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 2x4w_1_A 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 0.000 176.278 176.300 -0.037 0.000 2.045 1080 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 1080 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 1081 S N 2.676 118.366 115.700 -0.017 0.000 2.503 1081 S HA 0.728 5.202 4.470 0.006 0.000 0.301 1081 S C -1.942 172.719 174.600 0.101 0.000 1.087 1081 S CA -1.140 57.071 58.200 0.018 0.000 1.042 1081 S CB 2.152 65.336 63.200 -0.027 0.000 1.043 1081 S HN 0.234 nan 8.310 nan 0.000 0.489 1082 P HA 0.079 nan 4.420 nan 0.000 0.218 1082 P C -0.176 177.162 177.300 0.065 0.000 1.149 1082 P CA 0.826 63.977 63.100 0.086 0.000 0.817 1082 P CB 0.021 31.771 31.700 0.084 0.000 0.785 1083 L N -0.251 121.018 121.223 0.078 0.000 2.334 1083 L HA 0.353 4.696 4.340 0.006 0.000 0.275 1083 L C 0.139 177.050 176.870 0.068 0.000 1.036 1083 L CA -0.795 54.016 54.840 -0.048 0.000 0.807 1083 L CB 1.092 42.901 42.059 -0.415 0.000 1.231 1083 L HN -0.230 nan 8.230 nan 0.000 0.438 1084 D N 1.011 121.426 120.400 0.026 0.000 2.269 1084 D HA 0.485 5.129 4.640 0.006 0.000 0.244 1084 D C -0.177 176.144 176.300 0.035 0.000 0.992 1084 D CA -0.325 53.711 54.000 0.059 0.000 0.894 1084 D CB 2.007 42.832 40.800 0.042 0.000 1.248 1084 D HN 0.559 nan 8.370 nan 0.000 0.468 1085 A N 1.228 124.075 122.820 0.045 0.000 2.540 1085 A HA 0.296 4.619 4.320 0.006 0.000 0.239 1085 A C 1.095 178.643 177.584 -0.060 0.000 1.061 1085 A CA 0.206 52.241 52.037 -0.003 0.000 0.758 1085 A CB -0.350 18.645 19.000 -0.008 0.000 0.991 1085 A HN 0.790 nan 8.150 nan 0.000 0.502 1086 L N -0.517 120.650 121.223 -0.094 0.000 4.950 1086 L HA -0.184 4.160 4.340 0.006 0.000 0.413 1086 L C -0.382 176.471 176.870 -0.029 0.000 1.020 1086 L CA 0.439 55.216 54.840 -0.105 0.000 1.239 1086 L CB -2.082 39.820 42.059 -0.262 0.000 2.004 1086 L HN 0.668 nan 8.230 nan 0.000 0.658 1087 D N 1.424 121.802 120.400 -0.038 0.000 2.414 1087 D HA 0.452 5.096 4.640 0.006 0.000 0.242 1087 D C 0.374 176.640 176.300 -0.057 0.000 1.129 1087 D CA 0.091 54.073 54.000 -0.031 0.000 0.885 1087 D CB 0.904 41.673 40.800 -0.051 0.000 1.198 1087 D HN 0.128 nan 8.370 nan 0.000 0.437 1088 L N 2.095 123.293 121.223 -0.042 0.000 2.305 1088 L HA 0.387 4.731 4.340 0.006 0.000 0.281 1088 L C 0.178 176.989 176.870 -0.099 0.000 1.085 1088 L CA -0.618 54.178 54.840 -0.074 0.000 0.813 1088 L CB 0.932 42.927 42.059 -0.108 0.000 1.157 1088 L HN 0.161 nan 8.230 nan 0.000 0.436 1089 V N -0.921 118.923 119.914 -0.117 0.000 3.078 1089 V HA 0.518 4.641 4.120 0.006 0.000 0.311 1089 V C -1.297 174.737 176.094 -0.101 0.000 1.138 1089 V CA -1.111 61.145 62.300 -0.074 0.000 1.007 1089 V CB 1.680 33.475 31.823 -0.046 0.000 1.045 1089 V HN 0.658 nan 8.190 nan 0.000 0.432 1090 W N 1.615 122.958 121.300 0.071 0.000 2.311 1090 W HA 0.736 5.400 4.660 0.006 0.000 0.310 1090 W C 0.403 176.991 176.519 0.115 0.000 1.274 1090 W CA 0.136 57.548 57.345 0.112 0.000 1.215 1090 W CB 1.386 30.902 29.460 0.094 0.000 1.227 1090 W HN 0.948 nan 8.180 nan 0.000 0.523 1091 A N 3.876 126.944 122.820 0.414 0.000 2.287 1091 A HA 0.598 4.921 4.320 0.006 0.000 0.317 1091 A C -0.916 176.913 177.584 0.410 0.000 1.220 1091 A CA -0.950 51.284 52.037 0.328 0.000 0.835 1091 A CB 0.965 20.098 19.000 0.222 0.000 1.180 1091 A HN 0.461 nan 8.150 nan 0.000 0.500 1092 K N 2.573 123.150 120.400 0.296 0.000 2.404 1092 K HA 0.477 4.801 4.320 0.006 0.000 0.257 1092 K C -1.092 175.650 176.600 0.237 0.000 1.026 1092 K CA -0.138 56.306 56.287 0.261 0.000 0.951 1092 K CB 0.176 32.790 32.500 0.190 0.000 1.203 1092 K HN 0.630 nan 8.250 nan 0.000 0.446 1093 C N 3.744 123.198 119.300 0.256 0.000 2.601 1093 C HA 0.339 4.803 4.460 0.006 0.000 0.409 1093 C C 0.548 175.688 174.990 0.249 0.000 1.293 1093 C CA -0.685 58.477 59.018 0.239 0.000 2.101 1093 C CB -0.074 27.784 27.740 0.195 0.000 2.639 1093 C HN 0.847 nan 8.230 nan 0.000 0.592 1094 R N 1.474 122.091 120.500 0.195 0.000 2.504 1094 R HA 0.317 4.661 4.340 0.006 0.000 0.291 1094 R C 1.376 177.763 176.300 0.144 0.000 0.974 1094 R CA 1.567 57.754 56.100 0.144 0.000 1.077 1094 R CB -0.208 30.157 30.300 0.109 0.000 0.926 1094 R HN 1.164 nan 8.270 nan 0.000 0.407 1095 G N 2.494 111.338 108.800 0.074 0.000 2.199 1095 G HA2 -0.318 3.645 3.960 0.006 0.000 0.254 1095 G HA3 -0.318 3.645 3.960 0.006 0.000 0.254 1095 G C -0.516 174.292 174.900 -0.153 0.000 0.982 1095 G CA 0.228 45.303 45.100 -0.043 0.000 0.632 1095 G HN 0.589 nan 8.290 nan 0.000 0.529 1096 Y N 1.802 122.121 120.300 0.031 0.000 2.496 1096 Y HA 0.590 5.143 4.550 0.006 0.000 0.331 1096 Y C -1.659 174.281 175.900 0.067 0.000 1.140 1096 Y CA -2.036 56.083 58.100 0.032 0.000 1.166 1096 Y CB 1.724 40.183 38.460 -0.002 0.000 1.249 1096 Y HN -0.028 nan 8.280 nan 0.000 0.479 1097 P HA 0.071 nan 4.420 nan 0.000 0.274 1097 P C -0.736 176.728 177.300 0.273 0.000 1.237 1097 P CA -0.328 62.888 63.100 0.193 0.000 0.793 1097 P CB 0.796 32.594 31.700 0.165 0.000 0.977 1098 S N 0.721 116.544 115.700 0.204 0.000 2.552 1098 S HA 0.062 4.535 4.470 0.006 0.000 0.289 1098 S C -0.320 174.610 174.600 0.550 0.000 1.304 1098 S CA 0.529 58.924 58.200 0.325 0.000 1.063 1098 S CB -0.554 62.725 63.200 0.131 0.000 0.848 1098 S HN 0.409 nan 8.310 nan 0.000 0.499 1099 Y N 3.064 123.678 120.300 0.524 0.000 2.442 1099 Y HA 0.399 4.954 4.550 0.008 0.000 0.344 1099 Y C -2.686 173.449 175.900 0.392 0.000 0.976 1099 Y CA -2.342 56.021 58.100 0.438 0.000 1.040 1099 Y CB 1.716 40.281 38.460 0.175 0.000 1.228 1099 Y HN 0.424 nan 8.280 nan 0.000 0.451 1100 P HA 0.369 nan 4.420 nan 0.000 0.268 1100 P C -1.324 176.185 177.300 0.348 0.000 1.204 1100 P CA 0.325 63.369 63.100 -0.092 0.000 0.768 1100 P CB 0.886 32.406 31.700 -0.300 0.000 0.842 1101 A N 2.814 125.738 122.820 0.173 0.000 2.602 1101 A HA 0.730 5.054 4.320 0.006 0.000 0.290 1101 A C -1.983 175.530 177.584 -0.118 0.000 1.114 1101 A CA -0.532 51.468 52.037 -0.062 0.000 0.683 1101 A CB 1.019 19.814 19.000 -0.341 0.000 1.281 1101 A HN 0.469 nan 8.150 nan 0.000 0.416 1102 L N 0.978 121.954 121.223 -0.410 0.000 2.362 1102 L HA 0.657 5.001 4.340 0.006 0.000 0.275 1102 L C -0.752 175.921 176.870 -0.328 0.000 0.998 1102 L CA -0.420 54.216 54.840 -0.339 0.000 0.820 1102 L CB 1.188 42.927 42.059 -0.533 0.000 1.270 1102 L HN 0.612 nan 8.230 nan 0.000 0.415 1103 I N 5.634 126.074 120.570 -0.216 0.000 2.556 1103 I HA 0.179 4.353 4.170 0.006 0.000 0.284 1103 I C -0.256 175.782 176.117 -0.132 0.000 1.114 1103 I CA 0.127 61.332 61.300 -0.158 0.000 1.418 1103 I CB 0.457 38.399 38.000 -0.097 0.000 1.394 1103 I HN 0.383 nan 8.210 nan 0.000 0.552 1104 I N 4.963 125.472 120.570 -0.102 0.000 2.569 1104 I HA 0.206 4.380 4.170 0.006 0.000 0.296 1104 I C -0.258 175.843 176.117 -0.027 0.000 1.028 1104 I CA -0.562 60.707 61.300 -0.053 0.000 1.082 1104 I CB 1.829 39.856 38.000 0.045 0.000 1.264 1104 I HN 0.471 nan 8.210 nan 0.000 0.429 1105 D N 7.983 128.377 120.400 -0.010 0.000 2.339 1105 D HA 0.205 4.849 4.640 0.006 0.000 0.256 1105 D C -1.678 174.627 176.300 0.008 0.000 1.214 1105 D CA -1.808 52.201 54.000 0.016 0.000 0.877 1105 D CB 1.604 42.412 40.800 0.013 0.000 1.111 1105 D HN 0.169 nan 8.370 nan 0.000 0.478 1106 P HA -0.054 nan 4.420 nan 0.000 0.226 1106 P C 0.325 177.645 177.300 0.034 0.000 1.153 1106 P CA 0.869 63.997 63.100 0.047 0.000 0.777 1106 P CB 0.260 32.088 31.700 0.215 0.000 0.794 1107 K N -0.397 120.023 120.400 0.034 0.000 2.437 1107 K HA 0.196 4.519 4.320 0.006 0.000 0.205 1107 K C 1.051 177.656 176.600 0.008 0.000 1.026 1107 K CA -0.268 56.031 56.287 0.020 0.000 1.153 1107 K CB -0.231 32.285 32.500 0.027 0.000 0.863 1107 K HN 0.293 nan 8.250 nan 0.000 0.502 1108 M N 0.490 120.091 119.600 0.000 0.000 2.240 1108 M HA 0.207 4.691 4.480 0.006 0.000 0.317 1108 M C -2.316 173.978 176.300 -0.010 0.000 1.087 1108 M CA -1.347 53.950 55.300 -0.005 0.000 1.176 1108 M CB -0.480 32.113 32.600 -0.011 0.000 1.439 1108 M HN -0.285 nan 8.290 nan 0.000 0.452 1109 P HA 0.022 nan 4.420 nan 0.000 0.261 1109 P C -0.130 177.159 177.300 -0.018 0.000 1.183 1109 P CA -0.030 63.065 63.100 -0.009 0.000 0.761 1109 P CB 0.348 32.046 31.700 -0.003 0.000 0.785 1110 R N 3.128 123.618 120.500 -0.017 0.000 2.189 1110 R HA -0.090 4.254 4.340 0.006 0.000 0.218 1110 R C 1.477 177.764 176.300 -0.022 0.000 1.074 1110 R CA 0.974 57.059 56.100 -0.024 0.000 0.991 1110 R CB -0.419 29.868 30.300 -0.022 0.000 0.883 1110 R HN 0.621 nan 8.270 nan 0.000 0.457 1111 E N 0.662 120.852 120.200 -0.015 0.000 2.476 1111 E HA 0.071 4.425 4.350 0.006 0.000 0.191 1111 E C 0.377 176.960 176.600 -0.029 0.000 1.064 1111 E CA 0.644 57.037 56.400 -0.013 0.000 0.866 1111 E CB -0.060 29.641 29.700 0.002 0.000 0.952 1111 E HN 0.200 nan 8.360 nan 0.000 0.492 1112 G N 1.147 109.919 108.800 -0.046 0.000 2.712 1112 G HA2 -0.048 3.915 3.960 0.006 0.000 0.683 1112 G HA3 -0.048 3.915 3.960 0.006 0.000 0.683 1112 G C -0.392 174.445 174.900 -0.104 0.000 1.320 1112 G CA -0.175 44.869 45.100 -0.094 0.000 0.847 1112 G HN 0.487 nan 8.290 nan 0.000 0.553 1113 M N -1.915 117.571 119.600 -0.190 0.000 2.603 1113 M HA 0.803 5.287 4.480 0.006 0.000 0.275 1113 M C -1.564 174.563 176.300 -0.288 0.000 1.226 1113 M CA -1.054 54.169 55.300 -0.130 0.000 0.870 1113 M CB 1.740 34.328 32.600 -0.020 0.000 1.716 1113 M HN 0.539 nan 8.290 nan 0.000 0.482 1114 F N 0.621 120.596 119.950 0.041 0.000 2.443 1114 F HA 0.530 5.061 4.527 0.007 0.000 0.335 1114 F C -0.216 175.630 175.800 0.076 0.000 1.104 1114 F CA -0.221 57.810 58.000 0.052 0.000 1.013 1114 F CB 1.185 40.196 39.000 0.020 0.000 1.136 1114 F HN 0.678 nan 8.300 nan 0.000 0.470 1115 H N 3.091 122.249 119.070 0.145 0.000 2.638 1115 H HA 0.295 4.855 4.556 0.006 0.000 0.303 1115 H C -0.180 175.203 175.328 0.093 0.000 1.034 1115 H CA -0.714 55.364 56.048 0.049 0.000 1.225 1115 H CB -0.216 29.604 29.762 0.096 0.000 1.394 1115 H HN 0.564 nan 8.280 nan 0.000 0.477 1116 H N 3.923 122.881 119.070 -0.187 0.000 2.626 1116 H HA -0.212 4.348 4.556 0.006 0.000 0.317 1116 H C 1.428 176.717 175.328 -0.066 0.000 1.140 1116 H CA 1.373 57.314 56.048 -0.179 0.000 1.134 1116 H CB -1.381 28.193 29.762 -0.313 0.000 1.486 1116 H HN 1.123 nan 8.280 nan 0.000 0.417 1117 G N -1.432 107.417 108.800 0.081 0.000 2.179 1117 G HA2 -0.325 3.639 3.960 0.006 0.000 0.260 1117 G HA3 -0.325 3.639 3.960 0.006 0.000 0.260 1117 G C 0.312 175.359 174.900 0.245 0.000 0.977 1117 G CA 0.245 45.392 45.100 0.078 0.000 0.641 1117 G HN 0.497 nan 8.290 nan 0.000 0.533 1118 V N 3.005 123.074 119.914 0.259 0.000 2.370 1118 V HA 0.503 4.627 4.120 0.006 0.000 0.279 1118 V C -1.696 174.544 176.094 0.243 0.000 1.029 1118 V CA -1.658 60.784 62.300 0.236 0.000 0.870 1118 V CB 1.672 33.560 31.823 0.108 0.000 0.984 1118 V HN 0.176 nan 8.190 nan 0.000 0.451 1119 P HA 0.285 nan 4.420 nan 0.000 0.276 1119 P C -0.880 176.367 177.300 -0.089 0.000 1.235 1119 P CA -0.166 62.792 63.100 -0.238 0.000 0.772 1119 P CB 0.760 32.307 31.700 -0.254 0.000 0.871 1120 I N 5.446 125.942 120.570 -0.123 0.000 2.336 1120 I HA 0.316 4.490 4.170 0.006 0.000 0.292 1120 I C -2.115 173.970 176.117 -0.053 0.000 0.991 1120 I CA -3.190 58.085 61.300 -0.042 0.000 1.227 1120 I CB 0.711 38.699 38.000 -0.020 0.000 1.366 1120 I HN 0.124 nan 8.210 nan 0.000 0.466 1121 P HA 0.122 nan 4.420 nan 0.000 0.268 1121 P C -0.327 177.061 177.300 0.147 0.000 1.204 1121 P CA -0.194 62.937 63.100 0.051 0.000 0.768 1121 P CB 0.610 32.332 31.700 0.038 0.000 0.842 1122 V N 6.447 126.420 119.914 0.097 0.000 2.488 1122 V HA 0.186 4.310 4.120 0.006 0.000 0.277 1122 V C -1.893 174.192 176.094 -0.015 0.000 1.046 1122 V CA -1.525 60.797 62.300 0.036 0.000 0.986 1122 V CB 0.581 32.395 31.823 -0.015 0.000 0.989 1122 V HN 0.555 nan 8.190 nan 0.000 0.475 1123 P HA 0.208 nan 4.420 nan 0.000 0.267 1123 P C -2.556 174.460 177.300 -0.473 0.000 1.209 1123 P CA -0.989 61.654 63.100 -0.761 0.000 0.763 1123 P CB -0.104 31.191 31.700 -0.675 0.000 0.816 1124 P HA 0.061 nan 4.420 nan 0.000 0.268 1124 P C 1.037 178.202 177.300 -0.225 0.000 1.208 1124 P CA 0.046 62.986 63.100 -0.267 0.000 0.777 1124 P CB 0.463 32.026 31.700 -0.230 0.000 0.875 1125 L N 1.684 122.829 121.223 -0.130 0.000 2.079 1125 L HA -0.226 4.118 4.340 0.006 0.000 0.210 1125 L C 2.337 179.155 176.870 -0.086 0.000 1.081 1125 L CA 1.742 56.525 54.840 -0.095 0.000 0.752 1125 L CB -0.805 41.215 42.059 -0.064 0.000 0.896 1125 L HN 0.543 nan 8.230 nan 0.000 0.433 1126 E N -0.186 119.965 120.200 -0.082 0.000 2.110 1126 E HA -0.174 4.180 4.350 0.006 0.000 0.193 1126 E C 2.082 178.652 176.600 -0.051 0.000 0.988 1126 E CA 1.449 57.814 56.400 -0.057 0.000 0.804 1126 E CB -0.428 29.248 29.700 -0.039 0.000 0.745 1126 E HN 0.275 nan 8.360 nan 0.000 0.458 1127 V N 1.598 121.447 119.914 -0.107 0.000 2.358 1127 V HA -0.216 3.908 4.120 0.006 0.000 0.246 1127 V C 2.440 178.612 176.094 0.131 0.000 1.047 1127 V CA 1.430 63.694 62.300 -0.059 0.000 1.035 1127 V CB -0.429 31.123 31.823 -0.451 0.000 0.658 1127 V HN 0.305 nan 8.190 nan 0.000 0.452 1128 L N -0.136 121.098 121.223 0.019 0.000 2.056 1128 L HA -0.161 4.183 4.340 0.006 0.000 0.207 1128 L C 2.581 179.424 176.870 -0.044 0.000 1.078 1128 L CA 1.643 56.545 54.840 0.103 0.000 0.749 1128 L CB -0.566 41.498 42.059 0.009 0.000 0.901 1128 L HN 0.302 nan 8.230 nan 0.000 0.433 1129 K N 0.768 121.127 120.400 -0.068 0.000 2.057 1129 K HA -0.208 4.116 4.320 0.006 0.000 0.207 1129 K C 1.969 178.476 176.600 -0.156 0.000 1.049 1129 K CA 1.377 57.600 56.287 -0.106 0.000 0.931 1129 K CB -0.452 32.004 32.500 -0.075 0.000 0.714 1129 K HN 0.027 nan 8.250 nan 0.000 0.440 1130 L N 0.553 121.704 121.223 -0.120 0.000 2.046 1130 L HA 0.039 4.383 4.340 0.006 0.000 0.208 1130 L C 2.119 178.753 176.870 -0.393 0.000 1.077 1130 L CA 2.368 57.117 54.840 -0.151 0.000 0.747 1130 L CB -1.217 40.826 42.059 -0.027 0.000 0.896 1130 L HN 0.349 nan 8.230 nan 0.000 0.432 1131 G N -1.314 107.067 108.800 -0.697 0.000 2.422 1131 G HA2 -0.316 3.648 3.960 0.006 0.000 0.218 1131 G HA3 -0.316 3.648 3.960 0.006 0.000 0.218 1131 G C 1.516 175.740 174.900 -1.127 0.000 1.146 1131 G CA 0.774 44.752 45.100 -1.869 0.000 0.769 1131 G HN 0.543 nan 8.290 nan 0.000 0.547 1132 E N -0.115 119.699 120.200 -0.643 0.000 2.077 1132 E HA -0.195 4.159 4.350 0.006 0.000 0.193 1132 E C 2.382 178.794 176.600 -0.313 0.000 0.989 1132 E CA 1.217 57.374 56.400 -0.404 0.000 0.800 1132 E CB -0.178 29.374 29.700 -0.248 0.000 0.746 1132 E HN 0.640 nan 8.360 nan 0.000 0.452 1133 Q N 0.035 119.668 119.800 -0.277 0.000 2.046 1133 Q HA -0.194 4.149 4.340 0.006 0.000 0.200 1133 Q C 2.194 178.072 176.000 -0.203 0.000 0.975 1133 Q CA 1.701 57.387 55.803 -0.195 0.000 0.836 1133 Q CB -0.070 28.579 28.738 -0.148 0.000 0.896 1133 Q HN 0.341 nan 8.270 nan 0.000 0.428 1134 M N -0.170 119.265 119.600 -0.275 0.000 2.159 1134 M HA -0.151 4.333 4.480 0.006 0.000 0.263 1134 M C 2.117 178.293 176.300 -0.208 0.000 1.063 1134 M CA 1.762 56.930 55.300 -0.221 0.000 1.110 1134 M CB -0.133 32.316 32.600 -0.252 0.000 1.374 1134 M HN 0.233 nan 8.290 nan 0.000 0.411 1135 T N -0.051 114.322 114.554 -0.301 0.000 2.777 1135 T HA -0.212 4.142 4.350 0.006 0.000 0.266 1135 T C 1.704 176.320 174.700 -0.141 0.000 1.040 1135 T CA 1.530 63.492 62.100 -0.230 0.000 1.141 1135 T CB -0.294 68.397 68.868 -0.296 0.000 0.868 1135 T HN 0.506 nan 8.240 nan 0.000 0.444 1136 Q N 1.210 120.924 119.800 -0.143 0.000 2.030 1136 Q HA -0.220 4.124 4.340 0.006 0.000 0.204 1136 Q C 2.278 178.236 176.000 -0.070 0.000 0.986 1136 Q CA 2.001 57.747 55.803 -0.095 0.000 0.843 1136 Q CB -0.163 28.518 28.738 -0.095 0.000 0.904 1136 Q HN 0.775 nan 8.270 nan 0.000 0.420 1137 E N -0.852 119.304 120.200 -0.074 0.000 2.299 1137 E HA -0.016 4.338 4.350 0.006 0.000 0.193 1137 E C 1.686 178.266 176.600 -0.034 0.000 0.998 1137 E CA 0.640 57.011 56.400 -0.048 0.000 0.851 1137 E CB -0.060 29.613 29.700 -0.045 0.000 0.795 1137 E HN 0.408 nan 8.360 nan 0.000 0.492 1138 A N 1.818 124.614 122.820 -0.041 0.000 2.066 1138 A HA -0.012 4.312 4.320 0.006 0.000 0.218 1138 A C 1.235 178.813 177.584 -0.009 0.000 1.157 1138 A CA 0.381 52.408 52.037 -0.017 0.000 0.670 1138 A CB -0.206 18.785 19.000 -0.015 0.000 0.804 1138 A HN 0.124 nan 8.150 nan 0.000 0.453 1139 R N -0.378 120.109 120.500 -0.021 0.000 3.641 1139 R HA -0.177 4.167 4.340 0.006 0.000 0.286 1139 R C -0.245 176.058 176.300 0.005 0.000 1.153 1139 R CA 1.504 57.598 56.100 -0.011 0.000 0.775 1139 R CB -2.270 28.027 30.300 -0.004 0.000 1.215 1139 R HN 0.989 nan 8.270 nan 0.000 0.474 1140 E N -2.086 118.117 120.200 0.005 0.000 2.454 1140 E HA 0.303 4.657 4.350 0.006 0.000 0.279 1140 E C -1.066 175.554 176.600 0.032 0.000 1.029 1140 E CA -1.038 55.383 56.400 0.035 0.000 0.831 1140 E CB 0.854 30.586 29.700 0.054 0.000 1.405 1140 E HN 0.176 nan 8.360 nan 0.000 0.463 1141 H N 0.789 119.834 119.070 -0.041 0.000 2.848 1141 H HA 0.344 4.904 4.556 0.007 0.000 0.317 1141 H C -0.923 174.352 175.328 -0.088 0.000 1.046 1141 H CA 0.205 56.190 56.048 -0.104 0.000 1.470 1141 H CB 0.407 30.063 29.762 -0.176 0.000 1.483 1141 H HN 0.325 nan 8.280 nan 0.000 0.548 1142 L N 6.251 127.146 121.223 -0.546 0.000 2.322 1142 L HA 0.295 4.639 4.340 0.006 0.000 0.281 1142 L C -0.663 175.990 176.870 -0.361 0.000 1.014 1142 L CA -0.983 53.727 54.840 -0.216 0.000 0.815 1142 L CB 1.071 43.180 42.059 0.084 0.000 1.247 1142 L HN 0.638 nan 8.230 nan 0.000 0.421 1143 Y N 2.397 122.676 120.300 -0.035 0.000 2.299 1143 Y HA 0.312 4.866 4.550 0.006 0.000 0.326 1143 Y C 0.124 175.916 175.900 -0.180 0.000 1.164 1143 Y CA -0.471 57.606 58.100 -0.039 0.000 1.234 1143 Y CB 1.327 39.787 38.460 0.001 0.000 1.219 1143 Y HN 0.352 nan 8.280 nan 0.000 0.497 1144 L N 5.252 126.289 121.223 -0.310 0.000 2.281 1144 L HA 0.587 4.931 4.340 0.006 0.000 0.285 1144 L C -0.585 176.052 176.870 -0.387 0.000 1.074 1144 L CA -0.563 53.779 54.840 -0.830 0.000 0.817 1144 L CB 0.345 41.742 42.059 -1.104 0.000 1.168 1144 L HN 0.444 nan 8.230 nan 0.000 0.434 1145 V N 3.710 123.373 119.914 -0.417 0.000 2.769 1145 V HA 0.659 4.782 4.120 0.006 0.000 0.312 1145 V C -0.977 174.769 176.094 -0.579 0.000 1.061 1145 V CA -0.967 61.058 62.300 -0.457 0.000 0.931 1145 V CB 1.804 33.300 31.823 -0.545 0.000 1.010 1145 V HN 0.773 nan 8.190 nan 0.000 0.433 1146 L N 4.386 125.165 121.223 -0.740 0.000 2.294 1146 L HA 0.692 5.035 4.340 0.006 0.000 0.283 1146 L C -0.652 175.670 176.870 -0.913 0.000 1.015 1146 L CA -0.218 53.997 54.840 -1.041 0.000 0.831 1146 L CB 0.706 42.002 42.059 -1.272 0.000 1.217 1146 L HN 0.662 nan 8.230 nan 0.000 0.420 1147 F N 4.264 123.885 119.950 -0.548 0.000 2.496 1147 F HA 0.167 4.697 4.527 0.005 0.000 0.344 1147 F C 0.661 176.220 175.800 -0.403 0.000 1.155 1147 F CA 0.422 58.225 58.000 -0.328 0.000 1.302 1147 F CB 0.262 39.114 39.000 -0.245 0.000 1.159 1147 F HN 0.381 nan 8.300 nan 0.000 0.595 1148 F N 0.883 120.945 119.950 0.187 0.000 2.777 1148 F HA 0.105 4.637 4.527 0.007 0.000 0.291 1148 F C 0.619 176.549 175.800 0.217 0.000 1.187 1148 F CA -0.848 57.205 58.000 0.089 0.000 1.406 1148 F CB -1.161 37.836 39.000 -0.005 0.000 0.982 1148 F HN 0.317 nan 8.300 nan 0.000 0.509 1149 D N -1.804 118.797 120.400 0.334 0.000 2.398 1149 D HA -0.002 4.642 4.640 0.006 0.000 0.247 1149 D C 1.006 177.365 176.300 0.099 0.000 1.227 1149 D CA -0.309 53.815 54.000 0.207 0.000 0.980 1149 D CB 0.494 41.220 40.800 -0.124 0.000 1.106 1149 D HN -0.119 nan 8.370 nan 0.000 0.493 1150 N N -0.082 118.660 118.700 0.071 0.000 2.104 1150 N HA -0.138 4.606 4.740 0.006 0.000 0.190 1150 N C 1.218 176.735 175.510 0.011 0.000 1.024 1150 N CA 1.100 54.178 53.050 0.047 0.000 0.853 1150 N CB -0.168 38.342 38.487 0.038 0.000 1.008 1150 N HN 0.490 nan 8.380 nan 0.000 0.424 1151 K N 0.376 120.765 120.400 -0.017 0.000 2.459 1151 K HA 0.144 4.468 4.320 0.006 0.000 0.193 1151 K C -0.336 176.230 176.600 -0.057 0.000 1.030 1151 K CA -0.117 56.154 56.287 -0.027 0.000 1.026 1151 K CB 0.395 32.877 32.500 -0.030 0.000 0.809 1151 K HN -0.029 nan 8.250 nan 0.000 0.504 1152 R N 1.614 122.057 120.500 -0.094 0.000 3.079 1152 R HA -0.110 4.234 4.340 0.006 0.000 0.254 1152 R C -0.178 175.944 176.300 -0.298 0.000 0.900 1152 R CA 1.010 56.979 56.100 -0.218 0.000 0.641 1152 R CB -2.921 27.232 30.300 -0.245 0.000 1.307 1152 R HN 0.483 nan 8.270 nan 0.000 0.477 1153 T N -2.511 111.931 114.554 -0.186 0.000 2.874 1153 T HA 0.647 5.001 4.350 0.006 0.000 0.281 1153 T C 0.376 174.986 174.700 -0.150 0.000 0.994 1153 T CA -0.679 61.374 62.100 -0.078 0.000 1.015 1153 T CB 1.497 70.374 68.868 0.016 0.000 1.028 1153 T HN 0.367 nan 8.240 nan 0.000 0.523 1154 W N -0.146 121.158 121.300 0.007 0.000 2.719 1154 W HA 0.727 5.388 4.660 0.003 0.000 0.352 1154 W C 0.208 176.681 176.519 -0.076 0.000 1.085 1154 W CA -0.692 56.568 57.345 -0.141 0.000 1.187 1154 W CB 1.427 30.775 29.460 -0.187 0.000 1.417 1154 W HN 0.565 nan 8.180 nan 0.000 0.557 1155 Q N 0.034 119.828 119.800 -0.010 0.000 2.590 1155 Q HA 0.290 4.634 4.340 0.006 0.000 0.295 1155 Q C -2.005 173.887 176.000 -0.179 0.000 0.973 1155 Q CA -0.981 54.845 55.803 0.038 0.000 0.768 1155 Q CB 2.449 31.291 28.738 0.173 0.000 1.479 1155 Q HN 0.679 nan 8.270 nan 0.000 0.419 1156 W N 1.909 123.238 121.300 0.049 0.000 2.475 1156 W HA 0.675 5.337 4.660 0.004 0.000 0.320 1156 W C -0.635 175.906 176.519 0.037 0.000 1.022 1156 W CA -0.167 57.188 57.345 0.018 0.000 1.240 1156 W CB 0.993 30.444 29.460 -0.016 0.000 1.328 1156 W HN 0.262 nan 8.180 nan 0.000 0.439 1157 L N 5.851 127.220 121.223 0.243 0.000 2.422 1157 L HA 0.594 4.938 4.340 0.006 0.000 0.264 1157 L C -2.110 174.914 176.870 0.256 0.000 0.984 1157 L CA -2.332 52.634 54.840 0.210 0.000 0.819 1157 L CB 2.753 44.907 42.059 0.158 0.000 1.330 1157 L HN 0.047 nan 8.230 nan 0.000 0.410 1158 P HA 0.148 nan 4.420 nan 0.000 0.276 1158 P C -0.043 177.443 177.300 0.310 0.000 1.261 1158 P CA -0.612 62.644 63.100 0.260 0.000 0.800 1158 P CB 0.668 32.472 31.700 0.172 0.000 1.066 1159 R N 0.017 120.749 120.500 0.386 0.000 2.159 1159 R HA -0.107 4.237 4.340 0.006 0.000 0.237 1159 R C 1.347 177.728 176.300 0.136 0.000 1.131 1159 R CA 2.266 58.521 56.100 0.258 0.000 0.982 1159 R CB -1.950 28.533 30.300 0.305 0.000 0.868 1159 R HN 0.472 nan 8.270 nan 0.000 0.453 1160 T N -1.604 113.033 114.554 0.140 0.000 3.072 1160 T HA 0.083 4.437 4.350 0.006 0.000 0.266 1160 T C 1.270 176.031 174.700 0.101 0.000 1.127 1160 T CA 0.647 62.809 62.100 0.103 0.000 1.107 1160 T CB 0.065 68.989 68.868 0.094 0.000 0.910 1160 T HN 0.363 nan 8.240 nan 0.000 0.513 1161 K N 0.530 121.002 120.400 0.119 0.000 2.372 1161 K HA 0.379 4.703 4.320 0.006 0.000 0.200 1161 K C -0.154 176.522 176.600 0.127 0.000 1.022 1161 K CA -0.041 56.322 56.287 0.127 0.000 1.125 1161 K CB 0.307 32.894 32.500 0.145 0.000 0.855 1161 K HN 0.384 nan 8.250 nan 0.000 0.524 1162 L N 0.633 121.912 121.223 0.092 0.000 2.362 1162 L HA 0.582 4.926 4.340 0.006 0.000 0.271 1162 L C -0.910 176.005 176.870 0.075 0.000 1.002 1162 L CA -1.142 53.739 54.840 0.067 0.000 0.818 1162 L CB 2.226 44.255 42.059 -0.050 0.000 1.298 1162 L HN -0.283 nan 8.230 nan 0.000 0.420 1163 V N 3.160 123.153 119.914 0.131 0.000 2.932 1163 V HA 0.523 4.647 4.120 0.006 0.000 0.307 1163 V C -2.499 173.704 176.094 0.183 0.000 1.147 1163 V CA -1.947 60.435 62.300 0.136 0.000 0.951 1163 V CB 3.258 35.166 31.823 0.143 0.000 1.031 1163 V HN 0.482 nan 8.190 nan 0.000 0.426 1164 P HA 0.183 nan 4.420 nan 0.000 0.264 1164 P C -1.041 176.376 177.300 0.194 0.000 1.183 1164 P CA 0.365 63.526 63.100 0.102 0.000 0.763 1164 P CB 0.379 32.121 31.700 0.071 0.000 0.807 1165 L N 2.157 123.413 121.223 0.056 0.000 2.334 1165 L HA 0.645 4.989 4.340 0.006 0.000 0.276 1165 L C 0.983 177.858 176.870 0.008 0.000 1.014 1165 L CA 0.039 54.868 54.840 -0.018 0.000 0.815 1165 L CB 1.019 42.766 42.059 -0.520 0.000 1.268 1165 L HN 0.675 nan 8.230 nan 0.000 0.428 1166 G N 2.910 111.791 108.800 0.135 0.000 2.148 1166 G HA2 -0.227 3.737 3.960 0.006 0.000 0.254 1166 G HA3 -0.227 3.737 3.960 0.006 0.000 0.254 1166 G C 0.254 175.197 174.900 0.072 0.000 0.981 1166 G CA 0.396 45.538 45.100 0.069 0.000 0.670 1166 G HN 0.557 nan 8.290 nan 0.000 0.528 1167 V N -0.421 119.556 119.914 0.105 0.000 2.806 1167 V HA 0.287 4.411 4.120 0.006 0.000 0.239 1167 V C 1.098 177.242 176.094 0.083 0.000 1.113 1167 V CA 1.190 63.535 62.300 0.075 0.000 1.137 1167 V CB 0.420 32.285 31.823 0.068 0.000 0.865 1167 V HN 0.471 nan 8.190 nan 0.000 0.482 1168 N N 0.543 119.309 118.700 0.110 0.000 2.479 1168 N HA 0.215 4.959 4.740 0.006 0.000 0.261 1168 N C 0.568 176.139 175.510 0.101 0.000 0.979 1168 N CA -0.087 53.015 53.050 0.086 0.000 0.930 1168 N CB 2.202 40.732 38.487 0.072 0.000 1.172 1168 N HN 0.283 nan 8.380 nan 0.000 0.499 1169 Q N 1.499 121.345 119.800 0.078 0.000 2.124 1169 Q HA -0.122 4.221 4.340 0.006 0.000 0.202 1169 Q C 0.380 176.403 176.000 0.038 0.000 0.977 1169 Q CA 1.429 57.277 55.803 0.075 0.000 0.850 1169 Q CB 0.273 29.044 28.738 0.055 0.000 0.901 1169 Q HN 0.590 nan 8.270 nan 0.000 0.429 1170 D N 0.462 120.873 120.400 0.019 0.000 2.144 1170 D HA -0.130 4.513 4.640 0.006 0.000 0.200 1170 D C 1.791 178.070 176.300 -0.034 0.000 0.978 1170 D CA 0.634 54.628 54.000 -0.010 0.000 0.833 1170 D CB -0.097 40.697 40.800 -0.010 0.000 0.961 1170 D HN 0.102 nan 8.370 nan 0.000 0.470 1171 L N 1.113 122.327 121.223 -0.016 0.000 2.017 1171 L HA -0.155 4.188 4.340 0.006 0.000 0.208 1171 L C 1.411 178.211 176.870 -0.117 0.000 1.073 1171 L CA 1.802 56.608 54.840 -0.057 0.000 0.745 1171 L CB -0.393 41.666 42.059 -0.001 0.000 0.894 1171 L HN -0.170 nan 8.230 nan 0.000 0.432 1172 D N -0.279 120.142 120.400 0.034 0.000 2.123 1172 D HA -0.238 4.405 4.640 0.006 0.000 0.196 1172 D C 2.097 178.307 176.300 -0.150 0.000 0.992 1172 D CA 1.411 55.471 54.000 0.101 0.000 0.833 1172 D CB -0.162 40.831 40.800 0.321 0.000 0.954 1172 D HN 0.404 nan 8.370 nan 0.000 0.455 1173 K N 0.915 121.244 120.400 -0.118 0.000 2.032 1173 K HA -0.186 4.138 4.320 0.006 0.000 0.209 1173 K C 1.836 178.325 176.600 -0.185 0.000 1.048 1173 K CA 1.290 57.492 56.287 -0.142 0.000 0.927 1173 K CB 0.067 32.515 32.500 -0.086 0.000 0.712 1173 K HN 0.133 nan 8.250 nan 0.000 0.441 1174 E N 0.332 120.417 120.200 -0.192 0.000 2.058 1174 E HA -0.190 4.164 4.350 0.006 0.000 0.194 1174 E C 2.016 178.433 176.600 -0.304 0.000 0.997 1174 E CA 1.130 57.407 56.400 -0.205 0.000 0.801 1174 E CB 0.048 29.644 29.700 -0.173 0.000 0.746 1174 E HN 0.182 nan 8.360 nan 0.000 0.450 1175 K N 0.489 120.574 120.400 -0.524 0.000 2.097 1175 K HA -0.072 4.252 4.320 0.006 0.000 0.206 1175 K C 1.974 178.236 176.600 -0.563 0.000 1.049 1175 K CA 1.138 56.954 56.287 -0.784 0.000 0.933 1175 K CB -0.293 31.073 32.500 -1.891 0.000 0.717 1175 K HN 0.254 nan 8.250 nan 0.000 0.442 1176 M N 0.385 119.731 119.600 -0.423 0.000 2.460 1176 M HA -0.046 4.438 4.480 0.006 0.000 0.263 1176 M C 1.688 177.912 176.300 -0.128 0.000 1.071 1176 M CA 0.943 56.130 55.300 -0.189 0.000 1.096 1176 M CB -0.169 32.340 32.600 -0.151 0.000 1.408 1176 M HN -0.009 nan 8.290 nan 0.000 0.463 1177 L N -0.595 120.542 121.223 -0.145 0.000 2.552 1177 L HA -0.073 4.271 4.340 0.006 0.000 0.227 1177 L C 1.879 178.704 176.870 -0.076 0.000 1.146 1177 L CA 0.461 55.244 54.840 -0.094 0.000 0.858 1177 L CB -0.431 41.573 42.059 -0.091 0.000 0.969 1177 L HN 0.309 nan 8.230 nan 0.000 0.451 1178 E N 0.669 120.814 120.200 -0.092 0.000 2.150 1178 E HA -0.062 4.292 4.350 0.006 0.000 0.193 1178 E C 1.301 177.893 176.600 -0.013 0.000 0.985 1178 E CA 0.405 56.771 56.400 -0.056 0.000 0.814 1178 E CB -0.124 29.538 29.700 -0.063 0.000 0.752 1178 E HN 0.459 nan 8.360 nan 0.000 0.466 1179 G N 1.572 110.375 108.800 0.005 0.000 2.265 1179 G HA2 -0.142 3.821 3.960 0.006 0.000 0.240 1179 G HA3 -0.142 3.821 3.960 0.006 0.000 0.240 1179 G C 0.721 175.626 174.900 0.009 0.000 1.270 1179 G CA -0.120 44.997 45.100 0.029 0.000 0.901 1179 G HN 0.269 nan 8.290 nan 0.000 0.507 1180 R N 1.186 121.692 120.500 0.009 0.000 2.210 1180 R HA 0.190 4.534 4.340 0.006 0.000 0.203 1180 R C 0.434 176.733 176.300 -0.001 0.000 1.010 1180 R CA 0.351 56.450 56.100 -0.003 0.000 1.008 1180 R CB 0.286 30.580 30.300 -0.010 0.000 0.923 1180 R HN 0.349 nan 8.270 nan 0.000 0.469 1181 K N 0.050 120.454 120.400 0.008 0.000 2.340 1181 K HA 0.216 4.540 4.320 0.006 0.000 0.244 1181 K C 0.306 176.914 176.600 0.014 0.000 0.973 1181 K CA -0.382 55.910 56.287 0.008 0.000 0.828 1181 K CB 2.144 34.649 32.500 0.008 0.000 1.226 1181 K HN -0.149 nan 8.250 nan 0.000 0.437 1182 S N 1.124 116.830 115.700 0.011 0.000 2.382 1182 S HA -0.154 4.319 4.470 0.006 0.000 0.228 1182 S C 1.456 176.069 174.600 0.022 0.000 1.027 1182 S CA 2.062 60.269 58.200 0.012 0.000 0.991 1182 S CB -0.303 62.901 63.200 0.007 0.000 0.823 1182 S HN 0.750 nan 8.310 nan 0.000 0.469 1183 N N 1.904 120.619 118.700 0.025 0.000 2.223 1183 N HA -0.097 4.647 4.740 0.006 0.000 0.185 1183 N C 1.749 177.291 175.510 0.054 0.000 1.016 1183 N CA 1.490 54.561 53.050 0.035 0.000 0.863 1183 N CB -0.849 37.657 38.487 0.032 0.000 0.983 1183 N HN 0.517 nan 8.380 nan 0.000 0.429 1184 I N 0.622 121.227 120.570 0.059 0.000 2.252 1184 I HA -0.118 4.056 4.170 0.006 0.000 0.245 1184 I C 2.723 178.892 176.117 0.088 0.000 1.102 1184 I CA 0.802 62.157 61.300 0.091 0.000 1.385 1184 I CB -0.173 37.879 38.000 0.086 0.000 1.064 1184 I HN 0.023 nan 8.210 nan 0.000 0.414 1185 R N 0.923 121.455 120.500 0.052 0.000 2.096 1185 R HA -0.147 4.197 4.340 0.006 0.000 0.235 1185 R C 2.262 178.583 176.300 0.035 0.000 1.127 1185 R CA 1.272 57.393 56.100 0.036 0.000 0.968 1185 R CB -0.190 30.118 30.300 0.013 0.000 0.861 1185 R HN 0.364 nan 8.270 nan 0.000 0.440 1186 K N -0.168 120.254 120.400 0.037 0.000 2.103 1186 K HA -0.057 4.267 4.320 0.006 0.000 0.204 1186 K C 2.223 178.853 176.600 0.050 0.000 1.052 1186 K CA 1.162 57.469 56.287 0.032 0.000 0.945 1186 K CB -0.134 32.380 32.500 0.025 0.000 0.722 1186 K HN 0.011 nan 8.250 nan 0.000 0.443 1187 S N 0.872 116.620 115.700 0.081 0.000 2.370 1187 S HA -0.131 4.343 4.470 0.006 0.000 0.226 1187 S C 2.032 176.684 174.600 0.088 0.000 1.033 1187 S CA 1.224 59.501 58.200 0.129 0.000 1.011 1187 S CB -0.178 63.144 63.200 0.203 0.000 0.852 1187 S HN 0.071 nan 8.310 nan 0.000 0.457 1188 V N 1.567 121.501 119.914 0.033 0.000 2.358 1188 V HA -0.177 3.947 4.120 0.006 0.000 0.246 1188 V C 2.627 178.711 176.094 -0.016 0.000 1.047 1188 V CA 2.110 64.342 62.300 -0.113 0.000 1.035 1188 V CB -0.906 30.906 31.823 -0.018 0.000 0.658 1188 V HN 0.542 nan 8.190 nan 0.000 0.452 1189 Q N -0.410 119.411 119.800 0.034 0.000 2.096 1189 Q HA -0.192 4.152 4.340 0.006 0.000 0.204 1189 Q C 2.203 178.260 176.000 0.096 0.000 0.982 1189 Q CA 1.964 57.808 55.803 0.067 0.000 0.850 1189 Q CB -0.288 28.470 28.738 0.033 0.000 0.901 1189 Q HN 0.585 nan 8.270 nan 0.000 0.422 1190 I N 0.345 120.950 120.570 0.058 0.000 2.226 1190 I HA -0.274 3.900 4.170 0.006 0.000 0.245 1190 I C 2.369 178.540 176.117 0.090 0.000 1.100 1190 I CA 0.958 62.299 61.300 0.067 0.000 1.374 1190 I CB -0.370 37.664 38.000 0.056 0.000 1.057 1190 I HN 0.185 nan 8.210 nan 0.000 0.413 1191 A N -0.037 122.810 122.820 0.046 0.000 1.933 1191 A HA -0.278 4.046 4.320 0.006 0.000 0.218 1191 A C 2.289 179.802 177.584 -0.118 0.000 1.175 1191 A CA 1.482 53.529 52.037 0.017 0.000 0.628 1191 A CB -0.995 17.934 19.000 -0.119 0.000 0.814 1191 A HN 0.518 nan 8.150 nan 0.000 0.444 1192 Y N -0.232 119.937 120.300 -0.218 0.000 2.181 1192 Y HA -0.260 4.293 4.550 0.006 0.000 0.288 1192 Y C 2.351 178.122 175.900 -0.216 0.000 1.146 1192 Y CA 2.339 60.273 58.100 -0.276 0.000 1.164 1192 Y CB -0.646 37.734 38.460 -0.134 0.000 0.982 1192 Y HN 0.603 nan 8.280 nan 0.000 0.515 1193 H N 0.064 119.081 119.070 -0.089 0.000 2.319 1193 H HA -0.160 4.400 4.556 0.006 0.000 0.297 1193 H C 2.224 177.392 175.328 -0.267 0.000 1.097 1193 H CA 2.204 58.164 56.048 -0.146 0.000 1.285 1193 H CB 0.040 29.782 29.762 -0.033 0.000 1.368 1193 H HN 0.051 nan 8.280 nan 0.000 0.495 1194 R N 0.296 120.675 120.500 -0.201 0.000 2.096 1194 R HA -0.033 4.311 4.340 0.006 0.000 0.235 1194 R C 2.520 178.350 176.300 -0.783 0.000 1.127 1194 R CA 1.041 56.951 56.100 -0.318 0.000 0.968 1194 R CB -1.134 29.118 30.300 -0.079 0.000 0.861 1194 R HN 0.508 nan 8.270 nan 0.000 0.440 1195 A N 1.230 123.328 122.820 -1.203 0.000 1.877 1195 A HA -0.095 4.229 4.320 0.006 0.000 0.216 1195 A C 2.358 179.487 177.584 -0.759 0.000 1.186 1195 A CA 1.139 52.285 52.037 -1.486 0.000 0.620 1195 A CB -0.551 17.718 19.000 -1.218 0.000 0.822 1195 A HN 0.194 nan 8.150 nan 0.000 0.443 1196 L N -0.954 119.849 121.223 -0.699 0.000 2.217 1196 L HA -0.193 4.151 4.340 0.006 0.000 0.211 1196 L C 2.806 179.453 176.870 -0.372 0.000 1.107 1196 L CA 1.108 55.648 54.840 -0.499 0.000 0.783 1196 L CB -0.645 41.113 42.059 -0.502 0.000 0.919 1196 L HN 0.522 nan 8.230 nan 0.000 0.442 1197 Q N -0.668 118.881 119.800 -0.420 0.000 2.084 1197 Q HA -0.273 4.071 4.340 0.006 0.000 0.202 1197 Q C 2.079 177.976 176.000 -0.171 0.000 0.978 1197 Q CA 1.926 57.552 55.803 -0.295 0.000 0.844 1197 Q CB -0.238 28.327 28.738 -0.287 0.000 0.898 1197 Q HN 0.554 nan 8.270 nan 0.000 0.426 1198 H N 0.744 119.676 119.070 -0.231 0.000 2.290 1198 H HA -0.117 4.443 4.556 0.006 0.000 0.298 1198 H C 2.166 177.447 175.328 -0.079 0.000 1.087 1198 H CA 2.021 58.015 56.048 -0.090 0.000 1.291 1198 H CB 0.061 29.824 29.762 0.001 0.000 1.369 1198 H HN 0.019 nan 8.280 nan 0.000 0.492 1199 R N -0.067 120.379 120.500 -0.089 0.000 2.091 1199 R HA -0.130 4.214 4.340 0.006 0.000 0.238 1199 R C 2.299 178.500 176.300 -0.165 0.000 1.136 1199 R CA 1.707 57.741 56.100 -0.111 0.000 0.959 1199 R CB -0.223 30.018 30.300 -0.098 0.000 0.856 1199 R HN 0.333 nan 8.270 nan 0.000 0.437 1200 S N 0.444 116.044 115.700 -0.167 0.000 2.382 1200 S HA -0.095 4.379 4.470 0.006 0.000 0.228 1200 S C 1.633 176.149 174.600 -0.140 0.000 1.027 1200 S CA 1.303 59.417 58.200 -0.143 0.000 0.991 1200 S CB -0.034 63.082 63.200 -0.139 0.000 0.823 1200 S HN 0.388 nan 8.310 nan 0.000 0.469 1201 K N 0.683 120.988 120.400 -0.160 0.000 2.057 1201 K HA 0.012 4.335 4.320 0.006 0.000 0.206 1201 K C 2.033 178.544 176.600 -0.148 0.000 1.050 1201 K CA 0.998 57.204 56.287 -0.134 0.000 0.935 1201 K CB -0.314 32.115 32.500 -0.118 0.000 0.715 1201 K HN 0.155 nan 8.250 nan 0.000 0.439 1202 V N 1.876 121.658 119.914 -0.219 0.000 2.343 1202 V HA -0.253 3.871 4.120 0.006 0.000 0.247 1202 V C 2.100 178.059 176.094 -0.225 0.000 1.051 1202 V CA 1.723 63.908 62.300 -0.191 0.000 1.036 1202 V CB -0.448 31.269 31.823 -0.178 0.000 0.654 1202 V HN 0.351 nan 8.190 nan 0.000 0.451 1203 Q N -0.105 119.576 119.800 -0.198 0.000 2.297 1203 Q HA 0.088 4.432 4.340 0.006 0.000 0.204 1203 Q C 1.329 177.239 176.000 -0.150 0.000 0.962 1203 Q CA 0.790 56.479 55.803 -0.191 0.000 0.879 1203 Q CB -0.119 28.534 28.738 -0.142 0.000 0.947 1203 Q HN 0.714 nan 8.270 nan 0.000 0.462 1204 G N 0.000 108.727 108.800 -0.122 0.000 5.446 1204 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 1204 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 1204 G CA 0.000 45.047 45.100 -0.088 0.000 0.502 1204 G HN 0.000 nan 8.290 nan 0.000 0.925