927 177.252 175.328 -0.004 0.000 1.087 1295 H CA 2.397 58.387 56.048 -0.097 0.000 1.291 1295 H CB -0.121 29.599 29.762 -0.070 0.000 1.369 1295 H HN 0.555 nan 8.280 nan 0.000 0.492 1296 T N -0.839 113.729 114.554 0.023 0.000 2.904 1296 T HA -0.050 4.300 4.350 -0.001 0.000 0.267 1296 T C 2.151 176.910 174.700 0.099 0.000 1.059 1296 T CA 0.849 62.972 62.100 0.037 0.000 1.137 1296 T CB -0.250 68.662 68.868 0.073 0.000 0.879 1296 T HN 0.108 nan 8.240 nan 0.000 0.467 1297 I N 1.587 122.225 120.570 0.112 0.000 2.252 1297 I HA -0.052 4.117 4.170 -0.001 0.000 0.245 1297 I C 2.832 179.172 176.117 0.372 0.000 1.102 1297 I CA 0.030 61.483 61.300 0.256 0.000 1.385 1297 I CB -1.546 36.588 38.000 0.224 0.000 1.064 1297 I HN 0.386 nan 8.210 nan 0.000 0.414 1298 C N 0.532 119.953 119.300 0.202 0.000 2.440 1298 C HA -0.088 4.372 4.460 -0.001 0.000 0.278 1298 C C 2.659 177.725 174.990 0.128 0.000 1.295 1298 C CA 0.328 59.466 59.018 0.201 0.000 1.738 1298 C CB -0.731 27.027 27.740 0.031 0.000 1.987 1298 C HN 0.472 nan 8.230 nan 0.000 0.492 1299 E N 0.339 120.543 120.200 0.008 0.000 2.077 1299 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 1299 E C 1.778 178.476 176.600 0.163 0.000 0.989 1299 E CA 1.038 57.448 56.400 0.016 0.000 0.800 1299 E CB -0.596 29.056 29.700 -0.081 0.000 0.746 1299 E HN 0.743 nan 8.360 nan 0.000 0.452 1300 F N 0.963 120.984 119.950 0.118 0.000 2.134 1300 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 1300 F C 0.870 176.824 175.800 0.256 0.000 1.097 1300 F CA 1.261 59.377 58.000 0.192 0.000 1.264 1300 F CB 0.326 39.452 39.000 0.210 0.000 1.001 1300 F HN -0.187 nan 8.300 nan 0.000 0.479 1301 S N 0.168 116.049 115.700 0.302 0.000 2.720 1301 S HA 0.331 4.801 4.470 -0.001 0.000 0.278 1301 S C -2.022 172.758 174.600 0.299 0.000 1.172 1301 S CA -1.200 57.117 58.200 0.194 0.000 1.019 1301 S CB 1.475 64.816 63.200 0.236 0.000 1.049 1301 S HN -0.048 nan 8.310 nan 0.000 0.483 1302 P HA -0.044 nan 4.420 nan 0.000 0.231 1302 P C 1.316 178.684 177.300 0.114 0.000 1.158 1302 P CA 0.411 63.588 63.100 0.129 0.000 0.763 1302 P CB -0.173 31.562 31.700 0.060 0.000 0.805 1303 F N 0.694 120.588 119.950 -0.093 0.000 2.120 1303 F HA -0.191 4.336 4.527 -0.001 0.000 0.300 1303 F C 1.587 177.217 175.800 -0.283 0.000 1.095 1303 F CA 1.647 59.464 58.000 -0.305 0.000 1.249 1303 F CB -0.677 37.962 39.000 -0.602 0.000 0.995 1303 F HN -0.251 nan 8.300 nan 0.000 0.480 1304 F N 0.675 120.793 119.950 0.279 0.000 2.780 1304 F HA 0.151 4.678 4.527 -0.000 0.000 0.299 1304 F C 1.011 177.026 175.800 0.358 0.000 1.146 1304 F CA 0.159 58.368 58.000 0.349 0.000 1.428 1304 F CB -0.708 38.650 39.000 0.597 0.000 1.115 1304 F HN -0.308 nan 8.300 nan 0.000 0.583 1305 K N 1.490 122.062 120.400 0.287 0.000 2.368 1305 K HA 0.104 4.423 4.320 -0.001 0.000 0.282 1305 K C 0.153 176.827 176.600 0.124 0.000 1.035 1305 K CA -0.175 56.206 56.287 0.156 0.000 0.973 1305 K CB 0.590 33.140 32.500 0.083 0.000 0.957 1305 K HN 0.017 nan 8.250 nan 0.000 0.474 1306 K N 1.607 122.071 120.400 0.107 0.000 2.383 1306 K HA 0.053 4.372 4.320 -0.001 0.000 0.286 1306 K C 0.525 177.173 176.600 0.080 0.000 1.051 1306 K CA -0.290 56.068 56.287 0.118 0.000 0.974 1306 K CB 0.930 33.493 32.500 0.104 0.000 0.968 1306 K HN 0.734 nan 8.250 nan 0.000 0.475 1307 G N 0.608 109.464 108.800 0.093 0.000 2.782 1307 G HA2 0.192 4.151 3.960 -0.001 0.000 0.201 1307 G HA3 0.192 4.151 3.960 -0.001 0.000 0.201 1307 G C 1.064 176.000 174.900 0.061 0.000 1.374 1307 G CA -0.392 44.749 45.100 0.068 0.000 1.039 1307 G HN 0.386 nan 8.290 nan 0.000 0.576 1308 V N -2.648 117.262 119.914 -0.007 0.000 2.427 1308 V HA 0.049 4.168 4.120 -0.001 0.000 0.248 1308 V C 2.186 178.130 176.094 -0.251 0.000 1.051 1308 V CA 1.502 63.685 62.300 -0.195 0.000 1.048 1308 V CB -0.899 30.691 31.823 -0.389 0.000 0.666 1308 V HN 0.380 nan 8.190 nan 0.000 0.456 1309 F N 0.316 120.368 119.950 0.170 0.000 2.749 1309 F HA 0.318 4.845 4.527 -0.001 0.000 0.300 1309 F C 0.941 177.025 175.800 0.474 0.000 1.103 1309 F CA -0.795 57.343 58.000 0.230 0.000 1.342 1309 F CB -0.244 38.814 39.000 0.097 0.000 1.098 1309 F HN 0.161 nan 8.300 nan 0.000 0.586 1310 D N 0.132 120.847 120.400 0.525 0.000 2.357 1310 D HA 0.209 4.849 4.640 -0.001 0.000 0.242 1310 D C -0.456 176.099 176.300 0.425 0.000 1.153 1310 D CA 0.383 54.640 54.000 0.429 0.000 0.918 1310 D CB 0.721 41.669 40.800 0.247 0.000 1.181 1310 D HN 0.237 nan 8.370 nan 0.000 0.435 1311 Y N -2.685 117.748 120.300 0.220 0.000 2.581 1311 Y HA 0.573 5.122 4.550 -0.001 0.000 0.337 1311 Y C -0.773 175.246 175.900 0.199 0.000 1.108 1311 Y CA -1.038 57.174 58.100 0.187 0.000 1.033 1311 Y CB 0.771 39.342 38.460 0.185 0.000 1.318 1311 Y HN 0.160 nan 8.280 nan 0.000 0.459 1312 S N 0.000 115.878 115.700 0.297 0.000 2.498 1312 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 1312 S CA 0.000 58.338 58.200 0.229 0.000 1.107 1312 S CB 0.000 63.296 63.200 0.160 0.000 0.593 1312 S HN 0.000 nan 8.310 nan 0.000 0.517