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_K DATA FIRST_RESID 1080 DATA SEQUENCE DSPLDALDLV WAKCRGYPSY PALIIDPKMP REGMFHHGVP IPVPPLEVLK DATA SEQUENCE LGEQMTQEAR EHLYLVLFFD NKRTWQWLPR TKLVPLGVNQ DLDKEKMLEG DATA SEQUENCE RKSNIRKSVQ IAYHRALQHR SKVQGE 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 1080 D HA 0.000 nan 4.640 nan 0.000 0.175 1080 D C 0.000 176.342 176.300 0.069 0.000 2.045 1080 D CA 0.000 54.037 54.000 0.062 0.000 0.868 1080 D CB 0.000 40.831 40.800 0.052 0.000 0.688 1081 S N 0.898 116.633 115.700 0.058 0.000 2.568 1081 S HA 0.477 4.947 4.470 0.000 0.000 0.282 1081 S C -2.382 172.269 174.600 0.085 0.000 1.338 1081 S CA -0.683 57.553 58.200 0.060 0.000 1.045 1081 S CB 0.454 63.681 63.200 0.045 0.000 0.873 1081 S HN -0.065 nan 8.310 nan 0.000 0.516 1082 P HA 0.288 nan 4.420 nan 0.000 0.269 1082 P C -0.728 176.648 177.300 0.128 0.000 1.209 1082 P CA -0.188 63.010 63.100 0.164 0.000 0.776 1082 P CB 0.333 32.099 31.700 0.109 0.000 0.876 1083 L N 2.173 123.492 121.223 0.160 0.000 2.322 1083 L HA 0.494 4.834 4.340 0.000 0.000 0.269 1083 L C 0.183 177.128 176.870 0.126 0.000 1.012 1083 L CA -0.864 53.989 54.840 0.021 0.000 0.815 1083 L CB 1.372 43.274 42.059 -0.261 0.000 1.295 1083 L HN 0.219 nan 8.230 nan 0.000 0.438 1084 D N 0.525 120.965 120.400 0.067 0.000 2.228 1084 D HA 0.457 5.097 4.640 0.000 0.000 0.247 1084 D C -0.144 176.196 176.300 0.067 0.000 0.995 1084 D CA -0.287 53.764 54.000 0.085 0.000 0.903 1084 D CB 1.994 42.826 40.800 0.053 0.000 1.205 1084 D HN 0.581 nan 8.370 nan 0.000 0.459 1085 A N 1.434 124.297 122.820 0.071 0.000 2.565 1085 A HA 0.204 4.524 4.320 0.000 0.000 0.237 1085 A C 1.149 178.726 177.584 -0.011 0.000 1.053 1085 A CA 0.273 52.328 52.037 0.031 0.000 0.755 1085 A CB -0.347 18.661 19.000 0.013 0.000 0.980 1085 A HN 0.797 nan 8.150 nan 0.000 0.506 1086 L N -0.371 120.837 121.223 -0.024 0.000 4.800 1086 L HA -0.182 4.158 4.340 0.000 0.000 0.412 1086 L C -0.336 176.558 176.870 0.039 0.000 1.063 1086 L CA 0.417 55.253 54.840 -0.007 0.000 1.114 1086 L CB -1.965 40.053 42.059 -0.068 0.000 2.089 1086 L HN 0.705 nan 8.230 nan 0.000 0.686 1087 D N 1.076 121.481 120.400 0.008 0.000 2.372 1087 D HA 0.474 5.114 4.640 0.000 0.000 0.243 1087 D C 0.379 176.668 176.300 -0.018 0.000 1.121 1087 D CA -0.033 53.970 54.000 0.005 0.000 0.898 1087 D CB 0.941 41.727 40.800 -0.022 0.000 1.202 1087 D HN 0.109 nan 8.370 nan 0.000 0.428 1088 L N 1.748 122.961 121.223 -0.016 0.000 2.305 1088 L HA 0.405 4.745 4.340 0.000 0.000 0.281 1088 L C 0.160 176.974 176.870 -0.093 0.000 1.085 1088 L CA -0.619 54.187 54.840 -0.058 0.000 0.813 1088 L CB 0.890 42.886 42.059 -0.105 0.000 1.157 1088 L HN 0.147 nan 8.230 nan 0.000 0.436 1089 V N -0.966 118.877 119.914 -0.118 0.000 3.114 1089 V HA 0.502 4.623 4.120 0.000 0.000 0.308 1089 V C -1.310 174.715 176.094 -0.115 0.000 1.168 1089 V CA -1.117 61.135 62.300 -0.080 0.000 1.015 1089 V CB 1.670 33.461 31.823 -0.054 0.000 1.050 1089 V HN 0.672 nan 8.190 nan 0.000 0.433 1090 W N 1.742 123.080 121.300 0.063 0.000 2.311 1090 W HA 0.729 5.389 4.660 -0.000 0.000 0.310 1090 W C 0.406 176.994 176.519 0.114 0.000 1.274 1090 W CA 0.304 57.712 57.345 0.105 0.000 1.215 1090 W CB 1.373 30.880 29.460 0.078 0.000 1.227 1090 W HN 0.979 nan 8.180 nan 0.000 0.523 1091 A N 3.880 126.948 122.820 0.413 0.000 2.330 1091 A HA 0.630 4.950 4.320 0.000 0.000 0.313 1091 A C -1.142 176.697 177.584 0.425 0.000 1.124 1091 A CA -0.981 51.252 52.037 0.328 0.000 0.774 1091 A CB 1.211 20.323 19.000 0.186 0.000 1.198 1091 A HN 0.448 nan 8.150 nan 0.000 0.465 1092 K N 1.817 122.402 120.400 0.308 0.000 2.293 1092 K HA 0.568 4.888 4.320 0.000 0.000 0.267 1092 K C -0.577 176.178 176.600 0.259 0.000 1.010 1092 K CA -0.287 56.162 56.287 0.271 0.000 0.875 1092 K CB 0.415 33.031 32.500 0.193 0.000 1.106 1092 K HN 0.927 nan 8.250 nan 0.000 0.450 1093 C N 2.141 121.609 119.300 0.279 0.000 2.719 1093 C HA 0.668 5.128 4.460 0.000 0.000 0.327 1093 C C 0.031 175.166 174.990 0.242 0.000 1.238 1093 C CA -1.453 57.724 59.018 0.265 0.000 1.727 1093 C CB 1.087 29.013 27.740 0.310 0.000 2.256 1093 C HN 1.024 nan 8.230 nan 0.000 0.489 1094 R N 0.891 121.504 120.500 0.188 0.000 2.502 1094 R HA 0.404 4.744 4.340 0.000 0.000 0.292 1094 R C 1.345 177.668 176.300 0.039 0.000 0.998 1094 R CA 1.802 57.966 56.100 0.106 0.000 1.056 1094 R CB -0.402 29.946 30.300 0.081 0.000 0.939 1094 R HN 2.161 nan 8.270 nan 0.000 0.411 1095 G N 2.368 111.125 108.800 -0.071 0.000 2.175 1095 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 1095 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 1095 G C -0.826 173.768 174.900 -0.510 0.000 0.982 1095 G CA 0.261 45.171 45.100 -0.316 0.000 0.641 1095 G HN 0.594 nan 8.290 nan 0.000 0.527 1096 Y N 0.396 120.692 120.300 -0.006 0.000 2.581 1096 Y HA 0.632 5.182 4.550 0.000 0.000 0.345 1096 Y C -2.148 173.773 175.900 0.035 0.000 1.036 1096 Y CA -2.073 56.018 58.100 -0.014 0.000 1.042 1096 Y CB 2.074 40.478 38.460 -0.093 0.000 1.289 1096 Y HN -0.004 nan 8.280 nan 0.000 0.471 1097 P HA 0.182 nan 4.420 nan 0.000 0.276 1097 P C -0.525 176.930 177.300 0.258 0.000 1.261 1097 P CA -0.422 62.790 63.100 0.186 0.000 0.800 1097 P CB 0.924 32.715 31.700 0.151 0.000 1.066 1098 S N -0.067 115.766 115.700 0.222 0.000 2.558 1098 S HA 0.083 4.553 4.470 0.000 0.000 0.291 1098 S C -0.415 174.515 174.600 0.551 0.000 1.306 1098 S CA 0.668 59.073 58.200 0.342 0.000 1.056 1098 S CB -0.629 62.692 63.200 0.201 0.000 0.836 1098 S HN 0.441 nan 8.310 nan 0.000 0.504 1099 Y N 2.550 123.147 120.300 0.495 0.000 2.479 1099 Y HA 0.379 4.929 4.550 0.000 0.000 0.338 1099 Y C -2.787 173.302 175.900 0.316 0.000 1.055 1099 Y CA -2.219 56.106 58.100 0.375 0.000 1.023 1099 Y CB 1.715 40.218 38.460 0.071 0.000 1.287 1099 Y HN 0.418 nan 8.280 nan 0.000 0.447 1100 P HA 0.395 nan 4.420 nan 0.000 0.268 1100 P C -1.281 176.206 177.300 0.311 0.000 1.204 1100 P CA 0.386 63.382 63.100 -0.174 0.000 0.768 1100 P CB 0.871 32.320 31.700 -0.418 0.000 0.842 1101 A N 3.043 125.949 122.820 0.143 0.000 2.583 1101 A HA 0.754 5.074 4.320 0.000 0.000 0.289 1101 A C -1.932 175.598 177.584 -0.089 0.000 1.151 1101 A CA -0.543 51.459 52.037 -0.060 0.000 0.695 1101 A CB 0.982 19.747 19.000 -0.391 0.000 1.290 1101 A HN 0.468 nan 8.150 nan 0.000 0.419 1102 L N 0.679 121.692 121.223 -0.349 0.000 2.341 1102 L HA 0.663 5.004 4.340 0.000 0.000 0.278 1102 L C -0.821 175.892 176.870 -0.262 0.000 1.005 1102 L CA -0.421 54.260 54.840 -0.266 0.000 0.818 1102 L CB 1.281 43.072 42.059 -0.447 0.000 1.259 1102 L HN 0.609 nan 8.230 nan 0.000 0.418 1103 I N 5.493 125.968 120.570 -0.158 0.000 2.496 1103 I HA 0.220 4.391 4.170 0.000 0.000 0.285 1103 I C -0.308 175.760 176.117 -0.081 0.000 1.080 1103 I CA -0.054 61.179 61.300 -0.111 0.000 1.404 1103 I CB 0.652 38.619 38.000 -0.055 0.000 1.403 1103 I HN 0.373 nan 8.210 nan 0.000 0.539 1104 I N 5.070 125.601 120.570 -0.065 0.000 2.474 1104 I HA 0.199 4.369 4.170 0.000 0.000 0.294 1104 I C -0.170 175.940 176.117 -0.012 0.000 1.005 1104 I CA -0.538 60.748 61.300 -0.024 0.000 1.113 1104 I CB 1.754 39.796 38.000 0.069 0.000 1.289 1104 I HN 0.479 nan 8.210 nan 0.000 0.436 1105 D N 8.096 128.496 120.400 -0.000 0.000 2.339 1105 D HA 0.180 4.820 4.640 0.000 0.000 0.256 1105 D C -1.750 174.551 176.300 0.002 0.000 1.214 1105 D CA -1.763 52.247 54.000 0.015 0.000 0.877 1105 D CB 1.714 42.520 40.800 0.011 0.000 1.111 1105 D HN 0.170 nan 8.370 nan 0.000 0.478 1106 P HA -0.079 nan 4.420 nan 0.000 0.222 1106 P C 0.417 177.732 177.300 0.025 0.000 1.147 1106 P CA 0.850 63.978 63.100 0.046 0.000 0.790 1106 P CB 0.306 32.139 31.700 0.222 0.000 0.780 1107 K N -0.381 120.034 120.400 0.025 0.000 2.446 1107 K HA 0.198 4.518 4.320 0.000 0.000 0.203 1107 K C 0.946 177.545 176.600 -0.002 0.000 1.027 1107 K CA -0.233 56.060 56.287 0.011 0.000 1.166 1107 K CB -1.048 31.462 32.500 0.017 0.000 0.869 1107 K HN 0.405 nan 8.250 nan 0.000 0.504 1108 M N 0.188 119.782 119.600 -0.010 0.000 2.245 1108 M HA 0.270 4.750 4.480 0.000 0.000 0.330 1108 M C -2.069 174.219 176.300 -0.019 0.000 1.098 1108 M CA -1.527 53.764 55.300 -0.015 0.000 1.172 1108 M CB -0.471 32.116 32.600 -0.021 0.000 1.467 1108 M HN -0.279 nan 8.290 nan 0.000 0.454 1109 P HA -0.016 nan 4.420 nan 0.000 0.260 1109 P C -0.031 177.256 177.300 -0.022 0.000 1.172 1109 P CA 0.032 63.124 63.100 -0.014 0.000 0.760 1109 P CB 0.288 31.984 31.700 -0.007 0.000 0.773 1110 R N 3.428 123.916 120.500 -0.020 0.000 2.193 1110 R HA -0.118 4.222 4.340 0.000 0.000 0.229 1110 R C 1.499 177.786 176.300 -0.021 0.000 1.110 1110 R CA 1.144 57.229 56.100 -0.025 0.000 0.988 1110 R CB -0.522 29.764 30.300 -0.022 0.000 0.871 1110 R HN 0.597 nan 8.270 nan 0.000 0.458 1111 E N 0.598 120.791 120.200 -0.012 0.000 2.409 1111 E HA 0.025 4.375 4.350 0.000 0.000 0.198 1111 E C 0.950 177.537 176.600 -0.022 0.000 1.024 1111 E CA 0.812 57.210 56.400 -0.004 0.000 0.861 1111 E CB -0.272 29.436 29.700 0.013 0.000 0.788 1111 E HN 0.286 nan 8.360 nan 0.000 0.521 1112 G N 1.283 110.056 108.800 -0.044 0.000 2.655 1112 G HA2 0.021 3.981 3.960 0.000 0.000 0.680 1112 G HA3 0.021 3.981 3.960 0.000 0.000 0.680 1112 G C -0.487 174.339 174.900 -0.123 0.000 1.302 1112 G CA -0.200 44.839 45.100 -0.101 0.000 0.872 1112 G HN 0.469 nan 8.290 nan 0.000 0.540 1113 M N -1.906 117.545 119.600 -0.248 0.000 2.643 1113 M HA 0.838 5.318 4.480 0.000 0.000 0.276 1113 M C -1.964 174.110 176.300 -0.376 0.000 1.200 1113 M CA -1.032 54.159 55.300 -0.181 0.000 0.863 1113 M CB 1.909 34.477 32.600 -0.052 0.000 1.711 1113 M HN 0.705 nan 8.290 nan 0.000 0.492 1114 F N 0.841 120.818 119.950 0.045 0.000 2.507 1114 F HA 0.485 5.012 4.527 0.000 0.000 0.325 1114 F C -0.420 175.438 175.800 0.095 0.000 1.116 1114 F CA -0.374 57.665 58.000 0.064 0.000 0.930 1114 F CB 1.632 40.655 39.000 0.038 0.000 1.146 1114 F HN 0.664 nan 8.300 nan 0.000 0.447 1115 H N 4.004 123.167 119.070 0.155 0.000 2.581 1115 H HA 0.196 4.753 4.556 0.000 0.000 0.308 1115 H C -0.178 175.202 175.328 0.088 0.000 1.040 1115 H CA -0.554 55.525 56.048 0.052 0.000 1.231 1115 H CB 0.225 30.038 29.762 0.086 0.000 1.396 1115 H HN 0.716 nan 8.280 nan 0.000 0.467 1116 H N 3.733 122.813 119.070 0.016 0.000 2.594 1116 H HA -0.205 4.351 4.556 0.000 0.000 0.316 1116 H C 1.425 176.738 175.328 -0.025 0.000 1.107 1116 H CA 1.253 57.256 56.048 -0.075 0.000 1.133 1116 H CB -1.442 28.186 29.762 -0.224 0.000 1.459 1116 H HN 1.136 nan 8.280 nan 0.000 0.411 1117 G N -1.326 107.550 108.800 0.127 0.000 2.184 1117 G HA2 -0.317 3.643 3.960 0.000 0.000 0.264 1117 G HA3 -0.317 3.643 3.960 0.000 0.000 0.264 1117 G C 0.393 175.447 174.900 0.258 0.000 0.975 1117 G CA 0.430 45.592 45.100 0.104 0.000 0.642 1117 G HN 0.792 nan 8.290 nan 0.000 0.536 1118 V N 2.086 122.151 119.914 0.251 0.000 2.406 1118 V HA 0.652 4.772 4.120 0.000 0.000 0.272 1118 V C -1.994 174.258 176.094 0.262 0.000 1.043 1118 V CA -2.230 60.206 62.300 0.226 0.000 0.915 1118 V CB 1.304 33.173 31.823 0.076 0.000 0.988 1118 V HN 0.066 nan 8.190 nan 0.000 0.466 1119 P HA 0.192 nan 4.420 nan 0.000 0.266 1119 P C -0.750 176.510 177.300 -0.067 0.000 1.215 1119 P CA 0.158 63.164 63.100 -0.157 0.000 0.763 1119 P CB 0.097 31.749 31.700 -0.080 0.000 0.806 1120 I N 5.754 126.251 120.570 -0.122 0.000 2.321 1120 I HA 0.291 4.461 4.170 0.000 0.000 0.291 1120 I C -2.052 174.026 176.117 -0.065 0.000 0.998 1120 I CA -3.109 58.163 61.300 -0.047 0.000 1.227 1120 I CB 0.751 38.742 38.000 -0.015 0.000 1.368 1120 I HN 0.106 nan 8.210 nan 0.000 0.466 1121 P HA 0.086 nan 4.420 nan 0.000 0.267 1121 P C -0.275 177.123 177.300 0.164 0.000 1.200 1121 P CA -0.102 63.024 63.100 0.044 0.000 0.772 1121 P CB 0.700 32.414 31.700 0.023 0.000 0.855 1122 V N 5.593 125.581 119.914 0.122 0.000 2.439 1122 V HA 0.251 4.371 4.120 0.000 0.000 0.282 1122 V C -1.982 174.105 176.094 -0.012 0.000 1.039 1122 V CA -1.766 60.564 62.300 0.049 0.000 0.913 1122 V CB 0.984 32.798 31.823 -0.014 0.000 0.983 1122 V HN 0.548 nan 8.190 nan 0.000 0.460 1123 P HA 0.197 nan 4.420 nan 0.000 0.267 1123 P C -2.581 174.442 177.300 -0.462 0.000 1.209 1123 P CA -0.915 61.673 63.100 -0.853 0.000 0.763 1123 P CB -0.159 31.124 31.700 -0.695 0.000 0.816 1124 P HA 0.077 nan 4.420 nan 0.000 0.269 1124 P C 0.975 178.161 177.300 -0.190 0.000 1.215 1124 P CA -0.051 62.915 63.100 -0.223 0.000 0.780 1124 P CB 0.469 32.071 31.700 -0.163 0.000 0.898 1125 L N 0.822 121.980 121.223 -0.108 0.000 2.127 1125 L HA -0.197 4.143 4.340 0.000 0.000 0.211 1125 L C 2.300 179.130 176.870 -0.067 0.000 1.089 1125 L CA 1.573 56.366 54.840 -0.078 0.000 0.757 1125 L CB -0.678 41.349 42.059 -0.053 0.000 0.899 1125 L HN 0.535 nan 8.230 nan 0.000 0.434 1126 E N 0.347 120.510 120.200 -0.062 0.000 2.110 1126 E HA -0.179 4.171 4.350 0.000 0.000 0.193 1126 E C 2.236 178.820 176.600 -0.027 0.000 0.988 1126 E CA 1.380 57.757 56.400 -0.039 0.000 0.804 1126 E CB 0.164 29.850 29.700 -0.023 0.000 0.745 1126 E HN 0.326 nan 8.360 nan 0.000 0.458 1127 V N 1.634 121.505 119.914 -0.072 0.000 2.295 1127 V HA -0.273 3.847 4.120 0.000 0.000 0.246 1127 V C 2.561 178.756 176.094 0.169 0.000 1.049 1127 V CA 1.414 63.703 62.300 -0.018 0.000 1.024 1127 V CB -0.489 31.100 31.823 -0.389 0.000 0.648 1127 V HN 0.320 nan 8.190 nan 0.000 0.447 1128 L N -0.052 121.204 121.223 0.056 0.000 2.042 1128 L HA -0.217 4.123 4.340 0.000 0.000 0.210 1128 L C 2.643 179.474 176.870 -0.064 0.000 1.076 1128 L CA 1.933 56.835 54.840 0.104 0.000 0.749 1128 L CB -0.727 41.341 42.059 0.015 0.000 0.893 1128 L HN 0.347 nan 8.230 nan 0.000 0.432 1129 K N 0.759 121.119 120.400 -0.067 0.000 2.057 1129 K HA -0.187 4.133 4.320 0.000 0.000 0.206 1129 K C 2.201 178.707 176.600 -0.157 0.000 1.050 1129 K CA 1.192 57.415 56.287 -0.105 0.000 0.935 1129 K CB -0.062 32.397 32.500 -0.067 0.000 0.715 1129 K HN 0.270 nan 8.250 nan 0.000 0.439 1130 L N 0.694 121.849 121.223 -0.113 0.000 2.042 1130 L HA -0.147 4.193 4.340 0.000 0.000 0.210 1130 L C 2.360 178.974 176.870 -0.427 0.000 1.076 1130 L CA 1.921 56.675 54.840 -0.143 0.000 0.749 1130 L CB -0.937 41.136 42.059 0.023 0.000 0.893 1130 L HN 0.439 nan 8.230 nan 0.000 0.432 1131 G N -0.907 107.382 108.800 -0.851 0.000 2.440 1131 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 1131 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 1131 G C 1.399 175.664 174.900 -1.059 0.000 1.154 1131 G CA 0.864 44.766 45.100 -1.997 0.000 0.767 1131 G HN 0.449 nan 8.290 nan 0.000 0.552 1132 E N 0.069 119.885 120.200 -0.641 0.000 2.038 1132 E HA -0.186 4.164 4.350 0.000 0.000 0.195 1132 E C 2.677 179.103 176.600 -0.289 0.000 1.000 1132 E CA 1.345 57.517 56.400 -0.381 0.000 0.803 1132 E CB -0.078 29.475 29.700 -0.245 0.000 0.750 1132 E HN 0.596 nan 8.360 nan 0.000 0.448 1133 Q N -0.202 119.450 119.800 -0.248 0.000 2.030 1133 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 1133 Q C 2.272 178.171 176.000 -0.170 0.000 0.986 1133 Q CA 1.966 57.667 55.803 -0.169 0.000 0.843 1133 Q CB -0.194 28.468 28.738 -0.127 0.000 0.904 1133 Q HN 0.363 nan 8.270 nan 0.000 0.420 1134 M N -0.071 119.397 119.600 -0.220 0.000 2.149 1134 M HA -0.165 4.316 4.480 0.000 0.000 0.261 1134 M C 2.111 178.315 176.300 -0.160 0.000 1.064 1134 M CA 1.334 56.536 55.300 -0.164 0.000 1.102 1134 M CB -0.319 32.187 32.600 -0.157 0.000 1.369 1134 M HN 0.201 nan 8.290 nan 0.000 0.408 1135 T N 0.688 115.096 114.554 -0.244 0.000 2.737 1135 T HA -0.161 4.189 4.350 0.000 0.000 0.265 1135 T C 1.823 176.451 174.700 -0.119 0.000 1.038 1135 T CA 1.575 63.560 62.100 -0.191 0.000 1.144 1135 T CB -0.289 68.426 68.868 -0.255 0.000 0.866 1135 T HN 0.582 nan 8.240 nan 0.000 0.434 1136 Q N 1.412 121.137 119.800 -0.124 0.000 2.224 1136 Q HA -0.128 4.212 4.340 0.000 0.000 0.203 1136 Q C 2.128 178.092 176.000 -0.060 0.000 0.970 1136 Q CA 1.487 57.241 55.803 -0.082 0.000 0.865 1136 Q CB -0.459 28.230 28.738 -0.082 0.000 0.922 1136 Q HN 0.763 nan 8.270 nan 0.000 0.445 1137 E N 0.966 121.127 120.200 -0.064 0.000 2.158 1137 E HA -0.062 4.288 4.350 0.000 0.000 0.191 1137 E C 1.809 178.393 176.600 -0.026 0.000 0.982 1137 E CA 0.856 57.232 56.400 -0.040 0.000 0.823 1137 E CB -0.100 29.578 29.700 -0.038 0.000 0.766 1137 E HN 0.369 nan 8.360 nan 0.000 0.468 1138 A N 1.007 123.811 122.820 -0.027 0.000 2.072 1138 A HA 0.139 4.459 4.320 0.000 0.000 0.216 1138 A C 1.064 178.646 177.584 -0.003 0.000 1.156 1138 A CA 0.527 52.559 52.037 -0.007 0.000 0.701 1138 A CB -0.177 18.825 19.000 0.002 0.000 0.816 1138 A HN 0.192 nan 8.150 nan 0.000 0.458 1139 R N -0.559 119.932 120.500 -0.014 0.000 3.525 1139 R HA -0.173 4.168 4.340 0.000 0.000 0.276 1139 R C -0.225 176.082 176.300 0.011 0.000 1.116 1139 R CA 1.346 57.443 56.100 -0.005 0.000 0.745 1139 R CB -2.106 28.193 30.300 -0.001 0.000 1.185 1139 R HN 0.920 nan 8.270 nan 0.000 0.454 1140 E N -1.960 118.248 120.200 0.013 0.000 2.383 1140 E HA 0.301 4.651 4.350 0.000 0.000 0.275 1140 E C -1.114 175.513 176.600 0.045 0.000 0.918 1140 E CA -1.179 55.248 56.400 0.045 0.000 0.764 1140 E CB 0.994 30.729 29.700 0.059 0.000 1.252 1140 E HN 0.235 nan 8.360 nan 0.000 0.449 1141 H N 2.495 121.549 119.070 -0.026 0.000 2.929 1141 H HA 0.259 4.816 4.556 0.000 0.000 0.317 1141 H C -0.937 174.360 175.328 -0.051 0.000 1.031 1141 H CA 0.462 56.463 56.048 -0.078 0.000 1.466 1141 H CB 0.362 30.043 29.762 -0.135 0.000 1.482 1141 H HN 0.363 nan 8.280 nan 0.000 0.561 1142 L N 6.117 127.037 121.223 -0.506 0.000 2.346 1142 L HA 0.314 4.654 4.340 0.000 0.000 0.276 1142 L C -0.755 175.981 176.870 -0.222 0.000 1.006 1142 L CA -0.988 53.755 54.840 -0.163 0.000 0.817 1142 L CB 1.250 43.363 42.059 0.090 0.000 1.272 1142 L HN 0.623 nan 8.230 nan 0.000 0.421 1143 Y N 2.223 122.531 120.300 0.013 0.000 2.334 1143 Y HA 0.363 4.913 4.550 0.000 0.000 0.328 1143 Y C 0.053 175.890 175.900 -0.104 0.000 1.130 1143 Y CA -0.515 57.582 58.100 -0.005 0.000 1.163 1143 Y CB 1.640 40.105 38.460 0.009 0.000 1.207 1143 Y HN 0.349 nan 8.280 nan 0.000 0.471 1144 L N 5.395 126.486 121.223 -0.220 0.000 2.281 1144 L HA 0.574 4.914 4.340 0.000 0.000 0.285 1144 L C -0.541 176.125 176.870 -0.339 0.000 1.074 1144 L CA -0.469 53.923 54.840 -0.746 0.000 0.817 1144 L CB 0.306 41.725 42.059 -1.068 0.000 1.168 1144 L HN 0.451 nan 8.230 nan 0.000 0.434 1145 V N 3.823 123.515 119.914 -0.370 0.000 2.815 1145 V HA 0.682 4.802 4.120 0.000 0.000 0.314 1145 V C -1.071 174.700 176.094 -0.539 0.000 1.064 1145 V CA -0.958 61.090 62.300 -0.421 0.000 0.952 1145 V CB 1.858 33.370 31.823 -0.518 0.000 1.020 1145 V HN 0.773 nan 8.190 nan 0.000 0.439 1146 L N 4.110 124.913 121.223 -0.701 0.000 2.316 1146 L HA 0.693 5.033 4.340 0.000 0.000 0.280 1146 L C -0.728 175.608 176.870 -0.890 0.000 1.006 1146 L CA -0.259 53.992 54.840 -0.981 0.000 0.836 1146 L CB 0.862 42.242 42.059 -1.132 0.000 1.221 1146 L HN 0.672 nan 8.230 nan 0.000 0.418 1147 F N 4.179 123.812 119.950 -0.528 0.000 2.496 1147 F HA 0.162 4.690 4.527 0.000 0.000 0.344 1147 F C 0.667 176.227 175.800 -0.399 0.000 1.155 1147 F CA 0.460 58.261 58.000 -0.332 0.000 1.302 1147 F CB 0.259 39.078 39.000 -0.301 0.000 1.159 1147 F HN 0.377 nan 8.300 nan 0.000 0.595 1148 F N 1.272 121.317 119.950 0.158 0.000 2.843 1148 F HA 0.102 4.629 4.527 0.000 0.000 0.290 1148 F C 0.585 176.493 175.800 0.180 0.000 1.221 1148 F CA -0.746 57.290 58.000 0.060 0.000 1.413 1148 F CB -1.129 37.851 39.000 -0.033 0.000 1.019 1148 F HN 0.307 nan 8.300 nan 0.000 0.512 1149 D N -2.058 118.501 120.400 0.265 0.000 2.423 1149 D HA 0.056 4.696 4.640 0.000 0.000 0.255 1149 D C 0.948 177.283 176.300 0.058 0.000 1.174 1149 D CA -0.449 53.650 54.000 0.165 0.000 1.008 1149 D CB 0.524 41.240 40.800 -0.139 0.000 1.101 1149 D HN -0.122 nan 8.370 nan 0.000 0.516 1150 N N 0.201 118.927 118.700 0.043 0.000 2.104 1150 N HA -0.153 4.587 4.740 0.000 0.000 0.190 1150 N C 1.265 176.765 175.510 -0.016 0.000 1.024 1150 N CA 1.228 54.292 53.050 0.022 0.000 0.853 1150 N CB -0.217 38.284 38.487 0.023 0.000 1.008 1150 N HN 0.473 nan 8.380 nan 0.000 0.424 1151 K N 0.179 120.552 120.400 -0.045 0.000 2.432 1151 K HA 0.148 4.468 4.320 0.000 0.000 0.196 1151 K C -0.276 176.264 176.600 -0.101 0.000 1.038 1151 K CA -0.036 56.216 56.287 -0.058 0.000 0.986 1151 K CB 0.339 32.806 32.500 -0.056 0.000 0.782 1151 K HN -0.064 nan 8.250 nan 0.000 0.485 1152 R N 1.335 121.748 120.500 -0.146 0.000 3.084 1152 R HA -0.108 4.232 4.340 0.000 0.000 0.258 1152 R C -0.531 175.544 176.300 -0.374 0.000 0.914 1152 R CA 1.046 56.979 56.100 -0.278 0.000 0.646 1152 R CB -3.184 26.942 30.300 -0.290 0.000 1.330 1152 R HN 0.508 nan 8.270 nan 0.000 0.465 1153 T N -2.747 111.655 114.554 -0.254 0.000 2.881 1153 T HA 0.677 5.027 4.350 0.000 0.000 0.278 1153 T C 0.450 175.009 174.700 -0.235 0.000 0.982 1153 T CA -0.668 61.332 62.100 -0.167 0.000 0.989 1153 T CB 1.583 70.429 68.868 -0.037 0.000 1.058 1153 T HN 0.348 nan 8.240 nan 0.000 0.529 1154 W N -0.284 121.009 121.300 -0.012 0.000 2.719 1154 W HA 0.711 5.371 4.660 0.001 0.000 0.352 1154 W C 0.196 176.665 176.519 -0.082 0.000 1.085 1154 W CA -0.710 56.540 57.345 -0.159 0.000 1.187 1154 W CB 1.455 30.790 29.460 -0.209 0.000 1.417 1154 W HN 0.546 nan 8.180 nan 0.000 0.557 1155 Q N 0.154 119.956 119.800 0.003 0.000 2.534 1155 Q HA 0.262 4.602 4.340 0.000 0.000 0.290 1155 Q C -1.977 173.919 176.000 -0.174 0.000 0.991 1155 Q CA -0.945 54.886 55.803 0.046 0.000 0.783 1155 Q CB 2.505 31.372 28.738 0.214 0.000 1.470 1155 Q HN 0.674 nan 8.270 nan 0.000 0.406 1156 W N 2.306 123.653 121.300 0.080 0.000 2.411 1156 W HA 0.685 5.345 4.660 0.000 0.000 0.317 1156 W C -0.522 176.035 176.519 0.062 0.000 1.030 1156 W CA -0.215 57.156 57.345 0.042 0.000 1.239 1156 W CB 0.992 30.454 29.460 0.004 0.000 1.304 1156 W HN 0.265 nan 8.180 nan 0.000 0.437 1157 L N 5.624 127.015 121.223 0.279 0.000 2.434 1157 L HA 0.569 4.909 4.340 0.000 0.000 0.260 1157 L C -2.252 174.777 176.870 0.265 0.000 0.983 1157 L CA -2.372 52.607 54.840 0.231 0.000 0.820 1157 L CB 2.763 44.932 42.059 0.183 0.000 1.361 1157 L HN 0.054 nan 8.230 nan 0.000 0.410 1158 P HA 0.201 nan 4.420 nan 0.000 0.276 1158 P C 0.022 177.498 177.300 0.293 0.000 1.252 1158 P CA -0.625 62.626 63.100 0.252 0.000 0.802 1158 P CB 1.124 32.925 31.700 0.169 0.000 1.035 1159 R N 1.208 121.926 120.500 0.364 0.000 2.133 1159 R HA -0.160 4.180 4.340 0.000 0.000 0.247 1159 R C 1.800 178.190 176.300 0.150 0.000 1.151 1159 R CA 2.822 59.087 56.100 0.274 0.000 0.971 1159 R CB -1.878 28.602 30.300 0.299 0.000 0.866 1159 R HN 0.624 nan 8.270 nan 0.000 0.447 1160 T N -2.006 112.634 114.554 0.143 0.000 3.051 1160 T HA 0.028 4.378 4.350 0.000 0.000 0.269 1160 T C 1.126 175.888 174.700 0.103 0.000 1.127 1160 T CA 0.711 62.875 62.100 0.106 0.000 1.107 1160 T CB -0.031 68.894 68.868 0.096 0.000 0.898 1160 T HN 0.061 nan 8.240 nan 0.000 0.517 1161 K N 0.696 121.169 120.400 0.121 0.000 2.399 1161 K HA 0.416 4.736 4.320 0.000 0.000 0.204 1161 K C -0.068 176.610 176.600 0.131 0.000 1.023 1161 K CA -0.018 56.346 56.287 0.129 0.000 1.127 1161 K CB 0.472 33.061 32.500 0.148 0.000 0.856 1161 K HN 0.449 nan 8.250 nan 0.000 0.514 1162 L N 0.502 121.783 121.223 0.097 0.000 2.381 1162 L HA 0.544 4.884 4.340 0.000 0.000 0.268 1162 L C -0.631 176.289 176.870 0.083 0.000 0.997 1162 L CA -1.198 53.688 54.840 0.077 0.000 0.818 1162 L CB 2.366 44.400 42.059 -0.041 0.000 1.310 1162 L HN -0.374 nan 8.230 nan 0.000 0.416 1163 V N 1.852 121.852 119.914 0.144 0.000 2.760 1163 V HA 0.401 4.521 4.120 0.000 0.000 0.309 1163 V C -2.409 173.799 176.094 0.189 0.000 1.077 1163 V CA -1.854 60.538 62.300 0.154 0.000 0.910 1163 V CB 2.351 34.281 31.823 0.178 0.000 1.008 1163 V HN 0.555 nan 8.190 nan 0.000 0.424 1164 P HA 0.160 nan 4.420 nan 0.000 0.266 1164 P C -0.745 176.669 177.300 0.189 0.000 1.195 1164 P CA 0.156 63.317 63.100 0.102 0.000 0.768 1164 P CB 0.561 32.302 31.700 0.067 0.000 0.838 1165 L N 2.226 123.493 121.223 0.073 0.000 2.325 1165 L HA 0.635 4.975 4.340 0.000 0.000 0.278 1165 L C 0.981 177.866 176.870 0.024 0.000 1.023 1165 L CA 0.089 54.940 54.840 0.019 0.000 0.811 1165 L CB 0.880 42.678 42.059 -0.436 0.000 1.249 1165 L HN 0.681 nan 8.230 nan 0.000 0.431 1166 G N 3.032 111.917 108.800 0.141 0.000 2.136 1166 G HA2 -0.223 3.737 3.960 0.000 0.000 0.242 1166 G HA3 -0.223 3.737 3.960 0.000 0.000 0.242 1166 G C 0.245 175.193 174.900 0.080 0.000 0.989 1166 G CA 0.331 45.476 45.100 0.074 0.000 0.682 1166 G HN 0.562 nan 8.290 nan 0.000 0.522 1167 V N -0.504 119.478 119.914 0.112 0.000 3.307 1167 V HA 0.309 4.429 4.120 0.000 0.000 0.244 1167 V C 0.850 176.994 176.094 0.084 0.000 1.196 1167 V CA 1.146 63.495 62.300 0.081 0.000 1.132 1167 V CB 0.725 32.592 31.823 0.072 0.000 0.875 1167 V HN 0.494 nan 8.190 nan 0.000 0.468 1168 N N 0.315 119.081 118.700 0.110 0.000 2.504 1168 N HA 0.234 4.974 4.740 0.000 0.000 0.280 1168 N C 0.503 176.068 175.510 0.092 0.000 1.052 1168 N CA -0.159 52.940 53.050 0.082 0.000 0.887 1168 N CB 2.237 40.765 38.487 0.067 0.000 1.323 1168 N HN 0.184 nan 8.380 nan 0.000 0.509 1169 Q N 1.189 121.033 119.800 0.073 0.000 2.119 1169 Q HA -0.060 4.280 4.340 0.000 0.000 0.201 1169 Q C 0.377 176.394 176.000 0.028 0.000 0.972 1169 Q CA 1.321 57.168 55.803 0.072 0.000 0.847 1169 Q CB 0.357 29.131 28.738 0.060 0.000 0.903 1169 Q HN 0.616 nan 8.270 nan 0.000 0.433 1170 D N 0.672 121.077 120.400 0.009 0.000 2.183 1170 D HA -0.113 4.527 4.640 0.000 0.000 0.203 1170 D C 1.927 178.194 176.300 -0.054 0.000 0.969 1170 D CA 0.602 54.587 54.000 -0.024 0.000 0.842 1170 D CB 0.038 40.826 40.800 -0.020 0.000 0.957 1170 D HN 0.189 nan 8.370 nan 0.000 0.484 1171 L N 1.282 122.483 121.223 -0.036 0.000 1.994 1171 L HA -0.198 4.142 4.340 0.000 0.000 0.208 1171 L C 1.722 178.493 176.870 -0.165 0.000 1.071 1171 L CA 1.633 56.422 54.840 -0.086 0.000 0.745 1171 L CB -0.117 41.928 42.059 -0.024 0.000 0.892 1171 L HN -0.184 nan 8.230 nan 0.000 0.431 1172 D N 0.067 120.463 120.400 -0.007 0.000 2.133 1172 D HA -0.222 4.418 4.640 0.000 0.000 0.195 1172 D C 2.186 178.357 176.300 -0.215 0.000 0.997 1172 D CA 1.499 55.533 54.000 0.057 0.000 0.840 1172 D CB -0.073 40.883 40.800 0.261 0.000 0.947 1172 D HN 0.386 nan 8.370 nan 0.000 0.452 1173 K N 0.351 120.648 120.400 -0.172 0.000 2.155 1173 K HA -0.085 4.236 4.320 0.000 0.000 0.203 1173 K C 2.057 178.532 176.600 -0.209 0.000 1.052 1173 K CA 0.606 56.782 56.287 -0.184 0.000 0.948 1173 K CB 0.064 32.499 32.500 -0.108 0.000 0.728 1173 K HN 0.184 nan 8.250 nan 0.000 0.448 1174 E N 1.279 121.348 120.200 -0.218 0.000 2.051 1174 E HA -0.202 4.149 4.350 0.000 0.000 0.192 1174 E C 1.587 177.992 176.600 -0.326 0.000 0.991 1174 E CA 1.117 57.383 56.400 -0.223 0.000 0.799 1174 E CB 0.260 29.845 29.700 -0.192 0.000 0.748 1174 E HN 0.029 nan 8.360 nan 0.000 0.449 1175 K N 0.156 120.225 120.400 -0.553 0.000 2.147 1175 K HA -0.114 4.207 4.320 0.000 0.000 0.205 1175 K C 2.054 178.287 176.600 -0.611 0.000 1.049 1175 K CA 1.062 56.847 56.287 -0.837 0.000 0.936 1175 K CB -0.266 31.035 32.500 -1.997 0.000 0.722 1175 K HN 0.338 nan 8.250 nan 0.000 0.446 1176 M N 0.214 119.550 119.600 -0.440 0.000 2.476 1176 M HA -0.056 4.424 4.480 0.000 0.000 0.262 1176 M C 1.473 177.691 176.300 -0.136 0.000 1.079 1176 M CA 0.964 56.143 55.300 -0.202 0.000 1.104 1176 M CB 0.083 32.569 32.600 -0.190 0.000 1.409 1176 M HN 0.000 nan 8.290 nan 0.000 0.467 1177 L N -1.005 120.125 121.223 -0.156 0.000 2.607 1177 L HA 0.033 4.373 4.340 0.000 0.000 0.228 1177 L C 1.682 178.504 176.870 -0.081 0.000 1.123 1177 L CA -0.009 54.773 54.840 -0.097 0.000 0.890 1177 L CB -0.226 41.778 42.059 -0.092 0.000 1.103 1177 L HN 0.244 nan 8.230 nan 0.000 0.468 1178 E N 0.988 121.127 120.200 -0.101 0.000 2.153 1178 E HA -0.070 4.280 4.350 0.000 0.000 0.194 1178 E C 1.303 177.890 176.600 -0.021 0.000 0.988 1178 E CA 0.529 56.888 56.400 -0.068 0.000 0.811 1178 E CB -0.144 29.507 29.700 -0.081 0.000 0.746 1178 E HN 0.449 nan 8.360 nan 0.000 0.466 1179 G N 1.050 109.850 108.800 -0.001 0.000 2.353 1179 G HA2 -0.103 3.857 3.960 0.000 0.000 0.239 1179 G HA3 -0.103 3.857 3.960 0.000 0.000 0.239 1179 G C 0.637 175.545 174.900 0.014 0.000 1.295 1179 G CA -0.377 44.741 45.100 0.029 0.000 0.884 1179 G HN 0.055 nan 8.290 nan 0.000 0.537 1180 R N 0.615 121.126 120.500 0.017 0.000 2.153 1180 R HA 0.038 4.379 4.340 0.000 0.000 0.218 1180 R C 0.375 176.681 176.300 0.009 0.000 1.072 1180 R CA 0.761 56.865 56.100 0.007 0.000 0.990 1180 R CB 0.083 30.385 30.300 0.003 0.000 0.889 1180 R HN 0.327 nan 8.270 nan 0.000 0.452 1181 K N -0.436 119.976 120.400 0.018 0.000 2.259 1181 K HA 0.132 4.452 4.320 0.000 0.000 0.249 1181 K C 0.743 177.357 176.600 0.023 0.000 0.942 1181 K CA -0.262 56.036 56.287 0.019 0.000 0.816 1181 K CB 1.954 34.467 32.500 0.022 0.000 1.155 1181 K HN -0.200 nan 8.250 nan 0.000 0.428 1182 S N 1.975 117.686 115.700 0.019 0.000 2.374 1182 S HA -0.214 4.256 4.470 0.000 0.000 0.227 1182 S C 1.250 175.869 174.600 0.031 0.000 1.037 1182 S CA 2.257 60.470 58.200 0.021 0.000 1.024 1182 S CB -0.162 63.047 63.200 0.017 0.000 0.861 1182 S HN 0.710 nan 8.310 nan 0.000 0.456 1183 N N 0.979 119.700 118.700 0.035 0.000 2.409 1183 N HA -0.061 4.680 4.740 0.000 0.000 0.179 1183 N C 1.814 177.361 175.510 0.062 0.000 1.032 1183 N CA 0.985 54.061 53.050 0.044 0.000 0.898 1183 N CB -0.440 38.071 38.487 0.040 0.000 0.971 1183 N HN 0.421 nan 8.380 nan 0.000 0.441 1184 I N 1.643 122.253 120.570 0.067 0.000 2.286 1184 I HA -0.094 4.076 4.170 0.000 0.000 0.245 1184 I C 2.467 178.641 176.117 0.095 0.000 1.104 1184 I CA 0.793 62.152 61.300 0.098 0.000 1.397 1184 I CB -0.682 37.377 38.000 0.098 0.000 1.072 1184 I HN 0.157 nan 8.210 nan 0.000 0.417 1185 R N 0.742 121.279 120.500 0.061 0.000 2.096 1185 R HA -0.183 4.157 4.340 0.000 0.000 0.235 1185 R C 2.250 178.574 176.300 0.042 0.000 1.127 1185 R CA 1.139 57.265 56.100 0.042 0.000 0.968 1185 R CB -0.265 30.046 30.300 0.019 0.000 0.861 1185 R HN 0.312 nan 8.270 nan 0.000 0.440 1186 K N 0.494 120.923 120.400 0.049 0.000 2.026 1186 K HA -0.145 4.175 4.320 0.000 0.000 0.208 1186 K C 2.269 178.907 176.600 0.063 0.000 1.048 1186 K CA 1.707 58.026 56.287 0.053 0.000 0.929 1186 K CB -0.148 32.382 32.500 0.051 0.000 0.713 1186 K HN 0.002 nan 8.250 nan 0.000 0.439 1187 S N -0.140 115.609 115.700 0.082 0.000 2.382 1187 S HA -0.108 4.363 4.470 0.000 0.000 0.228 1187 S C 1.871 176.495 174.600 0.040 0.000 1.027 1187 S CA 1.353 59.621 58.200 0.113 0.000 0.991 1187 S CB -0.191 63.117 63.200 0.181 0.000 0.823 1187 S HN 0.216 nan 8.310 nan 0.000 0.469 1188 V N 1.698 121.604 119.914 -0.013 0.000 2.358 1188 V HA -0.174 3.946 4.120 0.000 0.000 0.246 1188 V C 2.617 178.637 176.094 -0.124 0.000 1.047 1188 V CA 2.067 64.241 62.300 -0.210 0.000 1.035 1188 V CB -0.801 31.003 31.823 -0.032 0.000 0.658 1188 V HN 0.567 nan 8.190 nan 0.000 0.452 1189 Q N -0.501 119.282 119.800 -0.029 0.000 2.084 1189 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 1189 Q C 2.258 178.281 176.000 0.038 0.000 0.978 1189 Q CA 1.774 57.570 55.803 -0.013 0.000 0.844 1189 Q CB -0.247 28.532 28.738 0.067 0.000 0.898 1189 Q HN 0.563 nan 8.270 nan 0.000 0.426 1190 I N 0.729 121.343 120.570 0.073 0.000 2.226 1190 I HA -0.286 3.884 4.170 0.000 0.000 0.245 1190 I C 2.418 178.550 176.117 0.025 0.000 1.100 1190 I CA 0.978 62.341 61.300 0.105 0.000 1.374 1190 I CB -0.375 37.678 38.000 0.089 0.000 1.057 1190 I HN 0.180 nan 8.210 nan 0.000 0.413 1191 A N -0.044 122.743 122.820 -0.055 0.000 1.933 1191 A HA -0.290 4.031 4.320 0.000 0.000 0.218 1191 A C 2.271 179.697 177.584 -0.265 0.000 1.175 1191 A CA 1.575 53.547 52.037 -0.109 0.000 0.628 1191 A CB -0.994 17.835 19.000 -0.284 0.000 0.814 1191 A HN 0.547 nan 8.150 nan 0.000 0.444 1192 Y N 0.123 120.164 120.300 -0.431 0.000 2.163 1192 Y HA -0.243 4.307 4.550 0.000 0.000 0.288 1192 Y C 2.545 178.142 175.900 -0.504 0.000 1.136 1192 Y CA 2.250 60.022 58.100 -0.546 0.000 1.147 1192 Y CB -0.303 37.856 38.460 -0.503 0.000 0.987 1192 Y HN 0.483 nan 8.280 nan 0.000 0.509 1193 H N 0.006 119.024 119.070 -0.088 0.000 2.423 1193 H HA -0.034 4.522 4.556 0.001 0.000 0.297 1193 H C 2.288 177.460 175.328 -0.260 0.000 1.075 1193 H CA 1.545 57.496 56.048 -0.162 0.000 1.342 1193 H CB -0.137 29.611 29.762 -0.024 0.000 1.395 1193 H HN 0.403 nan 8.280 nan 0.000 0.530 1194 R N 0.449 120.843 120.500 -0.176 0.000 2.081 1194 R HA -0.040 4.300 4.340 0.000 0.000 0.235 1194 R C 2.555 178.467 176.300 -0.648 0.000 1.131 1194 R CA 1.029 56.978 56.100 -0.250 0.000 0.960 1194 R CB -0.153 30.090 30.300 -0.094 0.000 0.856 1194 R HN 0.214 nan 8.270 nan 0.000 0.436 1195 A N 1.244 123.388 122.820 -1.127 0.000 1.902 1195 A HA -0.117 4.203 4.320 0.000 0.000 0.217 1195 A C 2.144 179.314 177.584 -0.691 0.000 1.181 1195 A CA 1.149 52.306 52.037 -1.467 0.000 0.623 1195 A CB -0.508 17.733 19.000 -1.266 0.000 0.818 1195 A HN 0.174 nan 8.150 nan 0.000 0.443 1196 L N -0.978 119.884 121.223 -0.603 0.000 2.141 1196 L HA -0.211 4.130 4.340 0.000 0.000 0.209 1196 L C 2.805 179.546 176.870 -0.215 0.000 1.094 1196 L CA 1.222 55.831 54.840 -0.386 0.000 0.763 1196 L CB -0.677 41.149 42.059 -0.388 0.000 0.908 1196 L HN 0.511 nan 8.230 nan 0.000 0.437 1197 Q N -0.668 119.021 119.800 -0.184 0.000 2.050 1197 Q HA -0.273 4.067 4.340 0.000 0.000 0.202 1197 Q C 2.102 178.062 176.000 -0.067 0.000 0.980 1197 Q CA 1.944 57.687 55.803 -0.099 0.000 0.840 1197 Q CB -0.280 28.421 28.738 -0.063 0.000 0.898 1197 Q HN 0.528 nan 8.270 nan 0.000 0.424 1198 H N 0.724 119.703 119.070 -0.151 0.000 2.319 1198 H HA -0.149 4.407 4.556 0.000 0.000 0.299 1198 H C 2.183 177.474 175.328 -0.062 0.000 1.092 1198 H CA 2.113 58.130 56.048 -0.051 0.000 1.302 1198 H CB 0.083 29.867 29.762 0.037 0.000 1.373 1198 H HN 0.048 nan 8.280 nan 0.000 0.497 1199 R N -0.082 120.418 120.500 -0.000 0.000 2.096 1199 R HA -0.162 4.178 4.340 0.000 0.000 0.240 1199 R C 2.404 178.632 176.300 -0.120 0.000 1.139 1199 R CA 1.938 58.010 56.100 -0.046 0.000 0.952 1199 R CB -0.359 29.900 30.300 -0.069 0.000 0.854 1199 R HN 0.314 nan 8.270 nan 0.000 0.436 1200 S N 0.460 116.089 115.700 -0.119 0.000 2.370 1200 S HA -0.128 4.342 4.470 0.000 0.000 0.226 1200 S C 1.685 176.197 174.600 -0.147 0.000 1.033 1200 S CA 1.508 59.637 58.200 -0.118 0.000 1.011 1200 S CB -0.119 63.025 63.200 -0.094 0.000 0.852 1200 S HN 0.391 nan 8.310 nan 0.000 0.457 1201 K N 0.834 121.136 120.400 -0.163 0.000 2.097 1201 K HA -0.082 4.238 4.320 0.000 0.000 0.206 1201 K C 2.102 178.563 176.600 -0.232 0.000 1.049 1201 K CA 1.614 57.798 56.287 -0.172 0.000 0.933 1201 K CB -0.394 32.012 32.500 -0.157 0.000 0.717 1201 K HN 0.485 nan 8.250 nan 0.000 0.442 1202 V N -1.854 117.875 119.914 -0.308 0.000 3.235 1202 V HA -0.039 4.081 4.120 0.000 0.000 0.259 1202 V C 1.541 177.363 176.094 -0.452 0.000 1.133 1202 V CA 0.866 62.938 62.300 -0.380 0.000 1.128 1202 V CB -0.229 31.336 31.823 -0.430 0.000 0.757 1202 V HN 0.162 nan 8.190 nan 0.000 0.469 1203 Q N 1.175 120.797 119.800 -0.297 0.000 2.444 1203 Q HA 0.330 4.671 4.340 0.000 0.000 0.206 1203 Q C 1.429 177.276 176.000 -0.256 0.000 0.948 1203 Q CA 0.642 56.288 55.803 -0.261 0.000 0.946 1203 Q CB 0.477 29.124 28.738 -0.152 0.000 1.027 1203 Q HN 0.939 nan 8.270 nan 0.000 0.513 1204 G N 0.737 109.384 108.800 -0.254 0.000 2.181 1204 G HA2 -0.168 3.793 3.960 0.000 0.000 0.152 1204 G HA3 -0.168 3.793 3.960 0.000 0.000 0.152 1204 G C -0.397 174.430 174.900 -0.123 0.000 1.026 1204 G CA -0.086 44.901 45.100 -0.187 0.000 0.699 1204 G HN 0.310 nan 8.290 nan 0.000 0.497 1205 E N 0.000 120.128 120.200 -0.120 0.000 2.725 1205 E HA 0.000 4.350 4.350 0.000 0.000 0.291 1205 E CA 0.000 56.348 56.400 -0.087 0.000 0.976 1205 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 1205 E HN 0.000 nan 8.360 nan 0.000 0.440