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_E 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 0.000 176.338 176.300 0.063 0.000 2.045 1080 D CA 0.000 54.034 54.000 0.056 0.000 0.868 1080 D CB 0.000 40.828 40.800 0.046 0.000 0.688 1081 S N 0.757 116.488 115.700 0.053 0.000 2.546 1081 S HA 0.454 4.925 4.470 0.001 0.000 0.290 1081 S C -2.504 172.139 174.600 0.072 0.000 1.290 1081 S CA -0.726 57.506 58.200 0.053 0.000 1.069 1081 S CB 0.025 63.250 63.200 0.041 0.000 0.846 1081 S HN 0.146 nan 8.310 nan 0.000 0.495 1082 P HA 0.270 nan 4.420 nan 0.000 0.268 1082 P C -0.610 176.757 177.300 0.112 0.000 1.205 1082 P CA -0.224 62.964 63.100 0.146 0.000 0.771 1082 P CB 0.375 32.141 31.700 0.109 0.000 0.858 1083 L N 2.208 123.506 121.223 0.125 0.000 2.332 1083 L HA 0.513 4.854 4.340 0.001 0.000 0.269 1083 L C 0.296 177.239 176.870 0.122 0.000 1.016 1083 L CA -0.848 54.003 54.840 0.018 0.000 0.809 1083 L CB 1.158 43.078 42.059 -0.233 0.000 1.280 1083 L HN 0.226 nan 8.230 nan 0.000 0.447 1084 D N 0.288 120.728 120.400 0.067 0.000 2.299 1084 D HA 0.456 5.096 4.640 0.001 0.000 0.243 1084 D C -0.220 176.119 176.300 0.065 0.000 0.982 1084 D CA -0.351 53.702 54.000 0.088 0.000 0.924 1084 D CB 2.013 42.851 40.800 0.062 0.000 1.238 1084 D HN 0.584 nan 8.370 nan 0.000 0.484 1085 A N 1.112 123.971 122.820 0.065 0.000 2.565 1085 A HA 0.225 4.546 4.320 0.001 0.000 0.237 1085 A C 1.177 178.736 177.584 -0.042 0.000 1.053 1085 A CA 0.272 52.318 52.037 0.015 0.000 0.755 1085 A CB -0.407 18.593 19.000 0.000 0.000 0.980 1085 A HN 0.781 nan 8.150 nan 0.000 0.506 1086 L N -0.420 120.762 121.223 -0.067 0.000 4.950 1086 L HA -0.186 4.155 4.340 0.001 0.000 0.413 1086 L C -0.369 176.504 176.870 0.004 0.000 1.020 1086 L CA 0.447 55.241 54.840 -0.077 0.000 1.239 1086 L CB -2.081 39.825 42.059 -0.255 0.000 2.004 1086 L HN 0.681 nan 8.230 nan 0.000 0.658 1087 D N 1.206 121.601 120.400 -0.007 0.000 2.372 1087 D HA 0.495 5.136 4.640 0.001 0.000 0.243 1087 D C 0.376 176.664 176.300 -0.020 0.000 1.121 1087 D CA 0.007 54.008 54.000 0.001 0.000 0.898 1087 D CB 0.905 41.692 40.800 -0.022 0.000 1.202 1087 D HN 0.113 nan 8.370 nan 0.000 0.428 1088 L N 1.675 122.892 121.223 -0.009 0.000 2.326 1088 L HA 0.467 4.808 4.340 0.001 0.000 0.278 1088 L C 0.152 176.971 176.870 -0.084 0.000 1.092 1088 L CA -0.669 54.146 54.840 -0.042 0.000 0.810 1088 L CB 0.975 42.990 42.059 -0.073 0.000 1.153 1088 L HN 0.161 nan 8.230 nan 0.000 0.439 1089 V N -1.259 118.584 119.914 -0.118 0.000 3.114 1089 V HA 0.511 4.632 4.120 0.001 0.000 0.308 1089 V C -1.429 174.583 176.094 -0.135 0.000 1.168 1089 V CA -1.120 61.127 62.300 -0.088 0.000 1.015 1089 V CB 1.689 33.476 31.823 -0.060 0.000 1.050 1089 V HN 0.669 nan 8.190 nan 0.000 0.433 1090 W N 1.395 122.730 121.300 0.059 0.000 2.322 1090 W HA 0.764 5.426 4.660 0.002 0.000 0.307 1090 W C 0.340 176.922 176.519 0.104 0.000 1.220 1090 W CA 0.183 57.585 57.345 0.095 0.000 1.210 1090 W CB 1.530 31.031 29.460 0.068 0.000 1.223 1090 W HN 0.973 nan 8.180 nan 0.000 0.511 1091 A N 3.784 126.848 122.820 0.406 0.000 2.330 1091 A HA 0.642 4.963 4.320 0.001 0.000 0.313 1091 A C -1.153 176.679 177.584 0.413 0.000 1.124 1091 A CA -0.955 51.272 52.037 0.317 0.000 0.774 1091 A CB 1.186 20.289 19.000 0.171 0.000 1.198 1091 A HN 0.425 nan 8.150 nan 0.000 0.465 1092 K N 1.795 122.377 120.400 0.303 0.000 2.265 1092 K HA 0.590 4.910 4.320 0.001 0.000 0.267 1092 K C -1.206 175.551 176.600 0.262 0.000 0.994 1092 K CA -0.134 56.316 56.287 0.273 0.000 0.860 1092 K CB 0.664 33.281 32.500 0.195 0.000 1.099 1092 K HN 0.651 nan 8.250 nan 0.000 0.448 1093 C N 3.736 123.208 119.300 0.286 0.000 2.391 1093 C HA 0.507 4.967 4.460 0.001 0.000 0.339 1093 C C -0.140 174.995 174.990 0.242 0.000 1.205 1093 C CA -1.016 58.173 59.018 0.285 0.000 1.937 1093 C CB 1.048 28.995 27.740 0.345 0.000 2.341 1093 C HN 0.806 nan 8.230 nan 0.000 0.516 1094 R N 1.034 121.635 120.500 0.168 0.000 2.537 1094 R HA 0.209 4.550 4.340 0.001 0.000 0.281 1094 R C 1.327 177.616 176.300 -0.018 0.000 0.988 1094 R CA 1.496 57.642 56.100 0.077 0.000 1.077 1094 R CB -0.323 30.008 30.300 0.051 0.000 0.932 1094 R HN 1.306 nan 8.270 nan 0.000 0.409 1095 G N 3.000 111.766 108.800 -0.056 0.000 2.245 1095 G HA2 -0.329 3.632 3.960 0.001 0.000 0.264 1095 G HA3 -0.329 3.632 3.960 0.001 0.000 0.264 1095 G C -0.378 174.384 174.900 -0.229 0.000 0.985 1095 G CA 0.699 45.692 45.100 -0.179 0.000 0.625 1095 G HN 0.599 nan 8.290 nan 0.000 0.536 1096 Y N 1.551 121.861 120.300 0.017 0.000 2.528 1096 Y HA 0.609 5.160 4.550 0.002 0.000 0.335 1096 Y C -1.661 174.276 175.900 0.061 0.000 1.093 1096 Y CA -2.252 55.859 58.100 0.019 0.000 1.134 1096 Y CB 1.582 40.024 38.460 -0.030 0.000 1.253 1096 Y HN -0.021 nan 8.280 nan 0.000 0.478 1097 P HA 0.105 nan 4.420 nan 0.000 0.274 1097 P C -0.695 176.764 177.300 0.264 0.000 1.246 1097 P CA -0.395 62.825 63.100 0.200 0.000 0.795 1097 P CB 0.739 32.539 31.700 0.167 0.000 1.006 1098 S N 0.484 116.311 115.700 0.212 0.000 2.558 1098 S HA 0.051 4.521 4.470 0.001 0.000 0.293 1098 S C -0.309 174.612 174.600 0.535 0.000 1.292 1098 S CA 0.547 58.947 58.200 0.333 0.000 1.063 1098 S CB -0.611 62.704 63.200 0.191 0.000 0.831 1098 S HN 0.429 nan 8.310 nan 0.000 0.499 1099 Y N 2.980 123.560 120.300 0.467 0.000 2.457 1099 Y HA 0.405 4.955 4.550 0.000 0.000 0.343 1099 Y C -2.730 173.357 175.900 0.312 0.000 0.994 1099 Y CA -2.369 55.953 58.100 0.369 0.000 1.031 1099 Y CB 1.737 40.262 38.460 0.109 0.000 1.246 1099 Y HN 0.418 nan 8.280 nan 0.000 0.449 1100 P HA 0.370 nan 4.420 nan 0.000 0.268 1100 P C -1.328 176.155 177.300 0.305 0.000 1.204 1100 P CA 0.387 63.411 63.100 -0.126 0.000 0.768 1100 P CB 0.856 32.365 31.700 -0.318 0.000 0.842 1101 A N 2.822 125.717 122.820 0.126 0.000 2.581 1101 A HA 0.733 5.053 4.320 0.001 0.000 0.290 1101 A C -2.034 175.458 177.584 -0.153 0.000 1.119 1101 A CA -0.509 51.451 52.037 -0.129 0.000 0.670 1101 A CB 0.969 19.689 19.000 -0.467 0.000 1.280 1101 A HN 0.469 nan 8.150 nan 0.000 0.425 1102 L N 0.823 121.800 121.223 -0.411 0.000 2.362 1102 L HA 0.671 5.012 4.340 0.001 0.000 0.275 1102 L C -0.908 175.786 176.870 -0.293 0.000 0.998 1102 L CA -0.397 54.259 54.840 -0.306 0.000 0.820 1102 L CB 1.238 42.998 42.059 -0.497 0.000 1.270 1102 L HN 0.611 nan 8.230 nan 0.000 0.415 1103 I N 5.739 126.200 120.570 -0.180 0.000 2.496 1103 I HA 0.214 4.384 4.170 0.001 0.000 0.285 1103 I C -0.278 175.780 176.117 -0.098 0.000 1.080 1103 I CA -0.085 61.140 61.300 -0.126 0.000 1.404 1103 I CB 0.649 38.612 38.000 -0.061 0.000 1.403 1103 I HN 0.401 nan 8.210 nan 0.000 0.539 1104 I N 5.072 125.595 120.570 -0.079 0.000 2.530 1104 I HA 0.206 4.376 4.170 0.001 0.000 0.297 1104 I C -0.104 175.999 176.117 -0.023 0.000 1.011 1104 I CA -0.537 60.741 61.300 -0.036 0.000 1.107 1104 I CB 1.726 39.766 38.000 0.067 0.000 1.285 1104 I HN 0.476 nan 8.210 nan 0.000 0.436 1105 D N 8.115 128.510 120.400 -0.009 0.000 2.343 1105 D HA 0.198 4.838 4.640 0.001 0.000 0.255 1105 D C -1.738 174.561 176.300 -0.001 0.000 1.187 1105 D CA -1.819 52.187 54.000 0.010 0.000 0.875 1105 D CB 1.710 42.515 40.800 0.008 0.000 1.136 1105 D HN 0.170 nan 8.370 nan 0.000 0.469 1106 P HA -0.044 nan 4.420 nan 0.000 0.223 1106 P C 0.434 177.748 177.300 0.022 0.000 1.151 1106 P CA 0.904 64.024 63.100 0.033 0.000 0.787 1106 P CB 0.274 32.092 31.700 0.197 0.000 0.788 1107 K N -0.284 120.131 120.400 0.026 0.000 2.410 1107 K HA 0.175 4.496 4.320 0.001 0.000 0.200 1107 K C 1.036 177.636 176.600 0.000 0.000 1.023 1107 K CA -0.259 56.035 56.287 0.012 0.000 1.149 1107 K CB -0.339 32.173 32.500 0.019 0.000 0.859 1107 K HN 0.299 nan 8.250 nan 0.000 0.514 1108 M N 0.928 120.524 119.600 -0.007 0.000 2.247 1108 M HA 0.091 4.571 4.480 0.001 0.000 0.318 1108 M C -2.369 173.920 176.300 -0.019 0.000 1.054 1108 M CA -0.955 54.337 55.300 -0.014 0.000 1.117 1108 M CB -0.590 31.998 32.600 -0.020 0.000 1.515 1108 M HN -0.278 nan 8.290 nan 0.000 0.442 1109 P HA 0.049 nan 4.420 nan 0.000 0.264 1109 P C -0.068 177.214 177.300 -0.030 0.000 1.193 1109 P CA -0.139 62.948 63.100 -0.021 0.000 0.763 1109 P CB 0.406 32.094 31.700 -0.019 0.000 0.810 1110 R N 2.880 123.364 120.500 -0.027 0.000 2.241 1110 R HA -0.104 4.237 4.340 0.001 0.000 0.224 1110 R C 1.242 177.523 176.300 -0.033 0.000 1.101 1110 R CA 1.062 57.143 56.100 -0.031 0.000 0.995 1110 R CB -0.448 29.836 30.300 -0.027 0.000 0.870 1110 R HN 0.608 nan 8.270 nan 0.000 0.463 1111 E N 0.159 120.340 120.200 -0.032 0.000 2.489 1111 E HA 0.157 4.508 4.350 0.001 0.000 0.193 1111 E C 0.760 177.320 176.600 -0.066 0.000 1.057 1111 E CA 0.537 56.916 56.400 -0.035 0.000 0.866 1111 E CB -0.039 29.649 29.700 -0.020 0.000 0.916 1111 E HN 0.212 nan 8.360 nan 0.000 0.500 1112 G N 1.644 110.397 108.800 -0.079 0.000 2.712 1112 G HA2 -0.043 3.918 3.960 0.001 0.000 0.683 1112 G HA3 -0.043 3.918 3.960 0.001 0.000 0.683 1112 G C -0.394 174.409 174.900 -0.162 0.000 1.320 1112 G CA -0.205 44.814 45.100 -0.135 0.000 0.847 1112 G HN 0.370 nan 8.290 nan 0.000 0.553 1113 M N -1.888 117.566 119.600 -0.242 0.000 2.682 1113 M HA 0.846 5.326 4.480 0.001 0.000 0.272 1113 M C -1.643 174.475 176.300 -0.303 0.000 1.232 1113 M CA -1.060 54.127 55.300 -0.189 0.000 0.849 1113 M CB 1.965 34.534 32.600 -0.052 0.000 1.695 1113 M HN 0.576 nan 8.290 nan 0.000 0.481 1114 F N 0.505 120.480 119.950 0.042 0.000 2.482 1114 F HA 0.480 5.008 4.527 0.001 0.000 0.331 1114 F C -0.486 175.358 175.800 0.073 0.000 1.115 1114 F CA -0.441 57.592 58.000 0.054 0.000 0.955 1114 F CB 1.455 40.470 39.000 0.024 0.000 1.136 1114 F HN 0.690 nan 8.300 nan 0.000 0.452 1115 H N 3.781 122.946 119.070 0.158 0.000 2.623 1115 H HA 0.278 4.835 4.556 0.001 0.000 0.299 1115 H C -0.093 175.283 175.328 0.079 0.000 1.052 1115 H CA -0.721 55.352 56.048 0.043 0.000 1.231 1115 H CB -0.283 29.540 29.762 0.102 0.000 1.389 1115 H HN 0.539 nan 8.280 nan 0.000 0.469 1116 H N 3.867 122.857 119.070 -0.133 0.000 2.527 1116 H HA -0.211 4.346 4.556 0.001 0.000 0.321 1116 H C 1.443 176.737 175.328 -0.058 0.000 1.092 1116 H CA 1.252 57.213 56.048 -0.144 0.000 1.118 1116 H CB -1.425 28.174 29.762 -0.272 0.000 1.536 1116 H HN 1.102 nan 8.280 nan 0.000 0.407 1117 G N -1.196 107.646 108.800 0.071 0.000 2.184 1117 G HA2 -0.328 3.633 3.960 0.001 0.000 0.264 1117 G HA3 -0.328 3.633 3.960 0.001 0.000 0.264 1117 G C 0.327 175.328 174.900 0.169 0.000 0.975 1117 G CA 0.291 45.401 45.100 0.016 0.000 0.642 1117 G HN 0.521 nan 8.290 nan 0.000 0.536 1118 V N 3.102 123.165 119.914 0.249 0.000 2.370 1118 V HA 0.488 4.608 4.120 0.001 0.000 0.279 1118 V C -1.634 174.662 176.094 0.338 0.000 1.029 1118 V CA -1.609 60.844 62.300 0.254 0.000 0.870 1118 V CB 1.779 33.688 31.823 0.143 0.000 0.984 1118 V HN 0.200 nan 8.190 nan 0.000 0.451 1119 P HA 0.288 nan 4.420 nan 0.000 0.282 1119 P C -0.835 176.477 177.300 0.021 0.000 1.274 1119 P CA -0.203 62.920 63.100 0.039 0.000 0.770 1119 P CB 1.011 32.719 31.700 0.013 0.000 0.867 1120 I N 5.942 126.493 120.570 -0.032 0.000 2.342 1120 I HA 0.270 4.440 4.170 0.001 0.000 0.291 1120 I C -2.006 174.096 176.117 -0.025 0.000 1.010 1120 I CA -3.042 58.256 61.300 -0.003 0.000 1.308 1120 I CB 0.407 38.408 38.000 0.001 0.000 1.400 1120 I HN 0.114 nan 8.210 nan 0.000 0.488 1121 P HA 0.084 nan 4.420 nan 0.000 0.268 1121 P C -0.328 177.069 177.300 0.162 0.000 1.204 1121 P CA -0.131 63.005 63.100 0.060 0.000 0.768 1121 P CB 0.527 32.237 31.700 0.018 0.000 0.842 1122 V N 6.615 126.597 119.914 0.113 0.000 2.530 1122 V HA 0.194 4.314 4.120 0.001 0.000 0.282 1122 V C -1.858 174.247 176.094 0.017 0.000 1.048 1122 V CA -1.503 60.831 62.300 0.057 0.000 0.997 1122 V CB 0.572 32.389 31.823 -0.010 0.000 0.987 1122 V HN 0.553 nan 8.190 nan 0.000 0.477 1123 P HA 0.249 nan 4.420 nan 0.000 0.271 1123 P C -2.572 174.470 177.300 -0.430 0.000 1.220 1123 P CA -1.194 61.475 63.100 -0.718 0.000 0.768 1123 P CB -0.079 31.192 31.700 -0.716 0.000 0.848 1124 P HA 0.081 nan 4.420 nan 0.000 0.269 1124 P C 1.125 178.307 177.300 -0.196 0.000 1.215 1124 P CA -0.031 62.932 63.100 -0.228 0.000 0.780 1124 P CB 0.471 32.063 31.700 -0.180 0.000 0.898 1125 L N 0.783 121.939 121.223 -0.113 0.000 2.079 1125 L HA -0.212 4.129 4.340 0.001 0.000 0.210 1125 L C 2.292 179.118 176.870 -0.074 0.000 1.081 1125 L CA 1.645 56.436 54.840 -0.082 0.000 0.752 1125 L CB -0.613 41.412 42.059 -0.056 0.000 0.896 1125 L HN 0.552 nan 8.230 nan 0.000 0.433 1126 E N 0.206 120.363 120.200 -0.072 0.000 2.106 1126 E HA -0.176 4.175 4.350 0.001 0.000 0.192 1126 E C 2.237 178.813 176.600 -0.040 0.000 0.984 1126 E CA 1.226 57.597 56.400 -0.049 0.000 0.806 1126 E CB 0.187 29.867 29.700 -0.033 0.000 0.750 1126 E HN 0.300 nan 8.360 nan 0.000 0.458 1127 V N 1.503 121.362 119.914 -0.091 0.000 2.343 1127 V HA -0.267 3.853 4.120 0.001 0.000 0.247 1127 V C 2.470 178.668 176.094 0.174 0.000 1.051 1127 V CA 1.388 63.668 62.300 -0.034 0.000 1.036 1127 V CB -0.424 31.131 31.823 -0.448 0.000 0.654 1127 V HN 0.338 nan 8.190 nan 0.000 0.451 1128 L N -0.188 121.067 121.223 0.054 0.000 2.083 1128 L HA -0.197 4.144 4.340 0.001 0.000 0.209 1128 L C 2.594 179.428 176.870 -0.060 0.000 1.083 1128 L CA 1.852 56.754 54.840 0.103 0.000 0.752 1128 L CB -0.637 41.428 42.059 0.011 0.000 0.899 1128 L HN 0.339 nan 8.230 nan 0.000 0.433 1129 K N 0.717 121.076 120.400 -0.069 0.000 2.026 1129 K HA -0.197 4.124 4.320 0.001 0.000 0.208 1129 K C 2.230 178.735 176.600 -0.158 0.000 1.048 1129 K CA 1.177 57.401 56.287 -0.105 0.000 0.929 1129 K CB -0.091 32.367 32.500 -0.070 0.000 0.713 1129 K HN 0.216 nan 8.250 nan 0.000 0.439 1130 L N 0.789 121.941 121.223 -0.118 0.000 2.043 1130 L HA -0.167 4.174 4.340 0.001 0.000 0.212 1130 L C 2.268 178.871 176.870 -0.446 0.000 1.075 1130 L CA 2.098 56.846 54.840 -0.153 0.000 0.752 1130 L CB -0.967 41.099 42.059 0.012 0.000 0.891 1130 L HN 0.499 nan 8.230 nan 0.000 0.432 1131 G N -0.851 107.457 108.800 -0.820 0.000 2.418 1131 G HA2 -0.326 3.634 3.960 0.001 0.000 0.217 1131 G HA3 -0.326 3.634 3.960 0.001 0.000 0.217 1131 G C 1.415 175.708 174.900 -1.011 0.000 1.158 1131 G CA 0.807 44.738 45.100 -1.948 0.000 0.771 1131 G HN 0.524 nan 8.290 nan 0.000 0.545 1132 E N 0.231 120.071 120.200 -0.599 0.000 2.077 1132 E HA -0.183 4.167 4.350 0.001 0.000 0.193 1132 E C 2.540 178.969 176.600 -0.285 0.000 0.989 1132 E CA 1.211 57.392 56.400 -0.364 0.000 0.800 1132 E CB -0.144 29.416 29.700 -0.234 0.000 0.746 1132 E HN 0.610 nan 8.360 nan 0.000 0.452 1133 Q N -0.159 119.488 119.800 -0.254 0.000 2.050 1133 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 1133 Q C 2.304 178.195 176.000 -0.181 0.000 0.980 1133 Q CA 1.880 57.576 55.803 -0.178 0.000 0.840 1133 Q CB -0.184 28.473 28.738 -0.135 0.000 0.898 1133 Q HN 0.399 nan 8.270 nan 0.000 0.424 1134 M N -0.045 119.408 119.600 -0.245 0.000 2.229 1134 M HA -0.116 4.364 4.480 0.001 0.000 0.264 1134 M C 2.007 178.203 176.300 -0.175 0.000 1.063 1134 M CA 1.195 56.384 55.300 -0.185 0.000 1.114 1134 M CB -0.121 32.365 32.600 -0.189 0.000 1.387 1134 M HN 0.170 nan 8.290 nan 0.000 0.420 1135 T N -0.200 114.201 114.554 -0.255 0.000 2.857 1135 T HA -0.156 4.194 4.350 0.001 0.000 0.266 1135 T C 1.765 176.392 174.700 -0.121 0.000 1.048 1135 T CA 1.062 63.047 62.100 -0.192 0.000 1.139 1135 T CB -0.162 68.557 68.868 -0.249 0.000 0.874 1135 T HN 0.457 nan 8.240 nan 0.000 0.455 1136 Q N 0.848 120.572 119.800 -0.126 0.000 2.079 1136 Q HA -0.156 4.184 4.340 0.001 0.000 0.200 1136 Q C 2.318 178.281 176.000 -0.062 0.000 0.974 1136 Q CA 1.389 57.141 55.803 -0.085 0.000 0.840 1136 Q CB -0.087 28.598 28.738 -0.088 0.000 0.898 1136 Q HN 0.600 nan 8.270 nan 0.000 0.430 1137 E N -0.468 119.693 120.200 -0.066 0.000 2.072 1137 E HA -0.162 4.189 4.350 0.001 0.000 0.191 1137 E C 1.687 178.271 176.600 -0.028 0.000 0.985 1137 E CA 1.021 57.395 56.400 -0.042 0.000 0.801 1137 E CB -0.046 29.630 29.700 -0.040 0.000 0.750 1137 E HN 0.433 nan 8.360 nan 0.000 0.452 1138 A N 0.686 123.487 122.820 -0.031 0.000 2.016 1138 A HA 0.015 4.336 4.320 0.001 0.000 0.217 1138 A C 1.060 178.640 177.584 -0.006 0.000 1.162 1138 A CA 0.748 52.779 52.037 -0.010 0.000 0.662 1138 A CB -0.154 18.845 19.000 -0.001 0.000 0.812 1138 A HN 0.325 nan 8.150 nan 0.000 0.450 1139 R N -0.507 119.982 120.500 -0.019 0.000 3.333 1139 R HA -0.168 4.172 4.340 0.001 0.000 0.256 1139 R C -0.360 175.946 176.300 0.010 0.000 1.010 1139 R CA 1.211 57.305 56.100 -0.009 0.000 0.680 1139 R CB -1.696 28.601 30.300 -0.005 0.000 1.102 1139 R HN 0.787 nan 8.270 nan 0.000 0.440 1140 E N -0.672 119.535 120.200 0.011 0.000 2.343 1140 E HA 0.160 4.510 4.350 0.001 0.000 0.278 1140 E C -1.256 175.368 176.600 0.040 0.000 0.910 1140 E CA -1.005 55.422 56.400 0.044 0.000 0.757 1140 E CB 1.152 30.884 29.700 0.052 0.000 1.218 1140 E HN 0.279 nan 8.360 nan 0.000 0.435 1141 H N 3.519 122.577 119.070 -0.020 0.000 2.886 1141 H HA 0.283 4.839 4.556 0.001 0.000 0.329 1141 H C -0.987 174.311 175.328 -0.049 0.000 1.044 1141 H CA 0.551 56.557 56.048 -0.070 0.000 1.456 1141 H CB 0.262 29.952 29.762 -0.119 0.000 1.464 1141 H HN 0.250 nan 8.280 nan 0.000 0.573 1142 L N 6.155 127.029 121.223 -0.581 0.000 2.341 1142 L HA 0.305 4.646 4.340 0.001 0.000 0.278 1142 L C -0.743 175.947 176.870 -0.299 0.000 1.005 1142 L CA -1.017 53.699 54.840 -0.206 0.000 0.818 1142 L CB 1.253 43.365 42.059 0.089 0.000 1.259 1142 L HN 0.624 nan 8.230 nan 0.000 0.418 1143 Y N 2.372 122.665 120.300 -0.012 0.000 2.309 1143 Y HA 0.306 4.856 4.550 0.000 0.000 0.327 1143 Y C 0.118 175.940 175.900 -0.129 0.000 1.172 1143 Y CA -0.433 57.659 58.100 -0.014 0.000 1.280 1143 Y CB 1.200 39.659 38.460 -0.002 0.000 1.234 1143 Y HN 0.348 nan 8.280 nan 0.000 0.512 1144 L N 5.389 126.458 121.223 -0.258 0.000 2.281 1144 L HA 0.553 4.894 4.340 0.001 0.000 0.285 1144 L C -0.516 176.141 176.870 -0.355 0.000 1.074 1144 L CA -0.531 53.848 54.840 -0.769 0.000 0.817 1144 L CB 0.348 41.780 42.059 -1.044 0.000 1.168 1144 L HN 0.460 nan 8.230 nan 0.000 0.434 1145 V N 3.863 123.547 119.914 -0.382 0.000 2.769 1145 V HA 0.685 4.805 4.120 0.001 0.000 0.312 1145 V C -1.084 174.694 176.094 -0.528 0.000 1.061 1145 V CA -0.959 61.085 62.300 -0.427 0.000 0.931 1145 V CB 1.858 33.356 31.823 -0.540 0.000 1.010 1145 V HN 0.764 nan 8.190 nan 0.000 0.433 1146 L N 4.288 125.103 121.223 -0.680 0.000 2.319 1146 L HA 0.700 5.040 4.340 0.001 0.000 0.281 1146 L C -0.766 175.586 176.870 -0.863 0.000 1.005 1146 L CA -0.214 54.068 54.840 -0.930 0.000 0.828 1146 L CB 0.953 42.327 42.059 -1.142 0.000 1.227 1146 L HN 0.673 nan 8.230 nan 0.000 0.415 1147 F N 4.210 123.840 119.950 -0.533 0.000 2.450 1147 F HA 0.196 4.723 4.527 0.000 0.000 0.339 1147 F C 0.647 176.193 175.800 -0.424 0.000 1.146 1147 F CA 0.365 58.154 58.000 -0.353 0.000 1.267 1147 F CB 0.354 39.179 39.000 -0.292 0.000 1.178 1147 F HN 0.389 nan 8.300 nan 0.000 0.585 1148 F N 1.111 121.151 119.950 0.150 0.000 2.757 1148 F HA 0.069 4.596 4.527 0.000 0.000 0.292 1148 F C 0.763 176.668 175.800 0.175 0.000 1.204 1148 F CA -0.731 57.303 58.000 0.056 0.000 1.417 1148 F CB -1.242 37.740 39.000 -0.031 0.000 1.001 1148 F HN 0.329 nan 8.300 nan 0.000 0.508 1149 D N -1.845 118.724 120.400 0.283 0.000 2.414 1149 D HA -0.001 4.639 4.640 0.001 0.000 0.251 1149 D C 1.046 177.387 176.300 0.068 0.000 1.252 1149 D CA -0.320 53.787 54.000 0.178 0.000 0.999 1149 D CB 0.469 41.182 40.800 -0.145 0.000 1.093 1149 D HN -0.123 nan 8.370 nan 0.000 0.515 1150 N N -0.281 118.446 118.700 0.045 0.000 2.104 1150 N HA -0.130 4.610 4.740 0.001 0.000 0.190 1150 N C 1.229 176.734 175.510 -0.009 0.000 1.024 1150 N CA 1.054 54.120 53.050 0.026 0.000 0.853 1150 N CB -0.120 38.380 38.487 0.021 0.000 1.008 1150 N HN 0.360 nan 8.380 nan 0.000 0.424 1151 K N 0.708 121.084 120.400 -0.040 0.000 2.400 1151 K HA 0.127 4.447 4.320 0.001 0.000 0.194 1151 K C -0.218 176.324 176.600 -0.097 0.000 1.033 1151 K CA -0.015 56.240 56.287 -0.053 0.000 1.021 1151 K CB 0.303 32.773 32.500 -0.050 0.000 0.808 1151 K HN 0.040 nan 8.250 nan 0.000 0.505 1152 R N 1.193 121.612 120.500 -0.136 0.000 3.076 1152 R HA -0.101 4.240 4.340 0.001 0.000 0.261 1152 R C -0.147 175.935 176.300 -0.364 0.000 0.930 1152 R CA 0.812 56.751 56.100 -0.268 0.000 0.649 1152 R CB -3.026 27.095 30.300 -0.298 0.000 1.350 1152 R HN 0.437 nan 8.270 nan 0.000 0.453 1153 T N -2.665 111.749 114.554 -0.234 0.000 2.902 1153 T HA 0.658 5.009 4.350 0.001 0.000 0.280 1153 T C 0.379 174.985 174.700 -0.157 0.000 0.992 1153 T CA -0.689 61.329 62.100 -0.137 0.000 1.015 1153 T CB 1.526 70.382 68.868 -0.020 0.000 1.044 1153 T HN 0.352 nan 8.240 nan 0.000 0.520 1154 W N 0.285 121.586 121.300 0.001 0.000 2.627 1154 W HA 0.692 5.352 4.660 0.000 0.000 0.339 1154 W C 0.118 176.607 176.519 -0.050 0.000 1.058 1154 W CA -0.502 56.771 57.345 -0.121 0.000 1.223 1154 W CB 1.760 31.124 29.460 -0.161 0.000 1.389 1154 W HN 0.704 nan 8.180 nan 0.000 0.541 1155 Q N 0.897 120.727 119.800 0.049 0.000 2.511 1155 Q HA 0.456 4.796 4.340 0.001 0.000 0.289 1155 Q C -2.073 173.849 176.000 -0.131 0.000 1.021 1155 Q CA -1.014 54.843 55.803 0.089 0.000 0.785 1155 Q CB 1.438 30.339 28.738 0.272 0.000 1.472 1155 Q HN 0.458 nan 8.270 nan 0.000 0.411 1156 W N 2.647 123.993 121.300 0.077 0.000 2.478 1156 W HA 0.765 5.425 4.660 0.000 0.000 0.318 1156 W C -0.785 175.771 176.519 0.060 0.000 1.062 1156 W CA -0.293 57.076 57.345 0.039 0.000 1.210 1156 W CB 1.044 30.504 29.460 -0.001 0.000 1.325 1156 W HN 0.402 nan 8.180 nan 0.000 0.496 1157 L N 5.424 126.812 121.223 0.276 0.000 2.445 1157 L HA 0.532 4.873 4.340 0.001 0.000 0.262 1157 L C -2.159 174.868 176.870 0.262 0.000 0.974 1157 L CA -2.308 52.670 54.840 0.229 0.000 0.822 1157 L CB 2.848 45.013 42.059 0.176 0.000 1.339 1157 L HN 0.084 nan 8.230 nan 0.000 0.409 1158 P HA 0.173 nan 4.420 nan 0.000 0.276 1158 P C -0.038 177.438 177.300 0.293 0.000 1.261 1158 P CA -0.574 62.675 63.100 0.249 0.000 0.800 1158 P CB 1.114 32.915 31.700 0.168 0.000 1.066 1159 R N 0.965 121.680 120.500 0.359 0.000 2.127 1159 R HA -0.133 4.207 4.340 0.001 0.000 0.238 1159 R C 1.895 178.282 176.300 0.144 0.000 1.134 1159 R CA 2.736 58.998 56.100 0.271 0.000 0.975 1159 R CB -1.903 28.585 30.300 0.313 0.000 0.865 1159 R HN 0.617 nan 8.270 nan 0.000 0.447 1160 T N -1.831 112.807 114.554 0.140 0.000 3.025 1160 T HA -0.017 4.333 4.350 0.001 0.000 0.270 1160 T C 1.045 175.805 174.700 0.100 0.000 1.126 1160 T CA 0.859 63.022 62.100 0.104 0.000 1.105 1160 T CB -0.079 68.845 68.868 0.095 0.000 0.884 1160 T HN 0.075 nan 8.240 nan 0.000 0.522 1161 K N 0.719 121.190 120.400 0.117 0.000 2.399 1161 K HA 0.426 4.746 4.320 0.001 0.000 0.204 1161 K C -0.064 176.612 176.600 0.126 0.000 1.023 1161 K CA -0.034 56.328 56.287 0.126 0.000 1.127 1161 K CB 0.569 33.158 32.500 0.148 0.000 0.856 1161 K HN 0.450 nan 8.250 nan 0.000 0.514 1162 L N 0.481 121.758 121.223 0.089 0.000 2.381 1162 L HA 0.555 4.896 4.340 0.001 0.000 0.268 1162 L C -0.573 176.342 176.870 0.075 0.000 0.997 1162 L CA -1.217 53.663 54.840 0.066 0.000 0.818 1162 L CB 2.358 44.383 42.059 -0.057 0.000 1.310 1162 L HN -0.379 nan 8.230 nan 0.000 0.416 1163 V N 2.216 122.213 119.914 0.139 0.000 2.638 1163 V HA 0.396 4.516 4.120 0.001 0.000 0.306 1163 V C -2.350 173.861 176.094 0.194 0.000 1.052 1163 V CA -1.827 60.567 62.300 0.157 0.000 0.885 1163 V CB 2.431 34.359 31.823 0.174 0.000 0.999 1163 V HN 0.565 nan 8.190 nan 0.000 0.424 1164 P HA 0.148 nan 4.420 nan 0.000 0.266 1164 P C -0.809 176.610 177.300 0.198 0.000 1.195 1164 P CA 0.143 63.307 63.100 0.107 0.000 0.768 1164 P CB 0.547 32.291 31.700 0.073 0.000 0.838 1165 L N 2.288 123.558 121.223 0.079 0.000 2.329 1165 L HA 0.640 4.981 4.340 0.001 0.000 0.279 1165 L C 0.922 177.820 176.870 0.046 0.000 1.014 1165 L CA 0.088 54.944 54.840 0.026 0.000 0.814 1165 L CB 0.930 42.720 42.059 -0.449 0.000 1.257 1165 L HN 0.681 nan 8.230 nan 0.000 0.424 1166 G N 3.055 111.956 108.800 0.168 0.000 2.141 1166 G HA2 -0.221 3.739 3.960 0.001 0.000 0.242 1166 G HA3 -0.221 3.739 3.960 0.001 0.000 0.242 1166 G C 0.274 175.225 174.900 0.086 0.000 0.982 1166 G CA 0.281 45.442 45.100 0.101 0.000 0.662 1166 G HN 0.546 nan 8.290 nan 0.000 0.527 1167 V N -0.296 119.684 119.914 0.110 0.000 2.949 1167 V HA 0.278 4.398 4.120 0.001 0.000 0.245 1167 V C 1.014 177.158 176.094 0.082 0.000 1.086 1167 V CA 1.374 63.722 62.300 0.081 0.000 1.097 1167 V CB 0.450 32.318 31.823 0.075 0.000 0.762 1167 V HN 0.557 nan 8.190 nan 0.000 0.470 1168 N N 0.137 118.901 118.700 0.107 0.000 2.480 1168 N HA 0.198 4.938 4.740 0.001 0.000 0.289 1168 N C 0.431 175.997 175.510 0.093 0.000 1.073 1168 N CA -0.248 52.851 53.050 0.081 0.000 0.885 1168 N CB 2.279 40.802 38.487 0.060 0.000 1.421 1168 N HN 0.110 nan 8.380 nan 0.000 0.503 1169 Q N 1.299 121.144 119.800 0.076 0.000 2.119 1169 Q HA -0.099 4.242 4.340 0.001 0.000 0.201 1169 Q C 0.239 176.254 176.000 0.026 0.000 0.972 1169 Q CA 1.329 57.176 55.803 0.074 0.000 0.847 1169 Q CB 0.337 29.113 28.738 0.064 0.000 0.903 1169 Q HN 0.644 nan 8.270 nan 0.000 0.433 1170 D N 0.716 121.121 120.400 0.009 0.000 2.149 1170 D HA -0.110 4.531 4.640 0.001 0.000 0.201 1170 D C 2.017 178.284 176.300 -0.053 0.000 0.972 1170 D CA 0.482 54.468 54.000 -0.024 0.000 0.835 1170 D CB 0.011 40.800 40.800 -0.018 0.000 0.966 1170 D HN 0.173 nan 8.370 nan 0.000 0.476 1171 L N 1.275 122.478 121.223 -0.033 0.000 1.994 1171 L HA -0.200 4.140 4.340 0.001 0.000 0.208 1171 L C 1.725 178.503 176.870 -0.154 0.000 1.071 1171 L CA 1.668 56.462 54.840 -0.076 0.000 0.745 1171 L CB -0.128 41.923 42.059 -0.014 0.000 0.892 1171 L HN -0.181 nan 8.230 nan 0.000 0.431 1172 D N 0.132 120.523 120.400 -0.014 0.000 2.104 1172 D HA -0.220 4.421 4.640 0.001 0.000 0.194 1172 D C 2.187 178.335 176.300 -0.253 0.000 0.994 1172 D CA 1.525 55.534 54.000 0.016 0.000 0.830 1172 D CB -0.101 40.818 40.800 0.198 0.000 0.959 1172 D HN 0.398 nan 8.370 nan 0.000 0.452 1173 K N 0.468 120.756 120.400 -0.186 0.000 2.057 1173 K HA -0.146 4.175 4.320 0.001 0.000 0.207 1173 K C 2.092 178.560 176.600 -0.220 0.000 1.049 1173 K CA 0.925 57.096 56.287 -0.193 0.000 0.931 1173 K CB -0.054 32.380 32.500 -0.109 0.000 0.714 1173 K HN 0.214 nan 8.250 nan 0.000 0.440 1174 E N 1.352 121.420 120.200 -0.220 0.000 2.058 1174 E HA -0.224 4.127 4.350 0.001 0.000 0.194 1174 E C 1.695 178.096 176.600 -0.332 0.000 0.997 1174 E CA 1.266 57.531 56.400 -0.225 0.000 0.801 1174 E CB 0.227 29.810 29.700 -0.196 0.000 0.746 1174 E HN 0.067 nan 8.360 nan 0.000 0.450 1175 K N 0.118 120.184 120.400 -0.557 0.000 2.103 1175 K HA -0.138 4.183 4.320 0.001 0.000 0.207 1175 K C 2.130 178.363 176.600 -0.611 0.000 1.048 1175 K CA 1.342 57.131 56.287 -0.830 0.000 0.930 1175 K CB -0.323 31.009 32.500 -1.946 0.000 0.716 1175 K HN 0.367 nan 8.250 nan 0.000 0.444 1176 M N 0.485 119.795 119.600 -0.485 0.000 2.460 1176 M HA -0.079 4.402 4.480 0.001 0.000 0.263 1176 M C 1.627 177.834 176.300 -0.154 0.000 1.071 1176 M CA 0.989 56.146 55.300 -0.239 0.000 1.096 1176 M CB -0.098 32.379 32.600 -0.204 0.000 1.408 1176 M HN 0.019 nan 8.290 nan 0.000 0.463 1177 L N -0.815 120.306 121.223 -0.169 0.000 2.591 1177 L HA -0.015 4.325 4.340 0.001 0.000 0.228 1177 L C 1.817 178.635 176.870 -0.087 0.000 1.133 1177 L CA 0.111 54.887 54.840 -0.107 0.000 0.880 1177 L CB -0.309 41.690 42.059 -0.100 0.000 1.033 1177 L HN 0.273 nan 8.230 nan 0.000 0.450 1178 E N 0.741 120.879 120.200 -0.103 0.000 2.072 1178 E HA -0.061 4.289 4.350 0.001 0.000 0.191 1178 E C 1.326 177.913 176.600 -0.023 0.000 0.985 1178 E CA 0.516 56.876 56.400 -0.068 0.000 0.801 1178 E CB -0.088 29.573 29.700 -0.066 0.000 0.750 1178 E HN 0.465 nan 8.360 nan 0.000 0.452 1179 G N 0.666 109.463 108.800 -0.006 0.000 2.414 1179 G HA2 -0.097 3.863 3.960 0.001 0.000 0.236 1179 G HA3 -0.097 3.863 3.960 0.001 0.000 0.236 1179 G C 0.240 175.146 174.900 0.009 0.000 1.293 1179 G CA -0.230 44.883 45.100 0.022 0.000 0.869 1179 G HN 0.176 nan 8.290 nan 0.000 0.556 1180 R N 0.512 121.021 120.500 0.016 0.000 2.468 1180 R HA 0.192 4.532 4.340 0.001 0.000 0.280 1180 R C 0.513 176.819 176.300 0.010 0.000 0.963 1180 R CA -0.019 56.086 56.100 0.007 0.000 1.083 1180 R CB 0.496 30.799 30.300 0.004 0.000 1.200 1180 R HN 0.427 nan 8.270 nan 0.000 0.541 1181 K N -0.419 119.992 120.400 0.018 0.000 2.464 1181 K HA 0.199 4.519 4.320 0.001 0.000 0.253 1181 K C 0.529 177.142 176.600 0.022 0.000 0.933 1181 K CA -0.253 56.045 56.287 0.019 0.000 0.801 1181 K CB 2.024 34.538 32.500 0.023 0.000 1.271 1181 K HN -0.219 nan 8.250 nan 0.000 0.430 1182 S N 1.884 117.596 115.700 0.019 0.000 2.372 1182 S HA -0.214 4.257 4.470 0.001 0.000 0.227 1182 S C 1.509 176.127 174.600 0.030 0.000 1.044 1182 S CA 2.457 60.670 58.200 0.021 0.000 1.050 1182 S CB -0.347 62.864 63.200 0.017 0.000 0.901 1182 S HN 0.816 nan 8.310 nan 0.000 0.447 1183 N N 1.578 120.298 118.700 0.034 0.000 2.223 1183 N HA -0.086 4.654 4.740 0.001 0.000 0.185 1183 N C 1.781 177.325 175.510 0.057 0.000 1.016 1183 N CA 1.525 54.601 53.050 0.043 0.000 0.863 1183 N CB -0.850 37.662 38.487 0.040 0.000 0.983 1183 N HN 0.525 nan 8.380 nan 0.000 0.429 1184 I N 0.529 121.135 120.570 0.060 0.000 2.286 1184 I HA -0.094 4.076 4.170 0.001 0.000 0.245 1184 I C 2.600 178.764 176.117 0.077 0.000 1.104 1184 I CA 0.702 62.053 61.300 0.084 0.000 1.397 1184 I CB -0.160 37.890 38.000 0.083 0.000 1.072 1184 I HN 0.058 nan 8.210 nan 0.000 0.417 1185 R N 0.797 121.326 120.500 0.050 0.000 2.096 1185 R HA -0.197 4.143 4.340 0.001 0.000 0.235 1185 R C 2.289 178.611 176.300 0.036 0.000 1.127 1185 R CA 1.233 57.352 56.100 0.032 0.000 0.968 1185 R CB -0.266 30.043 30.300 0.014 0.000 0.861 1185 R HN 0.284 nan 8.270 nan 0.000 0.440 1186 K N 0.362 120.789 120.400 0.045 0.000 2.057 1186 K HA -0.137 4.184 4.320 0.001 0.000 0.207 1186 K C 2.255 178.891 176.600 0.059 0.000 1.049 1186 K CA 1.660 57.978 56.287 0.052 0.000 0.931 1186 K CB -0.122 32.408 32.500 0.049 0.000 0.714 1186 K HN 0.001 nan 8.250 nan 0.000 0.440 1187 S N -0.146 115.597 115.700 0.072 0.000 2.368 1187 S HA -0.108 4.363 4.470 0.001 0.000 0.225 1187 S C 1.896 176.506 174.600 0.018 0.000 1.030 1187 S CA 1.369 59.627 58.200 0.098 0.000 0.999 1187 S CB -0.240 63.059 63.200 0.166 0.000 0.844 1187 S HN 0.203 nan 8.310 nan 0.000 0.459 1188 V N 1.855 121.747 119.914 -0.037 0.000 2.287 1188 V HA -0.216 3.905 4.120 0.001 0.000 0.248 1188 V C 2.684 178.716 176.094 -0.103 0.000 1.053 1188 V CA 2.243 64.421 62.300 -0.203 0.000 1.027 1188 V CB -0.903 30.885 31.823 -0.058 0.000 0.646 1188 V HN 0.569 nan 8.190 nan 0.000 0.447 1189 Q N -0.709 119.089 119.800 -0.002 0.000 2.124 1189 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 1189 Q C 2.256 178.321 176.000 0.108 0.000 0.977 1189 Q CA 1.673 57.504 55.803 0.047 0.000 0.850 1189 Q CB -0.221 28.575 28.738 0.097 0.000 0.901 1189 Q HN 0.583 nan 8.270 nan 0.000 0.429 1190 I N 0.479 121.106 120.570 0.095 0.000 2.315 1190 I HA -0.257 3.914 4.170 0.001 0.000 0.248 1190 I C 2.332 178.477 176.117 0.048 0.000 1.117 1190 I CA 0.871 62.239 61.300 0.113 0.000 1.404 1190 I CB -0.262 37.792 38.000 0.089 0.000 1.071 1190 I HN 0.164 nan 8.210 nan 0.000 0.419 1191 A N -0.056 122.747 122.820 -0.029 0.000 1.930 1191 A HA -0.271 4.050 4.320 0.001 0.000 0.217 1191 A C 2.255 179.724 177.584 -0.192 0.000 1.175 1191 A CA 1.347 53.347 52.037 -0.062 0.000 0.627 1191 A CB -0.924 17.962 19.000 -0.189 0.000 0.815 1191 A HN 0.524 nan 8.150 nan 0.000 0.443 1192 Y N 0.319 120.405 120.300 -0.356 0.000 2.145 1192 Y HA -0.265 4.286 4.550 0.001 0.000 0.286 1192 Y C 2.524 178.146 175.900 -0.463 0.000 1.145 1192 Y CA 2.290 60.099 58.100 -0.484 0.000 1.148 1192 Y CB -0.376 37.825 38.460 -0.432 0.000 0.981 1192 Y HN 0.484 nan 8.280 nan 0.000 0.507 1193 H N 0.038 119.031 119.070 -0.129 0.000 2.423 1193 H HA -0.058 4.498 4.556 0.001 0.000 0.297 1193 H C 2.299 177.460 175.328 -0.277 0.000 1.075 1193 H CA 1.644 57.568 56.048 -0.207 0.000 1.342 1193 H CB -0.118 29.616 29.762 -0.047 0.000 1.395 1193 H HN 0.399 nan 8.280 nan 0.000 0.530 1194 R N 0.433 120.829 120.500 -0.173 0.000 2.096 1194 R HA -0.034 4.306 4.340 0.001 0.000 0.235 1194 R C 2.575 178.499 176.300 -0.627 0.000 1.127 1194 R CA 1.030 56.983 56.100 -0.245 0.000 0.968 1194 R CB -0.140 30.105 30.300 -0.091 0.000 0.861 1194 R HN 0.210 nan 8.270 nan 0.000 0.440 1195 A N 1.038 123.227 122.820 -1.051 0.000 1.933 1195 A HA -0.108 4.213 4.320 0.001 0.000 0.218 1195 A C 2.094 179.260 177.584 -0.697 0.000 1.175 1195 A CA 1.137 52.307 52.037 -1.446 0.000 0.628 1195 A CB -0.442 17.837 19.000 -1.201 0.000 0.814 1195 A HN 0.182 nan 8.150 nan 0.000 0.444 1196 L N -1.113 119.757 121.223 -0.589 0.000 2.217 1196 L HA -0.172 4.168 4.340 0.001 0.000 0.211 1196 L C 2.739 179.478 176.870 -0.218 0.000 1.107 1196 L CA 1.007 55.613 54.840 -0.389 0.000 0.783 1196 L CB -0.617 41.194 42.059 -0.414 0.000 0.919 1196 L HN 0.493 nan 8.230 nan 0.000 0.442 1197 Q N -0.604 119.081 119.800 -0.192 0.000 2.135 1197 Q HA -0.277 4.063 4.340 0.001 0.000 0.204 1197 Q C 2.075 178.040 176.000 -0.059 0.000 0.981 1197 Q CA 1.993 57.737 55.803 -0.099 0.000 0.856 1197 Q CB -0.246 28.453 28.738 -0.065 0.000 0.902 1197 Q HN 0.553 nan 8.270 nan 0.000 0.425 1198 H N 0.527 119.501 119.070 -0.161 0.000 2.357 1198 H HA -0.072 4.485 4.556 0.001 0.000 0.301 1198 H C 2.135 177.440 175.328 -0.038 0.000 1.082 1198 H CA 1.768 57.787 56.048 -0.047 0.000 1.342 1198 H CB 0.104 29.881 29.762 0.024 0.000 1.389 1198 H HN 0.030 nan 8.280 nan 0.000 0.511 1199 R N -0.034 120.433 120.500 -0.054 0.000 2.091 1199 R HA -0.138 4.203 4.340 0.001 0.000 0.238 1199 R C 2.304 178.523 176.300 -0.136 0.000 1.136 1199 R CA 1.752 57.801 56.100 -0.086 0.000 0.959 1199 R CB -0.295 29.963 30.300 -0.070 0.000 0.856 1199 R HN 0.295 nan 8.270 nan 0.000 0.437 1200 S N 0.325 115.953 115.700 -0.120 0.000 2.368 1200 S HA -0.102 4.369 4.470 0.001 0.000 0.225 1200 S C 1.649 176.181 174.600 -0.114 0.000 1.030 1200 S CA 1.401 59.539 58.200 -0.104 0.000 0.999 1200 S CB -0.061 63.089 63.200 -0.082 0.000 0.844 1200 S HN 0.376 nan 8.310 nan 0.000 0.459 1201 K N 0.607 120.931 120.400 -0.125 0.000 2.097 1201 K HA -0.036 4.284 4.320 0.001 0.000 0.206 1201 K C 1.957 178.469 176.600 -0.146 0.000 1.049 1201 K CA 1.130 57.347 56.287 -0.117 0.000 0.933 1201 K CB -0.299 32.143 32.500 -0.098 0.000 0.717 1201 K HN 0.167 nan 8.250 nan 0.000 0.442 1202 V N 1.367 121.151 119.914 -0.218 0.000 2.515 1202 V HA -0.211 3.910 4.120 0.001 0.000 0.250 1202 V C 1.730 177.677 176.094 -0.245 0.000 1.058 1202 V CA 1.615 63.794 62.300 -0.203 0.000 1.064 1202 V CB -0.344 31.372 31.823 -0.178 0.000 0.675 1202 V HN 0.340 nan 8.190 nan 0.000 0.461 1203 Q N -0.083 119.596 119.800 -0.200 0.000 2.365 1203 Q HA 0.283 4.623 4.340 0.001 0.000 0.203 1203 Q C 1.136 177.040 176.000 -0.160 0.000 0.929 1203 Q CA 0.419 56.102 55.803 -0.200 0.000 0.948 1203 Q CB 0.422 29.076 28.738 -0.139 0.000 1.043 1203 Q HN 0.694 nan 8.270 nan 0.000 0.505 1204 G N 1.763 110.480 108.800 -0.138 0.000 2.381 1204 G HA2 -0.270 3.690 3.960 0.001 0.000 0.281 1204 G HA3 -0.270 3.690 3.960 0.001 0.000 0.281 1204 G C -0.500 174.352 174.900 -0.081 0.000 0.984 1204 G CA 0.538 45.579 45.100 -0.099 0.000 1.339 1204 G HN 0.362 nan 8.290 nan 0.000 0.485 1205 E N 0.000 120.156 120.200 -0.073 0.000 2.725 1205 E HA 0.000 4.351 4.350 0.001 0.000 0.291 1205 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 1205 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 1205 E HN 0.000 nan 8.360 nan 0.000 0.440