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 2x4x_1_A 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 0.000 176.336 176.300 0.060 0.000 2.045 1080 D CA 0.000 54.030 54.000 0.050 0.000 0.868 1080 D CB 0.000 40.823 40.800 0.039 0.000 0.688 1081 S N 1.619 117.351 115.700 0.053 0.000 2.592 1081 S HA 0.575 5.046 4.470 0.002 0.000 0.271 1081 S C -2.613 172.035 174.600 0.081 0.000 1.326 1081 S CA -0.692 57.542 58.200 0.057 0.000 1.024 1081 S CB 0.892 64.119 63.200 0.045 0.000 0.921 1081 S HN 0.056 nan 8.310 nan 0.000 0.527 1082 P HA 0.319 nan 4.420 nan 0.000 0.269 1082 P C -0.959 176.421 177.300 0.132 0.000 1.209 1082 P CA -0.419 62.780 63.100 0.164 0.000 0.776 1082 P CB 0.287 32.058 31.700 0.119 0.000 0.876 1083 L N 2.678 124.002 121.223 0.168 0.000 2.331 1083 L HA 0.497 4.838 4.340 0.002 0.000 0.268 1083 L C 0.374 177.340 176.870 0.159 0.000 1.015 1083 L CA -0.215 54.659 54.840 0.057 0.000 0.807 1083 L CB 0.714 42.664 42.059 -0.183 0.000 1.293 1083 L HN 0.288 nan 8.230 nan 0.000 0.451 1084 D N -0.063 120.391 120.400 0.089 0.000 2.269 1084 D HA 0.558 5.199 4.640 0.002 0.000 0.244 1084 D C -0.341 176.004 176.300 0.076 0.000 0.992 1084 D CA -0.428 53.633 54.000 0.101 0.000 0.894 1084 D CB 1.878 42.720 40.800 0.069 0.000 1.248 1084 D HN 0.622 nan 8.370 nan 0.000 0.468 1085 A N 1.132 123.995 122.820 0.072 0.000 2.531 1085 A HA 0.249 4.570 4.320 0.002 0.000 0.236 1085 A C 1.223 178.781 177.584 -0.043 0.000 1.062 1085 A CA 0.175 52.224 52.037 0.021 0.000 0.760 1085 A CB -0.334 18.672 19.000 0.011 0.000 0.995 1085 A HN 0.798 nan 8.150 nan 0.000 0.501 1086 L N -0.708 120.468 121.223 -0.079 0.000 4.937 1086 L HA -0.201 4.140 4.340 0.002 0.000 0.422 1086 L C -0.363 176.489 176.870 -0.029 0.000 1.059 1086 L CA 0.533 55.307 54.840 -0.110 0.000 1.111 1086 L CB -2.132 39.739 42.059 -0.312 0.000 2.033 1086 L HN 0.671 nan 8.230 nan 0.000 0.708 1087 D N 1.337 121.724 120.400 -0.021 0.000 2.414 1087 D HA 0.465 5.106 4.640 0.002 0.000 0.242 1087 D C 0.440 176.721 176.300 -0.032 0.000 1.129 1087 D CA -0.011 53.984 54.000 -0.009 0.000 0.885 1087 D CB 0.892 41.679 40.800 -0.023 0.000 1.198 1087 D HN 0.119 nan 8.370 nan 0.000 0.437 1088 L N 1.799 123.010 121.223 -0.020 0.000 2.349 1088 L HA 0.376 4.717 4.340 0.002 0.000 0.275 1088 L C 0.244 177.059 176.870 -0.091 0.000 1.115 1088 L CA -0.514 54.293 54.840 -0.054 0.000 0.820 1088 L CB 0.789 42.795 42.059 -0.088 0.000 1.135 1088 L HN 0.163 nan 8.230 nan 0.000 0.445 1089 V N -1.135 118.706 119.914 -0.122 0.000 3.114 1089 V HA 0.494 4.616 4.120 0.002 0.000 0.308 1089 V C -1.347 174.659 176.094 -0.145 0.000 1.168 1089 V CA -1.138 61.105 62.300 -0.094 0.000 1.015 1089 V CB 1.622 33.406 31.823 -0.065 0.000 1.050 1089 V HN 0.659 nan 8.190 nan 0.000 0.433 1090 W N 1.626 122.959 121.300 0.054 0.000 2.345 1090 W HA 0.729 5.390 4.660 0.001 0.000 0.308 1090 W C 0.420 176.998 176.519 0.099 0.000 1.273 1090 W CA 0.269 57.669 57.345 0.092 0.000 1.243 1090 W CB 1.287 30.788 29.460 0.068 0.000 1.260 1090 W HN 0.956 nan 8.180 nan 0.000 0.509 1091 A N 3.953 127.001 122.820 0.380 0.000 2.304 1091 A HA 0.605 4.926 4.320 0.002 0.000 0.314 1091 A C -0.984 176.845 177.584 0.409 0.000 1.187 1091 A CA -0.965 51.258 52.037 0.310 0.000 0.810 1091 A CB 1.009 20.110 19.000 0.169 0.000 1.183 1091 A HN 0.417 nan 8.150 nan 0.000 0.487 1092 K N 2.050 122.630 120.400 0.299 0.000 2.263 1092 K HA 0.554 4.875 4.320 0.002 0.000 0.272 1092 K C -1.110 175.644 176.600 0.256 0.000 1.033 1092 K CA -0.133 56.315 56.287 0.268 0.000 0.884 1092 K CB 0.401 33.015 32.500 0.190 0.000 1.107 1092 K HN 0.638 nan 8.250 nan 0.000 0.460 1093 C N 3.587 123.054 119.300 0.278 0.000 2.397 1093 C HA 0.502 4.963 4.460 0.002 0.000 0.343 1093 C C -0.052 175.060 174.990 0.204 0.000 1.188 1093 C CA -0.958 58.218 59.018 0.263 0.000 1.992 1093 C CB 0.981 28.916 27.740 0.325 0.000 2.358 1093 C HN 0.916 nan 8.230 nan 0.000 0.518 1094 R N 0.983 121.566 120.500 0.138 0.000 2.502 1094 R HA 0.336 4.677 4.340 0.002 0.000 0.292 1094 R C 1.272 177.551 176.300 -0.034 0.000 0.998 1094 R CA 1.569 57.702 56.100 0.055 0.000 1.056 1094 R CB -0.244 30.076 30.300 0.034 0.000 0.939 1094 R HN 1.202 nan 8.270 nan 0.000 0.411 1095 G N 2.960 111.730 108.800 -0.051 0.000 2.347 1095 G HA2 -0.331 3.630 3.960 0.002 0.000 0.247 1095 G HA3 -0.331 3.630 3.960 0.002 0.000 0.247 1095 G C -0.460 174.344 174.900 -0.160 0.000 1.037 1095 G CA 0.435 45.444 45.100 -0.152 0.000 0.622 1095 G HN 0.615 nan 8.290 nan 0.000 0.521 1096 Y N 2.255 122.560 120.300 0.009 0.000 2.335 1096 Y HA 0.574 5.125 4.550 0.001 0.000 0.323 1096 Y C -1.583 174.351 175.900 0.057 0.000 1.224 1096 Y CA -2.150 55.957 58.100 0.012 0.000 1.241 1096 Y CB 0.927 39.360 38.460 -0.045 0.000 1.235 1096 Y HN 0.036 nan 8.280 nan 0.000 0.492 1097 P HA 0.129 nan 4.420 nan 0.000 0.274 1097 P C -0.699 176.758 177.300 0.263 0.000 1.256 1097 P CA -0.595 62.621 63.100 0.193 0.000 0.795 1097 P CB 0.557 32.349 31.700 0.154 0.000 1.038 1098 S N 0.029 115.862 115.700 0.221 0.000 2.558 1098 S HA 0.062 4.533 4.470 0.002 0.000 0.293 1098 S C -0.480 174.467 174.600 0.578 0.000 1.292 1098 S CA 0.627 59.041 58.200 0.357 0.000 1.063 1098 S CB -0.668 62.671 63.200 0.231 0.000 0.831 1098 S HN 0.374 nan 8.310 nan 0.000 0.499 1099 Y N 3.249 123.834 120.300 0.475 0.000 2.421 1099 Y HA 0.386 4.937 4.550 0.001 0.000 0.339 1099 Y C -2.695 173.370 175.900 0.275 0.000 0.996 1099 Y CA -2.359 55.949 58.100 0.347 0.000 1.046 1099 Y CB 1.618 40.140 38.460 0.104 0.000 1.226 1099 Y HN 0.428 nan 8.280 nan 0.000 0.445 1100 P HA 0.291 nan 4.420 nan 0.000 0.265 1100 P C -1.241 176.226 177.300 0.279 0.000 1.193 1100 P CA 0.559 63.547 63.100 -0.186 0.000 0.765 1100 P CB 0.700 32.177 31.700 -0.372 0.000 0.823 1101 A N 2.907 125.805 122.820 0.131 0.000 2.599 1101 A HA 0.713 5.034 4.320 0.002 0.000 0.290 1101 A C -2.017 175.502 177.584 -0.109 0.000 1.101 1101 A CA -0.522 51.478 52.037 -0.063 0.000 0.674 1101 A CB 0.978 19.733 19.000 -0.408 0.000 1.277 1101 A HN 0.462 nan 8.150 nan 0.000 0.419 1102 L N 0.920 121.925 121.223 -0.364 0.000 2.362 1102 L HA 0.676 5.017 4.340 0.002 0.000 0.275 1102 L C -0.843 175.854 176.870 -0.289 0.000 0.998 1102 L CA -0.399 54.263 54.840 -0.296 0.000 0.820 1102 L CB 1.202 42.967 42.059 -0.489 0.000 1.270 1102 L HN 0.610 nan 8.230 nan 0.000 0.415 1103 I N 5.617 126.078 120.570 -0.181 0.000 2.496 1103 I HA 0.212 4.383 4.170 0.002 0.000 0.285 1103 I C -0.312 175.744 176.117 -0.102 0.000 1.080 1103 I CA -0.085 61.139 61.300 -0.126 0.000 1.404 1103 I CB 0.683 38.650 38.000 -0.054 0.000 1.403 1103 I HN 0.386 nan 8.210 nan 0.000 0.539 1104 I N 5.104 125.626 120.570 -0.081 0.000 2.474 1104 I HA 0.182 4.353 4.170 0.002 0.000 0.294 1104 I C -0.150 175.950 176.117 -0.028 0.000 1.005 1104 I CA -0.547 60.729 61.300 -0.040 0.000 1.113 1104 I CB 1.657 39.698 38.000 0.069 0.000 1.289 1104 I HN 0.479 nan 8.210 nan 0.000 0.436 1105 D N 8.440 128.833 120.400 -0.012 0.000 2.338 1105 D HA 0.191 4.832 4.640 0.002 0.000 0.255 1105 D C -1.734 174.563 176.300 -0.004 0.000 1.237 1105 D CA -1.819 52.185 54.000 0.008 0.000 0.883 1105 D CB 1.579 42.385 40.800 0.011 0.000 1.087 1105 D HN 0.168 nan 8.370 nan 0.000 0.485 1106 P HA -0.099 nan 4.420 nan 0.000 0.219 1106 P C 0.364 177.677 177.300 0.022 0.000 1.146 1106 P CA 1.173 64.294 63.100 0.036 0.000 0.808 1106 P CB 0.212 32.031 31.700 0.198 0.000 0.779 1107 K N -0.532 119.883 120.400 0.026 0.000 2.469 1107 K HA 0.171 4.492 4.320 0.002 0.000 0.201 1107 K C 0.912 177.514 176.600 0.002 0.000 1.028 1107 K CA -0.226 56.069 56.287 0.014 0.000 1.170 1107 K CB -0.416 32.096 32.500 0.021 0.000 0.874 1107 K HN 0.316 nan 8.250 nan 0.000 0.507 1108 M N 0.518 120.115 119.600 -0.006 0.000 2.252 1108 M HA 0.158 4.640 4.480 0.002 0.000 0.321 1108 M C -2.326 173.966 176.300 -0.014 0.000 1.070 1108 M CA -1.367 53.928 55.300 -0.009 0.000 1.143 1108 M CB -0.570 32.020 32.600 -0.016 0.000 1.498 1108 M HN -0.288 nan 8.290 nan 0.000 0.445 1109 P HA 0.045 nan 4.420 nan 0.000 0.262 1109 P C -0.064 177.223 177.300 -0.021 0.000 1.182 1109 P CA -0.088 63.005 63.100 -0.011 0.000 0.761 1109 P CB 0.379 32.077 31.700 -0.004 0.000 0.795 1110 R N 3.068 123.557 120.500 -0.020 0.000 2.285 1110 R HA -0.105 4.236 4.340 0.002 0.000 0.213 1110 R C 1.431 177.717 176.300 -0.023 0.000 1.068 1110 R CA 0.990 57.075 56.100 -0.025 0.000 1.004 1110 R CB -0.444 29.842 30.300 -0.022 0.000 0.873 1110 R HN 0.628 nan 8.270 nan 0.000 0.467 1111 E N 0.261 120.450 120.200 -0.017 0.000 2.478 1111 E HA 0.096 4.447 4.350 0.002 0.000 0.194 1111 E C 0.552 177.131 176.600 -0.035 0.000 1.045 1111 E CA 0.641 57.032 56.400 -0.014 0.000 0.868 1111 E CB 0.061 29.763 29.700 0.003 0.000 0.885 1111 E HN 0.175 nan 8.360 nan 0.000 0.505 1112 G N 1.195 109.963 108.800 -0.053 0.000 2.663 1112 G HA2 0.056 4.017 3.960 0.002 0.000 0.686 1112 G HA3 0.056 4.017 3.960 0.002 0.000 0.686 1112 G C -0.460 174.368 174.900 -0.120 0.000 1.288 1112 G CA -0.222 44.812 45.100 -0.109 0.000 0.836 1112 G HN 0.411 nan 8.290 nan 0.000 0.584 1113 M N -1.621 117.857 119.600 -0.204 0.000 2.721 1113 M HA 0.903 5.384 4.480 0.002 0.000 0.271 1113 M C -1.372 174.743 176.300 -0.308 0.000 1.259 1113 M CA -0.975 54.239 55.300 -0.144 0.000 0.835 1113 M CB 1.494 34.087 32.600 -0.013 0.000 1.689 1113 M HN 0.605 nan 8.290 nan 0.000 0.470 1114 F N 0.319 120.297 119.950 0.047 0.000 2.482 1114 F HA 0.535 5.063 4.527 0.002 0.000 0.331 1114 F C -0.507 175.343 175.800 0.083 0.000 1.115 1114 F CA -0.245 57.790 58.000 0.058 0.000 0.955 1114 F CB 1.467 40.481 39.000 0.023 0.000 1.136 1114 F HN 0.748 nan 8.300 nan 0.000 0.452 1115 H N 3.519 122.684 119.070 0.158 0.000 2.661 1115 H HA 0.288 4.845 4.556 0.002 0.000 0.290 1115 H C -0.105 175.308 175.328 0.143 0.000 1.082 1115 H CA -0.524 55.578 56.048 0.089 0.000 1.234 1115 H CB -0.295 29.544 29.762 0.129 0.000 1.387 1115 H HN 0.561 nan 8.280 nan 0.000 0.476 1116 H N 3.889 122.857 119.070 -0.169 0.000 2.626 1116 H HA -0.216 4.341 4.556 0.002 0.000 0.317 1116 H C 1.440 176.737 175.328 -0.051 0.000 1.140 1116 H CA 1.330 57.281 56.048 -0.162 0.000 1.134 1116 H CB -1.345 28.241 29.762 -0.293 0.000 1.486 1116 H HN 1.118 nan 8.280 nan 0.000 0.417 1117 G N -1.470 107.387 108.800 0.095 0.000 2.225 1117 G HA2 -0.330 3.631 3.960 0.002 0.000 0.254 1117 G HA3 -0.330 3.631 3.960 0.002 0.000 0.254 1117 G C 0.314 175.371 174.900 0.262 0.000 0.988 1117 G CA 0.198 45.351 45.100 0.088 0.000 0.625 1117 G HN 0.487 nan 8.290 nan 0.000 0.527 1118 V N 2.957 123.034 119.914 0.273 0.000 2.383 1118 V HA 0.503 4.624 4.120 0.002 0.000 0.275 1118 V C -1.825 174.427 176.094 0.264 0.000 1.036 1118 V CA -1.624 60.827 62.300 0.251 0.000 0.889 1118 V CB 1.593 33.497 31.823 0.134 0.000 0.985 1118 V HN 0.161 nan 8.190 nan 0.000 0.459 1119 P HA 0.288 nan 4.420 nan 0.000 0.276 1119 P C -0.803 176.458 177.300 -0.064 0.000 1.243 1119 P CA -0.195 62.806 63.100 -0.165 0.000 0.768 1119 P CB 0.537 32.144 31.700 -0.155 0.000 0.856 1120 I N 5.438 125.944 120.570 -0.106 0.000 2.321 1120 I HA 0.298 4.469 4.170 0.002 0.000 0.291 1120 I C -2.068 174.020 176.117 -0.049 0.000 0.998 1120 I CA -3.096 58.181 61.300 -0.038 0.000 1.227 1120 I CB 0.643 38.632 38.000 -0.018 0.000 1.368 1120 I HN 0.127 nan 8.210 nan 0.000 0.466 1121 P HA 0.090 nan 4.420 nan 0.000 0.268 1121 P C -0.335 177.053 177.300 0.147 0.000 1.205 1121 P CA -0.137 62.992 63.100 0.047 0.000 0.771 1121 P CB 0.578 32.293 31.700 0.026 0.000 0.858 1122 V N 6.045 126.019 119.914 0.100 0.000 2.498 1122 V HA 0.216 4.337 4.120 0.002 0.000 0.279 1122 V C -1.918 174.166 176.094 -0.018 0.000 1.048 1122 V CA -1.583 60.740 62.300 0.038 0.000 0.967 1122 V CB 0.641 32.452 31.823 -0.019 0.000 0.988 1122 V HN 0.553 nan 8.190 nan 0.000 0.473 1123 P HA 0.232 nan 4.420 nan 0.000 0.271 1123 P C -2.558 174.473 177.300 -0.449 0.000 1.220 1123 P CA -1.143 61.483 63.100 -0.790 0.000 0.768 1123 P CB -0.167 31.078 31.700 -0.760 0.000 0.848 1124 P HA -0.003 nan 4.420 nan 0.000 0.266 1124 P C 1.133 178.317 177.300 -0.195 0.000 1.193 1124 P CA 0.213 63.175 63.100 -0.230 0.000 0.770 1124 P CB 0.416 31.995 31.700 -0.201 0.000 0.836 1125 L N 1.482 122.638 121.223 -0.111 0.000 2.081 1125 L HA -0.241 4.100 4.340 0.002 0.000 0.212 1125 L C 2.338 179.166 176.870 -0.070 0.000 1.080 1125 L CA 1.830 56.622 54.840 -0.080 0.000 0.754 1125 L CB -0.574 41.453 42.059 -0.054 0.000 0.893 1125 L HN 0.508 nan 8.230 nan 0.000 0.433 1126 E N 0.024 120.184 120.200 -0.067 0.000 2.110 1126 E HA -0.187 4.164 4.350 0.002 0.000 0.193 1126 E C 2.159 178.742 176.600 -0.029 0.000 0.988 1126 E CA 1.317 57.692 56.400 -0.042 0.000 0.804 1126 E CB 0.078 29.761 29.700 -0.028 0.000 0.745 1126 E HN 0.226 nan 8.360 nan 0.000 0.458 1127 V N 1.186 121.053 119.914 -0.078 0.000 2.343 1127 V HA -0.271 3.850 4.120 0.002 0.000 0.247 1127 V C 2.419 178.626 176.094 0.189 0.000 1.051 1127 V CA 1.621 63.913 62.300 -0.015 0.000 1.036 1127 V CB -0.476 31.108 31.823 -0.399 0.000 0.654 1127 V HN 0.382 nan 8.190 nan 0.000 0.451 1128 L N -0.213 121.050 121.223 0.066 0.000 2.046 1128 L HA -0.225 4.116 4.340 0.002 0.000 0.208 1128 L C 2.595 179.440 176.870 -0.042 0.000 1.077 1128 L CA 1.949 56.858 54.840 0.115 0.000 0.747 1128 L CB -0.689 41.379 42.059 0.016 0.000 0.896 1128 L HN 0.336 nan 8.230 nan 0.000 0.432 1129 K N 0.580 120.947 120.400 -0.056 0.000 2.097 1129 K HA -0.166 4.155 4.320 0.002 0.000 0.205 1129 K C 2.212 178.724 176.600 -0.147 0.000 1.050 1129 K CA 0.934 57.163 56.287 -0.097 0.000 0.938 1129 K CB 0.038 32.501 32.500 -0.063 0.000 0.718 1129 K HN 0.246 nan 8.250 nan 0.000 0.442 1130 L N 0.402 121.563 121.223 -0.104 0.000 2.046 1130 L HA -0.130 4.211 4.340 0.002 0.000 0.208 1130 L C 2.257 178.864 176.870 -0.438 0.000 1.077 1130 L CA 1.830 56.590 54.840 -0.132 0.000 0.747 1130 L CB -0.782 41.309 42.059 0.052 0.000 0.896 1130 L HN 0.415 nan 8.230 nan 0.000 0.432 1131 G N -0.720 107.556 108.800 -0.873 0.000 2.421 1131 G HA2 -0.337 3.624 3.960 0.002 0.000 0.216 1131 G HA3 -0.337 3.624 3.960 0.002 0.000 0.216 1131 G C 1.383 175.658 174.900 -1.041 0.000 1.171 1131 G CA 0.820 44.698 45.100 -2.037 0.000 0.775 1131 G HN 0.525 nan 8.290 nan 0.000 0.543 1132 E N 0.154 119.969 120.200 -0.642 0.000 2.085 1132 E HA -0.272 4.079 4.350 0.002 0.000 0.194 1132 E C 2.371 178.797 176.600 -0.289 0.000 0.994 1132 E CA 1.549 57.722 56.400 -0.379 0.000 0.801 1132 E CB -0.258 29.296 29.700 -0.244 0.000 0.743 1132 E HN 0.669 nan 8.360 nan 0.000 0.453 1133 Q N 0.008 119.649 119.800 -0.264 0.000 2.079 1133 Q HA -0.187 4.154 4.340 0.002 0.000 0.200 1133 Q C 2.199 178.093 176.000 -0.177 0.000 0.974 1133 Q CA 1.650 57.345 55.803 -0.179 0.000 0.840 1133 Q CB -0.115 28.542 28.738 -0.135 0.000 0.898 1133 Q HN 0.384 nan 8.270 nan 0.000 0.430 1134 M N 0.145 119.603 119.600 -0.237 0.000 2.175 1134 M HA -0.111 4.370 4.480 0.002 0.000 0.264 1134 M C 2.162 178.361 176.300 -0.168 0.000 1.063 1134 M CA 1.760 56.953 55.300 -0.178 0.000 1.119 1134 M CB -0.189 32.305 32.600 -0.177 0.000 1.377 1134 M HN 0.194 nan 8.290 nan 0.000 0.415 1135 T N -0.046 114.357 114.554 -0.252 0.000 2.684 1135 T HA -0.176 4.175 4.350 0.002 0.000 0.267 1135 T C 1.828 176.457 174.700 -0.118 0.000 1.036 1135 T CA 1.263 63.249 62.100 -0.190 0.000 1.148 1135 T CB -0.173 68.546 68.868 -0.248 0.000 0.863 1135 T HN 0.271 nan 8.240 nan 0.000 0.436 1136 Q N 1.113 120.839 119.800 -0.123 0.000 2.046 1136 Q HA -0.084 4.257 4.340 0.002 0.000 0.200 1136 Q C 2.439 178.404 176.000 -0.059 0.000 0.975 1136 Q CA 1.412 57.166 55.803 -0.082 0.000 0.836 1136 Q CB -0.387 28.300 28.738 -0.084 0.000 0.896 1136 Q HN 0.767 nan 8.270 nan 0.000 0.428 1137 E N -0.591 119.572 120.200 -0.062 0.000 2.153 1137 E HA -0.130 4.221 4.350 0.002 0.000 0.194 1137 E C 1.474 178.059 176.600 -0.025 0.000 0.988 1137 E CA 1.311 57.688 56.400 -0.039 0.000 0.811 1137 E CB -0.182 29.496 29.700 -0.036 0.000 0.746 1137 E HN 0.257 nan 8.360 nan 0.000 0.466 1138 A N 1.086 123.889 122.820 -0.028 0.000 2.147 1138 A HA 0.131 4.452 4.320 0.002 0.000 0.211 1138 A C 0.895 178.477 177.584 -0.003 0.000 1.160 1138 A CA 0.178 52.210 52.037 -0.008 0.000 0.781 1138 A CB -0.110 18.891 19.000 0.002 0.000 0.842 1138 A HN 0.106 nan 8.150 nan 0.000 0.475 1139 R N 0.175 120.666 120.500 -0.015 0.000 3.225 1139 R HA -0.190 4.151 4.340 0.002 0.000 0.245 1139 R C -0.511 175.797 176.300 0.013 0.000 0.928 1139 R CA 1.381 57.478 56.100 -0.006 0.000 0.632 1139 R CB -1.839 28.459 30.300 -0.002 0.000 1.038 1139 R HN 0.902 nan 8.270 nan 0.000 0.461 1140 E N -2.278 117.931 120.200 0.016 0.000 2.392 1140 E HA 0.282 4.633 4.350 0.002 0.000 0.279 1140 E C -1.147 175.486 176.600 0.054 0.000 0.964 1140 E CA -1.267 55.164 56.400 0.051 0.000 0.777 1140 E CB 0.951 30.690 29.700 0.065 0.000 1.249 1140 E HN 0.247 nan 8.360 nan 0.000 0.449 1141 H N 1.908 120.969 119.070 -0.015 0.000 2.803 1141 H HA 0.332 4.889 4.556 0.002 0.000 0.330 1141 H C -1.010 174.297 175.328 -0.035 0.000 1.057 1141 H CA 0.310 56.319 56.048 -0.065 0.000 1.458 1141 H CB 0.491 30.185 29.762 -0.113 0.000 1.470 1141 H HN 0.376 nan 8.280 nan 0.000 0.560 1142 L N 5.923 126.856 121.223 -0.483 0.000 2.346 1142 L HA 0.316 4.657 4.340 0.002 0.000 0.276 1142 L C -0.835 175.930 176.870 -0.175 0.000 1.006 1142 L CA -0.975 53.788 54.840 -0.128 0.000 0.817 1142 L CB 1.339 43.451 42.059 0.089 0.000 1.272 1142 L HN 0.641 nan 8.230 nan 0.000 0.421 1143 Y N 2.258 122.589 120.300 0.051 0.000 2.310 1143 Y HA 0.363 4.915 4.550 0.002 0.000 0.326 1143 Y C 0.046 175.894 175.900 -0.086 0.000 1.151 1143 Y CA -0.511 57.599 58.100 0.017 0.000 1.195 1143 Y CB 1.594 40.062 38.460 0.014 0.000 1.210 1143 Y HN 0.340 nan 8.280 nan 0.000 0.483 1144 L N 5.416 126.505 121.223 -0.222 0.000 2.281 1144 L HA 0.582 4.923 4.340 0.002 0.000 0.285 1144 L C -0.591 176.072 176.870 -0.346 0.000 1.074 1144 L CA -0.552 53.839 54.840 -0.748 0.000 0.817 1144 L CB 0.344 41.715 42.059 -1.147 0.000 1.168 1144 L HN 0.437 nan 8.230 nan 0.000 0.434 1145 V N 3.789 123.481 119.914 -0.370 0.000 2.769 1145 V HA 0.678 4.799 4.120 0.002 0.000 0.312 1145 V C -1.037 174.734 176.094 -0.538 0.000 1.061 1145 V CA -0.956 61.093 62.300 -0.418 0.000 0.931 1145 V CB 1.820 33.332 31.823 -0.519 0.000 1.010 1145 V HN 0.778 nan 8.190 nan 0.000 0.433 1146 L N 4.305 125.122 121.223 -0.677 0.000 2.319 1146 L HA 0.703 5.044 4.340 0.002 0.000 0.281 1146 L C -0.729 175.640 176.870 -0.834 0.000 1.005 1146 L CA -0.191 54.092 54.840 -0.928 0.000 0.828 1146 L CB 0.910 42.293 42.059 -1.127 0.000 1.227 1146 L HN 0.672 nan 8.230 nan 0.000 0.415 1147 F N 4.128 123.772 119.950 -0.510 0.000 2.450 1147 F HA 0.200 4.729 4.527 0.002 0.000 0.339 1147 F C 0.668 176.236 175.800 -0.385 0.000 1.146 1147 F CA 0.378 58.191 58.000 -0.311 0.000 1.267 1147 F CB 0.362 39.221 39.000 -0.235 0.000 1.178 1147 F HN 0.388 nan 8.300 nan 0.000 0.585 1148 F N 0.878 120.920 119.950 0.152 0.000 2.757 1148 F HA 0.072 4.600 4.527 0.001 0.000 0.292 1148 F C 0.794 176.689 175.800 0.159 0.000 1.204 1148 F CA -0.723 57.306 58.000 0.048 0.000 1.417 1148 F CB -1.175 37.793 39.000 -0.053 0.000 1.001 1148 F HN 0.337 nan 8.300 nan 0.000 0.508 1149 D N -1.644 118.944 120.400 0.314 0.000 2.414 1149 D HA -0.014 4.627 4.640 0.002 0.000 0.259 1149 D C 1.069 177.416 176.300 0.078 0.000 1.269 1149 D CA -0.292 53.833 54.000 0.208 0.000 1.028 1149 D CB 0.372 41.116 40.800 -0.092 0.000 1.093 1149 D HN -0.117 nan 8.370 nan 0.000 0.545 1150 N N -0.232 118.492 118.700 0.041 0.000 2.084 1150 N HA -0.128 4.613 4.740 0.002 0.000 0.190 1150 N C 1.279 176.780 175.510 -0.014 0.000 1.030 1150 N CA 1.173 54.235 53.050 0.021 0.000 0.849 1150 N CB -0.158 38.339 38.487 0.015 0.000 1.012 1150 N HN 0.478 nan 8.380 nan 0.000 0.423 1151 K N 0.366 120.740 120.400 -0.044 0.000 2.426 1151 K HA 0.177 4.498 4.320 0.002 0.000 0.193 1151 K C -0.362 176.178 176.600 -0.100 0.000 1.028 1151 K CA -0.186 56.067 56.287 -0.055 0.000 1.047 1151 K CB 0.486 32.957 32.500 -0.048 0.000 0.821 1151 K HN -0.054 nan 8.250 nan 0.000 0.513 1152 R N 1.613 122.030 120.500 -0.137 0.000 2.994 1152 R HA -0.104 4.237 4.340 0.002 0.000 0.267 1152 R C -0.392 175.690 176.300 -0.363 0.000 0.914 1152 R CA 0.997 56.936 56.100 -0.269 0.000 0.668 1152 R CB -2.978 27.139 30.300 -0.306 0.000 1.524 1152 R HN 0.486 nan 8.270 nan 0.000 0.478 1153 T N -2.450 111.961 114.554 -0.240 0.000 2.902 1153 T HA 0.661 5.012 4.350 0.002 0.000 0.280 1153 T C 0.407 174.989 174.700 -0.198 0.000 0.992 1153 T CA -0.736 61.272 62.100 -0.154 0.000 1.015 1153 T CB 1.545 70.395 68.868 -0.029 0.000 1.044 1153 T HN 0.371 nan 8.240 nan 0.000 0.520 1154 W N 0.184 121.488 121.300 0.006 0.000 2.578 1154 W HA 0.688 5.349 4.660 0.002 0.000 0.346 1154 W C 0.286 176.779 176.519 -0.044 0.000 1.075 1154 W CA -0.608 56.665 57.345 -0.121 0.000 1.233 1154 W CB 1.426 30.788 29.460 -0.164 0.000 1.358 1154 W HN 0.511 nan 8.180 nan 0.000 0.574 1155 Q N 0.573 120.400 119.800 0.045 0.000 2.482 1155 Q HA 0.260 4.601 4.340 0.002 0.000 0.286 1155 Q C -1.884 174.047 176.000 -0.116 0.000 1.007 1155 Q CA -1.022 54.836 55.803 0.090 0.000 0.801 1155 Q CB 2.216 31.116 28.738 0.270 0.000 1.455 1155 Q HN 0.626 nan 8.270 nan 0.000 0.398 1156 W N 2.216 123.565 121.300 0.082 0.000 2.429 1156 W HA 0.704 5.366 4.660 0.002 0.000 0.314 1156 W C -0.376 176.184 176.519 0.068 0.000 1.062 1156 W CA -0.238 57.135 57.345 0.046 0.000 1.211 1156 W CB 0.937 30.401 29.460 0.007 0.000 1.305 1156 W HN 0.263 nan 8.180 nan 0.000 0.476 1157 L N 5.562 126.955 121.223 0.283 0.000 2.422 1157 L HA 0.526 4.867 4.340 0.002 0.000 0.264 1157 L C -2.181 174.854 176.870 0.275 0.000 0.984 1157 L CA -2.422 52.558 54.840 0.233 0.000 0.819 1157 L CB 2.615 44.780 42.059 0.177 0.000 1.330 1157 L HN 0.074 nan 8.230 nan 0.000 0.410 1158 P HA 0.124 nan 4.420 nan 0.000 0.272 1158 P C 0.121 177.600 177.300 0.299 0.000 1.240 1158 P CA -0.536 62.720 63.100 0.260 0.000 0.791 1158 P CB 0.892 32.697 31.700 0.175 0.000 0.978 1159 R N 1.522 122.249 120.500 0.378 0.000 2.133 1159 R HA -0.176 4.165 4.340 0.002 0.000 0.247 1159 R C 1.840 178.220 176.300 0.132 0.000 1.151 1159 R CA 2.839 59.092 56.100 0.255 0.000 0.971 1159 R CB -1.920 28.556 30.300 0.293 0.000 0.866 1159 R HN 0.640 nan 8.270 nan 0.000 0.447 1160 T N -1.903 112.731 114.554 0.134 0.000 3.051 1160 T HA 0.008 4.359 4.350 0.002 0.000 0.269 1160 T C 1.066 175.823 174.700 0.095 0.000 1.127 1160 T CA 0.771 62.931 62.100 0.099 0.000 1.107 1160 T CB -0.056 68.867 68.868 0.091 0.000 0.898 1160 T HN 0.068 nan 8.240 nan 0.000 0.517 1161 K N 0.658 121.125 120.400 0.111 0.000 2.372 1161 K HA 0.426 4.747 4.320 0.002 0.000 0.200 1161 K C 0.034 176.705 176.600 0.118 0.000 1.022 1161 K CA -0.034 56.325 56.287 0.120 0.000 1.125 1161 K CB 0.467 33.053 32.500 0.143 0.000 0.855 1161 K HN 0.445 nan 8.250 nan 0.000 0.524 1162 L N 0.579 121.849 121.223 0.078 0.000 2.362 1162 L HA 0.537 4.878 4.340 0.002 0.000 0.271 1162 L C -0.675 176.234 176.870 0.065 0.000 1.002 1162 L CA -1.158 53.712 54.840 0.049 0.000 0.818 1162 L CB 2.405 44.411 42.059 -0.088 0.000 1.298 1162 L HN -0.367 nan 8.230 nan 0.000 0.420 1163 V N 2.416 122.406 119.914 0.127 0.000 2.733 1163 V HA 0.339 4.460 4.120 0.002 0.000 0.306 1163 V C -2.386 173.822 176.094 0.191 0.000 1.084 1163 V CA -1.702 60.687 62.300 0.148 0.000 0.905 1163 V CB 2.485 34.410 31.823 0.170 0.000 1.010 1163 V HN 0.565 nan 8.190 nan 0.000 0.424 1164 P HA 0.122 nan 4.420 nan 0.000 0.262 1164 P C -0.721 176.691 177.300 0.187 0.000 1.182 1164 P CA 0.253 63.413 63.100 0.099 0.000 0.761 1164 P CB 0.514 32.254 31.700 0.068 0.000 0.795 1165 L N 2.480 123.749 121.223 0.076 0.000 2.325 1165 L HA 0.637 4.978 4.340 0.002 0.000 0.278 1165 L C 1.011 177.903 176.870 0.036 0.000 1.023 1165 L CA 0.092 54.949 54.840 0.028 0.000 0.811 1165 L CB 0.927 42.736 42.059 -0.417 0.000 1.249 1165 L HN 0.680 nan 8.230 nan 0.000 0.431 1166 G N 2.983 111.870 108.800 0.145 0.000 2.143 1166 G HA2 -0.229 3.732 3.960 0.002 0.000 0.248 1166 G HA3 -0.229 3.732 3.960 0.002 0.000 0.248 1166 G C 0.298 175.244 174.900 0.077 0.000 0.991 1166 G CA 0.370 45.518 45.100 0.080 0.000 0.689 1166 G HN 0.553 nan 8.290 nan 0.000 0.522 1167 V N -0.452 119.524 119.914 0.105 0.000 2.672 1167 V HA 0.256 4.377 4.120 0.002 0.000 0.242 1167 V C 1.129 177.270 176.094 0.079 0.000 1.059 1167 V CA 1.404 63.750 62.300 0.076 0.000 1.081 1167 V CB 0.306 32.172 31.823 0.072 0.000 0.752 1167 V HN 0.538 nan 8.190 nan 0.000 0.472 1168 N N 0.309 119.071 118.700 0.104 0.000 2.448 1168 N HA 0.207 4.948 4.740 0.002 0.000 0.279 1168 N C 0.524 176.092 175.510 0.096 0.000 1.025 1168 N CA -0.195 52.904 53.050 0.081 0.000 0.898 1168 N CB 2.252 40.773 38.487 0.058 0.000 1.303 1168 N HN 0.205 nan 8.380 nan 0.000 0.495 1169 Q N 1.459 121.308 119.800 0.082 0.000 2.124 1169 Q HA -0.134 4.207 4.340 0.002 0.000 0.202 1169 Q C 0.343 176.367 176.000 0.039 0.000 0.977 1169 Q CA 1.490 57.344 55.803 0.086 0.000 0.850 1169 Q CB 0.298 29.079 28.738 0.072 0.000 0.901 1169 Q HN 0.648 nan 8.270 nan 0.000 0.429 1170 D N 0.430 120.840 120.400 0.017 0.000 2.117 1170 D HA -0.138 4.503 4.640 0.002 0.000 0.198 1170 D C 1.974 178.247 176.300 -0.044 0.000 0.982 1170 D CA 0.588 54.579 54.000 -0.016 0.000 0.828 1170 D CB -0.027 40.765 40.800 -0.013 0.000 0.967 1170 D HN 0.131 nan 8.370 nan 0.000 0.464 1171 L N 1.853 123.060 121.223 -0.026 0.000 1.989 1171 L HA -0.185 4.156 4.340 0.002 0.000 0.211 1171 L C 1.489 178.281 176.870 -0.131 0.000 1.071 1171 L CA 1.928 56.728 54.840 -0.067 0.000 0.749 1171 L CB -0.726 41.326 42.059 -0.012 0.000 0.890 1171 L HN -0.171 nan 8.230 nan 0.000 0.431 1172 D N -0.172 120.235 120.400 0.012 0.000 2.104 1172 D HA -0.209 4.432 4.640 0.002 0.000 0.194 1172 D C 2.183 178.362 176.300 -0.202 0.000 0.994 1172 D CA 1.548 55.587 54.000 0.064 0.000 0.830 1172 D CB -0.107 40.856 40.800 0.272 0.000 0.959 1172 D HN 0.412 nan 8.370 nan 0.000 0.452 1173 K N 0.451 120.757 120.400 -0.156 0.000 2.097 1173 K HA -0.141 4.181 4.320 0.002 0.000 0.206 1173 K C 2.081 178.559 176.600 -0.204 0.000 1.049 1173 K CA 0.946 57.128 56.287 -0.176 0.000 0.933 1173 K CB -0.019 32.421 32.500 -0.100 0.000 0.717 1173 K HN 0.221 nan 8.250 nan 0.000 0.442 1174 E N 1.286 121.363 120.200 -0.205 0.000 2.031 1174 E HA -0.227 4.124 4.350 0.002 0.000 0.193 1174 E C 1.610 178.017 176.600 -0.322 0.000 0.994 1174 E CA 1.202 57.473 56.400 -0.215 0.000 0.800 1174 E CB 0.214 29.805 29.700 -0.182 0.000 0.752 1174 E HN 0.012 nan 8.360 nan 0.000 0.447 1175 K N 0.324 120.403 120.400 -0.535 0.000 2.074 1175 K HA -0.174 4.147 4.320 0.002 0.000 0.209 1175 K C 2.114 178.333 176.600 -0.636 0.000 1.048 1175 K CA 1.611 57.384 56.287 -0.856 0.000 0.926 1175 K CB -0.486 30.787 32.500 -2.046 0.000 0.713 1175 K HN 0.365 nan 8.250 nan 0.000 0.444 1176 M N 0.388 119.700 119.600 -0.479 0.000 2.460 1176 M HA -0.078 4.403 4.480 0.002 0.000 0.263 1176 M C 1.539 177.749 176.300 -0.149 0.000 1.071 1176 M CA 0.949 56.111 55.300 -0.228 0.000 1.096 1176 M CB -0.054 32.428 32.600 -0.196 0.000 1.408 1176 M HN 0.009 nan 8.290 nan 0.000 0.463 1177 L N -1.121 120.003 121.223 -0.165 0.000 2.592 1177 L HA 0.007 4.348 4.340 0.002 0.000 0.227 1177 L C 1.753 178.572 176.870 -0.084 0.000 1.127 1177 L CA 0.075 54.853 54.840 -0.103 0.000 0.884 1177 L CB -0.353 41.648 42.059 -0.097 0.000 1.065 1177 L HN 0.268 nan 8.230 nan 0.000 0.457 1178 E N 0.921 121.060 120.200 -0.103 0.000 2.110 1178 E HA -0.077 4.274 4.350 0.002 0.000 0.193 1178 E C 1.291 177.882 176.600 -0.016 0.000 0.988 1178 E CA 0.519 56.880 56.400 -0.065 0.000 0.804 1178 E CB -0.030 29.627 29.700 -0.071 0.000 0.745 1178 E HN 0.467 nan 8.360 nan 0.000 0.458 1179 G N 1.091 109.894 108.800 0.004 0.000 2.353 1179 G HA2 -0.111 3.850 3.960 0.002 0.000 0.239 1179 G HA3 -0.111 3.850 3.960 0.002 0.000 0.239 1179 G C 0.704 175.616 174.900 0.020 0.000 1.295 1179 G CA -0.116 45.005 45.100 0.036 0.000 0.884 1179 G HN 0.267 nan 8.290 nan 0.000 0.537 1180 R N 1.536 122.050 120.500 0.025 0.000 2.093 1180 R HA 0.100 4.441 4.340 0.002 0.000 0.224 1180 R C 0.604 176.912 176.300 0.014 0.000 1.101 1180 R CA 0.585 56.693 56.100 0.013 0.000 0.979 1180 R CB 0.058 30.365 30.300 0.010 0.000 0.877 1180 R HN 0.369 nan 8.270 nan 0.000 0.441 1181 K N 0.480 120.894 120.400 0.023 0.000 2.166 1181 K HA 0.180 4.501 4.320 0.002 0.000 0.245 1181 K C 0.434 177.049 176.600 0.026 0.000 0.967 1181 K CA -0.292 56.008 56.287 0.023 0.000 0.863 1181 K CB 1.924 34.439 32.500 0.026 0.000 1.107 1181 K HN -0.103 nan 8.250 nan 0.000 0.436 1182 S N 1.512 117.225 115.700 0.022 0.000 2.383 1182 S HA -0.170 4.301 4.470 0.002 0.000 0.229 1182 S C 1.508 176.127 174.600 0.031 0.000 1.030 1182 S CA 2.213 60.426 58.200 0.022 0.000 1.002 1182 S CB -0.248 62.963 63.200 0.018 0.000 0.829 1182 S HN 0.741 nan 8.310 nan 0.000 0.467 1183 N N 1.756 120.478 118.700 0.036 0.000 2.270 1183 N HA -0.045 4.696 4.740 0.002 0.000 0.181 1183 N C 1.696 177.243 175.510 0.062 0.000 1.016 1183 N CA 1.391 54.468 53.050 0.045 0.000 0.870 1183 N CB -0.854 37.658 38.487 0.041 0.000 0.979 1183 N HN 0.530 nan 8.380 nan 0.000 0.431 1184 I N 0.472 121.084 120.570 0.070 0.000 2.286 1184 I HA -0.081 4.090 4.170 0.002 0.000 0.245 1184 I C 2.493 178.666 176.117 0.093 0.000 1.104 1184 I CA 0.699 62.060 61.300 0.102 0.000 1.397 1184 I CB -0.197 37.871 38.000 0.114 0.000 1.072 1184 I HN 0.020 nan 8.210 nan 0.000 0.417 1185 R N 0.984 121.519 120.500 0.060 0.000 2.120 1185 R HA -0.176 4.165 4.340 0.002 0.000 0.234 1185 R C 2.294 178.613 176.300 0.033 0.000 1.123 1185 R CA 1.187 57.309 56.100 0.037 0.000 0.975 1185 R CB -0.281 30.029 30.300 0.016 0.000 0.866 1185 R HN 0.325 nan 8.270 nan 0.000 0.446 1186 K N 0.504 120.930 120.400 0.042 0.000 2.025 1186 K HA -0.115 4.206 4.320 0.002 0.000 0.207 1186 K C 2.260 178.890 176.600 0.051 0.000 1.049 1186 K CA 1.584 57.899 56.287 0.047 0.000 0.933 1186 K CB -0.131 32.397 32.500 0.047 0.000 0.714 1186 K HN -0.004 nan 8.250 nan 0.000 0.438 1187 S N -0.002 115.739 115.700 0.069 0.000 2.383 1187 S HA -0.119 4.352 4.470 0.002 0.000 0.229 1187 S C 1.880 176.478 174.600 -0.003 0.000 1.030 1187 S CA 1.470 59.725 58.200 0.093 0.000 1.002 1187 S CB -0.248 63.054 63.200 0.171 0.000 0.829 1187 S HN 0.217 nan 8.310 nan 0.000 0.467 1188 V N 1.505 121.388 119.914 -0.052 0.000 2.358 1188 V HA -0.164 3.957 4.120 0.002 0.000 0.246 1188 V C 2.694 178.696 176.094 -0.153 0.000 1.047 1188 V CA 2.061 64.215 62.300 -0.242 0.000 1.035 1188 V CB -0.818 30.973 31.823 -0.054 0.000 0.658 1188 V HN 0.550 nan 8.190 nan 0.000 0.452 1189 Q N -0.530 119.240 119.800 -0.049 0.000 2.050 1189 Q HA -0.180 4.161 4.340 0.002 0.000 0.202 1189 Q C 2.288 178.296 176.000 0.012 0.000 0.980 1189 Q CA 1.890 57.676 55.803 -0.029 0.000 0.840 1189 Q CB -0.246 28.523 28.738 0.051 0.000 0.898 1189 Q HN 0.569 nan 8.270 nan 0.000 0.424 1190 I N 0.454 121.058 120.570 0.057 0.000 2.208 1190 I HA -0.293 3.878 4.170 0.002 0.000 0.245 1190 I C 2.339 178.462 176.117 0.010 0.000 1.097 1190 I CA 1.006 62.361 61.300 0.092 0.000 1.363 1190 I CB -0.314 37.733 38.000 0.077 0.000 1.051 1190 I HN 0.182 nan 8.210 nan 0.000 0.413 1191 A N -0.229 122.543 122.820 -0.081 0.000 1.969 1191 A HA -0.262 4.059 4.320 0.002 0.000 0.218 1191 A C 2.246 179.677 177.584 -0.256 0.000 1.169 1191 A CA 1.294 53.256 52.037 -0.125 0.000 0.635 1191 A CB -0.869 17.942 19.000 -0.315 0.000 0.810 1191 A HN 0.534 nan 8.150 nan 0.000 0.445 1192 Y N 0.209 120.255 120.300 -0.422 0.000 2.200 1192 Y HA -0.222 4.329 4.550 0.001 0.000 0.290 1192 Y C 2.498 178.103 175.900 -0.492 0.000 1.137 1192 Y CA 2.124 59.906 58.100 -0.529 0.000 1.163 1192 Y CB -0.317 37.852 38.460 -0.485 0.000 0.988 1192 Y HN 0.476 nan 8.280 nan 0.000 0.518 1193 H N 0.079 119.068 119.070 -0.135 0.000 2.387 1193 H HA -0.071 4.486 4.556 0.002 0.000 0.299 1193 H C 2.300 177.457 175.328 -0.285 0.000 1.090 1193 H CA 1.681 57.611 56.048 -0.198 0.000 1.332 1193 H CB -0.180 29.552 29.762 -0.049 0.000 1.386 1193 H HN 0.390 nan 8.280 nan 0.000 0.516 1194 R N 0.372 120.756 120.500 -0.194 0.000 2.096 1194 R HA -0.036 4.305 4.340 0.002 0.000 0.235 1194 R C 2.576 178.477 176.300 -0.664 0.000 1.127 1194 R CA 1.006 56.950 56.100 -0.260 0.000 0.968 1194 R CB -0.148 30.095 30.300 -0.095 0.000 0.861 1194 R HN 0.228 nan 8.270 nan 0.000 0.440 1195 A N 1.185 123.333 122.820 -1.121 0.000 1.877 1195 A HA -0.127 4.194 4.320 0.002 0.000 0.216 1195 A C 2.129 179.288 177.584 -0.709 0.000 1.186 1195 A CA 1.158 52.301 52.037 -1.489 0.000 0.620 1195 A CB -0.520 17.761 19.000 -1.199 0.000 0.822 1195 A HN 0.174 nan 8.150 nan 0.000 0.443 1196 L N -0.980 119.881 121.223 -0.604 0.000 2.141 1196 L HA -0.211 4.130 4.340 0.002 0.000 0.209 1196 L C 2.814 179.555 176.870 -0.215 0.000 1.094 1196 L CA 1.354 55.963 54.840 -0.385 0.000 0.763 1196 L CB -0.729 41.090 42.059 -0.399 0.000 0.908 1196 L HN 0.533 nan 8.230 nan 0.000 0.437 1197 Q N -0.784 118.903 119.800 -0.189 0.000 2.084 1197 Q HA -0.265 4.076 4.340 0.002 0.000 0.202 1197 Q C 2.078 178.043 176.000 -0.057 0.000 0.978 1197 Q CA 1.822 57.566 55.803 -0.097 0.000 0.844 1197 Q CB -0.274 28.426 28.738 -0.063 0.000 0.898 1197 Q HN 0.545 nan 8.270 nan 0.000 0.426 1198 H N 0.806 119.790 119.070 -0.142 0.000 2.319 1198 H HA -0.127 4.430 4.556 0.002 0.000 0.299 1198 H C 2.154 177.466 175.328 -0.027 0.000 1.092 1198 H CA 1.971 58.001 56.048 -0.030 0.000 1.302 1198 H CB 0.091 29.891 29.762 0.062 0.000 1.373 1198 H HN 0.035 nan 8.280 nan 0.000 0.497 1199 R N -0.068 120.412 120.500 -0.032 0.000 2.091 1199 R HA -0.131 4.210 4.340 0.002 0.000 0.238 1199 R C 2.357 178.582 176.300 -0.125 0.000 1.136 1199 R CA 1.666 57.724 56.100 -0.071 0.000 0.959 1199 R CB -0.268 29.998 30.300 -0.058 0.000 0.856 1199 R HN 0.311 nan 8.270 nan 0.000 0.437 1200 S N 0.478 116.111 115.700 -0.112 0.000 2.370 1200 S HA -0.132 4.340 4.470 0.002 0.000 0.226 1200 S C 1.676 176.211 174.600 -0.108 0.000 1.033 1200 S CA 1.513 59.654 58.200 -0.097 0.000 1.011 1200 S CB -0.087 63.067 63.200 -0.077 0.000 0.852 1200 S HN 0.370 nan 8.310 nan 0.000 0.457 1201 K N 0.547 120.873 120.400 -0.124 0.000 2.057 1201 K HA -0.030 4.291 4.320 0.002 0.000 0.207 1201 K C 1.991 178.512 176.600 -0.132 0.000 1.049 1201 K CA 1.117 57.337 56.287 -0.112 0.000 0.931 1201 K CB -0.339 32.102 32.500 -0.098 0.000 0.714 1201 K HN 0.126 nan 8.250 nan 0.000 0.440 1202 V N 1.619 121.410 119.914 -0.205 0.000 2.490 1202 V HA -0.221 3.900 4.120 0.002 0.000 0.250 1202 V C 1.833 177.789 176.094 -0.229 0.000 1.061 1202 V CA 1.650 63.841 62.300 -0.183 0.000 1.064 1202 V CB -0.327 31.402 31.823 -0.157 0.000 0.670 1202 V HN 0.365 nan 8.190 nan 0.000 0.461 1203 Q N -0.282 119.404 119.800 -0.190 0.000 2.403 1203 Q HA 0.217 4.559 4.340 0.002 0.000 0.203 1203 Q C 1.326 177.238 176.000 -0.146 0.000 0.932 1203 Q CA 0.585 56.271 55.803 -0.194 0.000 0.945 1203 Q CB 0.533 29.188 28.738 -0.139 0.000 1.045 1203 Q HN 0.713 nan 8.270 nan 0.000 0.511 1204 G N 1.960 110.690 108.800 -0.116 0.000 2.289 1204 G HA2 -0.249 3.713 3.960 0.002 0.000 0.280 1204 G HA3 -0.249 3.713 3.960 0.002 0.000 0.280 1204 G C -0.427 174.434 174.900 -0.064 0.000 1.089 1204 G CA 0.293 45.346 45.100 -0.079 0.000 0.939 1204 G HN 0.372 nan 8.290 nan 0.000 0.499 1205 E N 0.000 120.161 120.200 -0.064 0.000 2.725 1205 E HA 0.000 4.351 4.350 0.002 0.000 0.291 1205 E CA 0.000 56.368 56.400 -0.053 0.000 0.976 1205 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 1205 E HN 0.000 nan 8.360 nan 0.000 0.440