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 1oxk_1_D DATA FIRST_RESID 1087 DATA SEQUENCE SVKILVVEDN HVNQEVIKRM LNLEGIENIE LACDGQEAFD KVKELTSKGE DATA SEQUENCE NYNMIFMDVQ MPKVDGLLST KMIRRDLGYT SPIVALTAFA DDSNIKECLE DATA SEQUENCE SGMNGFLSKP IKRPKLKTIL TEFCAAYQ 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 1087 S HA 0.000 nan 4.470 nan 0.000 0.327 1087 S C 0.000 174.638 174.600 0.063 0.000 1.055 1087 S CA 0.000 58.228 58.200 0.046 0.000 1.107 1087 S CB 0.000 63.221 63.200 0.035 0.000 0.593 1088 V N 4.166 124.133 119.914 0.088 0.000 2.681 1088 V HA 0.084 4.204 4.120 0.000 0.000 0.306 1088 V C 0.554 176.723 176.094 0.124 0.000 1.077 1088 V CA 0.767 63.136 62.300 0.116 0.000 1.224 1088 V CB 0.336 32.252 31.823 0.154 0.000 0.879 1088 V HN 0.684 nan 8.190 nan 0.000 0.494 1089 K N 5.115 125.606 120.400 0.151 0.000 2.471 1089 K HA 0.701 5.021 4.320 0.000 0.000 0.252 1089 K C -1.304 175.486 176.600 0.316 0.000 0.938 1089 K CA -0.637 55.772 56.287 0.203 0.000 0.796 1089 K CB 1.483 34.070 32.500 0.146 0.000 1.161 1089 K HN 0.625 nan 8.250 nan 0.000 0.425 1090 I N 4.430 125.168 120.570 0.279 0.000 2.509 1090 I HA 0.309 4.480 4.170 0.000 0.000 0.293 1090 I C -1.093 175.034 176.117 0.017 0.000 1.020 1090 I CA -1.324 60.092 61.300 0.193 0.000 1.088 1090 I CB 1.846 39.972 38.000 0.209 0.000 1.267 1090 I HN 0.473 nan 8.210 nan 0.000 0.430 1091 L N 7.855 128.874 121.223 -0.340 0.000 2.272 1091 L HA 0.512 4.852 4.340 0.000 0.000 0.289 1091 L C -0.805 175.977 176.870 -0.146 0.000 1.032 1091 L CA -0.289 54.236 54.840 -0.526 0.000 0.810 1091 L CB 1.429 42.773 42.059 -1.192 0.000 1.205 1091 L HN 0.283 nan 8.230 nan 0.000 0.422 1092 V N 6.315 126.201 119.914 -0.046 0.000 2.347 1092 V HA 0.410 4.530 4.120 0.000 0.000 0.280 1092 V C -0.333 175.761 176.094 -0.000 0.000 1.021 1092 V CA -0.638 61.685 62.300 0.038 0.000 0.847 1092 V CB 1.558 33.398 31.823 0.029 0.000 0.990 1092 V HN 0.510 nan 8.190 nan 0.000 0.444 1093 V N 4.939 124.860 119.914 0.012 0.000 2.328 1093 V HA 0.585 4.705 4.120 0.000 0.000 0.278 1093 V C -0.088 176.013 176.094 0.012 0.000 1.021 1093 V CA -0.334 61.965 62.300 -0.002 0.000 0.838 1093 V CB 1.182 32.996 31.823 -0.016 0.000 0.999 1093 V HN 0.832 nan 8.190 nan 0.000 0.447 1094 E N 2.828 123.027 120.200 -0.000 0.000 2.335 1094 E HA 0.222 4.572 4.350 0.000 0.000 0.280 1094 E C -0.802 175.777 176.600 -0.035 0.000 0.918 1094 E CA -0.400 55.995 56.400 -0.008 0.000 0.765 1094 E CB 2.435 32.132 29.700 -0.005 0.000 1.218 1094 E HN 0.847 nan 8.360 nan 0.000 0.425 1095 D N 1.308 121.684 120.400 -0.040 0.000 2.323 1095 D HA -0.021 4.620 4.640 0.000 0.000 0.239 1095 D C -0.065 176.171 176.300 -0.107 0.000 1.129 1095 D CA 0.142 54.100 54.000 -0.070 0.000 0.865 1095 D CB 0.167 40.940 40.800 -0.045 0.000 0.913 1095 D HN 0.079 nan 8.370 nan 0.000 0.517 1096 N N 0.002 118.643 118.700 -0.099 0.000 2.454 1096 N HA 0.028 4.768 4.740 0.000 0.000 0.291 1096 N C 0.330 175.809 175.510 -0.051 0.000 1.079 1096 N CA -0.361 52.630 53.050 -0.099 0.000 0.893 1096 N CB 1.022 39.484 38.487 -0.042 0.000 1.512 1096 N HN -0.138 nan 8.380 nan 0.000 0.497 1097 H N 2.132 121.199 119.070 -0.005 0.000 2.426 1097 H HA -0.086 4.470 4.556 0.000 0.000 0.298 1097 H C 1.674 176.996 175.328 -0.011 0.000 1.107 1097 H CA 1.280 57.325 56.048 -0.006 0.000 1.298 1097 H CB 0.316 30.076 29.762 -0.004 0.000 1.377 1097 H HN 0.285 nan 8.280 nan 0.000 0.519 1098 V N 1.457 121.437 119.914 0.110 0.000 2.307 1098 V HA -0.252 3.868 4.120 0.000 0.000 0.245 1098 V C 1.859 177.969 176.094 0.026 0.000 1.045 1098 V CA 1.979 64.311 62.300 0.053 0.000 1.024 1098 V CB -0.343 31.499 31.823 0.032 0.000 0.651 1098 V HN 0.449 nan 8.190 nan 0.000 0.449 1099 N N 0.025 118.734 118.700 0.015 0.000 2.120 1099 N HA -0.189 4.551 4.740 0.000 0.000 0.188 1099 N C 1.834 177.341 175.510 -0.006 0.000 1.024 1099 N CA 1.319 54.366 53.050 -0.005 0.000 0.852 1099 N CB -0.353 38.126 38.487 -0.013 0.000 1.003 1099 N HN 0.542 nan 8.380 nan 0.000 0.424 1100 Q N 0.378 120.188 119.800 0.017 0.000 2.096 1100 Q HA -0.173 4.167 4.340 0.000 0.000 0.208 1100 Q C 1.454 177.456 176.000 0.004 0.000 0.993 1100 Q CA 1.194 57.009 55.803 0.020 0.000 0.862 1100 Q CB -0.121 28.662 28.738 0.075 0.000 0.915 1100 Q HN 0.411 nan 8.270 nan 0.000 0.416 1101 E N -0.019 120.190 120.200 0.015 0.000 2.204 1101 E HA -0.113 4.237 4.350 0.000 0.000 0.194 1101 E C 2.141 178.729 176.600 -0.020 0.000 0.989 1101 E CA 0.649 57.048 56.400 -0.002 0.000 0.824 1101 E CB -0.043 29.658 29.700 0.002 0.000 0.756 1101 E HN 0.193 nan 8.360 nan 0.000 0.477 1102 V N 1.374 121.273 119.914 -0.025 0.000 2.295 1102 V HA -0.231 3.889 4.120 0.000 0.000 0.246 1102 V C 2.383 178.437 176.094 -0.067 0.000 1.049 1102 V CA 1.451 63.727 62.300 -0.040 0.000 1.024 1102 V CB -0.396 31.403 31.823 -0.039 0.000 0.648 1102 V HN 0.184 nan 8.190 nan 0.000 0.447 1103 I N -0.162 120.356 120.570 -0.087 0.000 2.315 1103 I HA -0.229 3.941 4.170 0.000 0.000 0.248 1103 I C 2.525 178.564 176.117 -0.130 0.000 1.117 1103 I CA 1.616 62.825 61.300 -0.150 0.000 1.404 1103 I CB -0.370 37.511 38.000 -0.198 0.000 1.071 1103 I HN 0.272 nan 8.210 nan 0.000 0.419 1104 K N 1.117 121.473 120.400 -0.074 0.000 2.026 1104 K HA -0.259 4.062 4.320 0.000 0.000 0.208 1104 K C 2.374 178.951 176.600 -0.038 0.000 1.048 1104 K CA 1.482 57.743 56.287 -0.044 0.000 0.929 1104 K CB -0.042 32.448 32.500 -0.017 0.000 0.713 1104 K HN -0.046 nan 8.250 nan 0.000 0.439 1105 R N 0.894 121.372 120.500 -0.037 0.000 2.083 1105 R HA -0.061 4.279 4.340 0.000 0.000 0.237 1105 R C 2.145 178.423 176.300 -0.036 0.000 1.137 1105 R CA 2.016 58.099 56.100 -0.029 0.000 0.951 1105 R CB -0.501 29.783 30.300 -0.027 0.000 0.851 1105 R HN 0.313 nan 8.270 nan 0.000 0.434 1106 M N -0.358 119.205 119.600 -0.061 0.000 2.108 1106 M HA -0.185 4.296 4.480 0.000 0.000 0.261 1106 M C 2.042 178.304 176.300 -0.063 0.000 1.066 1106 M CA 1.738 56.995 55.300 -0.072 0.000 1.107 1106 M CB -0.247 32.282 32.600 -0.119 0.000 1.356 1106 M HN 0.165 nan 8.290 nan 0.000 0.406 1107 L N -0.421 120.758 121.223 -0.074 0.000 2.056 1107 L HA -0.215 4.125 4.340 0.000 0.000 0.207 1107 L C 2.134 179.013 176.870 0.015 0.000 1.078 1107 L CA 0.817 55.636 54.840 -0.036 0.000 0.749 1107 L CB -0.885 41.154 42.059 -0.034 0.000 0.901 1107 L HN 0.300 nan 8.230 nan 0.000 0.433 1108 N N 0.193 118.898 118.700 0.009 0.000 2.061 1108 N HA -0.183 4.558 4.740 0.000 0.000 0.193 1108 N C 1.678 177.204 175.510 0.028 0.000 1.030 1108 N CA 1.237 54.300 53.050 0.022 0.000 0.856 1108 N CB -0.433 38.061 38.487 0.012 0.000 1.023 1108 N HN 0.098 nan 8.380 nan 0.000 0.424 1109 L N 1.497 122.730 121.223 0.016 0.000 2.353 1109 L HA -0.051 4.289 4.340 0.000 0.000 0.220 1109 L C 1.390 178.285 176.870 0.043 0.000 1.133 1109 L CA 1.326 56.178 54.840 0.020 0.000 0.798 1109 L CB -0.662 41.401 42.059 0.005 0.000 0.922 1109 L HN 0.137 nan 8.230 nan 0.000 0.445 1110 E N -0.664 119.574 120.200 0.064 0.000 2.437 1110 E HA 0.218 4.568 4.350 0.000 0.000 0.189 1110 E C 1.354 178.063 176.600 0.182 0.000 1.054 1110 E CA 0.619 57.100 56.400 0.136 0.000 0.874 1110 E CB 0.060 29.845 29.700 0.142 0.000 1.011 1110 E HN 0.378 nan 8.360 nan 0.000 0.474 1111 G N 1.596 110.462 108.800 0.110 0.000 2.136 1111 G HA2 -0.272 3.688 3.960 0.000 0.000 0.242 1111 G HA3 -0.272 3.688 3.960 0.000 0.000 0.242 1111 G C 0.234 175.201 174.900 0.113 0.000 0.989 1111 G CA -0.004 45.153 45.100 0.094 0.000 0.682 1111 G HN 0.270 nan 8.290 nan 0.000 0.522 1112 I N 0.517 121.157 120.570 0.117 0.000 2.362 1112 I HA 0.383 4.553 4.170 0.000 0.000 0.289 1112 I C 0.816 176.980 176.117 0.079 0.000 0.994 1112 I CA -0.840 60.528 61.300 0.115 0.000 1.158 1112 I CB 1.467 39.546 38.000 0.132 0.000 1.315 1112 I HN -0.030 nan 8.210 nan 0.000 0.451 1113 E N 2.849 123.092 120.200 0.072 0.000 2.399 1113 E HA 0.058 4.408 4.350 0.000 0.000 0.205 1113 E C 0.216 176.853 176.600 0.061 0.000 0.906 1113 E CA 0.198 56.631 56.400 0.056 0.000 0.998 1113 E CB 0.208 29.934 29.700 0.044 0.000 1.002 1113 E HN 0.425 nan 8.360 nan 0.000 0.501 1114 N N 1.681 120.427 118.700 0.076 0.000 2.663 1114 N HA 0.163 4.903 4.740 0.000 0.000 0.250 1114 N C -1.035 174.543 175.510 0.113 0.000 1.129 1114 N CA 0.116 53.217 53.050 0.086 0.000 0.995 1114 N CB -0.279 38.260 38.487 0.085 0.000 1.324 1114 N HN 0.022 nan 8.380 nan 0.000 0.512 1115 I N 1.604 122.232 120.570 0.096 0.000 2.436 1115 I HA 0.288 4.458 4.170 0.000 0.000 0.289 1115 I C 0.176 176.347 176.117 0.091 0.000 1.010 1115 I CA -0.703 60.655 61.300 0.097 0.000 1.098 1115 I CB 1.927 39.965 38.000 0.063 0.000 1.266 1115 I HN 0.166 nan 8.210 nan 0.000 0.434 1116 E N 6.049 126.310 120.200 0.101 0.000 2.222 1116 E HA 0.728 5.079 4.350 0.000 0.000 0.267 1116 E C -1.275 175.341 176.600 0.027 0.000 0.963 1116 E CA -0.841 55.611 56.400 0.087 0.000 0.837 1116 E CB 2.590 32.394 29.700 0.174 0.000 1.183 1116 E HN 0.378 nan 8.360 nan 0.000 0.403 1117 L N 0.927 122.171 121.223 0.036 0.000 2.370 1117 L HA 0.822 5.162 4.340 0.000 0.000 0.266 1117 L C -0.751 176.138 176.870 0.032 0.000 1.002 1117 L CA -0.953 53.906 54.840 0.031 0.000 0.818 1117 L CB 1.953 44.049 42.059 0.061 0.000 1.325 1117 L HN 0.542 nan 8.230 nan 0.000 0.418 1118 A N 0.524 123.354 122.820 0.016 0.000 2.449 1118 A HA 0.527 4.848 4.320 0.000 0.000 0.302 1118 A C -0.091 177.496 177.584 0.005 0.000 1.048 1118 A CA -0.475 51.572 52.037 0.016 0.000 0.708 1118 A CB 1.581 20.580 19.000 -0.003 0.000 1.274 1118 A HN 0.856 nan 8.150 nan 0.000 0.410 1119 C N 0.860 120.158 119.300 -0.004 0.000 2.673 1119 C HA 0.346 4.806 4.460 0.000 0.000 0.264 1119 C C 0.497 175.464 174.990 -0.037 0.000 1.304 1119 C CA 0.778 59.766 59.018 -0.049 0.000 1.727 1119 C CB -1.415 26.271 27.740 -0.090 0.000 1.932 1119 C HN 0.930 nan 8.230 nan 0.000 0.563 1120 D N -2.508 117.885 120.400 -0.012 0.000 2.665 1120 D HA 0.302 4.943 4.640 0.000 0.000 0.287 1120 D C 0.865 177.171 176.300 0.009 0.000 1.266 1120 D CA 0.062 54.058 54.000 -0.006 0.000 0.830 1120 D CB 0.411 41.205 40.800 -0.009 0.000 1.356 1120 D HN -0.083 nan 8.370 nan 0.000 0.437 1121 G N -0.601 108.205 108.800 0.010 0.000 2.442 1121 G HA2 -0.318 3.642 3.960 0.000 0.000 0.219 1121 G HA3 -0.318 3.642 3.960 0.000 0.000 0.219 1121 G C 1.192 176.123 174.900 0.051 0.000 1.141 1121 G CA 1.566 46.679 45.100 0.022 0.000 0.763 1121 G HN 0.514 nan 8.290 nan 0.000 0.554 1122 Q N 0.577 120.398 119.800 0.035 0.000 2.046 1122 Q HA -0.033 4.308 4.340 0.000 0.000 0.200 1122 Q C 2.329 178.399 176.000 0.117 0.000 0.975 1122 Q CA 2.036 57.873 55.803 0.057 0.000 0.836 1122 Q CB -0.487 28.260 28.738 0.015 0.000 0.896 1122 Q HN 0.636 nan 8.270 nan 0.000 0.428 1123 E N -0.798 119.445 120.200 0.072 0.000 2.077 1123 E HA -0.215 4.136 4.350 0.000 0.000 0.193 1123 E C 1.738 178.381 176.600 0.071 0.000 0.989 1123 E CA 1.105 57.547 56.400 0.069 0.000 0.800 1123 E CB -0.267 29.458 29.700 0.042 0.000 0.746 1123 E HN 0.449 nan 8.360 nan 0.000 0.452 1124 A N 0.741 123.594 122.820 0.055 0.000 1.883 1124 A HA -0.199 4.121 4.320 0.000 0.000 0.217 1124 A C 2.039 179.653 177.584 0.050 0.000 1.186 1124 A CA 1.474 53.522 52.037 0.018 0.000 0.624 1124 A CB -1.023 17.972 19.000 -0.009 0.000 0.822 1124 A HN 0.548 nan 8.150 nan 0.000 0.444 1125 F N 1.335 121.264 119.950 -0.035 0.000 2.126 1125 F HA -0.225 4.302 4.527 0.000 0.000 0.299 1125 F C 1.760 177.558 175.800 -0.003 0.000 1.096 1125 F CA 2.185 60.169 58.000 -0.026 0.000 1.255 1125 F CB -0.218 38.771 39.000 -0.019 0.000 0.997 1125 F HN 0.243 nan 8.300 nan 0.000 0.479 1126 D N 0.555 121.064 120.400 0.181 0.000 2.104 1126 D HA -0.184 4.456 4.640 0.000 0.000 0.194 1126 D C 2.206 178.488 176.300 -0.031 0.000 0.994 1126 D CA 1.511 55.556 54.000 0.076 0.000 0.830 1126 D CB -0.339 40.533 40.800 0.120 0.000 0.959 1126 D HN 0.364 nan 8.370 nan 0.000 0.452 1127 K N 0.225 120.632 120.400 0.011 0.000 2.097 1127 K HA -0.047 4.273 4.320 0.000 0.000 0.205 1127 K C 2.165 178.799 176.600 0.057 0.000 1.050 1127 K CA 0.493 56.815 56.287 0.059 0.000 0.938 1127 K CB 0.017 32.587 32.500 0.117 0.000 0.718 1127 K HN 0.009 nan 8.250 nan 0.000 0.442 1128 V N 1.774 121.681 119.914 -0.012 0.000 2.358 1128 V HA -0.240 3.880 4.120 0.000 0.000 0.246 1128 V C 2.330 178.313 176.094 -0.186 0.000 1.047 1128 V CA 1.607 63.878 62.300 -0.049 0.000 1.035 1128 V CB -0.380 31.322 31.823 -0.202 0.000 0.658 1128 V HN 0.322 nan 8.190 nan 0.000 0.452 1129 K N 0.001 120.196 120.400 -0.341 0.000 2.009 1129 K HA -0.234 4.087 4.320 0.000 0.000 0.210 1129 K C 2.273 178.777 176.600 -0.160 0.000 1.049 1129 K CA 1.796 57.882 56.287 -0.336 0.000 0.929 1129 K CB -0.187 32.044 32.500 -0.449 0.000 0.714 1129 K HN 0.405 nan 8.250 nan 0.000 0.440 1130 E N 0.828 120.962 120.200 -0.110 0.000 2.033 1130 E HA -0.233 4.117 4.350 0.000 0.000 0.199 1130 E C 2.122 178.674 176.600 -0.081 0.000 1.011 1130 E CA 1.337 57.697 56.400 -0.066 0.000 0.815 1130 E CB -0.245 29.435 29.700 -0.033 0.000 0.755 1130 E HN 0.377 nan 8.360 nan 0.000 0.451 1131 L N 0.613 121.769 121.223 -0.111 0.000 2.081 1131 L HA -0.213 4.128 4.340 0.000 0.000 0.212 1131 L C 2.517 179.311 176.870 -0.126 0.000 1.080 1131 L CA 1.432 56.170 54.840 -0.170 0.000 0.754 1131 L CB -0.416 41.422 42.059 -0.369 0.000 0.893 1131 L HN 0.215 nan 8.230 nan 0.000 0.433 1132 T N -0.943 113.550 114.554 -0.101 0.000 2.821 1132 T HA -0.110 4.240 4.350 0.000 0.000 0.267 1132 T C 2.087 176.757 174.700 -0.050 0.000 1.046 1132 T CA 1.373 63.435 62.100 -0.062 0.000 1.139 1132 T CB -0.117 68.721 68.868 -0.049 0.000 0.871 1132 T HN 0.585 nan 8.240 nan 0.000 0.454 1133 S N 1.313 116.981 115.700 -0.052 0.000 2.423 1133 S HA -0.023 4.447 4.470 0.000 0.000 0.231 1133 S C 1.852 176.431 174.600 -0.035 0.000 1.014 1133 S CA 1.003 59.182 58.200 -0.036 0.000 0.965 1133 S CB -0.331 62.850 63.200 -0.031 0.000 0.785 1133 S HN 0.408 nan 8.310 nan 0.000 0.495 1134 K N 0.455 120.827 120.400 -0.046 0.000 2.551 1134 K HA 0.250 4.570 4.320 0.000 0.000 0.192 1134 K C 1.143 177.717 176.600 -0.042 0.000 1.027 1134 K CA 0.352 56.614 56.287 -0.043 0.000 1.059 1134 K CB -0.283 32.186 32.500 -0.052 0.000 0.831 1134 K HN 0.487 nan 8.250 nan 0.000 0.508 1135 G N 1.638 110.413 108.800 -0.041 0.000 2.168 1135 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 1135 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 1135 G C -0.286 174.588 174.900 -0.043 0.000 0.997 1135 G CA 0.525 45.604 45.100 -0.035 0.000 0.708 1135 G HN 0.437 nan 8.290 nan 0.000 0.520 1136 E N -1.068 119.092 120.200 -0.066 0.000 2.303 1136 E HA 0.719 5.069 4.350 0.000 0.000 0.254 1136 E C 0.267 176.806 176.600 -0.102 0.000 0.979 1136 E CA -0.177 56.172 56.400 -0.085 0.000 0.843 1136 E CB 1.294 30.925 29.700 -0.115 0.000 1.245 1136 E HN 0.781 nan 8.360 nan 0.000 0.413 1137 N N 0.326 118.955 118.700 -0.118 0.000 2.555 1137 N HA 0.298 5.038 4.740 0.000 0.000 0.265 1137 N C -1.699 173.785 175.510 -0.044 0.000 1.135 1137 N CA -0.744 52.272 53.050 -0.057 0.000 0.925 1137 N CB 0.616 39.123 38.487 0.034 0.000 1.662 1137 N HN 0.324 nan 8.380 nan 0.000 0.489 1138 Y N 1.564 121.976 120.300 0.187 0.000 2.425 1138 Y HA 0.234 4.784 4.550 0.000 0.000 0.331 1138 Y C 1.997 177.998 175.900 0.168 0.000 1.157 1138 Y CA -0.007 58.185 58.100 0.154 0.000 1.372 1138 Y CB 0.658 39.187 38.460 0.115 0.000 1.253 1138 Y HN 0.758 nan 8.280 nan 0.000 0.536 1139 N N 1.976 120.830 118.700 0.257 0.000 2.120 1139 N HA -0.102 4.638 4.740 0.000 0.000 0.188 1139 N C -0.046 175.543 175.510 0.132 0.000 1.024 1139 N CA 1.296 54.438 53.050 0.152 0.000 0.852 1139 N CB 0.174 38.738 38.487 0.128 0.000 1.003 1139 N HN 0.540 nan 8.380 nan 0.000 0.424 1140 M N 0.180 119.859 119.600 0.131 0.000 2.520 1140 M HA 0.425 4.906 4.480 0.000 0.000 0.280 1140 M C -1.621 174.615 176.300 -0.106 0.000 1.232 1140 M CA -0.446 54.835 55.300 -0.032 0.000 0.892 1140 M CB 3.241 35.691 32.600 -0.248 0.000 1.728 1140 M HN -0.200 nan 8.290 nan 0.000 0.475 1141 I N 1.248 121.680 120.570 -0.230 0.000 2.509 1141 I HA 0.469 4.639 4.170 0.000 0.000 0.293 1141 I C -1.456 174.418 176.117 -0.406 0.000 1.020 1141 I CA -0.527 60.607 61.300 -0.277 0.000 1.088 1141 I CB 1.878 39.739 38.000 -0.231 0.000 1.267 1141 I HN 0.460 nan 8.210 nan 0.000 0.430 1142 F N 6.066 125.975 119.950 -0.068 0.000 2.427 1142 F HA 0.550 5.077 4.527 0.000 0.000 0.346 1142 F C 0.058 175.832 175.800 -0.043 0.000 1.120 1142 F CA -0.609 57.369 58.000 -0.036 0.000 1.033 1142 F CB 1.775 40.755 39.000 -0.034 0.000 1.126 1142 F HN 0.307 nan 8.300 nan 0.000 0.462 1143 M N 3.953 123.630 119.600 0.129 0.000 2.142 1143 M HA 0.326 4.806 4.480 0.000 0.000 0.299 1143 M C -1.179 175.166 176.300 0.074 0.000 0.960 1143 M CA -0.537 54.801 55.300 0.063 0.000 0.920 1143 M CB 0.918 33.530 32.600 0.020 0.000 1.541 1143 M HN 0.406 nan 8.290 nan 0.000 0.429 1144 D N 3.403 123.837 120.400 0.056 0.000 2.450 1144 D HA 0.089 4.729 4.640 0.000 0.000 0.247 1144 D C 0.697 177.026 176.300 0.048 0.000 1.162 1144 D CA 0.162 54.192 54.000 0.050 0.000 0.879 1144 D CB 1.166 41.983 40.800 0.028 0.000 1.163 1144 D HN 0.516 nan 8.370 nan 0.000 0.472 1145 V N 3.416 123.367 119.914 0.062 0.000 2.302 1145 V HA -0.138 3.982 4.120 0.000 0.000 0.243 1145 V C 1.114 177.243 176.094 0.057 0.000 1.036 1145 V CA 1.214 63.552 62.300 0.063 0.000 1.020 1145 V CB -0.516 31.358 31.823 0.085 0.000 0.657 1145 V HN 0.675 nan 8.190 nan 0.000 0.453 1146 Q N 1.211 121.053 119.800 0.071 0.000 2.490 1146 Q HA 0.465 4.805 4.340 0.000 0.000 0.226 1146 Q C -0.794 175.230 176.000 0.040 0.000 1.132 1146 Q CA 0.218 56.062 55.803 0.068 0.000 0.928 1146 Q CB 0.783 29.593 28.738 0.119 0.000 1.299 1146 Q HN 0.501 nan 8.270 nan 0.000 0.528 1147 M N 3.005 122.620 119.600 0.024 0.000 2.591 1147 M HA 0.503 4.983 4.480 0.000 0.000 0.306 1147 M C -2.440 173.863 176.300 0.005 0.000 1.190 1147 M CA -2.198 53.108 55.300 0.010 0.000 0.889 1147 M CB 2.581 35.183 32.600 0.004 0.000 1.728 1147 M HN 0.233 nan 8.290 nan 0.000 0.458 1148 P HA 0.300 nan 4.420 nan 0.000 0.276 1148 P C 0.155 177.450 177.300 -0.008 0.000 1.235 1148 P CA 0.449 63.546 63.100 -0.004 0.000 0.772 1148 P CB 1.081 32.776 31.700 -0.007 0.000 0.871 1149 K N 1.404 121.799 120.400 -0.010 0.000 9.683 1149 K HA -0.163 4.157 4.320 0.000 0.000 0.509 1149 K C 0.394 176.984 176.600 -0.018 0.000 0.383 1149 K CA 1.427 57.705 56.287 -0.015 0.000 1.953 1149 K CB -2.548 29.943 32.500 -0.015 0.000 0.708 1149 K HN 0.372 nan 8.250 nan 0.000 1.082 1150 V N 3.855 123.759 119.914 -0.017 0.000 2.277 1150 V HA 0.437 4.558 4.120 0.000 0.000 0.269 1150 V C 0.102 176.191 176.094 -0.008 0.000 1.036 1150 V CA -0.237 62.052 62.300 -0.019 0.000 0.821 1150 V CB 0.480 32.287 31.823 -0.026 0.000 1.052 1150 V HN 0.848 nan 8.190 nan 0.000 0.462 1151 D N 3.901 124.297 120.400 -0.006 0.000 2.393 1151 D HA 0.175 4.815 4.640 0.000 0.000 0.246 1151 D C 1.561 177.866 176.300 0.008 0.000 1.275 1151 D CA 0.256 54.258 54.000 0.004 0.000 0.979 1151 D CB 0.922 41.726 40.800 0.006 0.000 1.101 1151 D HN 0.335 nan 8.370 nan 0.000 0.505 1152 G N -1.044 107.766 108.800 0.017 0.000 2.448 1152 G HA2 -0.107 3.853 3.960 0.000 0.000 0.218 1152 G HA3 -0.107 3.853 3.960 0.000 0.000 0.218 1152 G C 1.611 176.522 174.900 0.018 0.000 1.135 1152 G CA 0.579 45.691 45.100 0.020 0.000 0.784 1152 G HN 0.448 nan 8.290 nan 0.000 0.543 1153 L N -0.147 121.085 121.223 0.015 0.000 2.005 1153 L HA 0.031 4.371 4.340 0.000 0.000 0.207 1153 L C 2.723 179.598 176.870 0.008 0.000 1.072 1153 L CA 0.646 55.492 54.840 0.011 0.000 0.744 1153 L CB -0.669 41.393 42.059 0.005 0.000 0.895 1153 L HN 0.117 nan 8.230 nan 0.000 0.433 1154 L N -0.504 120.718 121.223 -0.000 0.000 2.046 1154 L HA -0.231 4.109 4.340 0.000 0.000 0.208 1154 L C 2.851 179.719 176.870 -0.002 0.000 1.077 1154 L CA 1.662 56.496 54.840 -0.010 0.000 0.747 1154 L CB -0.162 41.883 42.059 -0.023 0.000 0.896 1154 L HN 0.326 nan 8.230 nan 0.000 0.432 1155 S N -0.998 114.707 115.700 0.008 0.000 2.359 1155 S HA -0.217 4.253 4.470 0.000 0.000 0.224 1155 S C 1.858 176.491 174.600 0.056 0.000 1.035 1155 S CA 2.140 60.361 58.200 0.035 0.000 1.018 1155 S CB -0.218 63.001 63.200 0.031 0.000 0.876 1155 S HN 0.554 nan 8.310 nan 0.000 0.448 1156 T N 1.519 116.093 114.554 0.035 0.000 2.652 1156 T HA -0.127 4.223 4.350 0.000 0.000 0.267 1156 T C 1.886 176.622 174.700 0.059 0.000 1.039 1156 T CA 1.753 63.876 62.100 0.038 0.000 1.153 1156 T CB -0.317 68.568 68.868 0.027 0.000 0.863 1156 T HN 0.460 nan 8.240 nan 0.000 0.428 1157 K N 0.357 120.783 120.400 0.044 0.000 2.057 1157 K HA 0.019 4.339 4.320 0.000 0.000 0.207 1157 K C 2.412 179.052 176.600 0.067 0.000 1.049 1157 K CA 1.157 57.470 56.287 0.044 0.000 0.931 1157 K CB -0.169 32.343 32.500 0.020 0.000 0.714 1157 K HN 0.295 nan 8.250 nan 0.000 0.440 1158 M N 0.328 119.967 119.600 0.066 0.000 2.117 1158 M HA -0.184 4.296 4.480 0.000 0.000 0.262 1158 M C 2.144 178.617 176.300 0.288 0.000 1.065 1158 M CA 1.580 56.939 55.300 0.099 0.000 1.114 1158 M CB -0.295 32.277 32.600 -0.046 0.000 1.361 1158 M HN 0.179 nan 8.290 nan 0.000 0.408 1159 I N -0.403 120.328 120.570 0.268 0.000 2.179 1159 I HA -0.314 3.857 4.170 0.000 0.000 0.242 1159 I C 2.706 178.920 176.117 0.162 0.000 1.088 1159 I CA 1.369 62.785 61.300 0.195 0.000 1.357 1159 I CB -0.343 37.681 38.000 0.040 0.000 1.051 1159 I HN 0.276 nan 8.210 nan 0.000 0.409 1160 R N 0.123 120.712 120.500 0.148 0.000 2.062 1160 R HA -0.049 4.292 4.340 0.000 0.000 0.229 1160 R C 2.447 178.813 176.300 0.110 0.000 1.128 1160 R CA 0.908 57.092 56.100 0.140 0.000 0.960 1160 R CB -0.305 30.058 30.300 0.105 0.000 0.855 1160 R HN 0.290 nan 8.270 nan 0.000 0.432 1161 R N 0.664 121.224 120.500 0.099 0.000 2.073 1161 R HA -0.078 4.262 4.340 0.000 0.000 0.229 1161 R C 1.752 178.109 176.300 0.096 0.000 1.120 1161 R CA 1.335 57.482 56.100 0.079 0.000 0.967 1161 R CB -0.603 29.732 30.300 0.059 0.000 0.862 1161 R HN 0.247 nan 8.270 nan 0.000 0.436 1162 D N -0.246 120.241 120.400 0.145 0.000 2.194 1162 D HA -0.056 4.584 4.640 0.000 0.000 0.204 1162 D C 1.107 177.488 176.300 0.136 0.000 0.964 1162 D CA 0.620 54.722 54.000 0.169 0.000 0.846 1162 D CB 0.298 41.279 40.800 0.301 0.000 0.962 1162 D HN -0.024 nan 8.370 nan 0.000 0.490 1163 L N -0.899 120.398 121.223 0.123 0.000 2.664 1163 L HA 0.401 4.741 4.340 0.000 0.000 0.233 1163 L C 1.707 178.623 176.870 0.078 0.000 1.113 1163 L CA 0.693 55.569 54.840 0.060 0.000 0.896 1163 L CB 0.074 42.121 42.059 -0.021 0.000 1.163 1163 L HN 0.220 nan 8.230 nan 0.000 0.497 1164 G N -0.671 108.184 108.800 0.092 0.000 2.153 1164 G HA2 -0.395 3.565 3.960 0.000 0.000 0.252 1164 G HA3 -0.395 3.565 3.960 0.000 0.000 0.252 1164 G C 0.277 175.230 174.900 0.088 0.000 0.994 1164 G CA 0.345 45.487 45.100 0.071 0.000 0.698 1164 G HN 0.344 nan 8.290 nan 0.000 0.521 1165 Y N 1.930 122.230 120.300 0.001 0.000 2.569 1165 Y HA 0.372 4.922 4.550 0.000 0.000 0.332 1165 Y C 1.762 177.659 175.900 -0.005 0.000 1.120 1165 Y CA 1.188 59.287 58.100 -0.002 0.000 1.416 1165 Y CB 0.898 39.361 38.460 0.005 0.000 1.210 1165 Y HN 0.273 nan 8.280 nan 0.000 0.528 1166 T N 0.014 114.360 114.554 -0.345 0.000 3.044 1166 T HA 0.251 4.601 4.350 0.000 0.000 0.260 1166 T C 0.550 175.031 174.700 -0.365 0.000 1.019 1166 T CA -0.214 61.736 62.100 -0.251 0.000 0.921 1166 T CB -0.039 68.734 68.868 -0.157 0.000 1.053 1166 T HN 0.414 nan 8.240 nan 0.000 0.533 1167 S N 3.222 118.459 115.700 -0.771 0.000 2.624 1167 S HA 0.441 4.911 4.470 0.000 0.000 0.263 1167 S C -2.503 171.968 174.600 -0.215 0.000 1.287 1167 S CA -0.882 56.998 58.200 -0.533 0.000 0.990 1167 S CB 0.494 63.310 63.200 -0.639 0.000 0.950 1167 S HN 0.233 nan 8.310 nan 0.000 0.561 1168 P HA 0.278 nan 4.420 nan 0.000 0.271 1168 P C -1.013 176.262 177.300 -0.043 0.000 1.216 1168 P CA 0.205 63.229 63.100 -0.127 0.000 0.771 1168 P CB 0.165 31.747 31.700 -0.196 0.000 0.864 1169 I N 2.952 123.481 120.570 -0.067 0.000 2.410 1169 I HA 0.257 4.427 4.170 0.000 0.000 0.286 1169 I C -0.538 175.514 176.117 -0.108 0.000 1.009 1169 I CA -0.999 60.259 61.300 -0.070 0.000 1.111 1169 I CB 1.971 39.975 38.000 0.007 0.000 1.262 1169 I HN -0.051 nan 8.210 nan 0.000 0.443 1170 V N 5.800 125.623 119.914 -0.151 0.000 2.370 1170 V HA 0.467 4.587 4.120 0.000 0.000 0.283 1170 V C 0.679 176.824 176.094 0.085 0.000 1.023 1170 V CA -0.648 61.627 62.300 -0.041 0.000 0.857 1170 V CB 1.507 33.288 31.823 -0.070 0.000 0.985 1170 V HN 0.840 nan 8.190 nan 0.000 0.443 1171 A N 6.424 129.319 122.820 0.127 0.000 2.511 1171 A HA 0.534 4.854 4.320 0.000 0.000 0.242 1171 A C -0.223 177.478 177.584 0.195 0.000 1.069 1171 A CA 0.010 52.137 52.037 0.151 0.000 0.763 1171 A CB -0.022 19.071 19.000 0.156 0.000 1.001 1171 A HN 0.823 nan 8.150 nan 0.000 0.498 1172 L N 2.788 124.104 121.223 0.154 0.000 2.277 1172 L HA 0.467 4.807 4.340 0.000 0.000 0.284 1172 L C 0.371 177.305 176.870 0.107 0.000 1.028 1172 L CA -0.157 54.762 54.840 0.132 0.000 0.835 1172 L CB 1.253 43.369 42.059 0.095 0.000 1.215 1172 L HN 0.761 nan 8.230 nan 0.000 0.425 1173 T N 1.040 115.665 114.554 0.119 0.000 2.906 1173 T HA 0.597 4.947 4.350 0.000 0.000 0.295 1173 T C 0.592 175.295 174.700 0.005 0.000 1.061 1173 T CA 0.090 62.242 62.100 0.086 0.000 1.000 1173 T CB 1.983 70.922 68.868 0.118 0.000 1.103 1173 T HN 0.581 nan 8.240 nan 0.000 0.486 1174 A N 2.848 125.603 122.820 -0.110 0.000 2.147 1174 A HA 0.414 4.734 4.320 0.000 0.000 0.211 1174 A C -0.022 177.213 177.584 -0.582 0.000 1.160 1174 A CA 0.291 52.093 52.037 -0.390 0.000 0.781 1174 A CB -0.085 18.545 19.000 -0.617 0.000 0.842 1174 A HN 0.635 nan 8.150 nan 0.000 0.475 1175 F N -0.547 119.401 119.950 -0.002 0.000 2.443 1175 F HA 0.543 5.070 4.527 0.000 0.000 0.369 1175 F C 0.933 176.694 175.800 -0.065 0.000 1.090 1175 F CA -0.466 57.519 58.000 -0.025 0.000 1.129 1175 F CB 1.280 40.262 39.000 -0.029 0.000 1.367 1175 F HN 0.075 nan 8.300 nan 0.000 0.465 1176 A N 1.061 123.905 122.820 0.040 0.000 2.327 1176 A HA 0.291 4.611 4.320 0.000 0.000 0.228 1176 A C 0.868 178.379 177.584 -0.122 0.000 1.275 1176 A CA 0.346 52.313 52.037 -0.116 0.000 0.875 1176 A CB -1.570 17.399 19.000 -0.051 0.000 0.925 1176 A HN 0.728 nan 8.150 nan 0.000 0.493 1177 D N -0.733 119.659 120.400 -0.014 0.000 2.488 1177 D HA 0.340 4.980 4.640 0.000 0.000 0.238 1177 D C 0.984 177.235 176.300 -0.082 0.000 1.138 1177 D CA 0.493 54.480 54.000 -0.021 0.000 0.873 1177 D CB -0.340 40.470 40.800 0.018 0.000 1.183 1177 D HN 0.616 nan 8.370 nan 0.000 0.458 1178 D N 0.072 120.427 120.400 -0.075 0.000 2.172 1178 D HA -0.066 4.574 4.640 0.000 0.000 0.196 1178 D C 2.586 178.842 176.300 -0.074 0.000 0.999 1178 D CA 2.980 56.929 54.000 -0.084 0.000 0.856 1178 D CB -0.862 39.911 40.800 -0.045 0.000 0.934 1178 D HN 0.882 nan 8.370 nan 0.000 0.453 1179 S N 0.399 116.065 115.700 -0.056 0.000 2.351 1179 S HA -0.177 4.293 4.470 0.000 0.000 0.220 1179 S C 2.062 176.626 174.600 -0.060 0.000 1.035 1179 S CA 2.085 60.253 58.200 -0.052 0.000 1.031 1179 S CB -0.617 62.553 63.200 -0.051 0.000 0.928 1179 S HN 0.492 nan 8.310 nan 0.000 0.433 1180 N N 1.162 119.824 118.700 -0.064 0.000 2.166 1180 N HA -0.061 4.679 4.740 0.000 0.000 0.186 1180 N C 1.835 177.306 175.510 -0.064 0.000 1.019 1180 N CA 2.068 55.085 53.050 -0.054 0.000 0.856 1180 N CB -0.791 37.684 38.487 -0.020 0.000 0.993 1180 N HN 0.546 nan 8.380 nan 0.000 0.426 1181 I N 0.149 120.648 120.570 -0.118 0.000 2.163 1181 I HA -0.189 3.981 4.170 0.000 0.000 0.243 1181 I C 2.533 178.604 176.117 -0.076 0.000 1.085 1181 I CA 2.706 63.908 61.300 -0.163 0.000 1.347 1181 I CB -2.091 35.725 38.000 -0.307 0.000 1.044 1181 I HN 0.557 nan 8.210 nan 0.000 0.408 1182 K N 0.158 120.522 120.400 -0.059 0.000 2.057 1182 K HA -0.237 4.083 4.320 0.000 0.000 0.207 1182 K C 2.097 178.684 176.600 -0.022 0.000 1.049 1182 K CA 1.792 58.061 56.287 -0.030 0.000 0.931 1182 K CB -1.177 31.306 32.500 -0.027 0.000 0.714 1182 K HN 0.876 nan 8.250 nan 0.000 0.440 1183 E N -0.358 119.825 120.200 -0.028 0.000 2.160 1183 E HA -0.172 4.179 4.350 0.000 0.000 0.195 1183 E C 2.012 178.607 176.600 -0.010 0.000 0.991 1183 E CA 1.367 57.755 56.400 -0.021 0.000 0.810 1183 E CB -0.399 29.285 29.700 -0.028 0.000 0.742 1183 E HN 0.647 nan 8.360 nan 0.000 0.466 1184 C N 0.231 119.527 119.300 -0.006 0.000 2.466 1184 C HA -0.000 4.460 4.460 0.000 0.000 0.278 1184 C C 2.559 177.556 174.990 0.011 0.000 1.288 1184 C CA 0.171 59.196 59.018 0.010 0.000 1.722 1184 C CB -0.886 26.869 27.740 0.025 0.000 2.017 1184 C HN 0.469 nan 8.230 nan 0.000 0.488 1185 L N 1.264 122.491 121.223 0.008 0.000 2.083 1185 L HA -0.125 4.215 4.340 0.000 0.000 0.209 1185 L C 3.017 179.888 176.870 0.001 0.000 1.083 1185 L CA 2.123 56.967 54.840 0.007 0.000 0.752 1185 L CB -1.034 41.030 42.059 0.008 0.000 0.899 1185 L HN 0.517 nan 8.230 nan 0.000 0.433 1186 E N 0.166 120.365 120.200 -0.001 0.000 2.204 1186 E HA -0.208 4.142 4.350 0.000 0.000 0.194 1186 E C 2.213 178.814 176.600 0.001 0.000 0.989 1186 E CA 1.356 57.755 56.400 -0.002 0.000 0.824 1186 E CB -0.663 29.033 29.700 -0.006 0.000 0.756 1186 E HN 0.653 nan 8.360 nan 0.000 0.477 1187 S N -2.010 113.692 115.700 0.004 0.000 2.527 1187 S HA 0.375 4.845 4.470 0.000 0.000 0.222 1187 S C 1.908 176.516 174.600 0.013 0.000 0.985 1187 S CA 1.127 59.332 58.200 0.008 0.000 0.921 1187 S CB 0.250 63.455 63.200 0.009 0.000 0.772 1187 S HN 1.611 nan 8.310 nan 0.000 0.529 1188 G N 0.572 109.378 108.800 0.010 0.000 2.175 1188 G HA2 -0.144 3.816 3.960 0.000 0.000 0.182 1188 G HA3 -0.144 3.816 3.960 0.000 0.000 0.182 1188 G C -0.032 174.871 174.900 0.005 0.000 1.003 1188 G CA -0.094 45.013 45.100 0.012 0.000 0.666 1188 G HN 0.444 nan 8.290 nan 0.000 0.506 1189 M N 0.957 120.558 119.600 0.002 0.000 2.283 1189 M HA 0.380 4.860 4.480 0.000 0.000 0.314 1189 M C 1.112 177.391 176.300 -0.035 0.000 1.153 1189 M CA 0.025 55.321 55.300 -0.008 0.000 1.084 1189 M CB 0.660 33.269 32.600 0.016 0.000 1.468 1189 M HN 0.318 nan 8.290 nan 0.000 0.474 1190 N N -0.464 118.184 118.700 -0.086 0.000 2.232 1190 N HA 0.304 5.044 4.740 0.000 0.000 0.240 1190 N C -0.312 175.077 175.510 -0.200 0.000 1.307 1190 N CA -0.229 52.725 53.050 -0.159 0.000 0.859 1190 N CB 1.447 39.778 38.487 -0.261 0.000 1.260 1190 N HN 0.811 nan 8.380 nan 0.000 0.501 1191 G N 0.710 109.484 108.800 -0.044 0.000 2.466 1191 G HA2 0.473 4.433 3.960 0.000 0.000 0.291 1191 G HA3 0.473 4.433 3.960 0.000 0.000 0.291 1191 G C -2.080 172.952 174.900 0.220 0.000 1.460 1191 G CA -0.913 44.233 45.100 0.077 0.000 0.791 1191 G HN 0.212 nan 8.290 nan 0.000 0.505 1192 F N -1.016 118.990 119.950 0.093 0.000 2.613 1192 F HA 0.895 5.422 4.527 0.000 0.000 0.310 1192 F C -1.688 174.181 175.800 0.115 0.000 1.085 1192 F CA -1.595 56.461 58.000 0.093 0.000 0.945 1192 F CB 1.749 40.791 39.000 0.070 0.000 1.298 1192 F HN 0.457 nan 8.300 nan 0.000 0.455 1193 L N 3.028 124.347 121.223 0.161 0.000 2.409 1193 L HA 0.546 4.886 4.340 0.000 0.000 0.272 1193 L C -0.417 176.579 176.870 0.210 0.000 0.980 1193 L CA -0.961 53.918 54.840 0.066 0.000 0.826 1193 L CB 2.502 44.600 42.059 0.066 0.000 1.268 1193 L HN 0.926 nan 8.230 nan 0.000 0.407 1194 S N 1.815 117.638 115.700 0.205 0.000 2.584 1194 S HA 0.470 4.940 4.470 0.000 0.000 0.273 1194 S C -0.372 174.265 174.600 0.061 0.000 1.311 1194 S CA -0.935 57.367 58.200 0.171 0.000 1.034 1194 S CB 1.290 64.598 63.200 0.181 0.000 0.939 1194 S HN 0.469 nan 8.310 nan 0.000 0.513 1195 K N 2.178 122.589 120.400 0.018 0.000 2.174 1195 K HA 0.428 4.748 4.320 0.000 0.000 0.275 1195 K C -2.351 174.228 176.600 -0.035 0.000 1.015 1195 K CA -1.742 54.533 56.287 -0.020 0.000 0.933 1195 K CB 0.251 32.725 32.500 -0.043 0.000 1.025 1195 K HN 0.525 nan 8.250 nan 0.000 0.463 1196 P HA 0.112 nan 4.420 nan 0.000 0.276 1196 P C -0.333 176.952 177.300 -0.025 0.000 1.230 1196 P CA -0.460 62.622 63.100 -0.031 0.000 0.776 1196 P CB 0.423 32.105 31.700 -0.030 0.000 0.888 1197 I N 1.217 121.767 120.570 -0.033 0.000 2.826 1197 I HA 0.015 4.185 4.170 0.000 0.000 0.295 1197 I C 1.297 177.388 176.117 -0.043 0.000 1.213 1197 I CA 0.225 61.500 61.300 -0.043 0.000 1.436 1197 I CB -1.263 36.692 38.000 -0.075 0.000 1.348 1197 I HN 0.467 nan 8.210 nan 0.000 0.570 1198 K N 6.194 126.571 120.400 -0.040 0.000 2.265 1198 K HA 0.303 4.623 4.320 0.000 0.000 0.267 1198 K C 0.977 177.548 176.600 -0.049 0.000 0.994 1198 K CA -0.640 55.625 56.287 -0.037 0.000 0.860 1198 K CB 0.741 33.227 32.500 -0.025 0.000 1.099 1198 K HN 0.681 nan 8.250 nan 0.000 0.448 1199 R N 2.151 122.623 120.500 -0.047 0.000 2.096 1199 R HA -0.113 4.227 4.340 0.000 0.000 0.240 1199 R C -0.794 175.480 176.300 -0.043 0.000 1.139 1199 R CA 2.490 58.560 56.100 -0.051 0.000 0.952 1199 R CB -0.680 29.597 30.300 -0.038 0.000 0.854 1199 R HN 0.612 nan 8.270 nan 0.000 0.436 1200 P HA -0.160 nan 4.420 nan 0.000 0.216 1200 P C 0.427 177.703 177.300 -0.040 0.000 1.150 1200 P CA 1.318 64.401 63.100 -0.028 0.000 0.837 1200 P CB 0.022 31.709 31.700 -0.021 0.000 0.786 1201 K N -0.403 119.968 120.400 -0.048 0.000 2.097 1201 K HA -0.050 4.270 4.320 0.000 0.000 0.205 1201 K C 1.987 178.549 176.600 -0.064 0.000 1.050 1201 K CA 0.719 56.967 56.287 -0.065 0.000 0.938 1201 K CB -1.292 31.166 32.500 -0.071 0.000 0.718 1201 K HN 0.202 nan 8.250 nan 0.000 0.442 1202 L N 1.866 123.050 121.223 -0.065 0.000 2.046 1202 L HA -0.227 4.114 4.340 0.000 0.000 0.208 1202 L C 2.537 179.367 176.870 -0.066 0.000 1.077 1202 L CA 2.444 57.241 54.840 -0.072 0.000 0.747 1202 L CB -0.776 41.204 42.059 -0.132 0.000 0.896 1202 L HN 0.145 nan 8.230 nan 0.000 0.432 1203 K N -0.728 119.636 120.400 -0.060 0.000 2.057 1203 K HA -0.173 4.147 4.320 0.000 0.000 0.207 1203 K C 1.881 178.447 176.600 -0.056 0.000 1.049 1203 K CA 2.065 58.325 56.287 -0.045 0.000 0.931 1203 K CB -1.694 30.808 32.500 0.003 0.000 0.714 1203 K HN 0.500 nan 8.250 nan 0.000 0.440 1204 T N 1.035 115.552 114.554 -0.062 0.000 2.777 1204 T HA -0.027 4.324 4.350 0.000 0.000 0.266 1204 T C 1.915 176.521 174.700 -0.156 0.000 1.040 1204 T CA 1.119 63.163 62.100 -0.093 0.000 1.141 1204 T CB -0.187 68.626 68.868 -0.093 0.000 0.868 1204 T HN 0.319 nan 8.240 nan 0.000 0.444 1205 I N 1.144 121.650 120.570 -0.107 0.000 2.163 1205 I HA -0.138 4.032 4.170 0.000 0.000 0.243 1205 I C 2.358 178.425 176.117 -0.083 0.000 1.085 1205 I CA 1.458 62.724 61.300 -0.057 0.000 1.347 1205 I CB -1.031 37.054 38.000 0.141 0.000 1.044 1205 I HN 0.286 nan 8.210 nan 0.000 0.408 1206 L N -0.098 121.058 121.223 -0.113 0.000 2.017 1206 L HA -0.232 4.108 4.340 0.000 0.000 0.208 1206 L C 2.566 179.312 176.870 -0.207 0.000 1.073 1206 L CA 1.663 56.331 54.840 -0.287 0.000 0.745 1206 L CB -0.943 40.658 42.059 -0.763 0.000 0.894 1206 L HN 0.219 nan 8.230 nan 0.000 0.432 1207 T N -0.823 113.676 114.554 -0.091 0.000 2.746 1207 T HA -0.196 4.154 4.350 0.000 0.000 0.267 1207 T C 1.760 176.427 174.700 -0.055 0.000 1.039 1207 T CA 1.436 63.590 62.100 0.090 0.000 1.142 1207 T CB -0.135 68.772 68.868 0.065 0.000 0.866 1207 T HN 0.380 nan 8.240 nan 0.000 0.444 1208 E N -0.223 119.811 120.200 -0.277 0.000 2.072 1208 E HA -0.001 4.349 4.350 0.000 0.000 0.191 1208 E C 1.343 177.695 176.600 -0.414 0.000 0.985 1208 E CA 1.035 57.120 56.400 -0.526 0.000 0.801 1208 E CB -0.030 28.980 29.700 -1.151 0.000 0.750 1208 E HN 0.586 nan 8.360 nan 0.000 0.452 1209 F N -1.433 118.515 119.950 -0.003 0.000 2.784 1209 F HA 0.228 4.755 4.527 0.000 0.000 0.323 1209 F C 0.762 176.551 175.800 -0.018 0.000 1.085 1209 F CA -0.846 57.143 58.000 -0.019 0.000 1.196 1209 F CB 0.961 39.932 39.000 -0.048 0.000 1.053 1209 F HN -0.048 nan 8.300 nan 0.000 0.578 1210 C N 3.148 122.535 119.300 0.144 0.000 2.227 1210 C HA 0.765 5.225 4.460 0.000 0.000 0.333 1210 C C 0.968 176.043 174.990 0.142 0.000 1.145 1210 C CA -1.018 58.066 59.018 0.111 0.000 1.643 1210 C CB -1.643 26.124 27.740 0.044 0.000 2.185 1210 C HN 0.336 nan 8.230 nan 0.000 0.497 1211 A N 5.004 127.890 122.820 0.110 0.000 2.498 1211 A HA 0.491 4.812 4.320 0.000 0.000 0.239 1211 A C 1.381 179.032 177.584 0.112 0.000 1.068 1211 A CA 0.802 52.895 52.037 0.095 0.000 0.766 1211 A CB -0.083 18.952 19.000 0.058 0.000 1.003 1211 A HN 2.619 nan 8.150 nan 0.000 0.497 1212 A N 0.408 123.286 122.820 0.097 0.000 3.601 1212 A HA -0.228 4.092 4.320 0.000 0.000 0.266 1212 A C 0.425 178.080 177.584 0.117 0.000 1.077 1212 A CA 1.205 53.293 52.037 0.084 0.000 1.228 1212 A CB -2.685 16.358 19.000 0.073 0.000 1.099 1212 A HN 2.228 nan 8.150 nan 0.000 0.916 1213 Y N 1.561 121.881 120.300 0.034 0.000 2.632 1213 Y HA 0.425 4.975 4.550 0.000 0.000 0.329 1213 Y C 0.935 176.848 175.900 0.022 0.000 1.174 1213 Y CA 1.447 59.568 58.100 0.035 0.000 1.469 1213 Y CB -0.265 38.220 38.460 0.043 0.000 1.242 1213 Y HN 1.263 nan 8.280 nan 0.000 0.540 1214 Q N 0.000 119.500 119.800 -0.501 0.000 2.315 1214 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 1214 Q CA 0.000 55.507 55.803 -0.493 0.000 1.022 1214 Q CB 0.000 nan 28.738 nan 0.000 1.108 1214 Q HN 0.000 nan 8.270 nan 0.000 0.481