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 2x4y_1_A DATA FIRST_RESID 1079 DATA SEQUENCE EDSPLDALDL VWAKCRGYPS YPALIIDPKM PREGMFHHGV PIPVPPLEVL DATA SEQUENCE KLGEQMTQEA REHLYLVLFF DNKRTWQWLP RTKLVPLGVN QDLDKEKMLE DATA SEQUENCE GRKSNIRKSV QIAYHRALQH RSKVQGE 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 1079 E HA 0.000 nan 4.350 nan 0.000 0.291 1079 E C 0.000 176.628 176.600 0.046 0.000 1.382 1079 E CA 0.000 56.423 56.400 0.038 0.000 0.976 1079 E CB 0.000 29.721 29.700 0.036 0.000 0.812 1080 D N 0.072 120.500 120.400 0.046 0.000 2.502 1080 D HA 0.089 4.733 4.640 0.007 0.000 0.232 1080 D C 0.024 176.361 176.300 0.061 0.000 1.137 1080 D CA 0.557 54.591 54.000 0.057 0.000 0.827 1080 D CB 0.827 41.657 40.800 0.049 0.000 1.141 1080 D HN 0.131 nan 8.370 nan 0.000 0.517 1081 S N 0.949 116.679 115.700 0.049 0.000 2.568 1081 S HA 0.302 4.776 4.470 0.007 0.000 0.282 1081 S C -2.454 172.186 174.600 0.066 0.000 1.338 1081 S CA -1.045 57.184 58.200 0.049 0.000 1.045 1081 S CB 0.713 63.935 63.200 0.038 0.000 0.873 1081 S HN -0.052 nan 8.310 nan 0.000 0.516 1082 P HA 0.345 nan 4.420 nan 0.000 0.275 1082 P C -0.649 176.717 177.300 0.109 0.000 1.228 1082 P CA -0.439 62.743 63.100 0.137 0.000 0.786 1082 P CB 0.394 32.150 31.700 0.093 0.000 0.927 1083 L N 1.974 123.272 121.223 0.126 0.000 2.358 1083 L HA 0.461 4.805 4.340 0.007 0.000 0.268 1083 L C 0.378 177.315 176.870 0.112 0.000 1.032 1083 L CA -0.724 54.109 54.840 -0.013 0.000 0.805 1083 L CB 0.837 42.698 42.059 -0.329 0.000 1.253 1083 L HN 0.243 nan 8.230 nan 0.000 0.452 1084 D N 0.311 120.744 120.400 0.056 0.000 2.228 1084 D HA 0.444 5.088 4.640 0.007 0.000 0.247 1084 D C -0.198 176.138 176.300 0.060 0.000 0.995 1084 D CA -0.320 53.727 54.000 0.077 0.000 0.903 1084 D CB 1.977 42.805 40.800 0.047 0.000 1.205 1084 D HN 0.575 nan 8.370 nan 0.000 0.459 1085 A N 1.278 124.135 122.820 0.063 0.000 2.561 1085 A HA 0.210 4.534 4.320 0.007 0.000 0.234 1085 A C 1.189 178.759 177.584 -0.023 0.000 1.055 1085 A CA 0.278 52.328 52.037 0.022 0.000 0.756 1085 A CB -0.314 18.687 19.000 0.001 0.000 0.986 1085 A HN 0.803 nan 8.150 nan 0.000 0.505 1086 L N -0.688 120.517 121.223 -0.030 0.000 4.950 1086 L HA -0.188 4.156 4.340 0.007 0.000 0.413 1086 L C -0.331 176.576 176.870 0.061 0.000 1.020 1086 L CA 0.542 55.379 54.840 -0.005 0.000 1.239 1086 L CB -1.992 39.995 42.059 -0.119 0.000 2.004 1086 L HN 0.690 nan 8.230 nan 0.000 0.658 1087 D N 1.027 121.441 120.400 0.024 0.000 2.341 1087 D HA 0.535 5.180 4.640 0.007 0.000 0.245 1087 D C 0.359 176.660 176.300 0.003 0.000 1.106 1087 D CA -0.109 53.906 54.000 0.025 0.000 0.905 1087 D CB 1.078 41.871 40.800 -0.011 0.000 1.202 1087 D HN 0.090 nan 8.370 nan 0.000 0.426 1088 L N 1.422 122.649 121.223 0.008 0.000 2.350 1088 L HA 0.484 4.828 4.340 0.007 0.000 0.275 1088 L C 0.084 176.911 176.870 -0.071 0.000 1.099 1088 L CA -0.673 54.150 54.840 -0.028 0.000 0.808 1088 L CB 1.048 43.061 42.059 -0.075 0.000 1.149 1088 L HN 0.158 nan 8.230 nan 0.000 0.442 1089 V N -1.415 118.437 119.914 -0.103 0.000 3.087 1089 V HA 0.467 4.591 4.120 0.007 0.000 0.306 1089 V C -1.460 174.571 176.094 -0.106 0.000 1.187 1089 V CA -1.134 61.124 62.300 -0.071 0.000 0.999 1089 V CB 1.620 33.418 31.823 -0.043 0.000 1.049 1089 V HN 0.679 nan 8.190 nan 0.000 0.431 1090 W N 1.657 122.999 121.300 0.070 0.000 2.345 1090 W HA 0.740 5.404 4.660 0.007 0.000 0.308 1090 W C 0.403 176.993 176.519 0.118 0.000 1.273 1090 W CA 0.200 57.609 57.345 0.107 0.000 1.243 1090 W CB 1.460 30.966 29.460 0.077 0.000 1.260 1090 W HN 0.969 nan 8.180 nan 0.000 0.509 1091 A N 3.973 127.047 122.820 0.422 0.000 2.330 1091 A HA 0.612 4.936 4.320 0.007 0.000 0.313 1091 A C -1.055 176.785 177.584 0.427 0.000 1.124 1091 A CA -0.965 51.272 52.037 0.333 0.000 0.774 1091 A CB 1.103 20.218 19.000 0.191 0.000 1.198 1091 A HN 0.448 nan 8.150 nan 0.000 0.465 1092 K N 1.941 122.527 120.400 0.311 0.000 2.293 1092 K HA 0.562 4.886 4.320 0.007 0.000 0.267 1092 K C -1.211 175.546 176.600 0.262 0.000 1.010 1092 K CA -0.084 56.368 56.287 0.275 0.000 0.875 1092 K CB 0.574 33.192 32.500 0.197 0.000 1.106 1092 K HN 0.624 nan 8.250 nan 0.000 0.450 1093 C N 3.953 123.421 119.300 0.280 0.000 2.391 1093 C HA 0.512 4.977 4.460 0.007 0.000 0.339 1093 C C -0.174 174.957 174.990 0.235 0.000 1.205 1093 C CA -0.913 58.270 59.018 0.274 0.000 1.937 1093 C CB 0.916 28.831 27.740 0.291 0.000 2.341 1093 C HN 0.974 nan 8.230 nan 0.000 0.516 1094 R N 1.315 121.921 120.500 0.177 0.000 2.570 1094 R HA 0.377 4.722 4.340 0.007 0.000 0.277 1094 R C 1.184 177.492 176.300 0.013 0.000 1.039 1094 R CA 1.424 57.579 56.100 0.092 0.000 1.065 1094 R CB -0.079 30.261 30.300 0.067 0.000 0.964 1094 R HN 1.219 nan 8.270 nan 0.000 0.428 1095 G N 2.252 111.015 108.800 -0.061 0.000 2.184 1095 G HA2 -0.311 3.654 3.960 0.007 0.000 0.264 1095 G HA3 -0.311 3.654 3.960 0.007 0.000 0.264 1095 G C -0.727 173.938 174.900 -0.392 0.000 0.975 1095 G CA 0.641 45.600 45.100 -0.234 0.000 0.642 1095 G HN 0.608 nan 8.290 nan 0.000 0.536 1096 Y N 0.709 121.015 120.300 0.010 0.000 2.570 1096 Y HA 0.637 5.191 4.550 0.006 0.000 0.345 1096 Y C -1.924 174.011 175.900 0.058 0.000 1.014 1096 Y CA -2.279 55.828 58.100 0.012 0.000 1.063 1096 Y CB 2.019 40.448 38.460 -0.051 0.000 1.272 1096 Y HN -0.030 nan 8.280 nan 0.000 0.477 1097 P HA 0.152 nan 4.420 nan 0.000 0.276 1097 P C -0.697 176.764 177.300 0.268 0.000 1.252 1097 P CA -0.452 62.763 63.100 0.192 0.000 0.802 1097 P CB 0.933 32.724 31.700 0.152 0.000 1.035 1098 S N 0.300 116.132 115.700 0.220 0.000 2.558 1098 S HA 0.041 4.516 4.470 0.007 0.000 0.293 1098 S C -0.317 174.619 174.600 0.560 0.000 1.292 1098 S CA 0.618 59.027 58.200 0.349 0.000 1.063 1098 S CB -0.637 62.687 63.200 0.207 0.000 0.831 1098 S HN 0.432 nan 8.310 nan 0.000 0.499 1099 Y N 2.897 123.496 120.300 0.498 0.000 2.457 1099 Y HA 0.406 4.961 4.550 0.009 0.000 0.343 1099 Y C -2.766 173.333 175.900 0.333 0.000 0.994 1099 Y CA -2.335 55.998 58.100 0.388 0.000 1.031 1099 Y CB 1.753 40.284 38.460 0.118 0.000 1.246 1099 Y HN 0.414 nan 8.280 nan 0.000 0.449 1100 P HA 0.395 nan 4.420 nan 0.000 0.268 1100 P C -1.296 176.196 177.300 0.321 0.000 1.205 1100 P CA 0.375 63.387 63.100 -0.147 0.000 0.771 1100 P CB 0.929 32.411 31.700 -0.364 0.000 0.858 1101 A N 2.743 125.650 122.820 0.144 0.000 2.568 1101 A HA 0.744 5.068 4.320 0.007 0.000 0.291 1101 A C -2.000 175.529 177.584 -0.091 0.000 1.159 1101 A CA -0.498 51.504 52.037 -0.058 0.000 0.679 1101 A CB 0.885 19.659 19.000 -0.377 0.000 1.285 1101 A HN 0.464 nan 8.150 nan 0.000 0.428 1102 L N 0.756 121.759 121.223 -0.367 0.000 2.356 1102 L HA 0.656 5.001 4.340 0.007 0.000 0.277 1102 L C -0.841 175.872 176.870 -0.263 0.000 0.996 1102 L CA -0.394 54.282 54.840 -0.273 0.000 0.822 1102 L CB 1.187 42.968 42.059 -0.463 0.000 1.256 1102 L HN 0.603 nan 8.230 nan 0.000 0.413 1103 I N 5.620 126.099 120.570 -0.152 0.000 2.556 1103 I HA 0.188 4.362 4.170 0.007 0.000 0.284 1103 I C -0.269 175.803 176.117 -0.076 0.000 1.114 1103 I CA 0.015 61.251 61.300 -0.107 0.000 1.418 1103 I CB 0.571 38.539 38.000 -0.053 0.000 1.394 1103 I HN 0.385 nan 8.210 nan 0.000 0.552 1104 I N 5.084 125.622 120.570 -0.053 0.000 2.433 1104 I HA 0.185 4.360 4.170 0.007 0.000 0.292 1104 I C -0.156 175.964 176.117 0.005 0.000 1.001 1104 I CA -0.524 60.771 61.300 -0.009 0.000 1.119 1104 I CB 1.673 39.732 38.000 0.097 0.000 1.289 1104 I HN 0.479 nan 8.210 nan 0.000 0.438 1105 D N 8.689 129.095 120.400 0.009 0.000 2.358 1105 D HA 0.172 4.816 4.640 0.007 0.000 0.258 1105 D C -1.621 174.686 176.300 0.010 0.000 1.223 1105 D CA -1.783 52.231 54.000 0.023 0.000 0.886 1105 D CB 1.571 42.378 40.800 0.012 0.000 1.120 1105 D HN 0.183 nan 8.370 nan 0.000 0.482 1106 P HA -0.112 nan 4.420 nan 0.000 0.219 1106 P C 0.569 177.885 177.300 0.026 0.000 1.146 1106 P CA 0.892 64.020 63.100 0.046 0.000 0.808 1106 P CB 0.287 32.108 31.700 0.202 0.000 0.779 1107 K N -0.131 120.286 120.400 0.028 0.000 2.437 1107 K HA 0.154 4.478 4.320 0.007 0.000 0.198 1107 K C 1.098 177.696 176.600 -0.004 0.000 1.024 1107 K CA -0.237 56.057 56.287 0.011 0.000 1.148 1107 K CB -1.062 31.449 32.500 0.017 0.000 0.860 1107 K HN 0.428 nan 8.250 nan 0.000 0.515 1108 M N 0.584 120.178 119.600 -0.011 0.000 2.252 1108 M HA 0.170 4.654 4.480 0.007 0.000 0.329 1108 M C -2.100 174.185 176.300 -0.026 0.000 1.101 1108 M CA -1.191 54.096 55.300 -0.021 0.000 1.117 1108 M CB -0.565 32.019 32.600 -0.026 0.000 1.563 1108 M HN -0.275 nan 8.290 nan 0.000 0.445 1109 P HA 0.007 nan 4.420 nan 0.000 0.263 1109 P C -0.038 177.241 177.300 -0.035 0.000 1.175 1109 P CA -0.047 63.037 63.100 -0.028 0.000 0.761 1109 P CB 0.343 32.026 31.700 -0.027 0.000 0.794 1110 R N 2.934 123.415 120.500 -0.031 0.000 2.237 1110 R HA -0.094 4.251 4.340 0.007 0.000 0.219 1110 R C 1.365 177.644 176.300 -0.035 0.000 1.080 1110 R CA 1.008 57.088 56.100 -0.034 0.000 0.995 1110 R CB -0.452 29.830 30.300 -0.029 0.000 0.875 1110 R HN 0.625 nan 8.270 nan 0.000 0.462 1111 E N 0.454 120.634 120.200 -0.033 0.000 2.489 1111 E HA 0.120 4.474 4.350 0.007 0.000 0.193 1111 E C 0.619 177.182 176.600 -0.063 0.000 1.057 1111 E CA 0.602 56.982 56.400 -0.034 0.000 0.866 1111 E CB -0.005 29.684 29.700 -0.018 0.000 0.916 1111 E HN 0.205 nan 8.360 nan 0.000 0.500 1112 G N 1.354 110.107 108.800 -0.079 0.000 2.631 1112 G HA2 -0.006 3.959 3.960 0.007 0.000 0.504 1112 G HA3 -0.006 3.959 3.960 0.007 0.000 0.504 1112 G C -0.462 174.338 174.900 -0.167 0.000 1.306 1112 G CA -0.216 44.803 45.100 -0.135 0.000 0.897 1112 G HN 0.425 nan 8.290 nan 0.000 0.520 1113 M N -2.353 117.086 119.600 -0.269 0.000 2.605 1113 M HA 0.755 5.240 4.480 0.007 0.000 0.281 1113 M C -1.500 174.587 176.300 -0.355 0.000 1.166 1113 M CA -0.955 54.209 55.300 -0.227 0.000 0.875 1113 M CB 1.546 34.095 32.600 -0.085 0.000 1.732 1113 M HN 0.551 nan 8.290 nan 0.000 0.504 1114 F N 0.864 120.830 119.950 0.027 0.000 2.421 1114 F HA 0.512 5.044 4.527 0.008 0.000 0.337 1114 F C 0.001 175.836 175.800 0.059 0.000 1.105 1114 F CA -0.292 57.735 58.000 0.044 0.000 1.049 1114 F CB 1.077 40.094 39.000 0.029 0.000 1.139 1114 F HN 0.650 nan 8.300 nan 0.000 0.479 1115 H N 3.913 123.059 119.070 0.127 0.000 2.623 1115 H HA 0.251 4.811 4.556 0.007 0.000 0.299 1115 H C -0.005 175.331 175.328 0.013 0.000 1.052 1115 H CA -1.073 54.965 56.048 -0.017 0.000 1.231 1115 H CB -0.427 29.359 29.762 0.040 0.000 1.389 1115 H HN 0.535 nan 8.280 nan 0.000 0.469 1116 H N 3.903 123.042 119.070 0.115 0.000 2.527 1116 H HA -0.207 4.353 4.556 0.007 0.000 0.321 1116 H C 1.455 176.777 175.328 -0.010 0.000 1.092 1116 H CA 1.363 57.402 56.048 -0.016 0.000 1.118 1116 H CB -1.489 28.187 29.762 -0.144 0.000 1.536 1116 H HN 1.061 nan 8.280 nan 0.000 0.407 1117 G N -1.549 107.320 108.800 0.115 0.000 2.205 1117 G HA2 -0.320 3.644 3.960 0.007 0.000 0.261 1117 G HA3 -0.320 3.644 3.960 0.007 0.000 0.261 1117 G C 0.305 175.320 174.900 0.193 0.000 0.980 1117 G CA 0.201 45.313 45.100 0.022 0.000 0.632 1117 G HN 0.508 nan 8.290 nan 0.000 0.533 1118 V N 3.347 123.416 119.914 0.259 0.000 2.364 1118 V HA 0.486 4.610 4.120 0.007 0.000 0.272 1118 V C -1.601 174.688 176.094 0.325 0.000 1.036 1118 V CA -1.541 60.905 62.300 0.243 0.000 0.880 1118 V CB 1.585 33.458 31.823 0.082 0.000 0.991 1118 V HN 0.199 nan 8.190 nan 0.000 0.460 1119 P HA 0.307 nan 4.420 nan 0.000 0.280 1119 P C -0.899 176.407 177.300 0.010 0.000 1.244 1119 P CA -0.251 62.838 63.100 -0.019 0.000 0.784 1119 P CB 0.979 32.639 31.700 -0.067 0.000 0.913 1120 I N 4.911 125.449 120.570 -0.054 0.000 2.354 1120 I HA 0.317 4.491 4.170 0.007 0.000 0.292 1120 I C -2.099 174.004 176.117 -0.024 0.000 0.989 1120 I CA -3.232 58.069 61.300 0.001 0.000 1.188 1120 I CB 0.618 38.624 38.000 0.009 0.000 1.342 1120 I HN 0.133 nan 8.210 nan 0.000 0.457 1121 P HA 0.087 nan 4.420 nan 0.000 0.265 1121 P C -0.352 177.047 177.300 0.165 0.000 1.193 1121 P CA -0.123 63.014 63.100 0.062 0.000 0.765 1121 P CB 0.529 32.247 31.700 0.030 0.000 0.823 1122 V N 6.349 126.332 119.914 0.115 0.000 2.461 1122 V HA 0.212 4.336 4.120 0.007 0.000 0.275 1122 V C -1.854 174.248 176.094 0.014 0.000 1.047 1122 V CA -1.545 60.786 62.300 0.052 0.000 0.955 1122 V CB 0.625 32.441 31.823 -0.011 0.000 0.988 1122 V HN 0.566 nan 8.190 nan 0.000 0.471 1123 P HA 0.268 nan 4.420 nan 0.000 0.271 1123 P C -2.649 174.394 177.300 -0.427 0.000 1.216 1123 P CA -1.424 61.209 63.100 -0.779 0.000 0.771 1123 P CB -0.081 31.141 31.700 -0.796 0.000 0.864 1124 P HA 0.125 nan 4.420 nan 0.000 0.269 1124 P C 1.178 178.362 177.300 -0.194 0.000 1.215 1124 P CA -0.098 62.870 63.100 -0.220 0.000 0.780 1124 P CB 0.496 32.089 31.700 -0.178 0.000 0.898 1125 L N 1.054 122.209 121.223 -0.113 0.000 2.079 1125 L HA -0.224 4.121 4.340 0.007 0.000 0.210 1125 L C 2.312 179.138 176.870 -0.075 0.000 1.081 1125 L CA 1.723 56.513 54.840 -0.083 0.000 0.752 1125 L CB -0.562 41.463 42.059 -0.057 0.000 0.896 1125 L HN 0.549 nan 8.230 nan 0.000 0.433 1126 E N 0.073 120.230 120.200 -0.072 0.000 2.110 1126 E HA -0.197 4.158 4.350 0.007 0.000 0.193 1126 E C 2.200 178.775 176.600 -0.041 0.000 0.988 1126 E CA 1.364 57.733 56.400 -0.050 0.000 0.804 1126 E CB 0.143 29.821 29.700 -0.037 0.000 0.745 1126 E HN 0.273 nan 8.360 nan 0.000 0.458 1127 V N 1.291 121.149 119.914 -0.093 0.000 2.358 1127 V HA -0.257 3.867 4.120 0.007 0.000 0.246 1127 V C 2.429 178.619 176.094 0.160 0.000 1.047 1127 V CA 1.448 63.721 62.300 -0.044 0.000 1.035 1127 V CB -0.418 31.146 31.823 -0.431 0.000 0.658 1127 V HN 0.358 nan 8.190 nan 0.000 0.452 1128 L N -0.032 121.221 121.223 0.051 0.000 2.083 1128 L HA -0.230 4.115 4.340 0.007 0.000 0.209 1128 L C 2.570 179.406 176.870 -0.057 0.000 1.083 1128 L CA 2.043 56.944 54.840 0.102 0.000 0.752 1128 L CB -0.657 41.409 42.059 0.011 0.000 0.899 1128 L HN 0.351 nan 8.230 nan 0.000 0.433 1129 K N 0.692 121.052 120.400 -0.067 0.000 2.057 1129 K HA -0.184 4.140 4.320 0.007 0.000 0.206 1129 K C 2.215 178.720 176.600 -0.159 0.000 1.050 1129 K CA 1.089 57.312 56.287 -0.106 0.000 0.935 1129 K CB -0.056 32.402 32.500 -0.070 0.000 0.715 1129 K HN 0.222 nan 8.250 nan 0.000 0.439 1130 L N 0.595 121.746 121.223 -0.119 0.000 2.083 1130 L HA -0.111 4.234 4.340 0.007 0.000 0.209 1130 L C 2.206 178.801 176.870 -0.460 0.000 1.083 1130 L CA 1.946 56.693 54.840 -0.154 0.000 0.752 1130 L CB -0.818 41.251 42.059 0.016 0.000 0.899 1130 L HN 0.500 nan 8.230 nan 0.000 0.433 1131 G N -0.721 107.561 108.800 -0.865 0.000 2.402 1131 G HA2 -0.304 3.660 3.960 0.007 0.000 0.216 1131 G HA3 -0.304 3.660 3.960 0.007 0.000 0.216 1131 G C 1.415 175.706 174.900 -1.014 0.000 1.162 1131 G CA 0.685 44.617 45.100 -1.947 0.000 0.777 1131 G HN 0.530 nan 8.290 nan 0.000 0.539 1132 E N 0.424 120.254 120.200 -0.617 0.000 2.058 1132 E HA -0.229 4.125 4.350 0.007 0.000 0.194 1132 E C 2.421 178.844 176.600 -0.294 0.000 0.997 1132 E CA 1.382 57.562 56.400 -0.367 0.000 0.801 1132 E CB -0.260 29.298 29.700 -0.237 0.000 0.746 1132 E HN 0.594 nan 8.360 nan 0.000 0.450 1133 Q N -0.086 119.554 119.800 -0.266 0.000 2.050 1133 Q HA -0.166 4.178 4.340 0.007 0.000 0.202 1133 Q C 2.389 178.277 176.000 -0.186 0.000 0.980 1133 Q CA 2.009 57.700 55.803 -0.185 0.000 0.840 1133 Q CB -0.171 28.481 28.738 -0.142 0.000 0.898 1133 Q HN 0.387 nan 8.270 nan 0.000 0.424 1134 M N -0.142 119.309 119.600 -0.248 0.000 2.159 1134 M HA -0.158 4.327 4.480 0.007 0.000 0.263 1134 M C 2.074 178.266 176.300 -0.181 0.000 1.063 1134 M CA 1.300 56.484 55.300 -0.193 0.000 1.110 1134 M CB -0.163 32.311 32.600 -0.210 0.000 1.374 1134 M HN 0.192 nan 8.290 nan 0.000 0.411 1135 T N 0.419 114.819 114.554 -0.257 0.000 2.812 1135 T HA -0.164 4.191 4.350 0.007 0.000 0.264 1135 T C 1.741 176.364 174.700 -0.128 0.000 1.042 1135 T CA 1.506 63.485 62.100 -0.201 0.000 1.140 1135 T CB -0.251 68.460 68.868 -0.262 0.000 0.870 1135 T HN 0.588 nan 8.240 nan 0.000 0.445 1136 Q N 1.548 121.270 119.800 -0.131 0.000 2.167 1136 Q HA -0.137 4.207 4.340 0.007 0.000 0.202 1136 Q C 1.991 177.952 176.000 -0.065 0.000 0.970 1136 Q CA 1.510 57.260 55.803 -0.088 0.000 0.855 1136 Q CB -0.447 28.238 28.738 -0.088 0.000 0.911 1136 Q HN 0.714 nan 8.270 nan 0.000 0.438 1137 E N 0.815 120.974 120.200 -0.069 0.000 2.112 1137 E HA -0.033 4.321 4.350 0.007 0.000 0.190 1137 E C 1.917 178.499 176.600 -0.031 0.000 0.979 1137 E CA 0.814 57.187 56.400 -0.045 0.000 0.814 1137 E CB -0.160 29.516 29.700 -0.041 0.000 0.762 1137 E HN 0.412 nan 8.360 nan 0.000 0.460 1138 A N 1.304 124.103 122.820 -0.034 0.000 2.072 1138 A HA 0.057 4.382 4.320 0.007 0.000 0.216 1138 A C 0.851 178.430 177.584 -0.008 0.000 1.156 1138 A CA 0.383 52.412 52.037 -0.013 0.000 0.701 1138 A CB -0.263 18.733 19.000 -0.008 0.000 0.816 1138 A HN 0.131 nan 8.150 nan 0.000 0.458 1139 R N -0.224 120.264 120.500 -0.021 0.000 3.322 1139 R HA -0.186 4.158 4.340 0.007 0.000 0.253 1139 R C -0.231 176.072 176.300 0.005 0.000 0.987 1139 R CA 1.354 57.447 56.100 -0.013 0.000 0.666 1139 R CB -1.927 28.369 30.300 -0.007 0.000 1.072 1139 R HN 0.927 nan 8.270 nan 0.000 0.447 1140 E N -1.401 118.802 120.200 0.005 0.000 2.372 1140 E HA 0.225 4.580 4.350 0.007 0.000 0.279 1140 E C -1.118 175.499 176.600 0.028 0.000 0.946 1140 E CA -1.153 55.270 56.400 0.038 0.000 0.769 1140 E CB 1.161 30.893 29.700 0.054 0.000 1.230 1140 E HN 0.249 nan 8.360 nan 0.000 0.442 1141 H N 3.847 122.905 119.070 -0.020 0.000 2.803 1141 H HA 0.245 4.806 4.556 0.008 0.000 0.330 1141 H C -1.014 174.294 175.328 -0.034 0.000 1.057 1141 H CA 0.275 56.284 56.048 -0.064 0.000 1.458 1141 H CB 0.582 30.276 29.762 -0.112 0.000 1.470 1141 H HN 0.403 nan 8.280 nan 0.000 0.560 1142 L N 6.232 127.050 121.223 -0.676 0.000 2.346 1142 L HA 0.248 4.593 4.340 0.007 0.000 0.276 1142 L C -0.712 175.962 176.870 -0.326 0.000 1.006 1142 L CA -0.992 53.695 54.840 -0.255 0.000 0.817 1142 L CB 1.358 43.452 42.059 0.057 0.000 1.272 1142 L HN 0.559 nan 8.230 nan 0.000 0.421 1143 Y N 2.255 122.574 120.300 0.031 0.000 2.299 1143 Y HA 0.307 4.861 4.550 0.007 0.000 0.326 1143 Y C 0.126 175.985 175.900 -0.069 0.000 1.164 1143 Y CA -0.432 57.705 58.100 0.062 0.000 1.234 1143 Y CB 1.310 39.816 38.460 0.077 0.000 1.219 1143 Y HN 0.346 nan 8.280 nan 0.000 0.497 1144 L N 5.375 126.491 121.223 -0.180 0.000 2.290 1144 L HA 0.575 4.919 4.340 0.007 0.000 0.284 1144 L C -0.527 176.156 176.870 -0.313 0.000 1.078 1144 L CA -0.492 53.925 54.840 -0.705 0.000 0.815 1144 L CB 0.361 41.831 42.059 -0.983 0.000 1.162 1144 L HN 0.453 nan 8.230 nan 0.000 0.435 1145 V N 3.689 123.390 119.914 -0.355 0.000 2.914 1145 V HA 0.684 4.808 4.120 0.007 0.000 0.314 1145 V C -1.143 174.638 176.094 -0.522 0.000 1.084 1145 V CA -0.990 61.070 62.300 -0.400 0.000 0.963 1145 V CB 1.864 33.395 31.823 -0.488 0.000 1.025 1145 V HN 0.776 nan 8.190 nan 0.000 0.432 1146 L N 3.813 124.624 121.223 -0.686 0.000 2.319 1146 L HA 0.715 5.060 4.340 0.007 0.000 0.281 1146 L C -0.733 175.617 176.870 -0.866 0.000 1.005 1146 L CA -0.224 54.043 54.840 -0.956 0.000 0.828 1146 L CB 0.902 42.260 42.059 -1.168 0.000 1.227 1146 L HN 0.671 nan 8.230 nan 0.000 0.415 1147 F N 4.113 123.749 119.950 -0.523 0.000 2.444 1147 F HA 0.193 4.723 4.527 0.006 0.000 0.331 1147 F C 0.676 176.220 175.800 -0.427 0.000 1.167 1147 F CA 0.404 58.197 58.000 -0.346 0.000 1.262 1147 F CB 0.299 39.133 39.000 -0.276 0.000 1.196 1147 F HN 0.382 nan 8.300 nan 0.000 0.583 1148 F N 0.718 120.779 119.950 0.185 0.000 2.777 1148 F HA 0.097 4.629 4.527 0.008 0.000 0.291 1148 F C 0.678 176.591 175.800 0.189 0.000 1.187 1148 F CA -0.791 57.252 58.000 0.072 0.000 1.406 1148 F CB -1.112 37.877 39.000 -0.019 0.000 0.982 1148 F HN 0.313 nan 8.300 nan 0.000 0.509 1149 D N -1.743 118.839 120.400 0.304 0.000 2.398 1149 D HA -0.012 4.632 4.640 0.007 0.000 0.247 1149 D C 1.055 177.399 176.300 0.074 0.000 1.227 1149 D CA -0.279 53.834 54.000 0.189 0.000 0.980 1149 D CB 0.495 41.208 40.800 -0.146 0.000 1.106 1149 D HN -0.119 nan 8.370 nan 0.000 0.493 1150 N N 0.062 118.793 118.700 0.051 0.000 2.061 1150 N HA -0.163 4.582 4.740 0.007 0.000 0.193 1150 N C 1.287 176.793 175.510 -0.007 0.000 1.030 1150 N CA 1.272 54.340 53.050 0.030 0.000 0.856 1150 N CB -0.191 38.311 38.487 0.025 0.000 1.023 1150 N HN 0.498 nan 8.380 nan 0.000 0.424 1151 K N 0.285 120.662 120.400 -0.039 0.000 2.418 1151 K HA 0.149 4.473 4.320 0.007 0.000 0.195 1151 K C -0.363 176.183 176.600 -0.091 0.000 1.035 1151 K CA -0.124 56.132 56.287 -0.051 0.000 1.003 1151 K CB 0.407 32.875 32.500 -0.053 0.000 0.793 1151 K HN -0.015 nan 8.250 nan 0.000 0.494 1152 R N 1.546 121.968 120.500 -0.130 0.000 2.992 1152 R HA -0.109 4.236 4.340 0.007 0.000 0.263 1152 R C -0.295 175.801 176.300 -0.340 0.000 0.902 1152 R CA 1.005 56.951 56.100 -0.257 0.000 0.667 1152 R CB -2.986 27.134 30.300 -0.299 0.000 1.504 1152 R HN 0.466 nan 8.270 nan 0.000 0.489 1153 T N -2.553 111.866 114.554 -0.225 0.000 2.881 1153 T HA 0.681 5.035 4.350 0.007 0.000 0.278 1153 T C 0.376 174.966 174.700 -0.184 0.000 0.982 1153 T CA -0.726 61.295 62.100 -0.131 0.000 0.989 1153 T CB 1.576 70.435 68.868 -0.014 0.000 1.058 1153 T HN 0.378 nan 8.240 nan 0.000 0.529 1154 W N -0.083 121.209 121.300 -0.012 0.000 2.639 1154 W HA 0.698 5.360 4.660 0.003 0.000 0.347 1154 W C 0.213 176.685 176.519 -0.078 0.000 1.067 1154 W CA -0.660 56.597 57.345 -0.147 0.000 1.218 1154 W CB 1.533 30.884 29.460 -0.183 0.000 1.393 1154 W HN 0.524 nan 8.180 nan 0.000 0.557 1155 Q N 0.476 120.283 119.800 0.012 0.000 2.534 1155 Q HA 0.283 4.627 4.340 0.007 0.000 0.290 1155 Q C -1.926 173.980 176.000 -0.156 0.000 0.991 1155 Q CA -0.980 54.857 55.803 0.057 0.000 0.783 1155 Q CB 2.443 31.312 28.738 0.220 0.000 1.470 1155 Q HN 0.649 nan 8.270 nan 0.000 0.406 1156 W N 2.149 123.496 121.300 0.079 0.000 2.471 1156 W HA 0.698 5.361 4.660 0.005 0.000 0.318 1156 W C -0.516 176.040 176.519 0.062 0.000 1.034 1156 W CA -0.230 57.141 57.345 0.042 0.000 1.224 1156 W CB 1.032 30.492 29.460 -0.000 0.000 1.335 1156 W HN 0.272 nan 8.180 nan 0.000 0.452 1157 L N 5.753 127.146 121.223 0.284 0.000 2.422 1157 L HA 0.557 4.901 4.340 0.007 0.000 0.264 1157 L C -2.111 174.919 176.870 0.268 0.000 0.984 1157 L CA -2.321 52.660 54.840 0.235 0.000 0.819 1157 L CB 2.769 44.940 42.059 0.187 0.000 1.330 1157 L HN 0.074 nan 8.230 nan 0.000 0.410 1158 P HA 0.146 nan 4.420 nan 0.000 0.276 1158 P C 0.025 177.512 177.300 0.312 0.000 1.261 1158 P CA -0.547 62.714 63.100 0.267 0.000 0.800 1158 P CB 1.172 32.979 31.700 0.179 0.000 1.066 1159 R N 1.073 121.805 120.500 0.386 0.000 2.117 1159 R HA -0.151 4.193 4.340 0.007 0.000 0.243 1159 R C 1.923 178.316 176.300 0.155 0.000 1.143 1159 R CA 2.831 59.100 56.100 0.281 0.000 0.968 1159 R CB -1.858 28.629 30.300 0.313 0.000 0.863 1159 R HN 0.622 nan 8.270 nan 0.000 0.444 1160 T N -1.887 112.755 114.554 0.147 0.000 3.098 1160 T HA 0.006 4.361 4.350 0.007 0.000 0.266 1160 T C 1.046 175.810 174.700 0.107 0.000 1.145 1160 T CA 0.781 62.947 62.100 0.109 0.000 1.092 1160 T CB -0.063 68.863 68.868 0.097 0.000 0.908 1160 T HN 0.084 nan 8.240 nan 0.000 0.526 1161 K N 0.583 121.058 120.400 0.126 0.000 2.387 1161 K HA 0.411 4.735 4.320 0.007 0.000 0.203 1161 K C -0.028 176.654 176.600 0.138 0.000 1.030 1161 K CA -0.042 56.325 56.287 0.134 0.000 1.099 1161 K CB 0.651 33.243 32.500 0.153 0.000 0.863 1161 K HN 0.442 nan 8.250 nan 0.000 0.529 1162 L N 0.883 122.168 121.223 0.104 0.000 2.365 1162 L HA 0.539 4.884 4.340 0.007 0.000 0.273 1162 L C -0.554 176.369 176.870 0.087 0.000 1.000 1162 L CA -1.162 53.725 54.840 0.078 0.000 0.819 1162 L CB 2.247 44.282 42.059 -0.041 0.000 1.284 1162 L HN -0.366 nan 8.230 nan 0.000 0.418 1163 V N 2.589 122.593 119.914 0.150 0.000 2.686 1163 V HA 0.367 4.491 4.120 0.007 0.000 0.306 1163 V C -2.364 173.848 176.094 0.196 0.000 1.065 1163 V CA -1.814 60.583 62.300 0.162 0.000 0.894 1163 V CB 2.393 34.330 31.823 0.191 0.000 1.004 1163 V HN 0.569 nan 8.190 nan 0.000 0.424 1164 P HA 0.133 nan 4.420 nan 0.000 0.264 1164 P C -0.727 176.690 177.300 0.195 0.000 1.183 1164 P CA 0.215 63.378 63.100 0.106 0.000 0.763 1164 P CB 0.550 32.294 31.700 0.073 0.000 0.807 1165 L N 2.274 123.540 121.223 0.073 0.000 2.325 1165 L HA 0.642 4.986 4.340 0.007 0.000 0.278 1165 L C 0.947 177.836 176.870 0.033 0.000 1.023 1165 L CA 0.003 54.849 54.840 0.011 0.000 0.811 1165 L CB 0.955 42.739 42.059 -0.458 0.000 1.249 1165 L HN 0.678 nan 8.230 nan 0.000 0.431 1166 G N 2.916 111.803 108.800 0.146 0.000 2.147 1166 G HA2 -0.245 3.720 3.960 0.007 0.000 0.244 1166 G HA3 -0.245 3.720 3.960 0.007 0.000 0.244 1166 G C 0.280 175.230 174.900 0.083 0.000 1.005 1166 G CA 0.566 45.720 45.100 0.090 0.000 0.713 1166 G HN 1.087 nan 8.290 nan 0.000 0.515 1167 V N -4.179 115.803 119.914 0.113 0.000 3.455 1167 V HA 0.474 4.598 4.120 0.007 0.000 0.250 1167 V C 0.627 176.770 176.094 0.083 0.000 1.230 1167 V CA 0.952 63.300 62.300 0.081 0.000 1.105 1167 V CB 0.813 32.676 31.823 0.067 0.000 0.850 1167 V HN 0.451 nan 8.190 nan 0.000 0.461 1168 N N 0.627 119.392 118.700 0.109 0.000 2.504 1168 N HA 0.301 5.045 4.740 0.007 0.000 0.280 1168 N C 0.521 176.088 175.510 0.094 0.000 1.052 1168 N CA -0.283 52.816 53.050 0.082 0.000 0.887 1168 N CB 2.115 40.642 38.487 0.067 0.000 1.323 1168 N HN 0.237 nan 8.380 nan 0.000 0.509 1169 Q N 1.382 121.228 119.800 0.077 0.000 2.124 1169 Q HA -0.094 4.251 4.340 0.007 0.000 0.202 1169 Q C 0.098 176.118 176.000 0.033 0.000 0.977 1169 Q CA 1.331 57.180 55.803 0.076 0.000 0.850 1169 Q CB 0.346 29.121 28.738 0.062 0.000 0.901 1169 Q HN 0.664 nan 8.270 nan 0.000 0.429 1170 D N 0.640 121.049 120.400 0.015 0.000 2.149 1170 D HA -0.116 4.529 4.640 0.007 0.000 0.201 1170 D C 1.996 178.268 176.300 -0.046 0.000 0.972 1170 D CA 0.487 54.477 54.000 -0.017 0.000 0.835 1170 D CB 0.033 40.824 40.800 -0.015 0.000 0.966 1170 D HN 0.194 nan 8.370 nan 0.000 0.476 1171 L N 1.178 122.384 121.223 -0.029 0.000 2.046 1171 L HA -0.183 4.161 4.340 0.007 0.000 0.208 1171 L C 1.635 178.416 176.870 -0.148 0.000 1.077 1171 L CA 1.573 56.367 54.840 -0.076 0.000 0.747 1171 L CB -0.046 42.001 42.059 -0.020 0.000 0.896 1171 L HN -0.193 nan 8.230 nan 0.000 0.432 1172 D N 0.112 120.509 120.400 -0.005 0.000 2.117 1172 D HA -0.193 4.452 4.640 0.007 0.000 0.197 1172 D C 2.177 178.348 176.300 -0.214 0.000 0.987 1172 D CA 1.314 55.338 54.000 0.040 0.000 0.829 1172 D CB -0.034 40.891 40.800 0.208 0.000 0.961 1172 D HN 0.363 nan 8.370 nan 0.000 0.460 1173 K N 0.457 120.758 120.400 -0.164 0.000 2.097 1173 K HA -0.130 4.194 4.320 0.007 0.000 0.205 1173 K C 2.053 178.532 176.600 -0.201 0.000 1.050 1173 K CA 0.829 57.011 56.287 -0.174 0.000 0.938 1173 K CB 0.012 32.452 32.500 -0.099 0.000 0.718 1173 K HN 0.193 nan 8.250 nan 0.000 0.442 1174 E N 1.253 121.329 120.200 -0.207 0.000 2.051 1174 E HA -0.206 4.148 4.350 0.007 0.000 0.192 1174 E C 1.615 178.021 176.600 -0.324 0.000 0.991 1174 E CA 1.179 57.449 56.400 -0.218 0.000 0.799 1174 E CB 0.247 29.835 29.700 -0.186 0.000 0.748 1174 E HN 0.059 nan 8.360 nan 0.000 0.449 1175 K N 0.109 120.183 120.400 -0.543 0.000 2.097 1175 K HA -0.122 4.203 4.320 0.007 0.000 0.206 1175 K C 2.110 178.335 176.600 -0.624 0.000 1.049 1175 K CA 1.173 56.958 56.287 -0.837 0.000 0.933 1175 K CB -0.271 31.049 32.500 -1.966 0.000 0.717 1175 K HN 0.344 nan 8.250 nan 0.000 0.442 1176 M N 0.481 119.807 119.600 -0.458 0.000 2.374 1176 M HA -0.076 4.408 4.480 0.007 0.000 0.264 1176 M C 1.566 177.782 176.300 -0.141 0.000 1.067 1176 M CA 1.052 56.225 55.300 -0.213 0.000 1.103 1176 M CB -0.014 32.477 32.600 -0.181 0.000 1.402 1176 M HN 0.014 nan 8.290 nan 0.000 0.444 1177 L N -0.924 120.204 121.223 -0.158 0.000 2.592 1177 L HA 0.004 4.348 4.340 0.007 0.000 0.227 1177 L C 2.034 178.853 176.870 -0.085 0.000 1.127 1177 L CA 0.103 54.883 54.840 -0.100 0.000 0.884 1177 L CB -0.400 41.603 42.059 -0.094 0.000 1.065 1177 L HN 0.326 nan 8.230 nan 0.000 0.457 1178 E N 1.196 121.333 120.200 -0.106 0.000 2.152 1178 E HA -0.058 4.296 4.350 0.007 0.000 0.192 1178 E C 1.249 177.835 176.600 -0.024 0.000 0.983 1178 E CA 0.366 56.721 56.400 -0.075 0.000 0.818 1178 E CB 0.150 29.791 29.700 -0.099 0.000 0.758 1178 E HN 0.387 nan 8.360 nan 0.000 0.467 1179 G N 0.817 109.617 108.800 -0.000 0.000 2.484 1179 G HA2 -0.088 3.876 3.960 0.007 0.000 0.235 1179 G HA3 -0.088 3.876 3.960 0.007 0.000 0.235 1179 G C 0.628 175.537 174.900 0.016 0.000 1.282 1179 G CA 0.052 45.171 45.100 0.032 0.000 0.857 1179 G HN 0.364 nan 8.290 nan 0.000 0.571 1180 R N 0.777 121.289 120.500 0.020 0.000 2.119 1180 R HA 0.112 4.456 4.340 0.007 0.000 0.222 1180 R C 0.543 176.850 176.300 0.012 0.000 1.088 1180 R CA 0.680 56.786 56.100 0.010 0.000 0.984 1180 R CB 0.024 30.328 30.300 0.006 0.000 0.884 1180 R HN 0.380 nan 8.270 nan 0.000 0.447 1181 K N 0.177 120.590 120.400 0.021 0.000 2.208 1181 K HA 0.224 4.548 4.320 0.007 0.000 0.247 1181 K C 0.272 176.888 176.600 0.026 0.000 0.953 1181 K CA -0.388 55.912 56.287 0.021 0.000 0.837 1181 K CB 1.989 34.503 32.500 0.024 0.000 1.131 1181 K HN -0.125 nan 8.250 nan 0.000 0.431 1182 S N 1.475 117.188 115.700 0.022 0.000 2.370 1182 S HA -0.178 4.296 4.470 0.007 0.000 0.226 1182 S C 1.621 176.241 174.600 0.034 0.000 1.033 1182 S CA 2.149 60.363 58.200 0.023 0.000 1.011 1182 S CB -0.295 62.916 63.200 0.018 0.000 0.852 1182 S HN 0.796 nan 8.310 nan 0.000 0.457 1183 N N 1.916 120.639 118.700 0.038 0.000 2.120 1183 N HA -0.126 4.618 4.740 0.007 0.000 0.188 1183 N C 1.818 177.368 175.510 0.067 0.000 1.024 1183 N CA 1.751 54.830 53.050 0.048 0.000 0.852 1183 N CB -0.922 37.592 38.487 0.045 0.000 1.003 1183 N HN 0.531 nan 8.380 nan 0.000 0.424 1184 I N 0.834 121.448 120.570 0.074 0.000 2.179 1184 I HA -0.202 3.972 4.170 0.007 0.000 0.242 1184 I C 2.809 178.984 176.117 0.097 0.000 1.088 1184 I CA 1.126 62.489 61.300 0.105 0.000 1.357 1184 I CB -0.241 37.822 38.000 0.104 0.000 1.051 1184 I HN 0.084 nan 8.210 nan 0.000 0.409 1185 R N 0.692 121.230 120.500 0.063 0.000 2.081 1185 R HA -0.181 4.163 4.340 0.007 0.000 0.235 1185 R C 2.368 178.694 176.300 0.043 0.000 1.131 1185 R CA 1.252 57.378 56.100 0.042 0.000 0.960 1185 R CB -0.339 29.973 30.300 0.020 0.000 0.856 1185 R HN 0.316 nan 8.270 nan 0.000 0.436 1186 K N 0.323 120.753 120.400 0.049 0.000 2.097 1186 K HA -0.127 4.197 4.320 0.007 0.000 0.206 1186 K C 2.238 178.876 176.600 0.063 0.000 1.049 1186 K CA 1.390 57.709 56.287 0.054 0.000 0.933 1186 K CB -0.072 32.458 32.500 0.051 0.000 0.717 1186 K HN 0.021 nan 8.250 nan 0.000 0.442 1187 S N 0.080 115.829 115.700 0.081 0.000 2.368 1187 S HA -0.110 4.364 4.470 0.007 0.000 0.225 1187 S C 1.911 176.526 174.600 0.025 0.000 1.030 1187 S CA 1.327 59.594 58.200 0.111 0.000 0.999 1187 S CB -0.152 63.165 63.200 0.194 0.000 0.844 1187 S HN 0.165 nan 8.310 nan 0.000 0.459 1188 V N 1.776 121.676 119.914 -0.023 0.000 2.295 1188 V HA -0.200 3.924 4.120 0.007 0.000 0.246 1188 V C 2.669 178.696 176.094 -0.112 0.000 1.049 1188 V CA 2.178 64.353 62.300 -0.209 0.000 1.024 1188 V CB -0.886 30.917 31.823 -0.034 0.000 0.648 1188 V HN 0.554 nan 8.190 nan 0.000 0.447 1189 Q N -0.541 119.252 119.800 -0.011 0.000 2.061 1189 Q HA -0.207 4.137 4.340 0.007 0.000 0.204 1189 Q C 2.256 178.302 176.000 0.077 0.000 0.984 1189 Q CA 2.045 57.864 55.803 0.025 0.000 0.846 1189 Q CB -0.311 28.475 28.738 0.080 0.000 0.902 1189 Q HN 0.576 nan 8.270 nan 0.000 0.421 1190 I N 0.617 121.240 120.570 0.088 0.000 2.208 1190 I HA -0.315 3.859 4.170 0.007 0.000 0.245 1190 I C 2.404 178.542 176.117 0.035 0.000 1.097 1190 I CA 1.076 62.440 61.300 0.107 0.000 1.363 1190 I CB -0.389 37.663 38.000 0.087 0.000 1.051 1190 I HN 0.193 nan 8.210 nan 0.000 0.413 1191 A N -0.126 122.666 122.820 -0.046 0.000 1.933 1191 A HA -0.280 4.044 4.320 0.007 0.000 0.218 1191 A C 2.274 179.726 177.584 -0.221 0.000 1.175 1191 A CA 1.544 53.526 52.037 -0.091 0.000 0.628 1191 A CB -0.966 17.858 19.000 -0.294 0.000 0.814 1191 A HN 0.550 nan 8.150 nan 0.000 0.444 1192 Y N 0.184 120.252 120.300 -0.387 0.000 2.163 1192 Y HA -0.238 4.316 4.550 0.007 0.000 0.288 1192 Y C 2.498 178.104 175.900 -0.490 0.000 1.136 1192 Y CA 2.204 59.995 58.100 -0.515 0.000 1.147 1192 Y CB -0.369 37.806 38.460 -0.474 0.000 0.987 1192 Y HN 0.482 nan 8.280 nan 0.000 0.509 1193 H N 0.149 119.148 119.070 -0.118 0.000 2.423 1193 H HA -0.046 4.514 4.556 0.007 0.000 0.297 1193 H C 2.278 177.441 175.328 -0.275 0.000 1.075 1193 H CA 1.575 57.503 56.048 -0.200 0.000 1.342 1193 H CB -0.102 29.634 29.762 -0.042 0.000 1.395 1193 H HN 0.415 nan 8.280 nan 0.000 0.530 1194 R N 0.453 120.847 120.500 -0.176 0.000 2.081 1194 R HA -0.052 4.292 4.340 0.007 0.000 0.235 1194 R C 2.587 178.491 176.300 -0.659 0.000 1.131 1194 R CA 1.066 57.016 56.100 -0.249 0.000 0.960 1194 R CB -0.205 30.042 30.300 -0.089 0.000 0.856 1194 R HN 0.212 nan 8.270 nan 0.000 0.436 1195 A N 1.325 123.462 122.820 -1.138 0.000 1.883 1195 A HA -0.139 4.185 4.320 0.007 0.000 0.217 1195 A C 2.163 179.303 177.584 -0.741 0.000 1.186 1195 A CA 1.259 52.340 52.037 -1.593 0.000 0.624 1195 A CB -0.569 17.702 19.000 -1.214 0.000 0.822 1195 A HN 0.185 nan 8.150 nan 0.000 0.444 1196 L N -1.121 119.732 121.223 -0.617 0.000 2.156 1196 L HA -0.194 4.150 4.340 0.007 0.000 0.208 1196 L C 2.783 179.514 176.870 -0.232 0.000 1.095 1196 L CA 1.201 55.803 54.840 -0.397 0.000 0.770 1196 L CB -0.599 41.211 42.059 -0.415 0.000 0.914 1196 L HN 0.507 nan 8.230 nan 0.000 0.439 1197 Q N -0.864 118.813 119.800 -0.206 0.000 2.119 1197 Q HA -0.246 4.098 4.340 0.007 0.000 0.201 1197 Q C 2.054 178.011 176.000 -0.072 0.000 0.972 1197 Q CA 1.593 57.330 55.803 -0.111 0.000 0.847 1197 Q CB -0.169 28.526 28.738 -0.072 0.000 0.903 1197 Q HN 0.535 nan 8.270 nan 0.000 0.433 1198 H N 0.723 119.692 119.070 -0.168 0.000 2.321 1198 H HA -0.097 4.463 4.556 0.007 0.000 0.300 1198 H C 2.145 177.440 175.328 -0.054 0.000 1.087 1198 H CA 1.888 57.905 56.048 -0.052 0.000 1.319 1198 H CB 0.130 29.919 29.762 0.045 0.000 1.379 1198 H HN 0.015 nan 8.280 nan 0.000 0.501 1199 R N -0.203 120.276 120.500 -0.036 0.000 2.083 1199 R HA -0.168 4.176 4.340 0.007 0.000 0.237 1199 R C 2.641 178.857 176.300 -0.140 0.000 1.137 1199 R CA 1.570 57.622 56.100 -0.080 0.000 0.951 1199 R CB -0.559 29.700 30.300 -0.068 0.000 0.851 1199 R HN 0.361 nan 8.270 nan 0.000 0.434 1200 S N 0.141 115.765 115.700 -0.126 0.000 2.370 1200 S HA -0.156 4.318 4.470 0.007 0.000 0.226 1200 S C 1.688 176.212 174.600 -0.126 0.000 1.033 1200 S CA 1.527 59.659 58.200 -0.112 0.000 1.011 1200 S CB -0.055 63.090 63.200 -0.090 0.000 0.852 1200 S HN 0.377 nan 8.310 nan 0.000 0.457 1201 K N 0.291 120.604 120.400 -0.145 0.000 2.026 1201 K HA -0.041 4.283 4.320 0.007 0.000 0.208 1201 K C 2.065 178.561 176.600 -0.174 0.000 1.048 1201 K CA 1.566 57.769 56.287 -0.141 0.000 0.929 1201 K CB -0.514 31.907 32.500 -0.132 0.000 0.713 1201 K HN 0.258 nan 8.250 nan 0.000 0.439 1202 V N 1.830 121.585 119.914 -0.266 0.000 2.407 1202 V HA -0.243 3.881 4.120 0.007 0.000 0.248 1202 V C 1.960 177.915 176.094 -0.230 0.000 1.055 1202 V CA 1.709 63.844 62.300 -0.275 0.000 1.049 1202 V CB -0.440 31.152 31.823 -0.385 0.000 0.662 1202 V HN 0.368 nan 8.190 nan 0.000 0.455 1203 Q N -0.522 119.160 119.800 -0.196 0.000 2.444 1203 Q HA 0.203 4.547 4.340 0.007 0.000 0.206 1203 Q C 1.586 177.487 176.000 -0.166 0.000 0.948 1203 Q CA 0.631 56.322 55.803 -0.186 0.000 0.946 1203 Q CB 0.478 29.136 28.738 -0.134 0.000 1.027 1203 Q HN 0.752 nan 8.270 nan 0.000 0.513 1204 G N 1.078 109.792 108.800 -0.143 0.000 2.131 1204 G HA2 -0.224 3.741 3.960 0.007 0.000 0.223 1204 G HA3 -0.224 3.741 3.960 0.007 0.000 0.223 1204 G C -0.087 174.762 174.900 -0.086 0.000 0.990 1204 G CA -0.151 44.882 45.100 -0.111 0.000 0.671 1204 G HN 0.282 nan 8.290 nan 0.000 0.521 1205 E N 0.000 120.150 120.200 -0.084 0.000 2.725 1205 E HA 0.000 4.354 4.350 0.007 0.000 0.291 1205 E CA 0.000 56.360 56.400 -0.066 0.000 0.976 1205 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 1205 E HN 0.000 nan 8.360 nan 0.000 0.440