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 2bov_1_B DATA FIRST_RESID 1044 DATA SEQUENCE NTYQEFTNID QAKAWGNAQY KKYGLSKSEK EAIVSYTKSA SEINGKLRQN DATA SEQUENCE KGVINGFPSN LIKQVELLDK SFNKMKTPEN IMLFRGDDPA YLGTEFQNTL DATA SEQUENCE LNSNGTINKT AFEKAKAKFL NKDRLEYGYI STSLMNVSQF AGRPIITKFK DATA SEQUENCE VAKGSKAGYI DPISAFAGQL EMLLPRHSTY HIDDMRLSSD GKQIIITATM DATA SEQUENCE MGTAINPK 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 1044 N HA 0.000 nan 4.740 nan 0.000 0.220 1044 N C 0.000 175.613 175.510 0.172 0.000 1.280 1044 N CA 0.000 53.123 53.050 0.122 0.000 0.885 1044 N CB 0.000 38.514 38.487 0.045 0.000 1.341 1045 T N 1.161 115.736 114.554 0.034 0.000 2.856 1045 T HA 0.475 4.825 4.350 -0.000 0.000 0.292 1045 T C -0.928 173.711 174.700 -0.101 0.000 0.980 1045 T CA 0.282 62.400 62.100 0.029 0.000 1.091 1045 T CB 0.097 68.945 68.868 -0.033 0.000 0.936 1045 T HN 0.227 nan 8.240 nan 0.000 0.503 1046 Y N 1.906 122.173 120.300 -0.054 0.000 2.326 1046 Y HA 0.359 4.909 4.550 -0.000 0.000 0.331 1046 Y C 0.285 176.111 175.900 -0.124 0.000 0.962 1046 Y CA -1.207 56.846 58.100 -0.078 0.000 1.167 1046 Y CB 1.604 40.026 38.460 -0.064 0.000 1.148 1046 Y HN 0.496 nan 8.280 nan 0.000 0.463 1047 Q N 3.286 122.990 119.800 -0.160 0.000 2.263 1047 Q HA 0.050 4.390 4.340 -0.000 0.000 0.270 1047 Q C -0.671 175.134 176.000 -0.325 0.000 1.104 1047 Q CA 0.361 55.979 55.803 -0.309 0.000 0.909 1047 Q CB 0.332 28.771 28.738 -0.498 0.000 1.214 1047 Q HN 0.656 nan 8.270 nan 0.000 0.400 1048 E N 4.612 124.677 120.200 -0.225 0.000 2.129 1048 E HA 0.245 4.594 4.350 -0.000 0.000 0.268 1048 E C -1.140 175.379 176.600 -0.135 0.000 0.900 1048 E CA -0.726 55.631 56.400 -0.072 0.000 0.755 1048 E CB 0.513 30.266 29.700 0.088 0.000 1.117 1048 E HN 0.526 nan 8.360 nan 0.000 0.410 1049 F N 2.143 122.107 119.950 0.023 0.000 2.518 1049 F HA 0.082 4.609 4.527 -0.000 0.000 0.359 1049 F C 1.770 177.568 175.800 -0.004 0.000 1.118 1049 F CA 0.533 58.522 58.000 -0.017 0.000 1.287 1049 F CB 1.389 40.370 39.000 -0.031 0.000 1.132 1049 F HN 0.571 nan 8.300 nan 0.000 0.587 1050 T N -2.377 112.299 114.554 0.204 0.000 2.993 1050 T HA 0.166 4.516 4.350 -0.000 0.000 0.260 1050 T C -0.025 174.723 174.700 0.081 0.000 0.939 1050 T CA -0.313 61.844 62.100 0.096 0.000 0.886 1050 T CB -0.262 68.637 68.868 0.051 0.000 1.209 1050 T HN 0.366 nan 8.240 nan 0.000 0.518 1051 N N 0.867 119.635 118.700 0.115 0.000 2.443 1051 N HA 0.460 5.199 4.740 -0.000 0.000 0.269 1051 N C 0.840 176.372 175.510 0.036 0.000 0.985 1051 N CA -0.781 52.309 53.050 0.067 0.000 0.921 1051 N CB 0.704 39.233 38.487 0.070 0.000 1.195 1051 N HN 0.101 nan 8.380 nan 0.000 0.492 1052 I N 1.649 122.227 120.570 0.013 0.000 2.248 1052 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 1052 I C 0.720 176.821 176.117 -0.026 0.000 1.107 1052 I CA 1.402 62.697 61.300 -0.008 0.000 1.373 1052 I CB -0.140 37.866 38.000 0.010 0.000 1.055 1052 I HN 0.627 nan 8.210 nan 0.000 0.418 1053 D N 0.143 120.538 120.400 -0.008 0.000 2.117 1053 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 1053 D C 2.302 178.587 176.300 -0.024 0.000 0.982 1053 D CA 0.748 54.743 54.000 -0.008 0.000 0.828 1053 D CB -0.099 40.705 40.800 0.007 0.000 0.967 1053 D HN 0.245 nan 8.370 nan 0.000 0.464 1054 Q N 0.419 120.213 119.800 -0.010 0.000 2.084 1054 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 1054 Q C 2.322 178.210 176.000 -0.186 0.000 0.978 1054 Q CA 1.350 57.162 55.803 0.015 0.000 0.844 1054 Q CB -0.528 28.296 28.738 0.144 0.000 0.898 1054 Q HN 0.329 nan 8.270 nan 0.000 0.426 1055 A N 1.378 123.927 122.820 -0.451 0.000 1.877 1055 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 1055 A C 2.163 179.496 177.584 -0.419 0.000 1.186 1055 A CA 1.950 53.433 52.037 -0.924 0.000 0.620 1055 A CB -0.500 18.121 19.000 -0.632 0.000 0.822 1055 A HN 0.319 nan 8.150 nan 0.000 0.443 1056 K N -0.423 119.861 120.400 -0.192 0.000 2.026 1056 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 1056 K C 2.196 178.712 176.600 -0.140 0.000 1.048 1056 K CA 1.302 57.530 56.287 -0.099 0.000 0.929 1056 K CB -0.374 32.128 32.500 0.002 0.000 0.713 1056 K HN 0.356 nan 8.250 nan 0.000 0.439 1057 A N 0.655 123.427 122.820 -0.080 0.000 1.883 1057 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 1057 A C 1.965 179.515 177.584 -0.057 0.000 1.186 1057 A CA 1.690 53.700 52.037 -0.046 0.000 0.624 1057 A CB -1.234 17.771 19.000 0.007 0.000 0.822 1057 A HN 0.728 nan 8.150 nan 0.000 0.444 1058 W N 0.492 121.654 121.300 -0.230 0.000 2.333 1058 W HA -0.117 4.543 4.660 -0.000 0.000 0.316 1058 W C 2.344 178.673 176.519 -0.317 0.000 1.215 1058 W CA 2.521 59.755 57.345 -0.186 0.000 1.278 1058 W CB -0.691 28.698 29.460 -0.120 0.000 1.154 1058 W HN 0.289 nan 8.180 nan 0.000 0.486 1059 G N -0.044 108.545 108.800 -0.351 0.000 2.476 1059 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.218 1059 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.218 1059 G C 1.264 175.724 174.900 -0.733 0.000 1.164 1059 G CA 1.455 45.885 45.100 -1.117 0.000 0.768 1059 G HN 0.476 nan 8.290 nan 0.000 0.560 1060 N N 0.833 119.275 118.700 -0.431 0.000 2.149 1060 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 1060 N C 2.541 177.945 175.510 -0.176 0.000 1.019 1060 N CA 0.823 53.788 53.050 -0.141 0.000 0.857 1060 N CB -0.172 38.271 38.487 -0.074 0.000 0.997 1060 N HN 0.379 nan 8.380 nan 0.000 0.426 1061 A N 1.056 123.709 122.820 -0.278 0.000 1.902 1061 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 1061 A C 2.129 179.473 177.584 -0.399 0.000 1.181 1061 A CA 1.252 53.110 52.037 -0.300 0.000 0.623 1061 A CB -0.218 18.586 19.000 -0.327 0.000 0.818 1061 A HN 0.199 nan 8.150 nan 0.000 0.443 1062 Q N -1.662 117.800 119.800 -0.564 0.000 2.062 1062 Q HA -0.109 4.231 4.340 -0.000 0.000 0.196 1062 Q C 1.983 177.394 176.000 -0.982 0.000 0.967 1062 Q CA 1.623 57.036 55.803 -0.650 0.000 0.832 1062 Q CB -0.959 27.402 28.738 -0.628 0.000 0.899 1062 Q HN 0.801 nan 8.270 nan 0.000 0.442 1063 Y N 2.427 122.196 120.300 -0.885 0.000 2.114 1063 Y HA -0.289 4.261 4.550 -0.000 0.000 0.282 1063 Y C 2.380 177.947 175.900 -0.555 0.000 1.165 1063 Y CA 2.226 59.819 58.100 -0.843 0.000 1.148 1063 Y CB -0.077 38.319 38.460 -0.108 0.000 0.972 1063 Y HN 0.062 nan 8.280 nan 0.000 0.504 1064 K N 0.282 120.517 120.400 -0.276 0.000 2.211 1064 K HA -0.213 4.107 4.320 -0.000 0.000 0.204 1064 K C 1.778 178.211 176.600 -0.279 0.000 1.047 1064 K CA 1.750 57.910 56.287 -0.212 0.000 0.935 1064 K CB -0.099 32.342 32.500 -0.098 0.000 0.728 1064 K HN 0.356 nan 8.250 nan 0.000 0.452 1065 K N -0.863 119.319 120.400 -0.363 0.000 2.314 1065 K HA -0.034 4.286 4.320 -0.000 0.000 0.198 1065 K C 1.658 178.177 176.600 -0.134 0.000 1.045 1065 K CA 0.341 56.489 56.287 -0.232 0.000 0.988 1065 K CB 0.071 32.449 32.500 -0.204 0.000 0.783 1065 K HN 0.076 nan 8.250 nan 0.000 0.484 1066 Y N 0.934 121.113 120.300 -0.201 0.000 2.114 1066 Y HA -0.123 4.427 4.550 -0.000 0.000 0.282 1066 Y C 1.731 177.525 175.900 -0.177 0.000 1.165 1066 Y CA 1.152 59.133 58.100 -0.197 0.000 1.148 1066 Y CB -1.088 37.208 38.460 -0.272 0.000 0.972 1066 Y HN 0.254 nan 8.280 nan 0.000 0.504 1067 G N 0.460 109.228 108.800 -0.053 0.000 2.298 1067 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.287 1067 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.287 1067 G C -0.252 174.616 174.900 -0.053 0.000 1.075 1067 G CA 0.109 45.172 45.100 -0.062 0.000 0.960 1067 G HN 0.297 nan 8.290 nan 0.000 0.502 1068 L N 1.086 122.263 121.223 -0.078 0.000 2.380 1068 L HA 0.430 4.770 4.340 -0.000 0.000 0.273 1068 L C 1.612 178.454 176.870 -0.046 0.000 1.138 1068 L CA -0.002 54.796 54.840 -0.070 0.000 0.832 1068 L CB 0.982 42.993 42.059 -0.080 0.000 1.124 1068 L HN 0.568 nan 8.230 nan 0.000 0.454 1069 S N 2.184 117.863 115.700 -0.036 0.000 2.606 1069 S HA 0.045 4.515 4.470 -0.000 0.000 0.257 1069 S C 0.972 175.566 174.600 -0.010 0.000 1.327 1069 S CA -0.339 57.849 58.200 -0.020 0.000 0.984 1069 S CB 0.876 64.067 63.200 -0.016 0.000 0.941 1069 S HN 0.732 nan 8.310 nan 0.000 0.576 1070 K N 0.246 120.646 120.400 -0.001 0.000 2.097 1070 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 1070 K C 2.156 178.761 176.600 0.008 0.000 1.050 1070 K CA 1.396 57.688 56.287 0.009 0.000 0.938 1070 K CB -0.551 31.955 32.500 0.010 0.000 0.718 1070 K HN 0.572 nan 8.250 nan 0.000 0.442 1071 S N 1.051 116.752 115.700 0.002 0.000 2.383 1071 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 1071 S C 1.495 176.092 174.600 -0.005 0.000 1.026 1071 S CA 1.377 59.578 58.200 0.002 0.000 0.981 1071 S CB -0.149 63.053 63.200 0.003 0.000 0.818 1071 S HN 0.414 nan 8.310 nan 0.000 0.472 1072 E N 0.940 121.129 120.200 -0.018 0.000 2.152 1072 E HA -0.071 4.278 4.350 -0.000 0.000 0.192 1072 E C 2.041 178.622 176.600 -0.033 0.000 0.983 1072 E CA 0.743 57.118 56.400 -0.041 0.000 0.818 1072 E CB -0.021 29.638 29.700 -0.069 0.000 0.758 1072 E HN 0.428 nan 8.360 nan 0.000 0.467 1073 K N 1.018 121.417 120.400 -0.002 0.000 2.025 1073 K HA -0.124 4.195 4.320 -0.000 0.000 0.207 1073 K C 2.062 178.678 176.600 0.027 0.000 1.049 1073 K CA 1.144 57.452 56.287 0.034 0.000 0.933 1073 K CB -0.011 32.528 32.500 0.066 0.000 0.714 1073 K HN 0.111 nan 8.250 nan 0.000 0.438 1074 E N 0.756 120.968 120.200 0.020 0.000 2.077 1074 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 1074 E C 2.109 178.719 176.600 0.017 0.000 0.989 1074 E CA 0.989 57.401 56.400 0.019 0.000 0.800 1074 E CB -0.138 29.572 29.700 0.017 0.000 0.746 1074 E HN 0.321 nan 8.360 nan 0.000 0.452 1075 A N 1.307 124.131 122.820 0.007 0.000 1.940 1075 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 1075 A C 2.170 179.759 177.584 0.008 0.000 1.176 1075 A CA 1.176 53.216 52.037 0.005 0.000 0.631 1075 A CB -0.559 18.433 19.000 -0.015 0.000 0.814 1075 A HN 0.141 nan 8.150 nan 0.000 0.446 1076 I N -0.670 119.895 120.570 -0.008 0.000 2.286 1076 I HA -0.172 3.997 4.170 -0.000 0.000 0.245 1076 I C 2.314 178.476 176.117 0.076 0.000 1.104 1076 I CA 0.905 62.212 61.300 0.012 0.000 1.397 1076 I CB -0.323 37.660 38.000 -0.027 0.000 1.072 1076 I HN 0.139 nan 8.210 nan 0.000 0.417 1077 V N 0.117 120.059 119.914 0.046 0.000 2.332 1077 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 1077 V C 2.622 178.734 176.094 0.030 0.000 1.055 1077 V CA 2.300 64.621 62.300 0.036 0.000 1.038 1077 V CB -0.682 31.156 31.823 0.025 0.000 0.651 1077 V HN 0.478 nan 8.190 nan 0.000 0.450 1078 S N -1.116 114.606 115.700 0.036 0.000 2.382 1078 S HA -0.250 4.220 4.470 -0.000 0.000 0.228 1078 S C 2.014 176.631 174.600 0.029 0.000 1.027 1078 S CA 1.804 60.020 58.200 0.026 0.000 0.991 1078 S CB -0.454 62.765 63.200 0.032 0.000 0.823 1078 S HN 0.704 nan 8.310 nan 0.000 0.469 1079 Y N 2.619 122.889 120.300 -0.049 0.000 2.181 1079 Y HA -0.126 4.424 4.550 -0.000 0.000 0.288 1079 Y C 2.646 178.529 175.900 -0.028 0.000 1.146 1079 Y CA 2.331 60.397 58.100 -0.057 0.000 1.164 1079 Y CB -1.119 37.259 38.460 -0.137 0.000 0.982 1079 Y HN 0.462 nan 8.280 nan 0.000 0.515 1080 T N -2.362 112.119 114.554 -0.122 0.000 3.007 1080 T HA -0.096 4.254 4.350 -0.000 0.000 0.270 1080 T C 1.617 176.216 174.700 -0.169 0.000 1.107 1080 T CA 1.396 63.385 62.100 -0.185 0.000 1.118 1080 T CB -0.293 68.565 68.868 -0.017 0.000 0.889 1080 T HN 0.370 nan 8.240 nan 0.000 0.506 1081 K N 1.236 121.563 120.400 -0.121 0.000 2.314 1081 K HA 0.126 4.446 4.320 -0.000 0.000 0.198 1081 K C 0.713 177.251 176.600 -0.105 0.000 1.045 1081 K CA 0.821 57.057 56.287 -0.085 0.000 0.988 1081 K CB 0.436 32.910 32.500 -0.044 0.000 0.783 1081 K HN 0.504 nan 8.250 nan 0.000 0.484 1082 S N -1.166 114.441 115.700 -0.155 0.000 2.612 1082 S HA 0.370 4.839 4.470 -0.000 0.000 0.203 1082 S C 0.587 175.068 174.600 -0.199 0.000 0.965 1082 S CA -0.415 57.705 58.200 -0.134 0.000 1.157 1082 S CB 1.013 64.171 63.200 -0.071 0.000 1.526 1082 S HN 0.146 nan 8.310 nan 0.000 0.423 1083 A N 2.089 124.682 122.820 -0.378 0.000 1.902 1083 A HA -0.037 4.282 4.320 -0.000 0.000 0.217 1083 A C 2.343 179.864 177.584 -0.105 0.000 1.181 1083 A CA 2.025 53.758 52.037 -0.507 0.000 0.623 1083 A CB -1.117 17.460 19.000 -0.706 0.000 0.818 1083 A HN 0.712 nan 8.150 nan 0.000 0.443 1084 S N -0.474 115.184 115.700 -0.070 0.000 2.359 1084 S HA -0.244 4.226 4.470 -0.000 0.000 0.224 1084 S C 1.915 176.530 174.600 0.025 0.000 1.035 1084 S CA 1.953 60.156 58.200 0.004 0.000 1.018 1084 S CB -0.360 62.838 63.200 -0.004 0.000 0.876 1084 S HN 0.678 nan 8.310 nan 0.000 0.448 1085 E N 0.265 120.465 120.200 -0.001 0.000 2.047 1085 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 1085 E C 2.125 178.734 176.600 0.016 0.000 0.987 1085 E CA 1.434 57.834 56.400 -0.000 0.000 0.799 1085 E CB -0.219 29.466 29.700 -0.024 0.000 0.752 1085 E HN 0.567 nan 8.360 nan 0.000 0.449 1086 I N 1.672 122.269 120.570 0.046 0.000 2.113 1086 I HA -0.275 3.895 4.170 -0.000 0.000 0.238 1086 I C 1.989 178.225 176.117 0.199 0.000 1.070 1086 I CA 0.880 62.250 61.300 0.117 0.000 1.332 1086 I CB -0.394 37.748 38.000 0.235 0.000 1.044 1086 I HN 0.091 nan 8.210 nan 0.000 0.402 1087 N N 1.242 120.094 118.700 0.254 0.000 2.223 1087 N HA -0.122 4.618 4.740 -0.000 0.000 0.185 1087 N C 1.881 177.501 175.510 0.184 0.000 1.016 1087 N CA 1.581 54.789 53.050 0.263 0.000 0.863 1087 N CB -0.704 37.953 38.487 0.284 0.000 0.983 1087 N HN 0.458 nan 8.380 nan 0.000 0.429 1088 G N 1.118 109.997 108.800 0.131 0.000 2.418 1088 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 1088 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 1088 G C 1.645 176.602 174.900 0.095 0.000 1.158 1088 G CA 0.914 46.074 45.100 0.101 0.000 0.771 1088 G HN 0.335 nan 8.290 nan 0.000 0.545 1089 K N -0.106 120.340 120.400 0.076 0.000 2.148 1089 K HA 0.160 4.479 4.320 -0.000 0.000 0.204 1089 K C 2.394 179.120 176.600 0.211 0.000 1.050 1089 K CA 0.522 56.852 56.287 0.072 0.000 0.942 1089 K CB -0.236 32.199 32.500 -0.109 0.000 0.724 1089 K HN 0.328 nan 8.250 nan 0.000 0.446 1090 L N 0.185 121.555 121.223 0.245 0.000 2.109 1090 L HA -0.098 4.241 4.340 -0.000 0.000 0.207 1090 L C 2.447 179.404 176.870 0.146 0.000 1.086 1090 L CA 1.101 56.110 54.840 0.282 0.000 0.760 1090 L CB -0.219 42.000 42.059 0.267 0.000 0.910 1090 L HN 0.148 nan 8.230 nan 0.000 0.437 1091 R N -0.677 119.910 120.500 0.144 0.000 2.073 1091 R HA -0.148 4.192 4.340 -0.000 0.000 0.229 1091 R C 2.233 178.517 176.300 -0.025 0.000 1.120 1091 R CA 0.823 56.982 56.100 0.099 0.000 0.967 1091 R CB -0.348 30.054 30.300 0.170 0.000 0.862 1091 R HN 0.368 nan 8.270 nan 0.000 0.436 1092 Q N 1.224 121.044 119.800 0.035 0.000 2.133 1092 Q HA -0.186 4.153 4.340 -0.000 0.000 0.208 1092 Q C 0.285 176.272 176.000 -0.022 0.000 0.991 1092 Q CA 1.799 57.614 55.803 0.021 0.000 0.867 1092 Q CB 0.001 28.773 28.738 0.057 0.000 0.911 1092 Q HN 0.325 nan 8.270 nan 0.000 0.417 1093 N N 0.017 118.705 118.700 -0.019 0.000 2.279 1093 N HA 0.069 4.809 4.740 -0.000 0.000 0.226 1093 N C -0.789 174.588 175.510 -0.222 0.000 1.126 1093 N CA -0.086 52.925 53.050 -0.065 0.000 0.846 1093 N CB 0.669 39.167 38.487 0.018 0.000 1.050 1093 N HN 0.049 nan 8.380 nan 0.000 0.502 1094 K N -0.262 119.851 120.400 -0.478 0.000 2.960 1094 K HA -0.257 4.063 4.320 -0.000 0.000 0.259 1094 K C 0.900 177.081 176.600 -0.698 0.000 1.025 1094 K CA 0.944 56.545 56.287 -1.144 0.000 0.756 1094 K CB -1.716 30.390 32.500 -0.655 0.000 1.221 1094 K HN 0.607 nan 8.250 nan 0.000 0.483 1095 G N -0.964 107.703 108.800 -0.222 0.000 2.194 1095 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.236 1095 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.236 1095 G C 0.140 175.017 174.900 -0.038 0.000 0.987 1095 G CA 0.141 45.326 45.100 0.143 0.000 0.635 1095 G HN 0.783 nan 8.290 nan 0.000 0.520 1096 V N 0.615 120.452 119.914 -0.128 0.000 2.555 1096 V HA 0.695 4.814 4.120 -0.000 0.000 0.286 1096 V C 1.484 177.308 176.094 -0.450 0.000 1.044 1096 V CA 0.059 62.230 62.300 -0.214 0.000 1.026 1096 V CB 1.204 32.933 31.823 -0.156 0.000 0.981 1096 V HN 0.920 nan 8.190 nan 0.000 0.480 1097 I N 1.652 121.882 120.570 -0.566 0.000 4.082 1097 I HA 0.235 4.405 4.170 -0.000 0.000 0.337 1097 I C 1.492 177.207 176.117 -0.669 0.000 1.352 1097 I CA 0.462 61.096 61.300 -1.110 0.000 1.097 1097 I CB -0.270 37.266 38.000 -0.773 0.000 1.048 1097 I HN 0.791 nan 8.210 nan 0.000 0.393 1098 N N 1.585 120.084 118.700 -0.335 0.000 2.626 1098 N HA -0.022 4.718 4.740 -0.000 0.000 0.193 1098 N C 1.394 176.858 175.510 -0.078 0.000 1.213 1098 N CA 0.686 53.642 53.050 -0.158 0.000 0.914 1098 N CB -0.033 38.393 38.487 -0.102 0.000 0.994 1098 N HN 0.474 nan 8.380 nan 0.000 0.447 1099 G N -0.334 108.417 108.800 -0.080 0.000 3.192 1099 G HA2 0.159 4.119 3.960 -0.000 0.000 0.239 1099 G HA3 0.159 4.119 3.960 -0.000 0.000 0.239 1099 G C -0.318 174.761 174.900 0.299 0.000 1.084 1099 G CA -0.416 44.737 45.100 0.089 0.000 0.784 1099 G HN 0.106 nan 8.290 nan 0.000 0.540 1100 F N 1.632 121.595 119.950 0.021 0.000 2.443 1100 F HA 0.404 4.931 4.527 -0.000 0.000 0.353 1100 F C -1.729 174.088 175.800 0.027 0.000 1.101 1100 F CA -3.551 54.467 58.000 0.030 0.000 1.226 1100 F CB 0.835 39.860 39.000 0.041 0.000 1.140 1100 F HN -0.111 nan 8.300 nan 0.000 0.557 1101 P HA 0.010 nan 4.420 nan 0.000 0.269 1101 P C 0.831 178.197 177.300 0.111 0.000 1.217 1101 P CA 0.194 63.355 63.100 0.102 0.000 0.783 1101 P CB 0.477 32.207 31.700 0.049 0.000 0.898 1102 S N 0.746 116.493 115.700 0.079 0.000 2.374 1102 S HA -0.253 4.216 4.470 -0.000 0.000 0.227 1102 S C 1.582 176.225 174.600 0.072 0.000 1.037 1102 S CA 1.774 60.017 58.200 0.073 0.000 1.024 1102 S CB -1.120 62.111 63.200 0.050 0.000 0.861 1102 S HN 0.351 nan 8.310 nan 0.000 0.456 1103 N N 1.860 120.593 118.700 0.055 0.000 2.043 1103 N HA -0.018 4.722 4.740 -0.000 0.000 0.193 1103 N C 1.680 177.226 175.510 0.060 0.000 1.037 1103 N CA 1.412 54.490 53.050 0.047 0.000 0.851 1103 N CB -0.865 37.639 38.487 0.028 0.000 1.027 1103 N HN 0.445 nan 8.380 nan 0.000 0.422 1104 L N 0.777 122.035 121.223 0.058 0.000 2.056 1104 L HA 0.119 4.459 4.340 -0.000 0.000 0.207 1104 L C 1.928 178.906 176.870 0.181 0.000 1.078 1104 L CA 1.166 56.044 54.840 0.063 0.000 0.749 1104 L CB -0.535 41.484 42.059 -0.068 0.000 0.901 1104 L HN 0.184 nan 8.230 nan 0.000 0.433 1105 I N -0.756 119.956 120.570 0.237 0.000 2.394 1105 I HA -0.286 3.883 4.170 -0.000 0.000 0.251 1105 I C 2.493 178.709 176.117 0.165 0.000 1.136 1105 I CA 1.206 62.668 61.300 0.270 0.000 1.425 1105 I CB -0.107 38.022 38.000 0.215 0.000 1.079 1105 I HN 0.384 nan 8.210 nan 0.000 0.425 1106 K N 0.424 120.896 120.400 0.120 0.000 2.057 1106 K HA -0.263 4.056 4.320 -0.000 0.000 0.206 1106 K C 2.184 178.837 176.600 0.088 0.000 1.050 1106 K CA 1.592 57.931 56.287 0.085 0.000 0.935 1106 K CB -0.137 32.401 32.500 0.062 0.000 0.715 1106 K HN 0.402 nan 8.250 nan 0.000 0.439 1107 Q N 0.381 120.240 119.800 0.097 0.000 2.119 1107 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 1107 Q C 1.855 177.928 176.000 0.122 0.000 0.972 1107 Q CA 1.331 57.188 55.803 0.089 0.000 0.847 1107 Q CB 0.141 28.928 28.738 0.083 0.000 0.903 1107 Q HN 0.174 nan 8.270 nan 0.000 0.433 1108 V N 1.306 121.336 119.914 0.194 0.000 2.343 1108 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 1108 V C 2.251 178.472 176.094 0.213 0.000 1.051 1108 V CA 2.227 64.693 62.300 0.276 0.000 1.036 1108 V CB -0.609 31.424 31.823 0.349 0.000 0.654 1108 V HN 0.483 nan 8.190 nan 0.000 0.451 1109 E N -0.142 120.146 120.200 0.146 0.000 2.077 1109 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 1109 E C 2.246 178.898 176.600 0.087 0.000 0.989 1109 E CA 1.274 57.737 56.400 0.104 0.000 0.800 1109 E CB -0.084 29.660 29.700 0.073 0.000 0.746 1109 E HN 0.558 nan 8.360 nan 0.000 0.452 1110 L N 0.268 121.532 121.223 0.067 0.000 2.017 1110 L HA -0.213 4.126 4.340 -0.000 0.000 0.208 1110 L C 2.524 179.403 176.870 0.014 0.000 1.073 1110 L CA 0.446 55.303 54.840 0.029 0.000 0.745 1110 L CB -0.384 41.683 42.059 0.014 0.000 0.894 1110 L HN 0.227 nan 8.230 nan 0.000 0.432 1111 L N -0.049 121.190 121.223 0.026 0.000 1.970 1111 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 1111 L C 2.290 179.261 176.870 0.168 0.000 1.071 1111 L CA 1.865 56.691 54.840 -0.024 0.000 0.751 1111 L CB -0.955 41.033 42.059 -0.118 0.000 0.889 1111 L HN 0.257 nan 8.230 nan 0.000 0.432 1112 D N -0.284 120.292 120.400 0.293 0.000 2.103 1112 D HA -0.221 4.418 4.640 -0.000 0.000 0.190 1112 D C 2.136 178.598 176.300 0.270 0.000 0.997 1112 D CA 1.484 55.686 54.000 0.337 0.000 0.833 1112 D CB -0.175 40.747 40.800 0.204 0.000 0.961 1112 D HN 0.338 nan 8.370 nan 0.000 0.447 1113 K N 0.687 121.170 120.400 0.138 0.000 2.283 1113 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 1113 K C 2.182 178.801 176.600 0.031 0.000 1.048 1113 K CA 1.001 57.337 56.287 0.083 0.000 0.948 1113 K CB -0.112 32.415 32.500 0.045 0.000 0.742 1113 K HN 0.126 nan 8.250 nan 0.000 0.458 1114 S N 0.816 116.489 115.700 -0.044 0.000 2.419 1114 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 1114 S C 1.690 176.130 174.600 -0.266 0.000 1.019 1114 S CA 0.843 58.927 58.200 -0.193 0.000 0.982 1114 S CB -0.542 62.466 63.200 -0.320 0.000 0.789 1114 S HN 0.186 nan 8.310 nan 0.000 0.490 1115 F N 2.704 122.606 119.950 -0.080 0.000 2.641 1115 F HA 0.143 4.669 4.527 -0.000 0.000 0.298 1115 F C 2.095 177.853 175.800 -0.070 0.000 1.146 1115 F CA 0.323 58.272 58.000 -0.085 0.000 1.464 1115 F CB -0.537 38.443 39.000 -0.034 0.000 1.101 1115 F HN 0.256 nan 8.300 nan 0.000 0.585 1116 N N 0.187 118.931 118.700 0.073 0.000 2.459 1116 N HA -0.084 4.656 4.740 -0.000 0.000 0.181 1116 N C 1.362 176.875 175.510 0.004 0.000 1.046 1116 N CA 0.848 53.925 53.050 0.045 0.000 0.904 1116 N CB -0.069 38.435 38.487 0.030 0.000 0.964 1116 N HN 0.374 nan 8.380 nan 0.000 0.444 1117 K N -0.420 119.943 120.400 -0.062 0.000 2.360 1117 K HA 0.288 4.608 4.320 -0.000 0.000 0.196 1117 K C 0.139 176.640 176.600 -0.165 0.000 1.049 1117 K CA 0.188 56.425 56.287 -0.083 0.000 1.049 1117 K CB 0.646 33.079 32.500 -0.110 0.000 0.881 1117 K HN 0.044 nan 8.250 nan 0.000 0.542 1118 M N 2.245 121.686 119.600 -0.264 0.000 2.023 1118 M HA 0.282 4.761 4.480 -0.000 0.000 0.325 1118 M C -0.959 175.360 176.300 0.032 0.000 0.963 1118 M CA -0.421 54.658 55.300 -0.369 0.000 0.928 1118 M CB 1.230 33.369 32.600 -0.769 0.000 1.429 1118 M HN -0.269 nan 8.290 nan 0.000 0.404 1119 K N 1.388 121.867 120.400 0.132 0.000 2.371 1119 K HA 0.454 4.774 4.320 -0.000 0.000 0.251 1119 K C -0.512 176.214 176.600 0.209 0.000 0.934 1119 K CA -0.647 55.738 56.287 0.163 0.000 0.798 1119 K CB 2.518 35.090 32.500 0.120 0.000 1.204 1119 K HN 0.456 nan 8.250 nan 0.000 0.427 1120 T N 2.948 117.639 114.554 0.228 0.000 2.794 1120 T HA 0.178 4.528 4.350 -0.000 0.000 0.296 1120 T C -1.392 173.445 174.700 0.229 0.000 0.949 1120 T CA -1.635 60.645 62.100 0.300 0.000 1.101 1120 T CB 0.503 69.576 68.868 0.341 0.000 0.905 1120 T HN 0.261 nan 8.240 nan 0.000 0.516 1121 P HA 0.025 nan 4.420 nan 0.000 0.233 1121 P C 0.039 177.438 177.300 0.165 0.000 1.167 1121 P CA 0.720 63.919 63.100 0.166 0.000 0.770 1121 P CB 0.227 32.002 31.700 0.125 0.000 0.837 1122 E N -1.667 118.659 120.200 0.209 0.000 2.456 1122 E HA 0.333 4.683 4.350 -0.000 0.000 0.278 1122 E C -0.946 175.649 176.600 -0.008 0.000 1.034 1122 E CA -1.134 55.314 56.400 0.080 0.000 0.846 1122 E CB 0.067 29.818 29.700 0.084 0.000 1.460 1122 E HN -0.296 nan 8.360 nan 0.000 0.463 1123 N N 1.018 119.595 118.700 -0.205 0.000 2.475 1123 N HA 0.311 5.051 4.740 -0.000 0.000 0.267 1123 N C -0.253 175.094 175.510 -0.272 0.000 1.169 1123 N CA 0.150 52.928 53.050 -0.453 0.000 0.947 1123 N CB 0.313 38.094 38.487 -1.177 0.000 1.061 1123 N HN 0.479 nan 8.380 nan 0.000 0.466 1124 I N -2.146 118.407 120.570 -0.029 0.000 3.074 1124 I HA 0.552 4.722 4.170 -0.000 0.000 0.310 1124 I C -0.838 175.371 176.117 0.152 0.000 1.153 1124 I CA -1.070 60.234 61.300 0.006 0.000 0.993 1124 I CB 2.067 40.054 38.000 -0.022 0.000 1.237 1124 I HN -0.023 nan 8.210 nan 0.000 0.443 1125 M N 4.586 124.210 119.600 0.039 0.000 2.167 1125 M HA 0.552 5.032 4.480 -0.000 0.000 0.333 1125 M C -0.979 175.184 176.300 -0.228 0.000 1.030 1125 M CA -0.356 54.872 55.300 -0.119 0.000 0.963 1125 M CB 1.419 33.934 32.600 -0.142 0.000 1.589 1125 M HN 0.551 nan 8.290 nan 0.000 0.431 1126 L N 3.588 124.629 121.223 -0.304 0.000 2.334 1126 L HA 0.683 5.023 4.340 -0.000 0.000 0.276 1126 L C -1.043 175.564 176.870 -0.438 0.000 1.014 1126 L CA -0.560 54.197 54.840 -0.139 0.000 0.815 1126 L CB 1.577 43.700 42.059 0.107 0.000 1.268 1126 L HN 0.465 nan 8.230 nan 0.000 0.428 1127 F N 1.137 121.161 119.950 0.123 0.000 2.579 1127 F HA 0.811 5.338 4.527 -0.000 0.000 0.324 1127 F C 0.061 175.769 175.800 -0.153 0.000 1.058 1127 F CA -0.799 57.175 58.000 -0.043 0.000 0.944 1127 F CB 1.922 40.932 39.000 0.017 0.000 1.245 1127 F HN 0.423 nan 8.300 nan 0.000 0.477 1128 R N -0.097 120.136 120.500 -0.445 0.000 2.712 1128 R HA 0.809 5.149 4.340 -0.000 0.000 0.272 1128 R C -1.477 174.176 176.300 -1.079 0.000 1.032 1128 R CA -1.264 54.349 56.100 -0.810 0.000 0.874 1128 R CB 1.365 31.562 30.300 -0.172 0.000 1.256 1128 R HN 0.864 nan 8.270 nan 0.000 0.468 1129 G N 0.159 108.395 108.800 -0.939 0.000 2.473 1129 G HA2 0.631 4.591 3.960 -0.000 0.000 0.321 1129 G HA3 0.631 4.591 3.960 -0.000 0.000 0.321 1129 G C -1.392 173.351 174.900 -0.261 0.000 1.200 1129 G CA -0.437 44.362 45.100 -0.503 0.000 0.963 1129 G HN 0.571 nan 8.290 nan 0.000 0.483 1130 D N -0.704 119.546 120.400 -0.250 0.000 2.596 1130 D HA 0.319 4.959 4.640 -0.000 0.000 0.262 1130 D C -1.061 175.187 176.300 -0.088 0.000 1.210 1130 D CA -0.395 53.492 54.000 -0.189 0.000 0.873 1130 D CB 2.778 43.315 40.800 -0.438 0.000 1.408 1130 D HN 0.264 nan 8.370 nan 0.000 0.441 1131 D N 0.032 120.435 120.400 0.004 0.000 2.440 1131 D HA 0.231 4.871 4.640 -0.000 0.000 0.258 1131 D C -1.381 174.971 176.300 0.086 0.000 1.092 1131 D CA -1.325 52.701 54.000 0.043 0.000 1.016 1131 D CB 1.350 42.188 40.800 0.064 0.000 1.141 1131 D HN 0.006 nan 8.370 nan 0.000 0.552 1132 P HA -0.157 nan 4.420 nan 0.000 0.218 1132 P C 0.948 178.352 177.300 0.173 0.000 1.148 1132 P CA 1.200 64.381 63.100 0.135 0.000 0.822 1132 P CB 0.141 31.933 31.700 0.153 0.000 0.784 1133 A N -0.683 122.233 122.820 0.161 0.000 2.076 1133 A HA -0.218 4.101 4.320 -0.000 0.000 0.220 1133 A C 2.263 179.937 177.584 0.150 0.000 1.160 1133 A CA 1.255 53.389 52.037 0.162 0.000 0.653 1133 A CB -1.860 17.218 19.000 0.130 0.000 0.801 1133 A HN 0.203 nan 8.150 nan 0.000 0.455 1134 Y N 0.516 120.824 120.300 0.014 0.000 2.165 1134 Y HA -0.171 4.379 4.550 -0.000 0.000 0.286 1134 Y C 1.685 177.527 175.900 -0.097 0.000 1.155 1134 Y CA 2.005 60.082 58.100 -0.039 0.000 1.164 1134 Y CB -0.243 38.164 38.460 -0.088 0.000 0.978 1134 Y HN 0.227 nan 8.280 nan 0.000 0.513 1135 L N -0.032 121.087 121.223 -0.174 0.000 2.478 1135 L HA 0.220 4.560 4.340 -0.000 0.000 0.223 1135 L C 0.887 177.815 176.870 0.097 0.000 1.140 1135 L CA 0.513 55.145 54.840 -0.347 0.000 0.842 1135 L CB -0.624 41.022 42.059 -0.689 0.000 0.953 1135 L HN 0.451 nan 8.230 nan 0.000 0.452 1136 G N -1.403 107.539 108.800 0.237 0.000 2.312 1136 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.347 1136 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.347 1136 G C 0.400 175.512 174.900 0.354 0.000 1.564 1136 G CA -0.158 45.170 45.100 0.379 0.000 0.981 1136 G HN -0.022 nan 8.290 nan 0.000 0.678 1137 T N -1.504 113.173 114.554 0.205 0.000 2.759 1137 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 1137 T C 1.799 176.564 174.700 0.108 0.000 1.042 1137 T CA 2.100 64.283 62.100 0.138 0.000 1.140 1137 T CB -0.184 68.733 68.868 0.082 0.000 0.864 1137 T HN 0.937 nan 8.240 nan 0.000 0.455 1138 E N 0.705 120.937 120.200 0.053 0.000 2.516 1138 E HA -0.037 4.313 4.350 -0.000 0.000 0.199 1138 E C 0.814 177.254 176.600 -0.266 0.000 1.069 1138 E CA 0.453 56.774 56.400 -0.132 0.000 0.876 1138 E CB -0.574 28.974 29.700 -0.254 0.000 0.843 1138 E HN 0.667 nan 8.360 nan 0.000 0.530 1139 F N 0.264 120.254 119.950 0.067 0.000 2.727 1139 F HA 0.144 4.670 4.527 -0.000 0.000 0.302 1139 F C 2.335 178.177 175.800 0.070 0.000 1.107 1139 F CA -0.093 57.954 58.000 0.079 0.000 1.277 1139 F CB 0.082 39.150 39.000 0.113 0.000 1.079 1139 F HN -0.029 nan 8.300 nan 0.000 0.594 1140 Q N 1.640 121.575 119.800 0.226 0.000 2.124 1140 Q HA -0.257 4.082 4.340 -0.000 0.000 0.215 1140 Q C 0.699 176.767 176.000 0.113 0.000 1.015 1140 Q CA 2.385 58.277 55.803 0.149 0.000 0.890 1140 Q CB -0.400 28.402 28.738 0.106 0.000 0.966 1140 Q HN 0.276 nan 8.270 nan 0.000 0.412 1141 N N -1.534 117.217 118.700 0.084 0.000 2.338 1141 N HA 0.141 4.881 4.740 -0.000 0.000 0.251 1141 N C -0.237 175.307 175.510 0.057 0.000 1.199 1141 N CA 0.522 53.609 53.050 0.062 0.000 0.879 1141 N CB 1.193 39.705 38.487 0.041 0.000 1.159 1141 N HN 0.200 nan 8.380 nan 0.000 0.514 1142 T N 0.025 114.626 114.554 0.080 0.000 2.989 1142 T HA 0.210 4.560 4.350 -0.000 0.000 0.250 1142 T C 1.832 176.607 174.700 0.124 0.000 0.981 1142 T CA -0.316 61.825 62.100 0.068 0.000 0.980 1142 T CB 0.737 69.606 68.868 0.001 0.000 1.133 1142 T HN 0.057 nan 8.240 nan 0.000 0.489 1143 L N 0.858 122.201 121.223 0.201 0.000 2.021 1143 L HA -0.059 4.280 4.340 -0.000 0.000 0.215 1143 L C 0.093 177.042 176.870 0.133 0.000 1.074 1143 L CA 1.305 56.279 54.840 0.223 0.000 0.760 1143 L CB -0.176 42.016 42.059 0.223 0.000 0.889 1143 L HN 0.198 nan 8.230 nan 0.000 0.433 1144 L N -0.010 121.270 121.223 0.095 0.000 2.399 1144 L HA 0.189 4.529 4.340 -0.000 0.000 0.266 1144 L C 0.367 177.267 176.870 0.050 0.000 1.114 1144 L CA 0.221 55.098 54.840 0.061 0.000 0.804 1144 L CB 0.528 42.616 42.059 0.047 0.000 1.146 1144 L HN 0.088 nan 8.230 nan 0.000 0.451 1145 N N -0.411 118.310 118.700 0.036 0.000 2.447 1145 N HA 0.263 5.003 4.740 -0.000 0.000 0.271 1145 N C 0.741 176.265 175.510 0.023 0.000 1.226 1145 N CA -0.334 52.733 53.050 0.029 0.000 0.980 1145 N CB 1.374 39.874 38.487 0.023 0.000 1.206 1145 N HN 0.489 nan 8.380 nan 0.000 0.558 1146 S N 0.336 116.047 115.700 0.019 0.000 2.423 1146 S HA -0.128 4.341 4.470 -0.000 0.000 0.231 1146 S C 1.210 175.817 174.600 0.012 0.000 1.014 1146 S CA 0.764 58.974 58.200 0.016 0.000 0.965 1146 S CB -0.281 62.927 63.200 0.014 0.000 0.785 1146 S HN 0.651 nan 8.310 nan 0.000 0.495 1147 N N 0.915 119.621 118.700 0.010 0.000 2.461 1147 N HA 0.157 4.897 4.740 -0.000 0.000 0.188 1147 N C 0.981 176.494 175.510 0.005 0.000 1.134 1147 N CA 0.833 53.887 53.050 0.006 0.000 0.878 1147 N CB -0.384 38.105 38.487 0.004 0.000 0.972 1147 N HN 0.357 nan 8.380 nan 0.000 0.456 1148 G N -0.776 108.028 108.800 0.007 0.000 2.175 1148 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 1148 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 1148 G C 0.150 175.048 174.900 -0.002 0.000 0.982 1148 G CA 0.526 45.629 45.100 0.005 0.000 0.641 1148 G HN 0.815 nan 8.290 nan 0.000 0.527 1149 T N -0.897 113.654 114.554 -0.003 0.000 2.918 1149 T HA 0.722 5.072 4.350 -0.000 0.000 0.283 1149 T C 0.481 175.174 174.700 -0.011 0.000 1.001 1149 T CA -0.836 61.254 62.100 -0.016 0.000 1.041 1149 T CB 2.047 70.904 68.868 -0.018 0.000 1.028 1149 T HN 0.322 nan 8.240 nan 0.000 0.511 1150 I N 3.001 123.549 120.570 -0.037 0.000 2.648 1150 I HA 0.120 4.290 4.170 -0.000 0.000 0.284 1150 I C 1.110 177.238 176.117 0.018 0.000 1.153 1150 I CA -0.208 61.079 61.300 -0.021 0.000 1.426 1150 I CB 0.090 38.026 38.000 -0.107 0.000 1.381 1150 I HN 0.715 nan 8.210 nan 0.000 0.571 1151 N N 5.760 124.504 118.700 0.074 0.000 2.442 1151 N HA -0.004 4.736 4.740 -0.000 0.000 0.265 1151 N C 1.091 176.687 175.510 0.143 0.000 1.138 1151 N CA -0.072 53.033 53.050 0.093 0.000 0.956 1151 N CB 0.711 39.256 38.487 0.097 0.000 1.067 1151 N HN 0.610 nan 8.380 nan 0.000 0.474 1152 K N 2.532 123.005 120.400 0.122 0.000 2.052 1152 K HA -0.210 4.110 4.320 -0.000 0.000 0.215 1152 K C 1.259 177.971 176.600 0.186 0.000 1.053 1152 K CA 2.174 58.560 56.287 0.165 0.000 0.934 1152 K CB -0.022 32.543 32.500 0.108 0.000 0.717 1152 K HN 0.564 nan 8.250 nan 0.000 0.450 1153 T N 0.397 115.028 114.554 0.129 0.000 2.821 1153 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 1153 T C 1.826 176.612 174.700 0.142 0.000 1.046 1153 T CA 1.133 63.296 62.100 0.105 0.000 1.139 1153 T CB -0.255 68.652 68.868 0.064 0.000 0.871 1153 T HN 0.446 nan 8.240 nan 0.000 0.454 1154 A N 1.304 124.235 122.820 0.185 0.000 1.902 1154 A HA -0.052 4.267 4.320 -0.000 0.000 0.217 1154 A C 1.993 179.807 177.584 0.384 0.000 1.181 1154 A CA 1.333 53.535 52.037 0.276 0.000 0.623 1154 A CB -0.943 18.226 19.000 0.280 0.000 0.818 1154 A HN 0.454 nan 8.150 nan 0.000 0.443 1155 F N 1.127 121.168 119.950 0.150 0.000 2.102 1155 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 1155 F C 2.197 178.064 175.800 0.112 0.000 1.105 1155 F CA 1.992 60.061 58.000 0.114 0.000 1.239 1155 F CB -0.332 38.709 39.000 0.068 0.000 0.991 1155 F HN 0.231 nan 8.300 nan 0.000 0.474 1156 E N 0.696 120.877 120.200 -0.033 0.000 2.118 1156 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 1156 E C 2.183 178.735 176.600 -0.080 0.000 0.992 1156 E CA 1.327 57.628 56.400 -0.164 0.000 0.804 1156 E CB -0.417 29.257 29.700 -0.044 0.000 0.741 1156 E HN 0.501 nan 8.360 nan 0.000 0.458 1157 K N 0.305 120.741 120.400 0.059 0.000 2.155 1157 K HA 0.006 4.326 4.320 -0.000 0.000 0.203 1157 K C 2.101 178.818 176.600 0.194 0.000 1.052 1157 K CA 0.846 57.202 56.287 0.115 0.000 0.948 1157 K CB -0.013 32.577 32.500 0.150 0.000 0.728 1157 K HN 0.030 nan 8.250 nan 0.000 0.448 1158 A N 1.942 124.898 122.820 0.227 0.000 1.873 1158 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 1158 A C 1.885 179.515 177.584 0.077 0.000 1.186 1158 A CA 1.462 53.592 52.037 0.156 0.000 0.616 1158 A CB -0.239 18.831 19.000 0.117 0.000 0.823 1158 A HN 0.155 nan 8.150 nan 0.000 0.442 1159 K N -0.192 120.137 120.400 -0.118 0.000 2.026 1159 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 1159 K C 2.296 178.838 176.600 -0.097 0.000 1.048 1159 K CA 1.196 57.391 56.287 -0.153 0.000 0.929 1159 K CB -0.387 31.902 32.500 -0.351 0.000 0.713 1159 K HN 0.417 nan 8.250 nan 0.000 0.439 1160 A N 1.722 124.479 122.820 -0.104 0.000 1.948 1160 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 1160 A C 2.051 179.552 177.584 -0.138 0.000 1.177 1160 A CA 1.891 53.870 52.037 -0.095 0.000 0.636 1160 A CB -0.377 18.580 19.000 -0.071 0.000 0.815 1160 A HN 0.262 nan 8.150 nan 0.000 0.449 1161 K N -2.501 117.778 120.400 -0.202 0.000 2.186 1161 K HA 0.048 4.368 4.320 -0.000 0.000 0.202 1161 K C 0.973 177.150 176.600 -0.704 0.000 1.052 1161 K CA 1.162 57.163 56.287 -0.476 0.000 0.965 1161 K CB -0.041 32.079 32.500 -0.633 0.000 0.746 1161 K HN 0.446 nan 8.250 nan 0.000 0.457 1162 F N 0.052 119.958 119.950 -0.074 0.000 2.640 1162 F HA 0.188 4.714 4.527 -0.000 0.000 0.285 1162 F C 0.263 175.997 175.800 -0.109 0.000 1.031 1162 F CA -0.802 57.143 58.000 -0.093 0.000 1.240 1162 F CB -0.171 38.778 39.000 -0.084 0.000 1.011 1162 F HN -0.151 nan 8.300 nan 0.000 0.656 1163 L N 2.394 123.659 121.223 0.071 0.000 2.615 1163 L HA -0.031 4.309 4.340 -0.000 0.000 0.284 1163 L C 0.657 177.494 176.870 -0.055 0.000 1.237 1163 L CA 0.186 55.021 54.840 -0.007 0.000 0.905 1163 L CB -0.628 41.413 42.059 -0.030 0.000 1.149 1163 L HN 0.441 nan 8.230 nan 0.000 0.499 1164 N N 1.852 120.477 118.700 -0.124 0.000 2.776 1164 N HA -0.212 4.528 4.740 -0.000 0.000 0.250 1164 N C -1.049 174.357 175.510 -0.172 0.000 1.112 1164 N CA 1.264 54.242 53.050 -0.121 0.000 0.733 1164 N CB -0.650 37.861 38.487 0.041 0.000 1.097 1164 N HN 0.733 nan 8.380 nan 0.000 0.558 1165 K N -0.218 119.989 120.400 -0.322 0.000 2.469 1165 K HA 0.358 4.677 4.320 -0.000 0.000 0.254 1165 K C -0.968 175.529 176.600 -0.172 0.000 0.939 1165 K CA -0.921 55.275 56.287 -0.151 0.000 0.812 1165 K CB 1.421 33.882 32.500 -0.066 0.000 1.301 1165 K HN -0.079 nan 8.250 nan 0.000 0.433 1166 D N 1.553 121.932 120.400 -0.035 0.000 2.362 1166 D HA 0.168 4.808 4.640 -0.000 0.000 0.242 1166 D C -0.316 175.881 176.300 -0.173 0.000 1.132 1166 D CA 0.161 54.127 54.000 -0.056 0.000 0.907 1166 D CB 0.833 41.626 40.800 -0.011 0.000 1.195 1166 D HN 0.291 nan 8.370 nan 0.000 0.429 1167 R N 1.164 121.432 120.500 -0.386 0.000 2.564 1167 R HA 0.440 4.780 4.340 -0.000 0.000 0.284 1167 R C -1.749 174.135 176.300 -0.693 0.000 1.031 1167 R CA -0.853 54.932 56.100 -0.525 0.000 0.904 1167 R CB 0.956 30.881 30.300 -0.626 0.000 1.199 1167 R HN 0.292 nan 8.270 nan 0.000 0.443 1168 L N 3.276 124.196 121.223 -0.505 0.000 2.272 1168 L HA 0.474 4.814 4.340 -0.000 0.000 0.289 1168 L C -0.888 175.594 176.870 -0.646 0.000 1.032 1168 L CA -0.128 54.380 54.840 -0.553 0.000 0.810 1168 L CB 1.435 43.169 42.059 -0.542 0.000 1.205 1168 L HN 0.660 nan 8.230 nan 0.000 0.422 1169 E N 3.517 123.417 120.200 -0.500 0.000 2.109 1169 E HA 0.212 4.561 4.350 -0.000 0.000 0.278 1169 E C -0.348 175.991 176.600 -0.435 0.000 0.954 1169 E CA -0.088 56.105 56.400 -0.345 0.000 0.779 1169 E CB 0.647 30.338 29.700 -0.015 0.000 1.093 1169 E HN 0.562 nan 8.360 nan 0.000 0.401 1170 Y N 2.428 122.629 120.300 -0.165 0.000 2.293 1170 Y HA 0.133 4.683 4.550 -0.000 0.000 0.291 1170 Y C 1.514 177.367 175.900 -0.080 0.000 1.137 1170 Y CA 1.212 59.208 58.100 -0.173 0.000 1.202 1170 Y CB -0.302 38.106 38.460 -0.086 0.000 0.990 1170 Y HN 0.540 nan 8.280 nan 0.000 0.537 1171 G N -1.951 106.906 108.800 0.096 0.000 2.535 1171 G HA2 0.301 4.261 3.960 -0.000 0.000 0.303 1171 G HA3 0.301 4.261 3.960 -0.000 0.000 0.303 1171 G C -1.324 173.558 174.900 -0.030 0.000 1.237 1171 G CA -0.602 44.540 45.100 0.069 0.000 0.986 1171 G HN 0.022 nan 8.290 nan 0.000 0.494 1172 Y N -0.935 119.451 120.300 0.143 0.000 2.379 1172 Y HA 0.310 4.860 4.550 -0.000 0.000 0.337 1172 Y C 0.909 176.866 175.900 0.094 0.000 1.238 1172 Y CA 0.286 58.413 58.100 0.045 0.000 1.405 1172 Y CB 0.823 39.207 38.460 -0.128 0.000 1.310 1172 Y HN 0.108 nan 8.280 nan 0.000 0.569 1173 I N 2.315 122.991 120.570 0.177 0.000 2.328 1173 I HA 0.202 4.372 4.170 -0.000 0.000 0.287 1173 I C -0.412 175.807 176.117 0.170 0.000 1.012 1173 I CA -0.309 61.067 61.300 0.126 0.000 1.195 1173 I CB 0.852 38.811 38.000 -0.068 0.000 1.350 1173 I HN 0.489 nan 8.210 nan 0.000 0.464 1174 S N 4.313 120.162 115.700 0.248 0.000 2.537 1174 S HA 0.605 5.075 4.470 -0.000 0.000 0.275 1174 S C 0.302 175.034 174.600 0.219 0.000 1.272 1174 S CA -0.515 57.839 58.200 0.257 0.000 1.050 1174 S CB 1.284 64.666 63.200 0.303 0.000 0.961 1174 S HN 0.808 nan 8.310 nan 0.000 0.496 1175 T N -0.480 114.208 114.554 0.223 0.000 2.618 1175 T HA 0.773 5.123 4.350 -0.000 0.000 0.286 1175 T C -0.567 174.310 174.700 0.294 0.000 1.027 1175 T CA -0.775 61.483 62.100 0.264 0.000 1.063 1175 T CB 1.583 70.596 68.868 0.241 0.000 1.440 1175 T HN 0.467 nan 8.240 nan 0.000 0.505 1176 S N -1.354 114.568 115.700 0.370 0.000 2.564 1176 S HA 0.547 5.016 4.470 -0.000 0.000 0.274 1176 S C 0.471 175.327 174.600 0.427 0.000 1.124 1176 S CA -0.918 57.494 58.200 0.352 0.000 0.869 1176 S CB 1.299 64.697 63.200 0.329 0.000 1.105 1176 S HN 0.711 nan 8.310 nan 0.000 0.472 1177 L N 1.941 123.390 121.223 0.377 0.000 2.376 1177 L HA 0.200 4.539 4.340 -0.000 0.000 0.219 1177 L C 0.583 177.746 176.870 0.487 0.000 1.133 1177 L CA 0.905 55.993 54.840 0.414 0.000 0.816 1177 L CB -0.161 42.066 42.059 0.279 0.000 0.933 1177 L HN 0.506 nan 8.230 nan 0.000 0.449 1178 M N -1.647 118.162 119.600 0.347 0.000 2.593 1178 M HA 0.188 4.668 4.480 -0.000 0.000 0.290 1178 M C -0.496 175.755 176.300 -0.082 0.000 1.244 1178 M CA -0.635 54.728 55.300 0.105 0.000 0.857 1178 M CB 2.193 34.820 32.600 0.045 0.000 1.738 1178 M HN -0.266 nan 8.290 nan 0.000 0.461 1179 N N 1.641 120.045 118.700 -0.492 0.000 2.744 1179 N HA 0.245 4.985 4.740 -0.000 0.000 0.290 1179 N C -0.589 174.860 175.510 -0.102 0.000 1.206 1179 N CA -0.327 52.521 53.050 -0.338 0.000 1.119 1179 N CB -0.028 38.144 38.487 -0.525 0.000 1.449 1179 N HN 0.469 nan 8.380 nan 0.000 0.514 1180 V N 0.176 120.029 119.914 -0.102 0.000 3.546 1180 V HA 0.219 4.339 4.120 -0.000 0.000 0.296 1180 V C 1.275 177.194 176.094 -0.292 0.000 1.082 1180 V CA -0.199 61.954 62.300 -0.245 0.000 1.086 1180 V CB 0.742 32.347 31.823 -0.363 0.000 1.174 1180 V HN 0.376 nan 8.190 nan 0.000 0.464 1181 S N -0.751 114.800 115.700 -0.249 0.000 2.489 1181 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 1181 S C 1.651 176.093 174.600 -0.263 0.000 0.995 1181 S CA 1.260 59.352 58.200 -0.181 0.000 0.934 1181 S CB -0.462 62.674 63.200 -0.106 0.000 0.771 1181 S HN 0.912 nan 8.310 nan 0.000 0.522 1182 Q N -0.398 119.099 119.800 -0.504 0.000 2.449 1182 Q HA -0.150 4.190 4.340 -0.000 0.000 0.214 1182 Q C 0.154 175.918 176.000 -0.392 0.000 0.986 1182 Q CA 1.143 56.626 55.803 -0.533 0.000 0.893 1182 Q CB -0.012 28.267 28.738 -0.765 0.000 0.940 1182 Q HN 0.467 nan 8.270 nan 0.000 0.477 1183 F N -1.885 118.040 119.950 -0.041 0.000 2.914 1183 F HA 0.542 5.069 4.527 -0.000 0.000 0.151 1183 F C 1.815 177.589 175.800 -0.043 0.000 1.533 1183 F CA -0.205 57.770 58.000 -0.042 0.000 0.998 1183 F CB -1.116 37.857 39.000 -0.046 0.000 1.957 1183 F HN -0.066 nan 8.300 nan 0.000 0.325 1184 A N 0.277 123.215 122.820 0.197 0.000 1.692 1184 A HA -0.294 4.026 4.320 -0.000 0.000 0.227 1184 A C 1.799 179.408 177.584 0.041 0.000 0.391 1184 A CA 1.983 54.063 52.037 0.070 0.000 1.099 1184 A CB -2.506 16.510 19.000 0.026 0.000 1.456 1184 A HN 1.326 nan 8.150 nan 0.000 0.714 1185 G N -0.239 108.587 108.800 0.043 0.000 3.440 1185 G HA2 0.425 4.385 3.960 -0.000 0.000 0.263 1185 G HA3 0.425 4.385 3.960 -0.000 0.000 0.263 1185 G C 0.395 175.312 174.900 0.030 0.000 1.236 1185 G CA 0.389 45.504 45.100 0.026 0.000 0.927 1185 G HN 0.714 nan 8.290 nan 0.000 0.530 1186 R N 0.255 120.776 120.500 0.035 0.000 2.562 1186 R HA 0.276 4.615 4.340 -0.000 0.000 0.298 1186 R C -1.739 174.548 176.300 -0.023 0.000 0.961 1186 R CA -1.856 54.253 56.100 0.015 0.000 0.881 1186 R CB 2.226 32.544 30.300 0.030 0.000 1.159 1186 R HN -0.084 nan 8.270 nan 0.000 0.450 1187 P HA -0.111 nan 4.420 nan 0.000 0.219 1187 P C 0.094 177.345 177.300 -0.081 0.000 1.146 1187 P CA 1.381 64.457 63.100 -0.040 0.000 0.808 1187 P CB 0.491 32.185 31.700 -0.010 0.000 0.779 1188 I N 0.208 120.705 120.570 -0.122 0.000 2.533 1188 I HA 0.324 4.493 4.170 -0.000 0.000 0.290 1188 I C -0.214 175.740 176.117 -0.273 0.000 1.056 1188 I CA -1.102 60.081 61.300 -0.196 0.000 1.057 1188 I CB 2.391 40.241 38.000 -0.251 0.000 1.240 1188 I HN -0.286 nan 8.210 nan 0.000 0.423 1189 I N 4.397 124.807 120.570 -0.267 0.000 2.465 1189 I HA 0.429 4.599 4.170 -0.000 0.000 0.291 1189 I C -0.180 175.721 176.117 -0.360 0.000 1.014 1189 I CA -0.368 60.745 61.300 -0.311 0.000 1.093 1189 I CB 1.964 39.848 38.000 -0.192 0.000 1.267 1189 I HN 0.496 nan 8.210 nan 0.000 0.431 1190 T N 6.073 120.336 114.554 -0.485 0.000 2.812 1190 T HA 0.387 4.737 4.350 -0.000 0.000 0.282 1190 T C -0.102 174.186 174.700 -0.687 0.000 0.990 1190 T CA -0.797 60.906 62.100 -0.661 0.000 0.960 1190 T CB 1.598 69.860 68.868 -1.011 0.000 0.948 1190 T HN 0.332 nan 8.240 nan 0.000 0.438 1191 K N 2.879 122.911 120.400 -0.613 0.000 2.292 1191 K HA 0.397 4.717 4.320 -0.000 0.000 0.270 1191 K C -1.026 175.189 176.600 -0.641 0.000 1.062 1191 K CA -0.504 55.407 56.287 -0.626 0.000 0.916 1191 K CB 0.709 32.999 32.500 -0.349 0.000 1.166 1191 K HN 0.389 nan 8.250 nan 0.000 0.458 1192 F N 2.310 121.981 119.950 -0.466 0.000 2.411 1192 F HA 0.228 4.755 4.527 -0.000 0.000 0.350 1192 F C 0.722 176.345 175.800 -0.295 0.000 1.114 1192 F CA -0.616 57.173 58.000 -0.352 0.000 1.135 1192 F CB 0.976 39.794 39.000 -0.305 0.000 1.120 1192 F HN 0.130 nan 8.300 nan 0.000 0.495 1193 K N 3.445 123.806 120.400 -0.065 0.000 2.266 1193 K HA 0.430 4.750 4.320 -0.000 0.000 0.274 1193 K C -1.064 175.590 176.600 0.090 0.000 1.090 1193 K CA -0.385 55.781 56.287 -0.202 0.000 0.925 1193 K CB 1.037 33.133 32.500 -0.675 0.000 1.225 1193 K HN 0.320 nan 8.250 nan 0.000 0.458 1194 V N 3.205 123.280 119.914 0.268 0.000 2.350 1194 V HA 0.277 4.396 4.120 -0.000 0.000 0.276 1194 V C 0.399 176.685 176.094 0.320 0.000 1.028 1194 V CA -0.909 61.535 62.300 0.240 0.000 0.860 1194 V CB 1.027 32.940 31.823 0.150 0.000 0.990 1194 V HN 0.806 nan 8.190 nan 0.000 0.453 1195 A N 4.895 127.872 122.820 0.261 0.000 2.386 1195 A HA 0.376 4.696 4.320 -0.000 0.000 0.248 1195 A C 0.509 178.129 177.584 0.059 0.000 1.082 1195 A CA -0.314 51.801 52.037 0.131 0.000 0.789 1195 A CB 0.229 19.317 19.000 0.147 0.000 1.025 1195 A HN 0.858 nan 8.150 nan 0.000 0.490 1196 K N 0.407 120.803 120.400 -0.006 0.000 2.527 1196 K HA 0.209 4.529 4.320 -0.000 0.000 0.278 1196 K C 1.161 177.795 176.600 0.057 0.000 0.981 1196 K CA 1.216 57.522 56.287 0.032 0.000 1.009 1196 K CB -0.172 32.330 32.500 0.003 0.000 0.895 1196 K HN 1.738 nan 8.250 nan 0.000 0.493 1197 G N 2.049 110.897 108.800 0.080 0.000 2.225 1197 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.254 1197 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.254 1197 G C 0.014 174.961 174.900 0.079 0.000 0.988 1197 G CA 0.374 45.518 45.100 0.073 0.000 0.625 1197 G HN 0.674 nan 8.290 nan 0.000 0.527 1198 S N 0.597 116.349 115.700 0.087 0.000 2.584 1198 S HA 0.403 4.873 4.470 -0.000 0.000 0.270 1198 S C 0.534 175.192 174.600 0.097 0.000 1.346 1198 S CA -0.040 58.206 58.200 0.076 0.000 1.018 1198 S CB 0.925 64.171 63.200 0.077 0.000 0.899 1198 S HN 0.445 nan 8.310 nan 0.000 0.542 1199 K N 1.635 122.071 120.400 0.061 0.000 2.349 1199 K HA 0.508 4.828 4.320 -0.000 0.000 0.289 1199 K C -0.470 176.226 176.600 0.160 0.000 1.064 1199 K CA -0.043 56.313 56.287 0.116 0.000 0.947 1199 K CB 0.548 33.031 32.500 -0.029 0.000 1.007 1199 K HN 0.639 nan 8.250 nan 0.000 0.478 1200 A N 2.189 125.199 122.820 0.317 0.000 2.547 1200 A HA 0.599 4.919 4.320 -0.000 0.000 0.298 1200 A C -0.832 176.949 177.584 0.329 0.000 1.062 1200 A CA -0.656 51.593 52.037 0.354 0.000 0.748 1200 A CB 1.565 20.726 19.000 0.268 0.000 1.288 1200 A HN 0.692 nan 8.150 nan 0.000 0.396 1201 G N 0.283 109.258 108.800 0.293 0.000 2.566 1201 G HA2 0.535 4.495 3.960 -0.000 0.000 0.311 1201 G HA3 0.535 4.495 3.960 -0.000 0.000 0.311 1201 G C -1.255 173.861 174.900 0.360 0.000 1.322 1201 G CA -0.552 44.653 45.100 0.175 0.000 0.969 1201 G HN 0.982 nan 8.290 nan 0.000 0.490 1202 Y N 3.634 124.198 120.300 0.440 0.000 2.531 1202 Y HA 0.361 4.911 4.550 -0.000 0.000 0.347 1202 Y C 1.325 177.434 175.900 0.348 0.000 1.024 1202 Y CA -0.681 57.631 58.100 0.354 0.000 1.306 1202 Y CB 0.743 39.389 38.460 0.311 0.000 1.149 1202 Y HN 0.498 nan 8.280 nan 0.000 0.527 1203 I N 1.362 121.882 120.570 -0.084 0.000 3.974 1203 I HA 0.171 4.341 4.170 -0.000 0.000 0.334 1203 I C 1.328 177.263 176.117 -0.304 0.000 1.437 1203 I CA -0.029 61.228 61.300 -0.072 0.000 1.113 1203 I CB 0.199 38.194 38.000 -0.008 0.000 1.063 1203 I HN 0.487 nan 8.210 nan 0.000 0.400 1204 D N 3.495 123.475 120.400 -0.700 0.000 2.133 1204 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 1204 D C -0.427 175.681 176.300 -0.320 0.000 0.997 1204 D CA 1.861 55.538 54.000 -0.539 0.000 0.840 1204 D CB -0.824 39.529 40.800 -0.744 0.000 0.947 1204 D HN 0.287 nan 8.370 nan 0.000 0.452 1205 P HA -0.074 nan 4.420 nan 0.000 0.221 1205 P C 1.058 178.218 177.300 -0.233 0.000 1.145 1205 P CA 1.066 63.934 63.100 -0.386 0.000 0.795 1205 P CB -0.181 30.996 31.700 -0.871 0.000 0.775 1206 I N -5.539 114.924 120.570 -0.177 0.000 3.817 1206 I HA 0.307 4.477 4.170 -0.000 0.000 0.325 1206 I C 0.078 176.182 176.117 -0.022 0.000 1.550 1206 I CA -0.561 60.709 61.300 -0.050 0.000 1.100 1206 I CB 0.248 38.266 38.000 0.030 0.000 1.216 1206 I HN -0.195 nan 8.210 nan 0.000 0.481 1207 S N 1.034 116.712 115.700 -0.037 0.000 2.681 1207 S HA 0.785 5.255 4.470 -0.000 0.000 0.299 1207 S C 0.289 174.901 174.600 0.020 0.000 1.113 1207 S CA -0.390 57.804 58.200 -0.010 0.000 1.013 1207 S CB 2.213 65.394 63.200 -0.032 0.000 1.076 1207 S HN 0.303 nan 8.310 nan 0.000 0.534 1208 A N 1.587 124.418 122.820 0.019 0.000 3.004 1208 A HA 0.421 4.741 4.320 -0.000 0.000 0.286 1208 A C 0.181 177.819 177.584 0.091 0.000 1.632 1208 A CA -0.672 51.393 52.037 0.046 0.000 1.339 1208 A CB -1.764 17.244 19.000 0.014 0.000 1.136 1208 A HN 1.160 nan 8.150 nan 0.000 0.577 1209 F N 1.417 121.336 119.950 -0.052 0.000 2.387 1209 F HA -0.288 4.239 4.527 -0.000 0.000 0.152 1209 F C 1.175 176.946 175.800 -0.048 0.000 1.088 1209 F CA 0.527 58.495 58.000 -0.053 0.000 0.774 1209 F CB -0.552 38.419 39.000 -0.050 0.000 0.605 1209 F HN 0.663 nan 8.300 nan 0.000 0.814 1210 A N 2.709 125.402 122.820 -0.212 0.000 3.063 1210 A HA 0.536 4.856 4.320 -0.000 0.000 0.263 1210 A C 1.387 178.762 177.584 -0.349 0.000 1.736 1210 A CA 0.754 52.672 52.037 -0.200 0.000 1.408 1210 A CB -0.952 17.986 19.000 -0.104 0.000 1.108 1210 A HN 1.777 nan 8.150 nan 0.000 0.621 1211 G N 0.038 108.488 108.800 -0.583 0.000 4.013 1211 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.255 1211 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.255 1211 G C -0.086 174.156 174.900 -1.098 0.000 1.765 1211 G CA 0.500 45.216 45.100 -0.640 0.000 1.396 1211 G HN 2.117 nan 8.290 nan 0.000 0.605 1212 Q N -1.572 117.737 119.800 -0.817 0.000 3.038 1212 Q HA 0.402 4.742 4.340 -0.000 0.000 0.204 1212 Q C 0.144 176.038 176.000 -0.177 0.000 1.015 1212 Q CA -0.341 55.112 55.803 -0.584 0.000 0.975 1212 Q CB -0.267 28.300 28.738 -0.286 0.000 2.240 1212 Q HN 1.777 nan 8.270 nan 0.000 0.559 1213 L N -0.913 120.297 121.223 -0.022 0.000 3.865 1213 L HA -0.182 4.158 4.340 -0.000 0.000 0.408 1213 L C -0.083 176.815 176.870 0.047 0.000 1.209 1213 L CA 0.643 55.567 54.840 0.140 0.000 0.940 1213 L CB -1.119 41.053 42.059 0.188 0.000 1.971 1213 L HN 0.681 nan 8.230 nan 0.000 0.899 1214 E N 0.778 120.891 120.200 -0.145 0.000 2.652 1214 E HA 0.159 4.509 4.350 -0.000 0.000 0.255 1214 E C 0.040 176.609 176.600 -0.052 0.000 0.952 1214 E CA 0.750 57.091 56.400 -0.098 0.000 0.947 1214 E CB 0.655 30.272 29.700 -0.138 0.000 0.912 1214 E HN 0.156 nan 8.360 nan 0.000 0.489 1215 M N 4.003 123.676 119.600 0.123 0.000 2.395 1215 M HA 0.340 4.820 4.480 -0.000 0.000 0.307 1215 M C -1.700 174.719 176.300 0.199 0.000 1.091 1215 M CA -0.891 54.541 55.300 0.220 0.000 0.919 1215 M CB 1.533 34.318 32.600 0.308 0.000 1.662 1215 M HN 0.338 nan 8.290 nan 0.000 0.440 1216 L N 4.937 126.286 121.223 0.210 0.000 2.365 1216 L HA 0.761 5.101 4.340 -0.000 0.000 0.273 1216 L C -1.889 175.181 176.870 0.334 0.000 1.000 1216 L CA -0.317 54.655 54.840 0.220 0.000 0.819 1216 L CB 1.664 43.797 42.059 0.124 0.000 1.284 1216 L HN 0.751 nan 8.230 nan 0.000 0.418 1217 L N 5.391 126.747 121.223 0.221 0.000 2.330 1217 L HA 0.645 4.985 4.340 -0.000 0.000 0.271 1217 L C -2.158 174.634 176.870 -0.129 0.000 1.013 1217 L CA -2.039 52.816 54.840 0.024 0.000 0.816 1217 L CB 1.833 43.824 42.059 -0.113 0.000 1.287 1217 L HN 0.469 nan 8.230 nan 0.000 0.435 1218 P HA 0.053 nan 4.420 nan 0.000 0.270 1218 P C -1.035 176.088 177.300 -0.294 0.000 1.227 1218 P CA -0.369 62.256 63.100 -0.791 0.000 0.788 1218 P CB 0.372 31.475 31.700 -0.996 0.000 0.926 1219 R N 0.964 121.250 120.500 -0.357 0.000 2.583 1219 R HA 0.283 4.623 4.340 -0.000 0.000 0.268 1219 R C -0.278 175.932 176.300 -0.149 0.000 1.101 1219 R CA -0.478 55.356 56.100 -0.444 0.000 1.180 1219 R CB -0.436 29.320 30.300 -0.907 0.000 1.128 1219 R HN 0.505 nan 8.270 nan 0.000 0.568 1220 H N -1.397 117.550 119.070 -0.204 0.000 2.791 1220 H HA -0.141 4.415 4.556 -0.000 0.000 0.302 1220 H C -1.087 174.145 175.328 -0.160 0.000 1.198 1220 H CA 1.015 56.977 56.048 -0.144 0.000 1.145 1220 H CB -1.143 28.568 29.762 -0.086 0.000 1.385 1220 H HN 0.611 nan 8.280 nan 0.000 0.409 1221 S N -0.170 115.451 115.700 -0.131 0.000 2.585 1221 S HA 0.539 5.008 4.470 -0.000 0.000 0.277 1221 S C 0.520 175.038 174.600 -0.137 0.000 1.241 1221 S CA -0.425 57.709 58.200 -0.110 0.000 1.041 1221 S CB 1.969 65.102 63.200 -0.112 0.000 0.987 1221 S HN 0.344 nan 8.310 nan 0.000 0.512 1222 T N 2.704 117.197 114.554 -0.102 0.000 2.888 1222 T HA 0.675 5.025 4.350 -0.000 0.000 0.284 1222 T C -1.221 173.467 174.700 -0.021 0.000 1.017 1222 T CA -0.453 61.548 62.100 -0.166 0.000 1.022 1222 T CB 0.665 69.457 68.868 -0.125 0.000 1.013 1222 T HN 0.603 nan 8.240 nan 0.000 0.465 1223 Y N -0.480 119.814 120.300 -0.010 0.000 2.581 1223 Y HA 0.679 5.229 4.550 -0.000 0.000 0.337 1223 Y C -0.994 174.966 175.900 0.101 0.000 1.108 1223 Y CA -1.542 56.591 58.100 0.055 0.000 1.033 1223 Y CB 0.831 39.343 38.460 0.088 0.000 1.318 1223 Y HN 0.728 nan 8.280 nan 0.000 0.459 1224 H N 2.473 121.687 119.070 0.240 0.000 2.488 1224 H HA 0.588 5.144 4.556 -0.000 0.000 0.322 1224 H C -1.040 174.410 175.328 0.203 0.000 1.078 1224 H CA -0.726 55.412 56.048 0.149 0.000 1.260 1224 H CB 0.924 30.732 29.762 0.076 0.000 1.425 1224 H HN 0.787 nan 8.280 nan 0.000 0.471 1225 I N 6.018 126.476 120.570 -0.186 0.000 2.294 1225 I HA -0.001 4.169 4.170 -0.000 0.000 0.295 1225 I C 0.235 176.265 176.117 -0.146 0.000 1.098 1225 I CA -0.169 61.094 61.300 -0.061 0.000 1.277 1225 I CB 0.877 38.879 38.000 0.004 0.000 1.434 1225 I HN 0.781 nan 8.210 nan 0.000 0.498 1226 D N 3.846 124.275 120.400 0.048 0.000 2.194 1226 D HA -0.036 4.603 4.640 -0.000 0.000 0.204 1226 D C 0.341 176.668 176.300 0.045 0.000 0.964 1226 D CA 1.195 55.267 54.000 0.120 0.000 0.846 1226 D CB 0.263 41.139 40.800 0.126 0.000 0.962 1226 D HN 0.495 nan 8.370 nan 0.000 0.490 1227 D N -1.085 119.322 120.400 0.012 0.000 2.753 1227 D HA 0.417 5.056 4.640 -0.000 0.000 0.224 1227 D C -1.413 174.901 176.300 0.022 0.000 1.213 1227 D CA -0.500 53.510 54.000 0.016 0.000 0.833 1227 D CB 1.979 42.785 40.800 0.011 0.000 1.607 1227 D HN -0.277 nan 8.370 nan 0.000 0.463 1228 M N 3.100 122.741 119.600 0.068 0.000 2.122 1228 M HA 0.377 4.857 4.480 -0.000 0.000 0.269 1228 M C -0.801 175.686 176.300 0.312 0.000 0.954 1228 M CA -0.580 54.811 55.300 0.152 0.000 0.998 1228 M CB 1.974 34.659 32.600 0.142 0.000 1.755 1228 M HN 0.418 nan 8.290 nan 0.000 0.459 1229 R N 2.423 123.070 120.500 0.244 0.000 2.905 1229 R HA 0.921 5.261 4.340 -0.000 0.000 0.260 1229 R C -1.605 174.649 176.300 -0.077 0.000 1.086 1229 R CA -1.045 55.189 56.100 0.223 0.000 0.978 1229 R CB 1.699 32.059 30.300 0.100 0.000 1.215 1229 R HN 0.534 nan 8.270 nan 0.000 0.480 1230 L N 1.109 122.205 121.223 -0.211 0.000 2.334 1230 L HA 0.434 4.773 4.340 -0.000 0.000 0.270 1230 L C 0.487 177.263 176.870 -0.156 0.000 1.018 1230 L CA -1.028 53.616 54.840 -0.326 0.000 0.811 1230 L CB 2.028 43.827 42.059 -0.434 0.000 1.271 1230 L HN 0.941 nan 8.230 nan 0.000 0.443 1231 S N -0.166 115.449 115.700 -0.142 0.000 2.634 1231 S HA 0.164 4.634 4.470 -0.000 0.000 0.261 1231 S C 0.995 175.552 174.600 -0.072 0.000 1.271 1231 S CA -0.513 57.635 58.200 -0.087 0.000 0.985 1231 S CB 1.328 64.481 63.200 -0.078 0.000 0.968 1231 S HN 0.572 nan 8.310 nan 0.000 0.568 1232 S N 0.500 116.171 115.700 -0.049 0.000 2.399 1232 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 1232 S C 1.485 176.061 174.600 -0.040 0.000 1.022 1232 S CA 1.078 59.255 58.200 -0.037 0.000 0.983 1232 S CB -0.642 62.542 63.200 -0.027 0.000 0.803 1232 S HN 0.785 nan 8.310 nan 0.000 0.480 1233 D N 0.767 121.140 120.400 -0.045 0.000 2.123 1233 D HA -0.100 4.539 4.640 -0.000 0.000 0.196 1233 D C 1.727 177.997 176.300 -0.050 0.000 0.992 1233 D CA 1.468 55.443 54.000 -0.042 0.000 0.833 1233 D CB -0.350 40.424 40.800 -0.043 0.000 0.954 1233 D HN 0.523 nan 8.370 nan 0.000 0.455 1234 G N 0.779 109.535 108.800 -0.073 0.000 2.179 1234 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.260 1234 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.260 1234 G C 0.739 175.582 174.900 -0.095 0.000 0.977 1234 G CA 0.808 45.854 45.100 -0.090 0.000 0.641 1234 G HN 0.531 nan 8.290 nan 0.000 0.533 1235 K N -0.425 119.928 120.400 -0.080 0.000 2.618 1235 K HA 0.529 4.849 4.320 -0.000 0.000 0.207 1235 K C 0.251 176.805 176.600 -0.076 0.000 1.058 1235 K CA -0.199 56.048 56.287 -0.066 0.000 1.086 1235 K CB 0.749 33.226 32.500 -0.039 0.000 0.827 1235 K HN 0.365 nan 8.250 nan 0.000 0.481 1236 Q N 1.229 120.961 119.800 -0.114 0.000 2.327 1236 Q HA 0.348 4.688 4.340 -0.000 0.000 0.265 1236 Q C -1.640 174.256 176.000 -0.174 0.000 0.993 1236 Q CA -0.580 55.152 55.803 -0.118 0.000 0.885 1236 Q CB 1.808 30.493 28.738 -0.087 0.000 1.379 1236 Q HN 0.334 nan 8.270 nan 0.000 0.408 1237 I N 4.477 124.945 120.570 -0.170 0.000 2.315 1237 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 1237 I C -0.275 175.762 176.117 -0.134 0.000 1.006 1237 I CA -0.777 60.412 61.300 -0.184 0.000 1.265 1237 I CB 0.958 38.897 38.000 -0.103 0.000 1.387 1237 I HN 0.503 nan 8.210 nan 0.000 0.475 1238 I N 7.812 128.317 120.570 -0.108 0.000 2.312 1238 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 1238 I C 0.108 176.175 176.117 -0.083 0.000 1.008 1238 I CA -0.392 60.848 61.300 -0.100 0.000 1.226 1238 I CB 0.942 38.900 38.000 -0.071 0.000 1.371 1238 I HN 0.403 nan 8.210 nan 0.000 0.468 1239 I N 5.882 126.359 120.570 -0.155 0.000 2.339 1239 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 1239 I C 0.126 176.100 176.117 -0.239 0.000 0.994 1239 I CA -0.269 60.932 61.300 -0.165 0.000 1.191 1239 I CB 1.674 39.545 38.000 -0.215 0.000 1.343 1239 I HN 0.456 nan 8.210 nan 0.000 0.458 1240 T N 5.672 120.128 114.554 -0.163 0.000 2.771 1240 T HA 0.740 5.089 4.350 -0.000 0.000 0.281 1240 T C -0.171 174.439 174.700 -0.150 0.000 0.982 1240 T CA -0.519 61.471 62.100 -0.183 0.000 0.978 1240 T CB 1.605 70.407 68.868 -0.110 0.000 0.930 1240 T HN 0.710 nan 8.240 nan 0.000 0.447 1241 A N 2.488 125.194 122.820 -0.190 0.000 2.556 1241 A HA 0.819 5.139 4.320 -0.000 0.000 0.294 1241 A C -0.347 177.254 177.584 0.028 0.000 1.091 1241 A CA -0.880 51.138 52.037 -0.031 0.000 0.704 1241 A CB 1.531 20.517 19.000 -0.023 0.000 1.300 1241 A HN 0.624 nan 8.150 nan 0.000 0.406 1242 T N 1.889 116.523 114.554 0.133 0.000 2.758 1242 T HA 0.450 4.800 4.350 -0.000 0.000 0.285 1242 T C -0.150 174.656 174.700 0.178 0.000 0.981 1242 T CA -0.164 61.991 62.100 0.092 0.000 0.965 1242 T CB 0.745 69.656 68.868 0.071 0.000 0.927 1242 T HN 0.604 nan 8.240 nan 0.000 0.448 1243 M N 4.642 124.315 119.600 0.122 0.000 2.184 1243 M HA 0.282 4.762 4.480 -0.000 0.000 0.351 1243 M C 0.652 177.002 176.300 0.084 0.000 1.395 1243 M CA -0.464 54.890 55.300 0.091 0.000 1.117 1243 M CB 0.416 33.006 32.600 -0.017 0.000 1.708 1243 M HN 0.461 nan 8.290 nan 0.000 0.468 1244 M N 2.808 122.462 119.600 0.090 0.000 2.466 1244 M HA 0.429 4.909 4.480 -0.000 0.000 0.265 1244 M C 0.950 177.260 176.300 0.017 0.000 1.122 1244 M CA 0.884 56.215 55.300 0.052 0.000 1.157 1244 M CB -1.137 31.492 32.600 0.048 0.000 1.352 1244 M HN 0.818 nan 8.290 nan 0.000 0.464 1245 G N -0.481 108.316 108.800 -0.006 0.000 2.343 1245 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.465 1245 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.465 1245 G C -0.961 173.906 174.900 -0.054 0.000 1.282 1245 G CA -0.367 44.711 45.100 -0.036 0.000 0.996 1245 G HN 0.208 nan 8.290 nan 0.000 0.521 1246 T N -1.229 113.283 114.554 -0.069 0.000 2.952 1246 T HA 0.709 5.059 4.350 -0.000 0.000 0.286 1246 T C 1.314 175.998 174.700 -0.026 0.000 1.024 1246 T CA 0.818 62.882 62.100 -0.059 0.000 1.029 1246 T CB 1.440 70.240 68.868 -0.114 0.000 1.094 1246 T HN 1.927 nan 8.240 nan 0.000 0.515 1247 A N 2.467 125.290 122.820 0.004 0.000 2.267 1247 A HA 0.366 4.685 4.320 -0.000 0.000 0.213 1247 A C 0.534 178.083 177.584 -0.058 0.000 1.192 1247 A CA -0.011 52.019 52.037 -0.011 0.000 0.851 1247 A CB 0.051 19.070 19.000 0.032 0.000 0.881 1247 A HN 0.640 nan 8.150 nan 0.000 0.494 1248 I N 2.123 122.653 120.570 -0.066 0.000 2.282 1248 I HA 0.213 4.383 4.170 -0.000 0.000 0.290 1248 I C -0.742 175.354 176.117 -0.035 0.000 1.090 1248 I CA 0.002 61.260 61.300 -0.069 0.000 1.231 1248 I CB -0.355 37.602 38.000 -0.072 0.000 1.434 1248 I HN 0.167 nan 8.210 nan 0.000 0.487 1249 N N 6.768 125.454 118.700 -0.023 0.000 2.696 1249 N HA 0.310 5.050 4.740 -0.000 0.000 0.308 1249 N C -2.286 173.228 175.510 0.005 0.000 1.915 1249 N CA -0.858 52.190 53.050 -0.004 0.000 0.906 1249 N CB 1.004 39.487 38.487 -0.007 0.000 1.284 1249 N HN 0.301 nan 8.380 nan 0.000 0.488 1250 P HA 0.054 nan 4.420 nan 0.000 0.271 1250 P C 0.408 177.720 177.300 0.019 0.000 1.244 1250 P CA 0.075 63.183 63.100 0.014 0.000 0.793 1250 P CB 0.789 32.502 31.700 0.022 0.000 0.984 1251 K N 0.000 120.408 120.400 0.014 0.000 2.780 1251 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1251 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1251 K CB 0.000 32.511 32.500 0.018 0.000 1.064 1251 K HN 0.000 nan 8.250 nan 0.000 0.543