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_I DATA FIRST_RESID 1080 DATA SEQUENCE DSPLDALDLV WAKCRGYPSY PALIIDPKMP REGMFHHGVP IPVPPLEVLK DATA SEQUENCE LGEQMTQEAR EHLYLVLFFD NKRTWQWLPR TKLVPLGVNQ DLDKEKMLEG DATA SEQUENCE RKSNIRKSVQ IAYHRALQHR SKVQG 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 0.000 176.333 176.300 0.055 0.000 2.045 1080 D CA 0.000 54.029 54.000 0.049 0.000 0.868 1080 D CB 0.000 40.824 40.800 0.040 0.000 0.688 1081 S N 0.303 116.030 115.700 0.046 0.000 2.558 1081 S HA 0.294 4.763 4.470 -0.002 0.000 0.291 1081 S C -2.363 172.279 174.600 0.070 0.000 1.306 1081 S CA -0.622 57.607 58.200 0.048 0.000 1.056 1081 S CB -0.027 63.195 63.200 0.037 0.000 0.836 1081 S HN 0.161 nan 8.310 nan 0.000 0.504 1082 P HA 0.218 nan 4.420 nan 0.000 0.268 1082 P C -0.752 176.616 177.300 0.113 0.000 1.205 1082 P CA -0.045 63.147 63.100 0.153 0.000 0.771 1082 P CB 0.326 32.090 31.700 0.107 0.000 0.858 1083 L N 2.217 123.512 121.223 0.120 0.000 2.332 1083 L HA 0.490 4.829 4.340 -0.002 0.000 0.269 1083 L C 0.416 177.351 176.870 0.109 0.000 1.016 1083 L CA -0.809 54.027 54.840 -0.006 0.000 0.809 1083 L CB 0.969 42.856 42.059 -0.287 0.000 1.280 1083 L HN 0.234 nan 8.230 nan 0.000 0.447 1084 D N 0.345 120.778 120.400 0.055 0.000 2.228 1084 D HA 0.431 5.070 4.640 -0.002 0.000 0.247 1084 D C -0.225 176.108 176.300 0.055 0.000 0.995 1084 D CA -0.364 53.684 54.000 0.079 0.000 0.903 1084 D CB 2.016 42.846 40.800 0.051 0.000 1.205 1084 D HN 0.583 nan 8.370 nan 0.000 0.459 1085 A N 1.319 124.175 122.820 0.061 0.000 2.565 1085 A HA 0.179 4.498 4.320 -0.002 0.000 0.237 1085 A C 1.267 178.819 177.584 -0.053 0.000 1.053 1085 A CA 0.295 52.337 52.037 0.009 0.000 0.755 1085 A CB -0.329 18.671 19.000 -0.001 0.000 0.980 1085 A HN 0.796 nan 8.150 nan 0.000 0.506 1086 L N -0.491 120.681 121.223 -0.085 0.000 5.044 1086 L HA -0.187 4.152 4.340 -0.002 0.000 0.412 1086 L C -0.256 176.591 176.870 -0.037 0.000 0.971 1086 L CA 0.502 55.275 54.840 -0.112 0.000 1.411 1086 L CB -1.945 39.944 42.059 -0.283 0.000 1.884 1086 L HN 0.706 nan 8.230 nan 0.000 0.631 1087 D N 1.211 121.590 120.400 -0.034 0.000 2.399 1087 D HA 0.460 5.099 4.640 -0.002 0.000 0.241 1087 D C 0.365 176.639 176.300 -0.044 0.000 1.133 1087 D CA 0.052 54.039 54.000 -0.021 0.000 0.890 1087 D CB 0.824 41.601 40.800 -0.039 0.000 1.201 1087 D HN 0.116 nan 8.370 nan 0.000 0.432 1088 L N 1.616 122.820 121.223 -0.031 0.000 2.326 1088 L HA 0.454 4.793 4.340 -0.002 0.000 0.278 1088 L C 0.138 176.950 176.870 -0.097 0.000 1.092 1088 L CA -0.677 54.126 54.840 -0.061 0.000 0.810 1088 L CB 0.992 42.992 42.059 -0.097 0.000 1.153 1088 L HN 0.149 nan 8.230 nan 0.000 0.439 1089 V N -1.310 118.529 119.914 -0.126 0.000 3.049 1089 V HA 0.500 4.619 4.120 -0.002 0.000 0.309 1089 V C -1.399 174.620 176.094 -0.125 0.000 1.148 1089 V CA -1.097 61.149 62.300 -0.090 0.000 0.990 1089 V CB 1.644 33.425 31.823 -0.069 0.000 1.039 1089 V HN 0.672 nan 8.190 nan 0.000 0.430 1090 W N 1.718 123.048 121.300 0.050 0.000 2.322 1090 W HA 0.748 5.407 4.660 -0.002 0.000 0.307 1090 W C 0.385 176.961 176.519 0.095 0.000 1.220 1090 W CA 0.190 57.588 57.345 0.089 0.000 1.210 1090 W CB 1.466 30.966 29.460 0.065 0.000 1.223 1090 W HN 0.971 nan 8.180 nan 0.000 0.511 1091 A N 3.837 126.892 122.820 0.391 0.000 2.330 1091 A HA 0.613 4.932 4.320 -0.002 0.000 0.313 1091 A C -1.075 176.757 177.584 0.414 0.000 1.124 1091 A CA -0.987 51.231 52.037 0.301 0.000 0.774 1091 A CB 1.134 20.210 19.000 0.126 0.000 1.198 1091 A HN 0.433 nan 8.150 nan 0.000 0.465 1092 K N 1.949 122.531 120.400 0.303 0.000 2.281 1092 K HA 0.541 4.860 4.320 -0.002 0.000 0.272 1092 K C -1.156 175.601 176.600 0.263 0.000 1.048 1092 K CA -0.090 56.362 56.287 0.274 0.000 0.898 1092 K CB 0.386 33.001 32.500 0.191 0.000 1.128 1092 K HN 0.642 nan 8.250 nan 0.000 0.460 1093 C N 3.846 123.318 119.300 0.285 0.000 2.366 1093 C HA 0.483 4.942 4.460 -0.002 0.000 0.345 1093 C C 0.088 175.206 174.990 0.213 0.000 1.209 1093 C CA -0.914 58.259 59.018 0.259 0.000 2.050 1093 C CB 0.797 28.700 27.740 0.271 0.000 2.359 1093 C HN 0.917 nan 8.230 nan 0.000 0.527 1094 R N 1.101 121.697 120.500 0.161 0.000 2.537 1094 R HA 0.328 4.667 4.340 -0.002 0.000 0.281 1094 R C 1.344 177.672 176.300 0.047 0.000 0.988 1094 R CA 1.809 57.966 56.100 0.096 0.000 1.077 1094 R CB -0.194 30.150 30.300 0.074 0.000 0.932 1094 R HN 1.191 nan 8.270 nan 0.000 0.409 1095 G N 2.184 110.961 108.800 -0.039 0.000 2.225 1095 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.254 1095 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.254 1095 G C -0.672 173.979 174.900 -0.416 0.000 0.988 1095 G CA 0.272 45.236 45.100 -0.228 0.000 0.625 1095 G HN 0.569 nan 8.290 nan 0.000 0.527 1096 Y N 1.099 121.410 120.300 0.019 0.000 2.570 1096 Y HA 0.638 5.187 4.550 -0.002 0.000 0.345 1096 Y C -2.009 173.934 175.900 0.072 0.000 1.014 1096 Y CA -2.171 55.947 58.100 0.029 0.000 1.063 1096 Y CB 2.068 40.518 38.460 -0.017 0.000 1.272 1096 Y HN -0.006 nan 8.280 nan 0.000 0.477 1097 P HA 0.184 nan 4.420 nan 0.000 0.276 1097 P C -0.749 176.715 177.300 0.273 0.000 1.261 1097 P CA -0.541 62.679 63.100 0.200 0.000 0.800 1097 P CB 0.705 32.494 31.700 0.147 0.000 1.066 1098 S N -0.072 115.759 115.700 0.218 0.000 2.558 1098 S HA 0.081 4.550 4.470 -0.002 0.000 0.288 1098 S C -0.375 174.555 174.600 0.550 0.000 1.318 1098 S CA 0.529 58.940 58.200 0.351 0.000 1.056 1098 S CB -0.543 62.808 63.200 0.252 0.000 0.853 1098 S HN 0.430 nan 8.310 nan 0.000 0.505 1099 Y N 2.447 123.043 120.300 0.493 0.000 2.457 1099 Y HA 0.413 4.962 4.550 -0.002 0.000 0.343 1099 Y C -2.813 173.294 175.900 0.345 0.000 0.994 1099 Y CA -2.351 55.986 58.100 0.396 0.000 1.031 1099 Y CB 1.755 40.304 38.460 0.149 0.000 1.246 1099 Y HN 0.415 nan 8.280 nan 0.000 0.449 1100 P HA 0.403 nan 4.420 nan 0.000 0.271 1100 P C -1.328 176.179 177.300 0.345 0.000 1.216 1100 P CA 0.351 63.391 63.100 -0.099 0.000 0.771 1100 P CB 0.921 32.420 31.700 -0.336 0.000 0.864 1101 A N 2.793 125.703 122.820 0.150 0.000 2.588 1101 A HA 0.746 5.065 4.320 -0.002 0.000 0.290 1101 A C -2.006 175.491 177.584 -0.146 0.000 1.136 1101 A CA -0.501 51.483 52.037 -0.087 0.000 0.681 1101 A CB 0.931 19.675 19.000 -0.426 0.000 1.282 1101 A HN 0.468 nan 8.150 nan 0.000 0.421 1102 L N 0.706 121.669 121.223 -0.432 0.000 2.362 1102 L HA 0.673 5.012 4.340 -0.002 0.000 0.275 1102 L C -0.866 175.821 176.870 -0.305 0.000 0.998 1102 L CA -0.438 54.200 54.840 -0.336 0.000 0.820 1102 L CB 1.289 43.024 42.059 -0.540 0.000 1.270 1102 L HN 0.606 nan 8.230 nan 0.000 0.415 1103 I N 5.559 126.013 120.570 -0.193 0.000 2.496 1103 I HA 0.229 4.398 4.170 -0.002 0.000 0.285 1103 I C -0.332 175.719 176.117 -0.110 0.000 1.080 1103 I CA -0.182 61.036 61.300 -0.135 0.000 1.404 1103 I CB 0.739 38.698 38.000 -0.067 0.000 1.403 1103 I HN 0.377 nan 8.210 nan 0.000 0.539 1104 I N 4.914 125.432 120.570 -0.087 0.000 2.474 1104 I HA 0.188 4.357 4.170 -0.002 0.000 0.294 1104 I C -0.163 175.940 176.117 -0.023 0.000 1.005 1104 I CA -0.563 60.712 61.300 -0.042 0.000 1.113 1104 I CB 1.668 39.702 38.000 0.056 0.000 1.289 1104 I HN 0.485 nan 8.210 nan 0.000 0.436 1105 D N 8.226 128.621 120.400 -0.008 0.000 2.339 1105 D HA 0.214 4.853 4.640 -0.002 0.000 0.256 1105 D C -1.800 174.503 176.300 0.005 0.000 1.214 1105 D CA -1.817 52.191 54.000 0.014 0.000 0.877 1105 D CB 1.570 42.377 40.800 0.013 0.000 1.111 1105 D HN 0.160 nan 8.370 nan 0.000 0.478 1106 P HA -0.076 nan 4.420 nan 0.000 0.225 1106 P C 0.390 177.708 177.300 0.030 0.000 1.148 1106 P CA 0.885 64.014 63.100 0.049 0.000 0.779 1106 P CB 0.274 32.103 31.700 0.216 0.000 0.780 1107 K N -0.408 120.009 120.400 0.028 0.000 2.440 1107 K HA 0.212 4.531 4.320 -0.002 0.000 0.206 1107 K C 0.896 177.500 176.600 0.005 0.000 1.025 1107 K CA -0.196 56.100 56.287 0.016 0.000 1.135 1107 K CB -0.581 31.933 32.500 0.022 0.000 0.856 1107 K HN 0.383 nan 8.250 nan 0.000 0.502 1108 M N 0.571 120.170 119.600 -0.002 0.000 2.252 1108 M HA 0.177 4.656 4.480 -0.002 0.000 0.321 1108 M C -2.134 174.160 176.300 -0.010 0.000 1.070 1108 M CA -1.100 54.196 55.300 -0.006 0.000 1.143 1108 M CB -0.754 31.838 32.600 -0.013 0.000 1.498 1108 M HN -0.278 nan 8.290 nan 0.000 0.445 1109 P HA 0.007 nan 4.420 nan 0.000 0.264 1109 P C -0.045 177.247 177.300 -0.015 0.000 1.183 1109 P CA 0.001 63.097 63.100 -0.006 0.000 0.763 1109 P CB 0.345 32.045 31.700 0.000 0.000 0.807 1110 R N 2.928 123.419 120.500 -0.014 0.000 2.280 1110 R HA -0.089 4.250 4.340 -0.002 0.000 0.207 1110 R C 1.376 177.666 176.300 -0.016 0.000 1.043 1110 R CA 0.911 57.000 56.100 -0.020 0.000 1.006 1110 R CB -0.402 29.887 30.300 -0.019 0.000 0.885 1110 R HN 0.627 nan 8.270 nan 0.000 0.467 1111 E N 0.301 120.494 120.200 -0.011 0.000 2.474 1111 E HA 0.115 4.464 4.350 -0.002 0.000 0.195 1111 E C 0.415 177.003 176.600 -0.021 0.000 1.039 1111 E CA 0.536 56.932 56.400 -0.007 0.000 0.881 1111 E CB 0.125 29.830 29.700 0.007 0.000 0.970 1111 E HN 0.164 nan 8.360 nan 0.000 0.486 1112 G N 1.252 110.030 108.800 -0.036 0.000 2.712 1112 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.683 1112 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.683 1112 G C -0.406 174.444 174.900 -0.083 0.000 1.320 1112 G CA -0.199 44.853 45.100 -0.080 0.000 0.847 1112 G HN 0.420 nan 8.290 nan 0.000 0.553 1113 M N -1.945 117.560 119.600 -0.158 0.000 2.682 1113 M HA 0.830 5.309 4.480 -0.002 0.000 0.272 1113 M C -1.464 174.686 176.300 -0.249 0.000 1.232 1113 M CA -1.007 54.234 55.300 -0.098 0.000 0.849 1113 M CB 1.879 34.474 32.600 -0.009 0.000 1.695 1113 M HN 0.499 nan 8.290 nan 0.000 0.481 1114 F N 0.481 120.454 119.950 0.038 0.000 2.458 1114 F HA 0.504 5.030 4.527 -0.002 0.000 0.336 1114 F C -0.339 175.499 175.800 0.063 0.000 1.114 1114 F CA -0.214 57.813 58.000 0.046 0.000 0.987 1114 F CB 1.312 40.323 39.000 0.019 0.000 1.130 1114 F HN 0.671 nan 8.300 nan 0.000 0.458 1115 H N 3.392 122.533 119.070 0.120 0.000 2.638 1115 H HA 0.291 4.846 4.556 -0.001 0.000 0.303 1115 H C -0.078 175.280 175.328 0.050 0.000 1.034 1115 H CA -0.674 55.375 56.048 0.002 0.000 1.225 1115 H CB -0.140 29.641 29.762 0.032 0.000 1.394 1115 H HN 0.552 nan 8.280 nan 0.000 0.477 1116 H N 4.029 122.982 119.070 -0.195 0.000 2.557 1116 H HA -0.221 4.334 4.556 -0.001 0.000 0.319 1116 H C 1.457 176.750 175.328 -0.057 0.000 1.102 1116 H CA 1.519 57.464 56.048 -0.173 0.000 1.126 1116 H CB -1.380 28.198 29.762 -0.307 0.000 1.498 1116 H HN 1.113 nan 8.280 nan 0.000 0.411 1117 G N -1.764 107.107 108.800 0.118 0.000 2.195 1117 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.246 1117 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.246 1117 G C 0.255 175.330 174.900 0.292 0.000 0.984 1117 G CA 0.123 45.292 45.100 0.115 0.000 0.633 1117 G HN 0.478 nan 8.290 nan 0.000 0.525 1118 V N 3.604 123.681 119.914 0.272 0.000 2.383 1118 V HA 0.488 4.607 4.120 -0.002 0.000 0.275 1118 V C -1.613 174.606 176.094 0.209 0.000 1.036 1118 V CA -1.576 60.861 62.300 0.228 0.000 0.889 1118 V CB 1.683 33.567 31.823 0.103 0.000 0.985 1118 V HN 0.213 nan 8.190 nan 0.000 0.459 1119 P HA 0.229 nan 4.420 nan 0.000 0.276 1119 P C -0.888 176.343 177.300 -0.115 0.000 1.243 1119 P CA -0.130 62.785 63.100 -0.308 0.000 0.768 1119 P CB 0.900 32.427 31.700 -0.289 0.000 0.856 1120 I N 5.868 126.359 120.570 -0.131 0.000 2.331 1120 I HA 0.303 4.472 4.170 -0.002 0.000 0.292 1120 I C -1.996 174.088 176.117 -0.055 0.000 0.998 1120 I CA -3.256 58.013 61.300 -0.051 0.000 1.267 1120 I CB 0.340 38.324 38.000 -0.027 0.000 1.386 1120 I HN 0.122 nan 8.210 nan 0.000 0.476 1121 P HA 0.094 nan 4.420 nan 0.000 0.266 1121 P C -0.373 177.019 177.300 0.154 0.000 1.195 1121 P CA -0.102 63.028 63.100 0.049 0.000 0.768 1121 P CB 0.582 32.294 31.700 0.020 0.000 0.838 1122 V N 6.266 126.248 119.914 0.113 0.000 2.432 1122 V HA 0.235 4.354 4.120 -0.002 0.000 0.275 1122 V C -1.915 174.185 176.094 0.011 0.000 1.043 1122 V CA -1.698 60.634 62.300 0.053 0.000 0.925 1122 V CB 0.825 32.643 31.823 -0.008 0.000 0.985 1122 V HN 0.555 nan 8.190 nan 0.000 0.466 1123 P HA 0.220 nan 4.420 nan 0.000 0.267 1123 P C -2.585 174.445 177.300 -0.450 0.000 1.205 1123 P CA -1.048 61.592 63.100 -0.766 0.000 0.765 1123 P CB -0.146 31.133 31.700 -0.703 0.000 0.828 1124 P HA 0.093 nan 4.420 nan 0.000 0.269 1124 P C 1.098 178.277 177.300 -0.202 0.000 1.215 1124 P CA -0.025 62.928 63.100 -0.245 0.000 0.780 1124 P CB 0.452 32.024 31.700 -0.213 0.000 0.898 1125 L N 0.982 122.136 121.223 -0.115 0.000 2.083 1125 L HA -0.191 4.148 4.340 -0.002 0.000 0.209 1125 L C 2.256 179.082 176.870 -0.074 0.000 1.083 1125 L CA 1.651 56.441 54.840 -0.083 0.000 0.752 1125 L CB -0.590 41.436 42.059 -0.056 0.000 0.899 1125 L HN 0.535 nan 8.230 nan 0.000 0.433 1126 E N 0.109 120.267 120.200 -0.070 0.000 2.153 1126 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 1126 E C 2.170 178.748 176.600 -0.036 0.000 0.988 1126 E CA 1.012 57.385 56.400 -0.046 0.000 0.811 1126 E CB 0.200 29.882 29.700 -0.031 0.000 0.746 1126 E HN 0.264 nan 8.360 nan 0.000 0.466 1127 V N 1.134 120.996 119.914 -0.086 0.000 2.358 1127 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 1127 V C 2.370 178.574 176.094 0.183 0.000 1.047 1127 V CA 1.335 63.618 62.300 -0.027 0.000 1.035 1127 V CB -0.376 31.205 31.823 -0.404 0.000 0.658 1127 V HN 0.366 nan 8.190 nan 0.000 0.452 1128 L N 0.062 121.323 121.223 0.062 0.000 2.131 1128 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 1128 L C 2.565 179.395 176.870 -0.067 0.000 1.092 1128 L CA 1.900 56.805 54.840 0.108 0.000 0.759 1128 L CB -0.619 41.450 42.059 0.017 0.000 0.903 1128 L HN 0.363 nan 8.230 nan 0.000 0.435 1129 K N 0.705 121.062 120.400 -0.072 0.000 2.062 1129 K HA -0.148 4.171 4.320 -0.002 0.000 0.205 1129 K C 2.228 178.728 176.600 -0.168 0.000 1.051 1129 K CA 0.832 57.052 56.287 -0.113 0.000 0.941 1129 K CB 0.015 32.471 32.500 -0.073 0.000 0.719 1129 K HN 0.217 nan 8.250 nan 0.000 0.440 1130 L N 0.984 122.132 121.223 -0.124 0.000 2.043 1130 L HA -0.167 4.172 4.340 -0.002 0.000 0.212 1130 L C 2.290 178.888 176.870 -0.453 0.000 1.075 1130 L CA 2.092 56.840 54.840 -0.153 0.000 0.752 1130 L CB -0.977 41.097 42.059 0.026 0.000 0.891 1130 L HN 0.503 nan 8.230 nan 0.000 0.432 1131 G N -0.822 107.470 108.800 -0.846 0.000 2.446 1131 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.217 1131 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.217 1131 G C 1.336 175.614 174.900 -1.037 0.000 1.168 1131 G CA 0.781 44.690 45.100 -1.986 0.000 0.771 1131 G HN 0.453 nan 8.290 nan 0.000 0.551 1132 E N 0.131 119.958 120.200 -0.622 0.000 2.058 1132 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 1132 E C 2.724 179.150 176.600 -0.290 0.000 0.997 1132 E CA 1.254 57.430 56.400 -0.373 0.000 0.801 1132 E CB -0.140 29.415 29.700 -0.242 0.000 0.746 1132 E HN 0.544 nan 8.360 nan 0.000 0.450 1133 Q N 0.041 119.688 119.800 -0.255 0.000 2.030 1133 Q HA -0.194 4.145 4.340 -0.002 0.000 0.204 1133 Q C 2.236 178.128 176.000 -0.180 0.000 0.986 1133 Q CA 1.672 57.368 55.803 -0.179 0.000 0.843 1133 Q CB -0.162 28.494 28.738 -0.138 0.000 0.904 1133 Q HN 0.337 nan 8.270 nan 0.000 0.420 1134 M N -0.298 119.158 119.600 -0.240 0.000 2.159 1134 M HA -0.146 4.333 4.480 -0.002 0.000 0.263 1134 M C 2.130 178.330 176.300 -0.166 0.000 1.063 1134 M CA 1.265 56.459 55.300 -0.176 0.000 1.110 1134 M CB -0.160 32.330 32.600 -0.184 0.000 1.374 1134 M HN 0.206 nan 8.290 nan 0.000 0.411 1135 T N 0.024 114.429 114.554 -0.249 0.000 2.737 1135 T HA -0.162 4.187 4.350 -0.002 0.000 0.265 1135 T C 1.770 176.397 174.700 -0.122 0.000 1.038 1135 T CA 1.250 63.234 62.100 -0.194 0.000 1.144 1135 T CB -0.172 68.540 68.868 -0.260 0.000 0.866 1135 T HN 0.451 nan 8.240 nan 0.000 0.434 1136 Q N 0.514 120.237 119.800 -0.127 0.000 2.172 1136 Q HA -0.093 4.246 4.340 -0.002 0.000 0.200 1136 Q C 2.420 178.382 176.000 -0.063 0.000 0.964 1136 Q CA 1.187 56.938 55.803 -0.086 0.000 0.855 1136 Q CB -0.045 28.640 28.738 -0.089 0.000 0.918 1136 Q HN 0.740 nan 8.270 nan 0.000 0.444 1137 E N -0.129 120.032 120.200 -0.066 0.000 2.216 1137 E HA -0.055 4.294 4.350 -0.002 0.000 0.192 1137 E C 1.608 178.191 176.600 -0.028 0.000 0.988 1137 E CA 0.877 57.252 56.400 -0.042 0.000 0.834 1137 E CB -0.012 29.665 29.700 -0.039 0.000 0.772 1137 E HN 0.239 nan 8.360 nan 0.000 0.479 1138 A N 1.326 124.127 122.820 -0.031 0.000 2.081 1138 A HA 0.116 4.435 4.320 -0.002 0.000 0.214 1138 A C 1.038 178.619 177.584 -0.005 0.000 1.158 1138 A CA 0.352 52.383 52.037 -0.010 0.000 0.724 1138 A CB -0.286 18.714 19.000 0.000 0.000 0.826 1138 A HN 0.201 nan 8.150 nan 0.000 0.463 1139 R N -0.018 120.472 120.500 -0.018 0.000 3.225 1139 R HA -0.169 4.170 4.340 -0.002 0.000 0.245 1139 R C -0.715 175.591 176.300 0.010 0.000 0.928 1139 R CA 1.212 57.306 56.100 -0.009 0.000 0.632 1139 R CB -1.618 28.678 30.300 -0.006 0.000 1.038 1139 R HN 0.724 nan 8.270 nan 0.000 0.461 1140 E N -0.718 119.490 120.200 0.012 0.000 2.314 1140 E HA 0.126 4.475 4.350 -0.002 0.000 0.272 1140 E C -1.180 175.447 176.600 0.044 0.000 0.884 1140 E CA -1.108 55.319 56.400 0.045 0.000 0.753 1140 E CB 1.455 31.188 29.700 0.055 0.000 1.213 1140 E HN 0.264 nan 8.360 nan 0.000 0.432 1141 H N 3.021 122.077 119.070 -0.023 0.000 2.848 1141 H HA 0.255 4.810 4.556 -0.002 0.000 0.317 1141 H C -0.944 174.346 175.328 -0.062 0.000 1.046 1141 H CA 0.328 56.331 56.048 -0.076 0.000 1.470 1141 H CB 0.254 29.943 29.762 -0.121 0.000 1.483 1141 H HN 0.214 nan 8.280 nan 0.000 0.548 1142 L N 5.805 126.716 121.223 -0.520 0.000 2.334 1142 L HA 0.315 4.654 4.340 -0.002 0.000 0.276 1142 L C -0.754 175.941 176.870 -0.291 0.000 1.014 1142 L CA -1.027 53.701 54.840 -0.186 0.000 0.815 1142 L CB 1.217 43.326 42.059 0.084 0.000 1.268 1142 L HN 0.637 nan 8.230 nan 0.000 0.428 1143 Y N 2.049 122.369 120.300 0.033 0.000 2.310 1143 Y HA 0.359 4.908 4.550 -0.002 0.000 0.326 1143 Y C 0.032 175.873 175.900 -0.099 0.000 1.151 1143 Y CA -0.490 57.616 58.100 0.010 0.000 1.195 1143 Y CB 1.587 40.055 38.460 0.014 0.000 1.210 1143 Y HN 0.331 nan 8.280 nan 0.000 0.483 1144 L N 5.487 126.573 121.223 -0.228 0.000 2.281 1144 L HA 0.582 4.921 4.340 -0.002 0.000 0.285 1144 L C -0.543 176.118 176.870 -0.348 0.000 1.074 1144 L CA -0.486 53.910 54.840 -0.739 0.000 0.817 1144 L CB 0.277 41.728 42.059 -1.014 0.000 1.168 1144 L HN 0.448 nan 8.230 nan 0.000 0.434 1145 V N 3.761 123.448 119.914 -0.378 0.000 2.864 1145 V HA 0.686 4.805 4.120 -0.002 0.000 0.314 1145 V C -1.105 174.673 176.094 -0.526 0.000 1.073 1145 V CA -0.974 61.073 62.300 -0.423 0.000 0.956 1145 V CB 1.882 33.390 31.823 -0.525 0.000 1.023 1145 V HN 0.757 nan 8.190 nan 0.000 0.435 1146 L N 3.777 124.589 121.223 -0.685 0.000 2.319 1146 L HA 0.700 5.039 4.340 -0.002 0.000 0.281 1146 L C -0.768 175.596 176.870 -0.843 0.000 1.005 1146 L CA -0.294 53.984 54.840 -0.937 0.000 0.828 1146 L CB 0.953 42.336 42.059 -1.127 0.000 1.227 1146 L HN 0.678 nan 8.230 nan 0.000 0.415 1147 F N 4.179 123.804 119.950 -0.542 0.000 2.410 1147 F HA 0.208 4.734 4.527 -0.002 0.000 0.334 1147 F C 0.704 176.265 175.800 -0.397 0.000 1.134 1147 F CA 0.390 58.182 58.000 -0.347 0.000 1.227 1147 F CB 0.418 39.228 39.000 -0.317 0.000 1.194 1147 F HN 0.394 nan 8.300 nan 0.000 0.571 1148 F N 0.671 120.716 119.950 0.158 0.000 2.696 1148 F HA 0.069 4.595 4.527 -0.001 0.000 0.296 1148 F C 0.802 176.698 175.800 0.160 0.000 1.181 1148 F CA -0.736 57.301 58.000 0.061 0.000 1.411 1148 F CB -1.109 37.880 39.000 -0.020 0.000 1.014 1148 F HN 0.324 nan 8.300 nan 0.000 0.512 1149 D N -1.421 119.156 120.400 0.295 0.000 2.363 1149 D HA -0.069 4.570 4.640 -0.002 0.000 0.240 1149 D C 1.073 177.407 176.300 0.056 0.000 1.236 1149 D CA -0.142 53.949 54.000 0.151 0.000 0.927 1149 D CB 0.543 41.236 40.800 -0.178 0.000 1.150 1149 D HN -0.083 nan 8.370 nan 0.000 0.458 1150 N N 0.369 119.092 118.700 0.038 0.000 2.061 1150 N HA -0.170 4.569 4.740 -0.002 0.000 0.193 1150 N C 1.281 176.781 175.510 -0.018 0.000 1.030 1150 N CA 1.298 54.359 53.050 0.019 0.000 0.856 1150 N CB -0.202 38.295 38.487 0.017 0.000 1.023 1150 N HN 0.525 nan 8.380 nan 0.000 0.424 1151 K N 0.500 120.870 120.400 -0.050 0.000 2.459 1151 K HA 0.139 4.458 4.320 -0.002 0.000 0.193 1151 K C -0.334 176.205 176.600 -0.101 0.000 1.030 1151 K CA -0.133 56.118 56.287 -0.060 0.000 1.026 1151 K CB 0.355 32.821 32.500 -0.057 0.000 0.809 1151 K HN -0.005 nan 8.250 nan 0.000 0.504 1152 R N 1.538 121.952 120.500 -0.143 0.000 2.992 1152 R HA -0.111 4.228 4.340 -0.002 0.000 0.263 1152 R C -0.348 175.729 176.300 -0.371 0.000 0.902 1152 R CA 1.052 56.988 56.100 -0.273 0.000 0.667 1152 R CB -2.949 27.169 30.300 -0.304 0.000 1.504 1152 R HN 0.466 nan 8.270 nan 0.000 0.489 1153 T N -2.426 111.974 114.554 -0.257 0.000 2.927 1153 T HA 0.705 5.054 4.350 -0.002 0.000 0.281 1153 T C 0.318 174.924 174.700 -0.156 0.000 0.998 1153 T CA -0.799 61.214 62.100 -0.144 0.000 1.019 1153 T CB 1.663 70.511 68.868 -0.034 0.000 1.061 1153 T HN 0.379 nan 8.240 nan 0.000 0.518 1154 W N 0.055 121.361 121.300 0.009 0.000 2.647 1154 W HA 0.715 5.375 4.660 -0.001 0.000 0.353 1154 W C 0.239 176.735 176.519 -0.038 0.000 1.080 1154 W CA -0.636 56.640 57.345 -0.114 0.000 1.208 1154 W CB 1.388 30.745 29.460 -0.171 0.000 1.396 1154 W HN 0.512 nan 8.180 nan 0.000 0.573 1155 Q N 0.320 120.148 119.800 0.047 0.000 2.534 1155 Q HA 0.291 4.630 4.340 -0.002 0.000 0.290 1155 Q C -1.937 173.972 176.000 -0.152 0.000 0.991 1155 Q CA -1.049 54.799 55.803 0.074 0.000 0.783 1155 Q CB 2.288 31.174 28.738 0.247 0.000 1.470 1155 Q HN 0.643 nan 8.270 nan 0.000 0.406 1156 W N 2.062 123.408 121.300 0.076 0.000 2.532 1156 W HA 0.717 5.377 4.660 -0.001 0.000 0.321 1156 W C -0.482 176.072 176.519 0.058 0.000 1.037 1156 W CA -0.245 57.123 57.345 0.037 0.000 1.220 1156 W CB 1.042 30.500 29.460 -0.003 0.000 1.361 1156 W HN 0.258 nan 8.180 nan 0.000 0.468 1157 L N 5.732 127.123 121.223 0.278 0.000 2.445 1157 L HA 0.527 4.866 4.340 -0.002 0.000 0.262 1157 L C -2.138 174.893 176.870 0.269 0.000 0.974 1157 L CA -2.324 52.654 54.840 0.229 0.000 0.822 1157 L CB 2.850 45.013 42.059 0.174 0.000 1.339 1157 L HN 0.073 nan 8.230 nan 0.000 0.409 1158 P HA 0.112 nan 4.420 nan 0.000 0.274 1158 P C 0.012 177.487 177.300 0.292 0.000 1.246 1158 P CA -0.519 62.734 63.100 0.254 0.000 0.795 1158 P CB 1.197 32.998 31.700 0.170 0.000 1.006 1159 R N 1.576 122.293 120.500 0.362 0.000 2.117 1159 R HA -0.155 4.184 4.340 -0.002 0.000 0.243 1159 R C 1.927 178.312 176.300 0.141 0.000 1.143 1159 R CA 2.832 59.092 56.100 0.266 0.000 0.968 1159 R CB -1.897 28.579 30.300 0.294 0.000 0.863 1159 R HN 0.625 nan 8.270 nan 0.000 0.444 1160 T N -1.962 112.675 114.554 0.138 0.000 3.098 1160 T HA 0.019 4.368 4.350 -0.002 0.000 0.266 1160 T C 1.027 175.786 174.700 0.097 0.000 1.145 1160 T CA 0.753 62.913 62.100 0.101 0.000 1.092 1160 T CB -0.056 68.868 68.868 0.092 0.000 0.908 1160 T HN 0.109 nan 8.240 nan 0.000 0.526 1161 K N 0.658 121.127 120.400 0.115 0.000 2.414 1161 K HA 0.403 4.722 4.320 -0.002 0.000 0.204 1161 K C -0.080 176.593 176.600 0.122 0.000 1.026 1161 K CA -0.050 56.311 56.287 0.123 0.000 1.108 1161 K CB 0.647 33.233 32.500 0.143 0.000 0.855 1161 K HN 0.436 nan 8.250 nan 0.000 0.517 1162 L N 0.819 122.093 121.223 0.086 0.000 2.362 1162 L HA 0.536 4.875 4.340 -0.002 0.000 0.271 1162 L C -0.540 176.372 176.870 0.071 0.000 1.002 1162 L CA -1.182 53.694 54.840 0.061 0.000 0.818 1162 L CB 2.258 44.280 42.059 -0.062 0.000 1.298 1162 L HN -0.355 nan 8.230 nan 0.000 0.420 1163 V N 2.308 122.303 119.914 0.135 0.000 2.709 1163 V HA 0.398 4.517 4.120 -0.002 0.000 0.308 1163 V C -2.376 173.828 176.094 0.183 0.000 1.062 1163 V CA -1.845 60.544 62.300 0.148 0.000 0.901 1163 V CB 2.390 34.318 31.823 0.174 0.000 1.003 1163 V HN 0.565 nan 8.190 nan 0.000 0.425 1164 P HA 0.180 nan 4.420 nan 0.000 0.266 1164 P C -0.785 176.627 177.300 0.187 0.000 1.195 1164 P CA 0.082 63.240 63.100 0.097 0.000 0.768 1164 P CB 0.580 32.318 31.700 0.063 0.000 0.838 1165 L N 2.105 123.365 121.223 0.062 0.000 2.325 1165 L HA 0.642 4.981 4.340 -0.002 0.000 0.278 1165 L C 0.937 177.820 176.870 0.020 0.000 1.023 1165 L CA 0.074 54.912 54.840 -0.004 0.000 0.811 1165 L CB 0.871 42.638 42.059 -0.487 0.000 1.249 1165 L HN 0.683 nan 8.230 nan 0.000 0.431 1166 G N 2.887 111.769 108.800 0.136 0.000 2.136 1166 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.242 1166 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.242 1166 G C 0.307 175.254 174.900 0.079 0.000 0.989 1166 G CA 0.560 45.707 45.100 0.079 0.000 0.682 1166 G HN 1.153 nan 8.290 nan 0.000 0.522 1167 V N -3.878 116.100 119.914 0.107 0.000 3.455 1167 V HA 0.492 4.611 4.120 -0.002 0.000 0.250 1167 V C 0.565 176.707 176.094 0.080 0.000 1.230 1167 V CA 1.016 63.363 62.300 0.077 0.000 1.105 1167 V CB 0.836 32.699 31.823 0.066 0.000 0.850 1167 V HN 0.437 nan 8.190 nan 0.000 0.461 1168 N N 0.570 119.333 118.700 0.105 0.000 2.519 1168 N HA 0.311 5.050 4.740 -0.002 0.000 0.286 1168 N C 0.529 176.094 175.510 0.092 0.000 1.079 1168 N CA -0.278 52.819 53.050 0.079 0.000 0.878 1168 N CB 2.112 40.638 38.487 0.064 0.000 1.375 1168 N HN 0.264 nan 8.380 nan 0.000 0.514 1169 Q N 1.279 121.125 119.800 0.076 0.000 2.124 1169 Q HA -0.104 4.235 4.340 -0.002 0.000 0.202 1169 Q C 0.076 176.096 176.000 0.032 0.000 0.977 1169 Q CA 1.383 57.232 55.803 0.077 0.000 0.850 1169 Q CB 0.331 29.106 28.738 0.062 0.000 0.901 1169 Q HN 0.653 nan 8.270 nan 0.000 0.429 1170 D N 0.554 120.962 120.400 0.013 0.000 2.183 1170 D HA -0.100 4.539 4.640 -0.002 0.000 0.203 1170 D C 1.966 178.236 176.300 -0.050 0.000 0.969 1170 D CA 0.438 54.426 54.000 -0.020 0.000 0.842 1170 D CB 0.065 40.855 40.800 -0.017 0.000 0.957 1170 D HN 0.194 nan 8.370 nan 0.000 0.484 1171 L N 1.130 122.334 121.223 -0.032 0.000 2.056 1171 L HA -0.171 4.168 4.340 -0.002 0.000 0.207 1171 L C 1.675 178.453 176.870 -0.153 0.000 1.078 1171 L CA 1.562 56.354 54.840 -0.080 0.000 0.749 1171 L CB -0.036 42.010 42.059 -0.022 0.000 0.901 1171 L HN -0.213 nan 8.230 nan 0.000 0.433 1172 D N 0.176 120.569 120.400 -0.011 0.000 2.117 1172 D HA -0.199 4.440 4.640 -0.002 0.000 0.197 1172 D C 2.187 178.357 176.300 -0.216 0.000 0.987 1172 D CA 1.380 55.402 54.000 0.036 0.000 0.829 1172 D CB -0.027 40.897 40.800 0.207 0.000 0.961 1172 D HN 0.362 nan 8.370 nan 0.000 0.460 1173 K N 0.462 120.763 120.400 -0.166 0.000 2.097 1173 K HA -0.119 4.200 4.320 -0.002 0.000 0.205 1173 K C 2.044 178.521 176.600 -0.205 0.000 1.050 1173 K CA 0.750 56.929 56.287 -0.179 0.000 0.938 1173 K CB 0.014 32.453 32.500 -0.101 0.000 0.718 1173 K HN 0.196 nan 8.250 nan 0.000 0.442 1174 E N 1.248 121.323 120.200 -0.210 0.000 2.051 1174 E HA -0.212 4.137 4.350 -0.002 0.000 0.192 1174 E C 1.653 178.061 176.600 -0.320 0.000 0.991 1174 E CA 1.168 57.438 56.400 -0.216 0.000 0.799 1174 E CB 0.259 29.847 29.700 -0.187 0.000 0.748 1174 E HN 0.065 nan 8.360 nan 0.000 0.449 1175 K N 0.171 120.249 120.400 -0.537 0.000 2.057 1175 K HA -0.109 4.210 4.320 -0.002 0.000 0.207 1175 K C 2.156 178.387 176.600 -0.614 0.000 1.049 1175 K CA 1.173 56.968 56.287 -0.820 0.000 0.931 1175 K CB -0.318 31.033 32.500 -1.914 0.000 0.714 1175 K HN 0.328 nan 8.250 nan 0.000 0.440 1176 M N 0.561 119.881 119.600 -0.466 0.000 2.346 1176 M HA -0.129 4.350 4.480 -0.002 0.000 0.263 1176 M C 1.648 177.862 176.300 -0.142 0.000 1.064 1176 M CA 1.241 56.415 55.300 -0.209 0.000 1.083 1176 M CB -0.156 32.332 32.600 -0.188 0.000 1.399 1176 M HN 0.021 nan 8.290 nan 0.000 0.435 1177 L N -1.132 119.994 121.223 -0.161 0.000 2.592 1177 L HA 0.004 4.343 4.340 -0.002 0.000 0.227 1177 L C 2.008 178.827 176.870 -0.086 0.000 1.127 1177 L CA 0.040 54.820 54.840 -0.101 0.000 0.884 1177 L CB -0.429 41.575 42.059 -0.093 0.000 1.065 1177 L HN 0.294 nan 8.230 nan 0.000 0.457 1178 E N 1.209 121.344 120.200 -0.109 0.000 2.077 1178 E HA -0.091 4.258 4.350 -0.002 0.000 0.193 1178 E C 1.266 177.849 176.600 -0.029 0.000 0.989 1178 E CA 0.551 56.904 56.400 -0.079 0.000 0.800 1178 E CB 0.068 29.710 29.700 -0.096 0.000 0.746 1178 E HN 0.424 nan 8.360 nan 0.000 0.452 1179 G N 0.255 109.052 108.800 -0.005 0.000 2.380 1179 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.242 1179 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.242 1179 G C 0.331 175.239 174.900 0.013 0.000 1.298 1179 G CA -0.220 44.897 45.100 0.028 0.000 0.878 1179 G HN 0.189 nan 8.290 nan 0.000 0.542 1180 R N 1.287 121.796 120.500 0.015 0.000 2.073 1180 R HA -0.042 4.297 4.340 -0.002 0.000 0.234 1180 R C 0.824 177.130 176.300 0.009 0.000 1.134 1180 R CA 1.328 57.431 56.100 0.005 0.000 0.952 1180 R CB -0.074 30.227 30.300 0.001 0.000 0.850 1180 R HN 0.530 nan 8.270 nan 0.000 0.433 1181 K N -1.167 119.245 120.400 0.019 0.000 2.156 1181 K HA 0.173 4.492 4.320 -0.002 0.000 0.250 1181 K C 0.611 177.227 176.600 0.027 0.000 0.955 1181 K CA -0.247 56.052 56.287 0.020 0.000 0.855 1181 K CB 1.867 34.380 32.500 0.022 0.000 1.101 1181 K HN -0.144 nan 8.250 nan 0.000 0.434 1182 S N 1.462 117.176 115.700 0.022 0.000 2.370 1182 S HA -0.187 4.282 4.470 -0.002 0.000 0.226 1182 S C 1.613 176.234 174.600 0.036 0.000 1.033 1182 S CA 2.188 60.402 58.200 0.024 0.000 1.011 1182 S CB -0.323 62.888 63.200 0.019 0.000 0.852 1182 S HN 0.785 nan 8.310 nan 0.000 0.457 1183 N N 1.774 120.498 118.700 0.041 0.000 2.120 1183 N HA -0.119 4.620 4.740 -0.002 0.000 0.188 1183 N C 1.675 177.229 175.510 0.074 0.000 1.024 1183 N CA 1.484 54.566 53.050 0.052 0.000 0.852 1183 N CB -1.015 37.502 38.487 0.049 0.000 1.003 1183 N HN 0.473 nan 8.380 nan 0.000 0.424 1184 I N 0.878 121.500 120.570 0.087 0.000 2.315 1184 I HA -0.083 4.086 4.170 -0.002 0.000 0.248 1184 I C 2.380 178.560 176.117 0.105 0.000 1.117 1184 I CA 0.906 62.282 61.300 0.127 0.000 1.404 1184 I CB -0.286 37.807 38.000 0.154 0.000 1.071 1184 I HN 0.060 nan 8.210 nan 0.000 0.419 1185 R N 0.155 120.695 120.500 0.066 0.000 2.081 1185 R HA -0.193 4.146 4.340 -0.002 0.000 0.235 1185 R C 2.381 178.704 176.300 0.039 0.000 1.131 1185 R CA 1.547 57.671 56.100 0.040 0.000 0.960 1185 R CB -0.409 29.903 30.300 0.020 0.000 0.856 1185 R HN 0.355 nan 8.270 nan 0.000 0.436 1186 K N 0.239 120.668 120.400 0.049 0.000 2.057 1186 K HA -0.110 4.209 4.320 -0.002 0.000 0.206 1186 K C 2.244 178.880 176.600 0.059 0.000 1.050 1186 K CA 1.403 57.721 56.287 0.052 0.000 0.935 1186 K CB -0.080 32.450 32.500 0.050 0.000 0.715 1186 K HN 0.007 nan 8.250 nan 0.000 0.439 1187 S N 0.196 115.942 115.700 0.077 0.000 2.359 1187 S HA -0.127 4.342 4.470 -0.002 0.000 0.224 1187 S C 1.941 176.544 174.600 0.004 0.000 1.035 1187 S CA 1.513 59.776 58.200 0.105 0.000 1.018 1187 S CB -0.260 63.055 63.200 0.191 0.000 0.876 1187 S HN 0.186 nan 8.310 nan 0.000 0.448 1188 V N 1.767 121.639 119.914 -0.070 0.000 2.287 1188 V HA -0.213 3.906 4.120 -0.002 0.000 0.248 1188 V C 2.716 178.732 176.094 -0.129 0.000 1.053 1188 V CA 2.255 64.389 62.300 -0.276 0.000 1.027 1188 V CB -0.888 30.884 31.823 -0.085 0.000 0.646 1188 V HN 0.567 nan 8.190 nan 0.000 0.447 1189 Q N -0.646 119.145 119.800 -0.015 0.000 2.050 1189 Q HA -0.187 4.152 4.340 -0.002 0.000 0.202 1189 Q C 2.278 178.339 176.000 0.101 0.000 0.980 1189 Q CA 1.950 57.778 55.803 0.041 0.000 0.840 1189 Q CB -0.289 28.504 28.738 0.091 0.000 0.898 1189 Q HN 0.575 nan 8.270 nan 0.000 0.424 1190 I N 0.748 121.375 120.570 0.094 0.000 2.151 1190 I HA -0.344 3.825 4.170 -0.002 0.000 0.243 1190 I C 2.433 178.574 176.117 0.041 0.000 1.080 1190 I CA 1.236 62.600 61.300 0.106 0.000 1.339 1190 I CB -0.421 37.630 38.000 0.086 0.000 1.039 1190 I HN 0.195 nan 8.210 nan 0.000 0.409 1191 A N -0.247 122.554 122.820 -0.031 0.000 1.940 1191 A HA -0.293 4.026 4.320 -0.002 0.000 0.219 1191 A C 2.280 179.736 177.584 -0.213 0.000 1.176 1191 A CA 1.700 53.697 52.037 -0.066 0.000 0.631 1191 A CB -1.047 17.837 19.000 -0.193 0.000 0.814 1191 A HN 0.559 nan 8.150 nan 0.000 0.446 1192 Y N 0.241 120.315 120.300 -0.377 0.000 2.145 1192 Y HA -0.260 4.289 4.550 -0.002 0.000 0.286 1192 Y C 2.540 178.142 175.900 -0.497 0.000 1.145 1192 Y CA 2.281 60.075 58.100 -0.510 0.000 1.148 1192 Y CB -0.397 37.783 38.460 -0.465 0.000 0.981 1192 Y HN 0.492 nan 8.280 nan 0.000 0.507 1193 H N -0.042 118.941 119.070 -0.144 0.000 2.423 1193 H HA -0.057 4.498 4.556 -0.001 0.000 0.297 1193 H C 2.349 177.505 175.328 -0.286 0.000 1.075 1193 H CA 1.601 57.517 56.048 -0.219 0.000 1.342 1193 H CB -0.137 29.593 29.762 -0.053 0.000 1.395 1193 H HN 0.388 nan 8.280 nan 0.000 0.530 1194 R N 0.427 120.820 120.500 -0.178 0.000 2.081 1194 R HA -0.068 4.271 4.340 -0.002 0.000 0.235 1194 R C 2.583 178.512 176.300 -0.617 0.000 1.131 1194 R CA 1.089 57.044 56.100 -0.241 0.000 0.960 1194 R CB -0.181 30.061 30.300 -0.096 0.000 0.856 1194 R HN 0.225 nan 8.270 nan 0.000 0.436 1195 A N 1.089 123.256 122.820 -1.090 0.000 1.908 1195 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 1195 A C 2.123 179.273 177.584 -0.725 0.000 1.181 1195 A CA 1.264 52.393 52.037 -1.513 0.000 0.627 1195 A CB -0.538 17.697 19.000 -1.275 0.000 0.818 1195 A HN 0.200 nan 8.150 nan 0.000 0.445 1196 L N -1.181 119.681 121.223 -0.602 0.000 2.156 1196 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 1196 L C 2.805 179.548 176.870 -0.212 0.000 1.095 1196 L CA 1.161 55.769 54.840 -0.386 0.000 0.770 1196 L CB -0.604 41.212 42.059 -0.405 0.000 0.914 1196 L HN 0.505 nan 8.230 nan 0.000 0.439 1197 Q N -0.718 118.972 119.800 -0.184 0.000 2.084 1197 Q HA -0.270 4.069 4.340 -0.002 0.000 0.202 1197 Q C 2.071 178.038 176.000 -0.054 0.000 0.978 1197 Q CA 1.879 57.626 55.803 -0.093 0.000 0.844 1197 Q CB -0.240 28.461 28.738 -0.061 0.000 0.898 1197 Q HN 0.543 nan 8.270 nan 0.000 0.426 1198 H N 0.652 119.634 119.070 -0.146 0.000 2.319 1198 H HA -0.132 4.424 4.556 -0.001 0.000 0.299 1198 H C 2.163 177.477 175.328 -0.023 0.000 1.092 1198 H CA 1.987 58.017 56.048 -0.031 0.000 1.302 1198 H CB 0.095 29.892 29.762 0.058 0.000 1.373 1198 H HN 0.031 nan 8.280 nan 0.000 0.497 1199 R N -0.027 120.491 120.500 0.030 0.000 2.091 1199 R HA -0.142 4.197 4.340 -0.002 0.000 0.238 1199 R C 2.394 178.643 176.300 -0.084 0.000 1.136 1199 R CA 1.673 57.767 56.100 -0.011 0.000 0.959 1199 R CB -0.299 29.983 30.300 -0.030 0.000 0.856 1199 R HN 0.306 nan 8.270 nan 0.000 0.437 1200 S N 0.450 116.096 115.700 -0.089 0.000 2.370 1200 S HA -0.152 4.317 4.470 -0.002 0.000 0.226 1200 S C 1.683 176.226 174.600 -0.096 0.000 1.033 1200 S CA 1.568 59.718 58.200 -0.083 0.000 1.011 1200 S CB -0.105 63.053 63.200 -0.070 0.000 0.852 1200 S HN 0.384 nan 8.310 nan 0.000 0.457 1201 K N 0.527 120.858 120.400 -0.114 0.000 2.026 1201 K HA -0.045 4.274 4.320 -0.002 0.000 0.208 1201 K C 2.034 178.557 176.600 -0.128 0.000 1.048 1201 K CA 1.268 57.489 56.287 -0.110 0.000 0.929 1201 K CB -0.394 32.041 32.500 -0.108 0.000 0.713 1201 K HN 0.161 nan 8.250 nan 0.000 0.439 1202 V N 1.569 121.372 119.914 -0.185 0.000 2.392 1202 V HA -0.254 3.865 4.120 -0.002 0.000 0.249 1202 V C 1.879 177.859 176.094 -0.191 0.000 1.059 1202 V CA 1.757 63.971 62.300 -0.144 0.000 1.051 1202 V CB -0.406 31.369 31.823 -0.081 0.000 0.658 1202 V HN 0.375 nan 8.190 nan 0.000 0.455 1203 Q N -0.882 118.820 119.800 -0.162 0.000 2.356 1203 Q HA 0.424 4.763 4.340 -0.002 0.000 0.205 1203 Q C 0.943 176.854 176.000 -0.148 0.000 0.901 1203 Q CA 0.577 56.270 55.803 -0.184 0.000 0.938 1203 Q CB 1.065 29.728 28.738 -0.124 0.000 1.081 1203 Q HN 0.709 nan 8.270 nan 0.000 0.517 1204 G N 0.000 108.730 108.800 -0.116 0.000 5.446 1204 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 1204 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1204 G CA 0.000 45.048 45.100 -0.086 0.000 0.502 1204 G HN 0.000 nan 8.290 nan 0.000 0.925