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 3lq8_1_A DATA FIRST_RESID 1053 DATA SEQUENCE IDLSALNPEL VQAVQHVVIG PSSLIVHFNE VIGRGHFGCV YHGTLLDNDG DATA SEQUENCE KKIHCAVKSL NRXXXIGEVS QFLTEGIIMK DFSHPNVLSL LGICLXXXXS DATA SEQUENCE PLVVLPYMKH GDLRNFIRNE THNPTVKDLI GFGLQVAKGM KYLASKKFVH DATA SEQUENCE RDLAARNCML DEKFTVKVAD FGLARDXXDK EYYSXXXXXX AKLPVKWMAL DATA SEQUENCE ESLQTQKFTT KSDVWSFGVL LWELMTRGAP PYPDVNTFDI TVYLLQGRRL DATA SEQUENCE LQPEYCPDPL YEVMLKCWHP KAEMRPSFSE LVSRISAIFS TFI 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 1053 I HA 0.000 nan 4.170 nan 0.000 0.288 1053 I C 0.000 176.113 176.117 -0.006 0.000 1.063 1053 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 1053 I CB 0.000 37.997 38.000 -0.004 0.000 1.214 1054 D N 4.715 125.112 120.400 -0.004 0.000 2.443 1054 D HA 0.468 5.133 4.640 0.041 0.000 0.221 1054 D C 0.733 177.032 176.300 -0.002 0.000 1.097 1054 D CA -0.411 53.587 54.000 -0.004 0.000 0.865 1054 D CB 1.279 42.077 40.800 -0.004 0.000 1.034 1054 D HN 0.693 nan 8.370 nan 0.000 0.511 1055 L N 2.478 123.699 121.223 -0.003 0.000 2.081 1055 L HA -0.185 4.180 4.340 0.041 0.000 0.212 1055 L C 2.348 179.216 176.870 -0.004 0.000 1.080 1055 L CA 1.179 56.017 54.840 -0.004 0.000 0.754 1055 L CB -0.475 41.580 42.059 -0.007 0.000 0.893 1055 L HN 0.418 nan 8.230 nan 0.000 0.433 1056 S N -0.219 115.478 115.700 -0.005 0.000 2.402 1056 S HA -0.192 4.302 4.470 0.041 0.000 0.233 1056 S C 1.759 176.357 174.600 -0.003 0.000 1.030 1056 S CA 1.230 59.427 58.200 -0.004 0.000 1.003 1056 S CB -0.152 63.046 63.200 -0.004 0.000 0.813 1056 S HN 0.456 nan 8.310 nan 0.000 0.477 1057 A N 0.458 123.278 122.820 -0.001 0.000 2.291 1057 A HA 0.505 4.850 4.320 0.041 0.000 0.220 1057 A C 0.191 177.776 177.584 0.002 0.000 1.262 1057 A CA -0.185 51.852 52.037 0.001 0.000 0.867 1057 A CB -0.340 18.661 19.000 0.001 0.000 0.888 1057 A HN 0.511 nan 8.150 nan 0.000 0.487 1058 L N -0.007 121.216 121.223 0.001 0.000 2.354 1058 L HA 0.345 4.710 4.340 0.041 0.000 0.264 1058 L C -0.610 176.258 176.870 -0.002 0.000 1.008 1058 L CA -1.334 53.507 54.840 0.002 0.000 0.819 1058 L CB 1.281 43.343 42.059 0.005 0.000 1.339 1058 L HN 0.266 nan 8.230 nan 0.000 0.420 1059 N N 1.992 120.691 118.700 -0.002 0.000 2.359 1059 N HA -0.012 4.753 4.740 0.041 0.000 0.261 1059 N C -1.999 173.505 175.510 -0.009 0.000 1.267 1059 N CA -1.092 51.956 53.050 -0.004 0.000 0.864 1059 N CB 0.100 38.586 38.487 -0.003 0.000 1.063 1059 N HN 0.427 nan 8.380 nan 0.000 0.474 1060 P HA -0.171 nan 4.420 nan 0.000 0.228 1060 P C 0.760 178.049 177.300 -0.019 0.000 1.151 1060 P CA 1.182 64.273 63.100 -0.015 0.000 0.770 1060 P CB 0.264 31.958 31.700 -0.010 0.000 0.786 1061 E N 0.069 120.262 120.200 -0.012 0.000 2.028 1061 E HA -0.140 4.235 4.350 0.041 0.000 0.190 1061 E C 2.097 178.685 176.600 -0.020 0.000 0.984 1061 E CA 0.404 56.799 56.400 -0.009 0.000 0.800 1061 E CB -1.277 28.422 29.700 -0.001 0.000 0.758 1061 E HN 0.056 nan 8.360 nan 0.000 0.448 1062 L N 1.584 122.794 121.223 -0.021 0.000 2.127 1062 L HA -0.131 4.234 4.340 0.041 0.000 0.211 1062 L C 2.232 179.075 176.870 -0.045 0.000 1.089 1062 L CA 1.267 56.090 54.840 -0.029 0.000 0.757 1062 L CB -0.219 41.830 42.059 -0.017 0.000 0.899 1062 L HN 0.078 nan 8.230 nan 0.000 0.434 1063 V N -0.632 119.254 119.914 -0.046 0.000 2.283 1063 V HA -0.287 3.858 4.120 0.041 0.000 0.243 1063 V C 2.503 178.528 176.094 -0.115 0.000 1.039 1063 V CA 1.951 64.215 62.300 -0.060 0.000 1.016 1063 V CB -0.535 31.263 31.823 -0.042 0.000 0.650 1063 V HN 0.526 nan 8.190 nan 0.000 0.449 1064 Q N -0.262 119.458 119.800 -0.133 0.000 2.170 1064 Q HA -0.169 4.196 4.340 0.041 0.000 0.203 1064 Q C 2.341 178.033 176.000 -0.512 0.000 0.976 1064 Q CA 1.620 57.263 55.803 -0.266 0.000 0.858 1064 Q CB -0.384 28.267 28.738 -0.144 0.000 0.907 1064 Q HN 0.688 nan 8.270 nan 0.000 0.433 1065 A N 0.503 123.184 122.820 -0.230 0.000 1.845 1065 A HA -0.146 4.198 4.320 0.041 0.000 0.215 1065 A C 2.324 179.818 177.584 -0.151 0.000 1.195 1065 A CA 1.401 53.370 52.037 -0.113 0.000 0.616 1065 A CB -0.869 18.121 19.000 -0.016 0.000 0.832 1065 A HN 0.213 nan 8.150 nan 0.000 0.443 1066 V N 0.425 120.265 119.914 -0.123 0.000 2.546 1066 V HA -0.285 3.860 4.120 0.041 0.000 0.254 1066 V C 2.629 178.659 176.094 -0.106 0.000 1.076 1066 V CA 2.080 64.326 62.300 -0.089 0.000 1.087 1066 V CB -0.772 31.017 31.823 -0.057 0.000 0.674 1066 V HN 0.554 nan 8.190 nan 0.000 0.470 1067 Q N -1.079 118.604 119.800 -0.195 0.000 2.245 1067 Q HA -0.103 4.262 4.340 0.041 0.000 0.201 1067 Q C 2.159 178.076 176.000 -0.140 0.000 0.955 1067 Q CA 0.970 56.664 55.803 -0.180 0.000 0.870 1067 Q CB -0.315 28.301 28.738 -0.204 0.000 0.945 1067 Q HN 0.745 nan 8.270 nan 0.000 0.461 1068 H N -0.115 118.941 119.070 -0.023 0.000 2.491 1068 H HA -0.035 4.546 4.556 0.041 0.000 0.290 1068 H C 1.692 177.002 175.328 -0.031 0.000 1.050 1068 H CA 1.275 57.307 56.048 -0.026 0.000 1.309 1068 H CB 0.111 29.855 29.762 -0.031 0.000 1.392 1068 H HN 0.134 nan 8.280 nan 0.000 0.554 1069 V N -1.974 117.969 119.914 0.048 0.000 3.085 1069 V HA 0.296 4.441 4.120 0.041 0.000 0.345 1069 V C 0.732 176.823 176.094 -0.006 0.000 1.397 1069 V CA -0.538 61.769 62.300 0.012 0.000 1.165 1069 V CB -0.143 31.672 31.823 -0.014 0.000 1.153 1069 V HN -0.043 nan 8.190 nan 0.000 0.495 1070 V N 2.108 122.019 119.914 -0.005 0.000 2.843 1070 V HA 0.397 4.542 4.120 0.041 0.000 0.305 1070 V C -0.027 176.066 176.094 -0.003 0.000 1.065 1070 V CA 0.338 62.633 62.300 -0.009 0.000 1.116 1070 V CB 1.235 33.049 31.823 -0.014 0.000 0.968 1070 V HN 0.533 nan 8.190 nan 0.000 0.487 1071 I N 5.761 126.330 120.570 -0.002 0.000 2.418 1071 I HA 0.442 4.636 4.170 0.041 0.000 0.287 1071 I C 0.783 176.901 176.117 0.000 0.000 1.008 1071 I CA -0.471 60.828 61.300 -0.001 0.000 1.104 1071 I CB 1.621 39.620 38.000 -0.002 0.000 1.264 1071 I HN 0.727 nan 8.210 nan 0.000 0.438 1072 G N 6.026 114.825 108.800 -0.001 0.000 2.441 1072 G HA2 0.213 4.198 3.960 0.041 0.000 0.243 1072 G HA3 0.213 4.198 3.960 0.041 0.000 0.243 1072 G C -1.903 172.996 174.900 -0.001 0.000 1.281 1072 G CA -0.864 44.236 45.100 -0.001 0.000 0.854 1072 G HN 0.426 nan 8.290 nan 0.000 0.560 1073 P HA -0.117 nan 4.420 nan 0.000 0.221 1073 P C 2.043 179.341 177.300 -0.004 0.000 1.145 1073 P CA 1.559 64.660 63.100 0.002 0.000 0.795 1073 P CB 0.309 32.013 31.700 0.006 0.000 0.775 1074 S N -2.264 113.433 115.700 -0.004 0.000 2.527 1074 S HA 0.033 4.528 4.470 0.041 0.000 0.222 1074 S C 1.732 176.327 174.600 -0.008 0.000 0.985 1074 S CA 0.676 58.873 58.200 -0.006 0.000 0.921 1074 S CB -0.981 62.216 63.200 -0.004 0.000 0.772 1074 S HN -0.040 nan 8.310 nan 0.000 0.529 1075 S N 0.710 116.405 115.700 -0.009 0.000 2.558 1075 S HA 0.355 4.850 4.470 0.041 0.000 0.217 1075 S C -0.066 174.523 174.600 -0.017 0.000 0.975 1075 S CA -0.198 57.996 58.200 -0.009 0.000 0.912 1075 S CB -0.163 63.033 63.200 -0.006 0.000 0.776 1075 S HN 0.572 nan 8.310 nan 0.000 0.526 1076 L N 1.613 122.820 121.223 -0.026 0.000 2.372 1076 L HA 0.571 4.936 4.340 0.041 0.000 0.274 1076 L C -1.327 175.491 176.870 -0.088 0.000 0.988 1076 L CA -0.509 54.302 54.840 -0.049 0.000 0.833 1076 L CB 1.023 43.057 42.059 -0.042 0.000 1.236 1076 L HN -0.015 nan 8.230 nan 0.000 0.410 1077 I N 6.023 126.509 120.570 -0.139 0.000 2.304 1077 I HA 0.387 4.581 4.170 0.041 0.000 0.291 1077 I C -0.474 175.320 176.117 -0.537 0.000 1.018 1077 I CA -0.647 60.500 61.300 -0.256 0.000 1.260 1077 I CB 1.420 39.303 38.000 -0.194 0.000 1.390 1077 I HN 0.260 nan 8.210 nan 0.000 0.475 1078 V N 5.905 125.519 119.914 -0.500 0.000 2.427 1078 V HA 0.264 4.409 4.120 0.041 0.000 0.286 1078 V C -0.040 175.619 176.094 -0.725 0.000 1.034 1078 V CA -0.684 61.184 62.300 -0.719 0.000 0.893 1078 V CB 1.140 32.447 31.823 -0.861 0.000 0.982 1078 V HN 0.558 nan 8.190 nan 0.000 0.452 1079 H N 5.501 124.364 119.070 -0.344 0.000 2.746 1079 H HA 0.293 4.874 4.556 0.041 0.000 0.269 1079 H C 0.233 175.463 175.328 -0.164 0.000 1.248 1079 H CA -0.459 55.500 56.048 -0.149 0.000 1.258 1079 H CB 0.475 30.219 29.762 -0.029 0.000 1.441 1079 H HN 0.607 nan 8.280 nan 0.000 0.508 1080 F N 1.658 121.589 119.950 -0.031 0.000 2.367 1080 F HA -0.157 4.395 4.527 0.042 0.000 0.298 1080 F C 2.239 178.117 175.800 0.130 0.000 1.094 1080 F CA 0.475 58.382 58.000 -0.155 0.000 1.409 1080 F CB 0.198 39.051 39.000 -0.244 0.000 1.064 1080 F HN 0.456 nan 8.300 nan 0.000 0.528 1081 N N 0.774 119.643 118.700 0.280 0.000 2.396 1081 N HA -0.156 4.608 4.740 0.041 0.000 0.180 1081 N C 0.134 175.787 175.510 0.237 0.000 1.028 1081 N CA 0.700 53.886 53.050 0.227 0.000 0.893 1081 N CB -0.838 37.737 38.487 0.146 0.000 0.967 1081 N HN 0.329 nan 8.380 nan 0.000 0.440 1082 E N 1.397 121.757 120.200 0.268 0.000 2.148 1082 E HA 0.157 4.531 4.350 0.041 0.000 0.308 1082 E C -0.660 176.202 176.600 0.437 0.000 1.278 1082 E CA -0.218 56.370 56.400 0.312 0.000 1.368 1082 E CB 0.418 30.272 29.700 0.258 0.000 1.229 1082 E HN 0.050 nan 8.360 nan 0.000 0.494 1083 V N 3.210 123.314 119.914 0.317 0.000 2.455 1083 V HA 0.035 4.180 4.120 0.041 0.000 0.273 1083 V C 1.428 177.590 176.094 0.114 0.000 1.045 1083 V CA 0.130 62.524 62.300 0.157 0.000 0.976 1083 V CB 0.861 32.737 31.823 0.089 0.000 0.993 1083 V HN 0.599 nan 8.190 nan 0.000 0.475 1084 I N 3.263 123.834 120.570 0.001 0.000 2.277 1084 I HA 0.195 4.390 4.170 0.041 0.000 0.243 1084 I C 1.173 177.292 176.117 0.003 0.000 1.094 1084 I CA 1.242 62.532 61.300 -0.017 0.000 1.393 1084 I CB 0.148 38.071 38.000 -0.129 0.000 1.078 1084 I HN 0.757 nan 8.210 nan 0.000 0.417 1085 G N 0.469 109.242 108.800 -0.045 0.000 2.702 1085 G HA2 0.534 4.519 3.960 0.041 0.000 0.296 1085 G HA3 0.534 4.519 3.960 0.041 0.000 0.296 1085 G C -1.483 173.375 174.900 -0.070 0.000 1.463 1085 G CA -0.587 44.493 45.100 -0.033 0.000 0.890 1085 G HN -0.006 nan 8.290 nan 0.000 0.534 1086 R N 0.732 121.202 120.500 -0.050 0.000 2.514 1086 R HA 0.645 5.010 4.340 0.041 0.000 0.296 1086 R C 0.161 176.449 176.300 -0.020 0.000 1.012 1086 R CA -0.325 55.746 56.100 -0.048 0.000 0.897 1086 R CB 1.662 31.927 30.300 -0.058 0.000 1.184 1086 R HN 0.868 nan 8.270 nan 0.000 0.440 1087 G N 0.437 109.241 108.800 0.007 0.000 2.753 1087 G HA2 0.069 4.054 3.960 0.041 0.000 0.285 1087 G HA3 0.069 4.054 3.960 0.041 0.000 0.285 1087 G C 0.191 175.100 174.900 0.016 0.000 1.344 1087 G CA -0.323 44.796 45.100 0.031 0.000 1.050 1087 G HN 0.807 nan 8.290 nan 0.000 0.532 1088 H N -1.341 117.671 119.070 -0.098 0.000 2.352 1088 H HA -0.020 4.561 4.556 0.041 0.000 0.299 1088 H C 1.774 176.870 175.328 -0.387 0.000 1.097 1088 H CA 2.167 58.033 56.048 -0.303 0.000 1.311 1088 H CB 0.000 29.478 29.762 -0.474 0.000 1.377 1088 H HN 0.346 nan 8.280 nan 0.000 0.504 1089 F N -1.363 118.681 119.950 0.157 0.000 2.653 1089 F HA 0.327 4.878 4.527 0.041 0.000 0.288 1089 F C 1.377 177.213 175.800 0.060 0.000 1.121 1089 F CA 0.340 58.405 58.000 0.109 0.000 1.384 1089 F CB 1.048 40.120 39.000 0.119 0.000 1.115 1089 F HN 0.190 nan 8.300 nan 0.000 0.599 1090 G N -1.485 107.456 108.800 0.235 0.000 2.725 1090 G HA2 0.517 4.502 3.960 0.041 0.000 0.288 1090 G HA3 0.517 4.502 3.960 0.041 0.000 0.288 1090 G C -2.112 172.845 174.900 0.095 0.000 1.399 1090 G CA -0.634 44.572 45.100 0.175 0.000 0.859 1090 G HN 0.038 nan 8.290 nan 0.000 0.479 1091 C N -0.566 118.770 119.300 0.059 0.000 3.090 1091 C HA 0.829 5.314 4.460 0.041 0.000 0.305 1091 C C -1.055 173.855 174.990 -0.134 0.000 1.292 1091 C CA -0.262 58.696 59.018 -0.100 0.000 1.482 1091 C CB 1.158 28.765 27.740 -0.223 0.000 1.897 1091 C HN 0.706 nan 8.230 nan 0.000 0.469 1092 V N 3.738 123.491 119.914 -0.268 0.000 2.588 1092 V HA 0.539 4.683 4.120 0.041 0.000 0.304 1092 V C -1.266 174.605 176.094 -0.370 0.000 1.042 1092 V CA -0.413 61.772 62.300 -0.193 0.000 0.877 1092 V CB 1.448 33.260 31.823 -0.018 0.000 0.996 1092 V HN 0.853 nan 8.190 nan 0.000 0.425 1093 Y N 1.794 122.091 120.300 -0.005 0.000 2.509 1093 Y HA 0.538 5.113 4.550 0.042 0.000 0.341 1093 Y C 0.783 176.665 175.900 -0.030 0.000 1.038 1093 Y CA -0.992 57.094 58.100 -0.023 0.000 1.089 1093 Y CB 1.335 39.723 38.460 -0.120 0.000 1.241 1093 Y HN 0.562 nan 8.280 nan 0.000 0.468 1094 H N 0.773 120.012 119.070 0.280 0.000 2.897 1094 H HA 0.309 4.889 4.556 0.041 0.000 0.347 1094 H C 0.151 175.664 175.328 0.308 0.000 1.068 1094 H CA 0.673 56.902 56.048 0.302 0.000 1.426 1094 H CB 0.854 30.782 29.762 0.276 0.000 1.410 1094 H HN 0.900 nan 8.280 nan 0.000 0.597 1095 G N 0.676 109.719 108.800 0.405 0.000 2.672 1095 G HA2 0.420 4.405 3.960 0.041 0.000 0.292 1095 G HA3 0.420 4.405 3.960 0.041 0.000 0.292 1095 G C -1.116 173.943 174.900 0.265 0.000 1.375 1095 G CA -0.578 44.608 45.100 0.143 0.000 0.890 1095 G HN 0.487 nan 8.290 nan 0.000 0.476 1096 T N 0.762 115.366 114.554 0.083 0.000 2.840 1096 T HA 0.452 4.827 4.350 0.041 0.000 0.287 1096 T C -1.003 173.713 174.700 0.027 0.000 0.991 1096 T CA -0.324 61.852 62.100 0.126 0.000 0.964 1096 T CB 1.564 70.539 68.868 0.178 0.000 0.954 1096 T HN 0.426 nan 8.240 nan 0.000 0.438 1097 L N 4.608 125.855 121.223 0.039 0.000 2.272 1097 L HA 0.568 4.933 4.340 0.041 0.000 0.289 1097 L C -0.913 175.966 176.870 0.015 0.000 1.032 1097 L CA -0.572 54.276 54.840 0.014 0.000 0.810 1097 L CB 0.541 42.609 42.059 0.014 0.000 1.205 1097 L HN 0.595 nan 8.230 nan 0.000 0.422 1098 L N 4.506 125.733 121.223 0.005 0.000 2.307 1098 L HA 0.371 4.735 4.340 0.041 0.000 0.282 1098 L C -0.359 176.512 176.870 0.002 0.000 1.051 1098 L CA -0.755 54.088 54.840 0.005 0.000 0.804 1098 L CB 1.582 43.642 42.059 0.002 0.000 1.197 1098 L HN 0.719 nan 8.230 nan 0.000 0.431 1099 D N 1.712 122.113 120.400 0.003 0.000 2.432 1099 D HA 0.049 4.714 4.640 0.041 0.000 0.258 1099 D C 0.453 176.753 176.300 -0.000 0.000 1.146 1099 D CA -0.574 53.426 54.000 0.001 0.000 1.015 1099 D CB 0.520 41.321 40.800 0.000 0.000 1.107 1099 D HN 0.240 nan 8.370 nan 0.000 0.529 1100 N N -0.374 118.325 118.700 -0.001 0.000 2.635 1100 N HA -0.055 4.710 4.740 0.041 0.000 0.191 1100 N C -0.171 175.338 175.510 -0.001 0.000 1.155 1100 N CA 0.558 53.607 53.050 -0.001 0.000 0.927 1100 N CB -0.070 38.416 38.487 -0.001 0.000 0.976 1100 N HN 0.412 nan 8.380 nan 0.000 0.448 1101 D N -1.452 118.947 120.400 -0.001 0.000 2.431 1101 D HA 0.202 4.866 4.640 0.041 0.000 0.213 1101 D C 1.076 177.375 176.300 -0.001 0.000 1.130 1101 D CA 0.171 54.170 54.000 -0.001 0.000 0.834 1101 D CB 0.623 41.423 40.800 -0.001 0.000 0.985 1101 D HN 0.248 nan 8.370 nan 0.000 0.504 1102 G N 1.948 110.748 108.800 -0.000 0.000 2.175 1102 G HA2 -0.292 3.693 3.960 0.041 0.000 0.244 1102 G HA3 -0.292 3.693 3.960 0.041 0.000 0.244 1102 G C 0.448 175.348 174.900 0.001 0.000 0.982 1102 G CA -0.105 44.995 45.100 -0.000 0.000 0.641 1102 G HN 0.266 nan 8.290 nan 0.000 0.527 1103 K N 1.334 121.735 120.400 0.001 0.000 2.379 1103 K HA 0.401 4.746 4.320 0.041 0.000 0.284 1103 K C 0.465 177.068 176.600 0.006 0.000 1.044 1103 K CA -0.103 56.185 56.287 0.002 0.000 0.974 1103 K CB 0.252 32.754 32.500 0.002 0.000 0.962 1103 K HN 0.278 nan 8.250 nan 0.000 0.474 1104 K N 4.505 124.909 120.400 0.007 0.000 2.258 1104 K HA 0.273 4.618 4.320 0.041 0.000 0.284 1104 K C -0.467 176.148 176.600 0.026 0.000 1.051 1104 K CA -0.232 56.064 56.287 0.015 0.000 0.923 1104 K CB 0.873 33.377 32.500 0.007 0.000 1.046 1104 K HN 0.417 nan 8.250 nan 0.000 0.474 1105 I N 2.314 122.909 120.570 0.041 0.000 2.382 1105 I HA 0.120 4.315 4.170 0.041 0.000 0.286 1105 I C 0.178 176.362 176.117 0.112 0.000 1.002 1105 I CA -0.683 60.653 61.300 0.060 0.000 1.135 1105 I CB 1.113 39.136 38.000 0.038 0.000 1.288 1105 I HN 0.599 nan 8.210 nan 0.000 0.448 1106 H N 6.250 125.317 119.070 -0.006 0.000 2.848 1106 H HA 0.375 4.956 4.556 0.042 0.000 0.317 1106 H C -0.639 174.708 175.328 0.032 0.000 1.046 1106 H CA -0.542 55.489 56.048 -0.029 0.000 1.470 1106 H CB 0.784 30.461 29.762 -0.141 0.000 1.483 1106 H HN 0.893 nan 8.280 nan 0.000 0.548 1107 C N 3.052 122.389 119.300 0.063 0.000 3.236 1107 C HA 0.862 5.347 4.460 0.041 0.000 0.312 1107 C C -0.212 174.783 174.990 0.008 0.000 1.374 1107 C CA -0.856 58.165 59.018 0.004 0.000 1.455 1107 C CB 0.716 28.477 27.740 0.034 0.000 1.834 1107 C HN 0.950 nan 8.230 nan 0.000 0.460 1108 A N 0.724 123.561 122.820 0.029 0.000 2.306 1108 A HA 0.770 5.115 4.320 0.041 0.000 0.314 1108 A C -0.693 176.910 177.584 0.031 0.000 1.164 1108 A CA -0.447 51.609 52.037 0.032 0.000 0.822 1108 A CB 0.650 19.648 19.000 -0.003 0.000 1.130 1108 A HN 1.403 nan 8.150 nan 0.000 0.496 1109 V N 3.129 123.084 119.914 0.068 0.000 2.376 1109 V HA 0.345 4.490 4.120 0.041 0.000 0.287 1109 V C 0.103 176.297 176.094 0.167 0.000 1.015 1109 V CA -0.605 61.754 62.300 0.099 0.000 0.834 1109 V CB 1.284 33.149 31.823 0.070 0.000 1.001 1109 V HN 0.936 nan 8.190 nan 0.000 0.428 1110 K N 2.942 123.441 120.400 0.165 0.000 2.156 1110 K HA 0.720 5.064 4.320 0.041 0.000 0.271 1110 K C -0.424 176.428 176.600 0.420 0.000 0.995 1110 K CA -0.132 56.295 56.287 0.234 0.000 0.890 1110 K CB 1.565 34.160 32.500 0.159 0.000 1.073 1110 K HN 0.701 nan 8.250 nan 0.000 0.454 1111 S N 3.608 119.528 115.700 0.367 0.000 2.595 1111 S HA 0.481 4.976 4.470 0.041 0.000 0.281 1111 S C -1.054 173.516 174.600 -0.050 0.000 1.117 1111 S CA -0.872 57.450 58.200 0.204 0.000 0.873 1111 S CB 0.845 64.250 63.200 0.341 0.000 1.108 1111 S HN 0.571 nan 8.310 nan 0.000 0.477 1112 L N 3.642 124.596 121.223 -0.449 0.000 2.371 1112 L HA 0.404 4.768 4.340 0.041 0.000 0.272 1112 L C 1.045 177.869 176.870 -0.076 0.000 1.124 1112 L CA -0.665 53.992 54.840 -0.305 0.000 0.816 1112 L CB 0.590 42.375 42.059 -0.456 0.000 1.129 1112 L HN 0.700 nan 8.230 nan 0.000 0.448 1113 N N 1.403 120.102 118.700 -0.002 0.000 2.396 1113 N HA -0.012 4.753 4.740 0.041 0.000 0.180 1113 N C 0.435 175.939 175.510 -0.010 0.000 1.028 1113 N CA 0.821 53.877 53.050 0.010 0.000 0.893 1113 N CB 0.148 38.629 38.487 -0.010 0.000 0.967 1113 N HN 0.493 nan 8.380 nan 0.000 0.440 1119 G N 1.679 110.487 108.800 0.013 0.000 2.433 1119 G HA2 -0.178 3.806 3.960 0.041 0.000 0.216 1119 G HA3 -0.178 3.806 3.960 0.041 0.000 0.216 1119 G C 1.248 176.154 174.900 0.010 0.000 1.186 1119 G CA 1.118 46.223 45.100 0.009 0.000 0.779 1119 G HN 0.299 nan 8.290 nan 0.000 0.543 1120 E N 0.324 120.531 120.200 0.011 0.000 2.209 1120 E HA -0.087 4.287 4.350 0.041 0.000 0.196 1120 E C 2.796 179.429 176.600 0.055 0.000 0.993 1120 E CA 0.769 57.178 56.400 0.015 0.000 0.819 1120 E CB -0.254 29.464 29.700 0.030 0.000 0.745 1120 E HN 0.368 nan 8.360 nan 0.000 0.477 1121 V N 0.647 120.586 119.914 0.043 0.000 2.488 1121 V HA -0.149 3.996 4.120 0.041 0.000 0.246 1121 V C 2.493 178.656 176.094 0.116 0.000 1.046 1121 V CA 1.624 63.961 62.300 0.063 0.000 1.053 1121 V CB -0.390 31.445 31.823 0.020 0.000 0.679 1121 V HN 0.220 nan 8.190 nan 0.000 0.458 1122 S N -0.676 115.064 115.700 0.067 0.000 2.402 1122 S HA -0.246 4.249 4.470 0.041 0.000 0.229 1122 S C 2.000 176.630 174.600 0.050 0.000 1.021 1122 S CA 1.902 60.133 58.200 0.051 0.000 0.974 1122 S CB -0.111 63.103 63.200 0.024 0.000 0.800 1122 S HN 0.591 nan 8.310 nan 0.000 0.484 1123 Q N 0.647 120.480 119.800 0.054 0.000 1.994 1123 Q HA -0.011 4.353 4.340 0.041 0.000 0.198 1123 Q C 1.710 177.746 176.000 0.060 0.000 0.976 1123 Q CA 1.880 57.702 55.803 0.031 0.000 0.828 1123 Q CB -1.097 27.642 28.738 0.001 0.000 0.894 1123 Q HN 0.541 nan 8.270 nan 0.000 0.432 1124 F N 0.502 120.431 119.950 -0.035 0.000 2.048 1124 F HA -0.315 4.237 4.527 0.042 0.000 0.296 1124 F C 1.794 177.579 175.800 -0.024 0.000 1.109 1124 F CA 2.114 60.102 58.000 -0.021 0.000 1.214 1124 F CB -0.500 38.501 39.000 0.001 0.000 0.963 1124 F HN 0.185 nan 8.300 nan 0.000 0.491 1125 L N -0.816 120.484 121.223 0.127 0.000 2.083 1125 L HA -0.242 4.122 4.340 0.041 0.000 0.209 1125 L C 2.309 179.127 176.870 -0.088 0.000 1.083 1125 L CA 1.769 56.610 54.840 0.002 0.000 0.752 1125 L CB -0.963 41.146 42.059 0.083 0.000 0.899 1125 L HN 0.221 nan 8.230 nan 0.000 0.433 1126 T N -0.910 113.608 114.554 -0.060 0.000 2.746 1126 T HA -0.187 4.187 4.350 0.041 0.000 0.267 1126 T C 1.685 176.314 174.700 -0.118 0.000 1.039 1126 T CA 1.306 63.363 62.100 -0.071 0.000 1.142 1126 T CB -0.166 68.679 68.868 -0.039 0.000 0.866 1126 T HN 0.396 nan 8.240 nan 0.000 0.444 1127 E N 0.616 120.726 120.200 -0.149 0.000 2.070 1127 E HA -0.128 4.247 4.350 0.041 0.000 0.197 1127 E C 2.566 179.024 176.600 -0.237 0.000 1.004 1127 E CA 1.092 57.383 56.400 -0.181 0.000 0.805 1127 E CB -0.466 29.106 29.700 -0.213 0.000 0.744 1127 E HN 0.550 nan 8.360 nan 0.000 0.451 1128 G N 1.531 110.148 108.800 -0.305 0.000 2.421 1128 G HA2 -0.233 3.751 3.960 0.041 0.000 0.216 1128 G HA3 -0.233 3.751 3.960 0.041 0.000 0.216 1128 G C 1.548 176.305 174.900 -0.237 0.000 1.171 1128 G CA 0.470 45.402 45.100 -0.280 0.000 0.775 1128 G HN 0.080 nan 8.290 nan 0.000 0.543 1129 I N 1.150 121.602 120.570 -0.196 0.000 2.226 1129 I HA -0.108 4.087 4.170 0.041 0.000 0.245 1129 I C 2.833 178.807 176.117 -0.239 0.000 1.100 1129 I CA 0.803 61.998 61.300 -0.174 0.000 1.374 1129 I CB -0.904 37.029 38.000 -0.111 0.000 1.057 1129 I HN 0.188 nan 8.210 nan 0.000 0.413 1130 I N 0.306 120.725 120.570 -0.250 0.000 2.145 1130 I HA -0.378 3.817 4.170 0.041 0.000 0.244 1130 I C 2.579 178.217 176.117 -0.799 0.000 1.075 1130 I CA 1.685 62.776 61.300 -0.349 0.000 1.332 1130 I CB -0.313 37.579 38.000 -0.180 0.000 1.033 1130 I HN 0.186 nan 8.210 nan 0.000 0.410 1131 M N 0.019 119.175 119.600 -0.740 0.000 2.460 1131 M HA -0.168 4.337 4.480 0.041 0.000 0.263 1131 M C 2.277 178.131 176.300 -0.742 0.000 1.071 1131 M CA 1.135 55.866 55.300 -0.949 0.000 1.096 1131 M CB -0.474 31.886 32.600 -0.400 0.000 1.408 1131 M HN 0.217 nan 8.290 nan 0.000 0.463 1132 K N 1.095 121.203 120.400 -0.487 0.000 2.074 1132 K HA -0.209 4.136 4.320 0.041 0.000 0.209 1132 K C 0.616 177.086 176.600 -0.217 0.000 1.048 1132 K CA 1.808 57.933 56.287 -0.269 0.000 0.926 1132 K CB -0.025 32.368 32.500 -0.178 0.000 0.713 1132 K HN 0.332 nan 8.250 nan 0.000 0.444 1133 D N -0.115 120.126 120.400 -0.264 0.000 2.369 1133 D HA 0.025 4.690 4.640 0.041 0.000 0.211 1133 D C -0.303 176.053 176.300 0.093 0.000 1.077 1133 D CA -0.045 53.903 54.000 -0.085 0.000 0.842 1133 D CB 0.029 40.798 40.800 -0.051 0.000 0.947 1133 D HN 0.041 nan 8.370 nan 0.000 0.509 1134 F N 2.537 122.483 119.950 -0.007 0.000 2.557 1134 F HA 0.083 4.637 4.527 0.045 0.000 0.384 1134 F C 1.243 177.051 175.800 0.014 0.000 1.057 1134 F CA -1.047 57.005 58.000 0.086 0.000 1.169 1134 F CB -0.021 38.974 39.000 -0.008 0.000 1.070 1134 F HN -0.262 nan 8.300 nan 0.000 0.554 1135 S N 4.253 120.074 115.700 0.203 0.000 2.664 1135 S HA 0.428 4.923 4.470 0.041 0.000 0.262 1135 S C -1.115 173.288 174.600 -0.328 0.000 1.229 1135 S CA -0.586 57.592 58.200 -0.038 0.000 1.151 1135 S CB 0.832 64.031 63.200 -0.000 0.000 1.054 1135 S HN 0.789 nan 8.310 nan 0.000 0.483 1136 H N 3.375 122.132 119.070 -0.520 0.000 3.038 1136 H HA 0.373 4.954 4.556 0.041 0.000 0.362 1136 H C -2.652 172.478 175.328 -0.330 0.000 1.167 1136 H CA -1.465 54.205 56.048 -0.630 0.000 1.197 1136 H CB 2.565 31.587 29.762 -1.233 0.000 1.840 1136 H HN 0.367 nan 8.280 nan 0.000 0.540 1137 P HA -0.025 nan 4.420 nan 0.000 0.230 1137 P C -0.076 177.155 177.300 -0.114 0.000 1.158 1137 P CA 0.904 63.824 63.100 -0.300 0.000 0.769 1137 P CB 0.339 31.851 31.700 -0.314 0.000 0.807 1138 N N -0.859 117.897 118.700 0.093 0.000 2.238 1138 N HA 0.160 4.925 4.740 0.041 0.000 0.222 1138 N C -0.729 174.796 175.510 0.025 0.000 1.133 1138 N CA -0.183 52.922 53.050 0.092 0.000 0.854 1138 N CB 0.721 39.282 38.487 0.122 0.000 1.041 1138 N HN -0.076 nan 8.380 nan 0.000 0.510 1139 V N 1.283 121.194 119.914 -0.004 0.000 2.656 1139 V HA 0.298 4.443 4.120 0.041 0.000 0.307 1139 V C -0.270 175.805 176.094 -0.033 0.000 1.051 1139 V CA -1.085 61.181 62.300 -0.057 0.000 0.893 1139 V CB 2.175 33.921 31.823 -0.130 0.000 0.999 1139 V HN 0.061 nan 8.190 nan 0.000 0.426 1140 L N 4.635 125.844 121.223 -0.024 0.000 2.490 1140 L HA 0.390 4.755 4.340 0.041 0.000 0.274 1140 L C 0.701 177.572 176.870 0.001 0.000 1.201 1140 L CA 0.999 55.815 54.840 -0.041 0.000 0.869 1140 L CB 1.077 43.087 42.059 -0.081 0.000 1.123 1140 L HN 0.964 nan 8.230 nan 0.000 0.484 1141 S N 4.784 120.463 115.700 -0.034 0.000 2.681 1141 S HA 0.672 5.167 4.470 0.041 0.000 0.299 1141 S C -0.585 173.974 174.600 -0.068 0.000 1.113 1141 S CA -0.996 57.184 58.200 -0.032 0.000 1.013 1141 S CB 1.574 64.752 63.200 -0.037 0.000 1.076 1141 S HN 0.657 nan 8.310 nan 0.000 0.534 1142 L N 2.054 123.227 121.223 -0.083 0.000 2.275 1142 L HA 0.474 4.839 4.340 0.041 0.000 0.288 1142 L C 0.462 177.290 176.870 -0.069 0.000 1.046 1142 L CA -0.469 54.314 54.840 -0.095 0.000 0.805 1142 L CB 0.485 42.468 42.059 -0.127 0.000 1.193 1142 L HN 0.907 nan 8.230 nan 0.000 0.426 1143 L N 4.543 125.732 121.223 -0.057 0.000 2.131 1143 L HA 0.351 4.716 4.340 0.041 0.000 0.206 1143 L C 1.127 177.975 176.870 -0.036 0.000 1.087 1143 L CA 0.777 55.593 54.840 -0.040 0.000 0.767 1143 L CB -0.602 41.440 42.059 -0.028 0.000 0.917 1143 L HN 0.890 nan 8.230 nan 0.000 0.441 1144 G N -0.650 108.125 108.800 -0.042 0.000 2.327 1144 G HA2 0.310 4.294 3.960 0.041 0.000 0.291 1144 G HA3 0.310 4.294 3.960 0.041 0.000 0.291 1144 G C -1.800 173.080 174.900 -0.032 0.000 1.290 1144 G CA -0.784 44.295 45.100 -0.035 0.000 0.857 1144 G HN -0.105 nan 8.290 nan 0.000 0.520 1145 I N -0.133 120.426 120.570 -0.020 0.000 2.533 1145 I HA 0.489 4.684 4.170 0.041 0.000 0.290 1145 I C -0.596 175.530 176.117 0.015 0.000 1.056 1145 I CA -0.732 60.567 61.300 -0.002 0.000 1.057 1145 I CB 2.256 40.248 38.000 -0.013 0.000 1.240 1145 I HN 0.630 nan 8.210 nan 0.000 0.423 1146 C N 7.997 127.321 119.300 0.039 0.000 2.271 1146 C HA 0.667 5.151 4.460 0.041 0.000 0.323 1146 C C -0.028 174.992 174.990 0.050 0.000 1.245 1146 C CA -0.461 58.579 59.018 0.036 0.000 1.548 1146 C CB -0.817 26.941 27.740 0.029 0.000 2.214 1146 C HN 0.682 nan 8.230 nan 0.000 0.477 1153 P HA 0.410 nan 4.420 nan 0.000 0.269 1153 P C -1.155 176.271 177.300 0.211 0.000 1.215 1153 P CA -0.358 62.803 63.100 0.101 0.000 0.780 1153 P CB 0.230 32.032 31.700 0.171 0.000 0.898 1154 L N 1.342 122.698 121.223 0.222 0.000 2.349 1154 L HA 0.397 4.762 4.340 0.041 0.000 0.278 1154 L C -0.183 176.802 176.870 0.191 0.000 0.996 1154 L CA -1.190 53.794 54.840 0.239 0.000 0.825 1154 L CB 2.048 44.188 42.059 0.136 0.000 1.243 1154 L HN 0.052 nan 8.230 nan 0.000 0.412 1155 V N 4.277 124.306 119.914 0.192 0.000 2.406 1155 V HA 0.311 4.456 4.120 0.041 0.000 0.272 1155 V C 0.132 176.229 176.094 0.005 0.000 1.043 1155 V CA -0.500 61.803 62.300 0.005 0.000 0.915 1155 V CB 1.829 33.533 31.823 -0.197 0.000 0.988 1155 V HN 0.438 nan 8.190 nan 0.000 0.466 1156 V N 6.609 126.511 119.914 -0.020 0.000 2.384 1156 V HA 0.509 4.654 4.120 0.041 0.000 0.287 1156 V C -0.338 175.730 176.094 -0.044 0.000 1.020 1156 V CA -0.619 61.671 62.300 -0.017 0.000 0.850 1156 V CB 1.495 33.314 31.823 -0.008 0.000 0.987 1156 V HN 0.479 nan 8.190 nan 0.000 0.436 1157 L N 6.477 127.672 121.223 -0.046 0.000 2.341 1157 L HA 0.677 5.041 4.340 0.041 0.000 0.267 1157 L C -2.445 174.394 176.870 -0.053 0.000 1.009 1157 L CA -2.450 52.348 54.840 -0.070 0.000 0.819 1157 L CB 2.000 43.995 42.059 -0.106 0.000 1.323 1157 L HN 0.362 nan 8.230 nan 0.000 0.425 1158 P HA 0.018 nan 4.420 nan 0.000 0.269 1158 P C -0.811 176.454 177.300 -0.058 0.000 1.209 1158 P CA -0.050 63.022 63.100 -0.046 0.000 0.776 1158 P CB 0.273 31.939 31.700 -0.056 0.000 0.876 1159 Y N 3.058 123.240 120.300 -0.198 0.000 2.425 1159 Y HA 0.190 4.765 4.550 0.043 0.000 0.331 1159 Y C 0.231 176.005 175.900 -0.210 0.000 1.157 1159 Y CA 0.278 58.209 58.100 -0.281 0.000 1.372 1159 Y CB 0.423 38.571 38.460 -0.520 0.000 1.253 1159 Y HN 0.202 nan 8.280 nan 0.000 0.536 1160 M N 7.624 126.709 119.600 -0.859 0.000 2.027 1160 M HA 0.160 4.665 4.480 0.041 0.000 0.329 1160 M C 0.977 176.760 176.300 -0.863 0.000 0.971 1160 M CA -0.367 54.559 55.300 -0.623 0.000 0.933 1160 M CB 1.338 33.696 32.600 -0.404 0.000 1.392 1160 M HN 0.822 nan 8.290 nan 0.000 0.394 1161 K N 2.070 122.071 120.400 -0.665 0.000 2.074 1161 K HA -0.176 4.168 4.320 0.041 0.000 0.209 1161 K C 0.902 177.183 176.600 -0.532 0.000 1.048 1161 K CA 1.632 57.596 56.287 -0.537 0.000 0.926 1161 K CB 0.240 32.455 32.500 -0.476 0.000 0.713 1161 K HN 0.607 nan 8.250 nan 0.000 0.444 1162 H N -0.417 118.507 119.070 -0.244 0.000 2.539 1162 H HA 0.139 4.721 4.556 0.042 0.000 0.269 1162 H C 1.195 176.489 175.328 -0.056 0.000 0.980 1162 H CA 0.646 56.629 56.048 -0.109 0.000 1.152 1162 H CB 0.314 29.950 29.762 -0.210 0.000 1.407 1162 H HN 0.520 nan 8.280 nan 0.000 0.564 1163 G N 1.835 110.581 108.800 -0.089 0.000 2.539 1163 G HA2 -0.305 3.680 3.960 0.041 0.000 0.256 1163 G HA3 -0.305 3.680 3.960 0.041 0.000 0.256 1163 G C -0.289 174.624 174.900 0.021 0.000 1.233 1163 G CA 0.045 45.130 45.100 -0.024 0.000 0.936 1163 G HN 0.554 nan 8.290 nan 0.000 0.571 1164 D N -0.350 120.113 120.400 0.105 0.000 2.313 1164 D HA 0.465 5.130 4.640 0.041 0.000 0.247 1164 D C 1.518 177.871 176.300 0.088 0.000 1.094 1164 D CA -0.273 53.795 54.000 0.114 0.000 0.925 1164 D CB 1.078 41.992 40.800 0.189 0.000 1.188 1164 D HN 0.604 nan 8.370 nan 0.000 0.430 1165 L N 1.458 122.701 121.223 0.032 0.000 2.131 1165 L HA -0.086 4.278 4.340 0.041 0.000 0.210 1165 L C 2.292 179.232 176.870 0.116 0.000 1.092 1165 L CA 1.662 56.507 54.840 0.007 0.000 0.759 1165 L CB -0.639 41.377 42.059 -0.072 0.000 0.903 1165 L HN 0.651 nan 8.230 nan 0.000 0.435 1166 R N -0.868 119.695 120.500 0.105 0.000 2.066 1166 R HA -0.139 4.225 4.340 0.041 0.000 0.232 1166 R C 2.052 178.423 176.300 0.119 0.000 1.131 1166 R CA 1.467 57.633 56.100 0.111 0.000 0.955 1166 R CB -0.185 30.163 30.300 0.080 0.000 0.851 1166 R HN 0.458 nan 8.270 nan 0.000 0.432 1167 N N 0.226 118.997 118.700 0.120 0.000 2.142 1167 N HA -0.184 4.580 4.740 0.041 0.000 0.186 1167 N C 1.578 177.173 175.510 0.142 0.000 1.023 1167 N CA 1.115 54.234 53.050 0.115 0.000 0.852 1167 N CB -0.375 38.173 38.487 0.102 0.000 0.998 1167 N HN 0.158 nan 8.380 nan 0.000 0.424 1168 F N 2.713 122.689 119.950 0.043 0.000 2.091 1168 F HA -0.151 4.399 4.527 0.038 0.000 0.299 1168 F C 2.229 178.081 175.800 0.087 0.000 1.103 1168 F CA 1.335 59.363 58.000 0.046 0.000 1.228 1168 F CB -0.305 38.686 39.000 -0.016 0.000 0.984 1168 F HN 0.016 nan 8.300 nan 0.000 0.477 1169 I N -1.727 118.938 120.570 0.159 0.000 2.928 1169 I HA -0.033 4.161 4.170 0.041 0.000 0.266 1169 I C 1.967 178.092 176.117 0.013 0.000 1.234 1169 I CA 0.906 62.272 61.300 0.110 0.000 1.483 1169 I CB -0.561 37.579 38.000 0.233 0.000 1.097 1169 I HN 0.054 nan 8.210 nan 0.000 0.455 1170 R N 1.325 121.835 120.500 0.017 0.000 2.240 1170 R HA 0.086 4.451 4.340 0.041 0.000 0.203 1170 R C 0.735 177.022 176.300 -0.020 0.000 1.011 1170 R CA -0.048 56.059 56.100 0.011 0.000 1.007 1170 R CB -0.328 29.998 30.300 0.043 0.000 0.911 1170 R HN 0.335 nan 8.270 nan 0.000 0.468 1171 N N 2.356 121.013 118.700 -0.071 0.000 2.423 1171 N HA -0.083 4.682 4.740 0.041 0.000 0.275 1171 N C 0.148 175.620 175.510 -0.063 0.000 1.283 1171 N CA 0.485 53.490 53.050 -0.074 0.000 0.932 1171 N CB 0.763 39.169 38.487 -0.135 0.000 1.185 1171 N HN 0.204 nan 8.380 nan 0.000 0.483 1172 E N 1.007 121.191 120.200 -0.027 0.000 2.331 1172 E HA -0.171 4.204 4.350 0.041 0.000 0.199 1172 E C 1.174 177.764 176.600 -0.017 0.000 1.008 1172 E CA 1.389 57.777 56.400 -0.021 0.000 0.843 1172 E CB 0.133 29.830 29.700 -0.005 0.000 0.761 1172 E HN 0.753 nan 8.360 nan 0.000 0.507 1173 T N -2.457 112.097 114.554 -0.000 0.000 3.081 1173 T HA -0.035 4.340 4.350 0.041 0.000 0.250 1173 T C 0.252 174.980 174.700 0.048 0.000 1.100 1173 T CA 0.033 62.147 62.100 0.023 0.000 1.038 1173 T CB 0.014 68.907 68.868 0.042 0.000 0.962 1173 T HN 0.100 nan 8.240 nan 0.000 0.516 1174 H N 0.686 119.696 119.070 -0.100 0.000 2.572 1174 H HA 0.570 5.150 4.556 0.040 0.000 0.359 1174 H C -1.110 174.140 175.328 -0.130 0.000 1.134 1174 H CA -0.922 55.053 56.048 -0.122 0.000 1.187 1174 H CB 1.505 31.135 29.762 -0.220 0.000 1.597 1174 H HN 0.175 nan 8.280 nan 0.000 0.524 1175 N N 5.379 123.678 118.700 -0.668 0.000 2.706 1175 N HA 0.253 5.018 4.740 0.041 0.000 0.240 1175 N C -2.693 172.446 175.510 -0.618 0.000 1.039 1175 N CA -1.907 50.858 53.050 -0.475 0.000 0.888 1175 N CB 0.795 39.107 38.487 -0.291 0.000 1.128 1175 N HN 0.387 nan 8.380 nan 0.000 0.512 1176 P HA 0.083 nan 4.420 nan 0.000 0.276 1176 P C -0.035 177.171 177.300 -0.157 0.000 1.230 1176 P CA -0.192 62.832 63.100 -0.125 0.000 0.776 1176 P CB 0.913 32.735 31.700 0.203 0.000 0.888 1177 T N -1.293 113.158 114.554 -0.172 0.000 2.828 1177 T HA 0.121 4.496 4.350 0.041 0.000 0.290 1177 T C 1.489 176.081 174.700 -0.180 0.000 1.019 1177 T CA -0.680 61.320 62.100 -0.166 0.000 1.031 1177 T CB 0.064 68.840 68.868 -0.152 0.000 1.001 1177 T HN 0.064 nan 8.240 nan 0.000 0.531 1178 V N 1.303 121.110 119.914 -0.177 0.000 2.380 1178 V HA -0.195 3.950 4.120 0.041 0.000 0.251 1178 V C 2.828 178.654 176.094 -0.446 0.000 1.063 1178 V CA 2.351 64.511 62.300 -0.234 0.000 1.055 1178 V CB -1.022 30.719 31.823 -0.136 0.000 0.657 1178 V HN 1.019 nan 8.190 nan 0.000 0.455 1179 K N -0.127 119.987 120.400 -0.476 0.000 2.057 1179 K HA -0.228 4.117 4.320 0.041 0.000 0.207 1179 K C 1.885 178.364 176.600 -0.203 0.000 1.049 1179 K CA 1.916 57.915 56.287 -0.479 0.000 0.931 1179 K CB -0.242 32.055 32.500 -0.339 0.000 0.714 1179 K HN 0.445 nan 8.250 nan 0.000 0.440 1180 D N 0.888 121.137 120.400 -0.252 0.000 2.123 1180 D HA -0.166 4.499 4.640 0.041 0.000 0.196 1180 D C 2.011 177.896 176.300 -0.692 0.000 0.992 1180 D CA 1.076 54.821 54.000 -0.424 0.000 0.833 1180 D CB -0.137 40.406 40.800 -0.430 0.000 0.954 1180 D HN 0.237 nan 8.370 nan 0.000 0.455 1181 L N 0.466 121.451 121.223 -0.396 0.000 2.027 1181 L HA -0.115 4.250 4.340 0.041 0.000 0.206 1181 L C 2.575 179.386 176.870 -0.097 0.000 1.074 1181 L CA 0.691 55.419 54.840 -0.187 0.000 0.745 1181 L CB -0.316 41.712 42.059 -0.051 0.000 0.898 1181 L HN 0.009 nan 8.230 nan 0.000 0.433 1182 I N -0.104 120.393 120.570 -0.122 0.000 2.208 1182 I HA -0.260 3.934 4.170 0.041 0.000 0.245 1182 I C 2.656 178.754 176.117 -0.032 0.000 1.097 1182 I CA 1.501 62.781 61.300 -0.033 0.000 1.363 1182 I CB -1.086 36.883 38.000 -0.051 0.000 1.051 1182 I HN 0.329 nan 8.210 nan 0.000 0.413 1183 G N 1.092 109.835 108.800 -0.095 0.000 2.476 1183 G HA2 -0.266 3.719 3.960 0.041 0.000 0.218 1183 G HA3 -0.266 3.719 3.960 0.041 0.000 0.218 1183 G C 1.428 176.240 174.900 -0.146 0.000 1.164 1183 G CA 0.721 45.585 45.100 -0.393 0.000 0.768 1183 G HN 0.206 nan 8.290 nan 0.000 0.560 1184 F N 1.680 121.612 119.950 -0.030 0.000 2.186 1184 F HA 0.091 4.643 4.527 0.041 0.000 0.299 1184 F C 2.853 178.675 175.800 0.037 0.000 1.090 1184 F CA 0.269 58.271 58.000 0.003 0.000 1.307 1184 F CB -1.077 37.950 39.000 0.044 0.000 1.019 1184 F HN 0.183 nan 8.300 nan 0.000 0.489 1185 G N -0.010 108.933 108.800 0.239 0.000 2.418 1185 G HA2 -0.227 3.758 3.960 0.041 0.000 0.217 1185 G HA3 -0.227 3.758 3.960 0.041 0.000 0.217 1185 G C 1.738 176.824 174.900 0.309 0.000 1.158 1185 G CA 0.826 46.078 45.100 0.253 0.000 0.771 1185 G HN 0.311 nan 8.290 nan 0.000 0.545 1186 L N 0.524 121.819 121.223 0.119 0.000 2.017 1186 L HA -0.039 4.326 4.340 0.041 0.000 0.208 1186 L C 2.914 179.797 176.870 0.022 0.000 1.073 1186 L CA 1.956 56.812 54.840 0.028 0.000 0.745 1186 L CB -0.854 41.084 42.059 -0.202 0.000 0.894 1186 L HN 0.322 nan 8.230 nan 0.000 0.432 1187 Q N -1.111 118.703 119.800 0.023 0.000 2.077 1187 Q HA -0.218 4.147 4.340 0.041 0.000 0.206 1187 Q C 2.178 178.207 176.000 0.048 0.000 0.989 1187 Q CA 2.106 57.934 55.803 0.040 0.000 0.853 1187 Q CB -0.444 28.341 28.738 0.078 0.000 0.907 1187 Q HN 0.471 nan 8.270 nan 0.000 0.418 1188 V N 1.034 121.016 119.914 0.113 0.000 2.332 1188 V HA -0.300 3.845 4.120 0.041 0.000 0.248 1188 V C 2.320 178.377 176.094 -0.062 0.000 1.055 1188 V CA 1.831 64.192 62.300 0.102 0.000 1.038 1188 V CB -1.031 30.971 31.823 0.298 0.000 0.651 1188 V HN 0.415 nan 8.190 nan 0.000 0.450 1189 A N -0.358 122.419 122.820 -0.073 0.000 1.940 1189 A HA -0.266 4.079 4.320 0.041 0.000 0.219 1189 A C 2.292 179.721 177.584 -0.260 0.000 1.176 1189 A CA 2.103 53.923 52.037 -0.363 0.000 0.631 1189 A CB -0.426 18.438 19.000 -0.225 0.000 0.814 1189 A HN 0.571 nan 8.150 nan 0.000 0.446 1190 K N -0.944 119.377 120.400 -0.132 0.000 2.097 1190 K HA -0.046 4.298 4.320 0.041 0.000 0.205 1190 K C 2.156 178.589 176.600 -0.278 0.000 1.050 1190 K CA 0.937 57.166 56.287 -0.096 0.000 0.938 1190 K CB -0.397 32.133 32.500 0.050 0.000 0.718 1190 K HN 0.459 nan 8.250 nan 0.000 0.442 1191 G N 1.154 109.799 108.800 -0.258 0.000 2.418 1191 G HA2 -0.225 3.760 3.960 0.041 0.000 0.217 1191 G HA3 -0.225 3.760 3.960 0.041 0.000 0.217 1191 G C 1.450 176.105 174.900 -0.407 0.000 1.158 1191 G CA 0.598 45.478 45.100 -0.366 0.000 0.771 1191 G HN 0.056 nan 8.290 nan 0.000 0.545 1192 M N 0.553 119.835 119.600 -0.530 0.000 2.175 1192 M HA 0.079 4.584 4.480 0.041 0.000 0.264 1192 M C 2.270 178.132 176.300 -0.730 0.000 1.063 1192 M CA 1.001 55.777 55.300 -0.874 0.000 1.119 1192 M CB -0.882 30.612 32.600 -1.844 0.000 1.377 1192 M HN 0.327 nan 8.290 nan 0.000 0.415 1193 K N -0.459 119.661 120.400 -0.467 0.000 2.063 1193 K HA -0.243 4.102 4.320 0.041 0.000 0.208 1193 K C 2.165 178.688 176.600 -0.128 0.000 1.048 1193 K CA 1.564 57.767 56.287 -0.141 0.000 0.928 1193 K CB -0.366 32.105 32.500 -0.049 0.000 0.713 1193 K HN 0.259 nan 8.250 nan 0.000 0.442 1194 Y N 1.497 121.577 120.300 -0.367 0.000 2.114 1194 Y HA -0.204 4.370 4.550 0.039 0.000 0.284 1194 Y C 1.853 177.600 175.900 -0.255 0.000 1.143 1194 Y CA 1.721 59.617 58.100 -0.340 0.000 1.135 1194 Y CB -0.271 37.808 38.460 -0.636 0.000 0.980 1194 Y HN 0.001 nan 8.280 nan 0.000 0.499 1195 L N -0.060 121.006 121.223 -0.262 0.000 2.042 1195 L HA -0.264 4.101 4.340 0.041 0.000 0.210 1195 L C 2.793 179.579 176.870 -0.140 0.000 1.076 1195 L CA 1.300 55.980 54.840 -0.268 0.000 0.749 1195 L CB -1.019 40.965 42.059 -0.125 0.000 0.893 1195 L HN 0.382 nan 8.230 nan 0.000 0.432 1196 A N -0.019 122.738 122.820 -0.104 0.000 1.930 1196 A HA -0.215 4.130 4.320 0.041 0.000 0.217 1196 A C 2.537 180.102 177.584 -0.032 0.000 1.175 1196 A CA 1.785 53.828 52.037 0.010 0.000 0.627 1196 A CB -0.731 18.364 19.000 0.158 0.000 0.815 1196 A HN 0.518 nan 8.150 nan 0.000 0.443 1197 S N -0.123 115.516 115.700 -0.102 0.000 2.400 1197 S HA -0.169 4.325 4.470 0.041 0.000 0.232 1197 S C 1.459 175.975 174.600 -0.141 0.000 1.025 1197 S CA 1.550 59.680 58.200 -0.116 0.000 0.993 1197 S CB -0.265 62.855 63.200 -0.133 0.000 0.808 1197 S HN 0.435 nan 8.310 nan 0.000 0.478 1198 K N 1.048 121.322 120.400 -0.209 0.000 2.444 1198 K HA 0.239 4.584 4.320 0.041 0.000 0.193 1198 K C 0.284 176.887 176.600 0.005 0.000 1.024 1198 K CA 0.147 56.358 56.287 -0.126 0.000 1.077 1198 K CB -0.208 32.179 32.500 -0.188 0.000 0.833 1198 K HN 0.560 nan 8.250 nan 0.000 0.517 1199 K N 0.071 120.480 120.400 0.015 0.000 3.209 1199 K HA -0.211 4.133 4.320 0.041 0.000 0.289 1199 K C -0.248 176.413 176.600 0.100 0.000 1.191 1199 K CA 0.375 56.693 56.287 0.051 0.000 0.851 1199 K CB -1.863 30.659 32.500 0.037 0.000 1.242 1199 K HN 0.151 nan 8.250 nan 0.000 0.480 1200 F N 1.054 120.991 119.950 -0.022 0.000 2.410 1200 F HA 0.335 4.886 4.527 0.039 0.000 0.348 1200 F C 0.244 176.059 175.800 0.024 0.000 1.106 1200 F CA -0.751 57.256 58.000 0.012 0.000 1.163 1200 F CB 0.892 39.901 39.000 0.014 0.000 1.129 1200 F HN -0.203 nan 8.300 nan 0.000 0.516 1201 V N 7.464 126.974 119.914 -0.673 0.000 2.370 1201 V HA 0.080 4.225 4.120 0.041 0.000 0.279 1201 V C 1.077 176.672 176.094 -0.833 0.000 1.029 1201 V CA -0.399 61.614 62.300 -0.479 0.000 0.870 1201 V CB 0.854 32.562 31.823 -0.191 0.000 0.984 1201 V HN 0.882 nan 8.190 nan 0.000 0.451 1202 H N 5.401 124.223 119.070 -0.414 0.000 2.307 1202 H HA -0.016 4.566 4.556 0.045 0.000 0.303 1202 H C 1.618 176.866 175.328 -0.134 0.000 1.073 1202 H CA 2.201 58.146 56.048 -0.172 0.000 1.338 1202 H CB 0.367 30.183 29.762 0.091 0.000 1.389 1202 H HN 0.735 nan 8.280 nan 0.000 0.503 1203 R N -1.089 119.515 120.500 0.173 0.000 3.749 1203 R HA -0.170 4.195 4.340 0.041 0.000 0.476 1203 R C -0.312 176.087 176.300 0.165 0.000 0.814 1203 R CA 1.298 57.415 56.100 0.029 0.000 1.494 1203 R CB -1.481 28.558 30.300 -0.435 0.000 2.164 1203 R HN 0.327 nan 8.270 nan 0.000 0.473 1204 D N 0.352 120.993 120.400 0.401 0.000 2.940 1204 D HA 0.156 4.821 4.640 0.041 0.000 0.366 1204 D C -1.011 175.357 176.300 0.112 0.000 1.446 1204 D CA -0.417 53.749 54.000 0.277 0.000 0.780 1204 D CB 0.354 41.321 40.800 0.279 0.000 1.206 1204 D HN 0.031 nan 8.370 nan 0.000 0.454 1205 L N 1.641 122.799 121.223 -0.108 0.000 2.462 1205 L HA 0.575 4.939 4.340 0.041 0.000 0.272 1205 L C -0.436 176.399 176.870 -0.058 0.000 1.166 1205 L CA 0.377 55.056 54.840 -0.268 0.000 0.880 1205 L CB 0.336 42.292 42.059 -0.172 0.000 1.142 1205 L HN 0.202 nan 8.230 nan 0.000 0.473 1206 A N 3.899 126.654 122.820 -0.108 0.000 2.597 1206 A HA 0.669 5.013 4.320 0.041 0.000 0.292 1206 A C 0.428 178.000 177.584 -0.020 0.000 1.057 1206 A CA -0.167 51.762 52.037 -0.180 0.000 0.674 1206 A CB 0.330 18.816 19.000 -0.857 0.000 1.278 1206 A HN 1.041 nan 8.150 nan 0.000 0.416 1207 A N 0.712 123.584 122.820 0.088 0.000 1.978 1207 A HA -0.141 4.204 4.320 0.041 0.000 0.220 1207 A C 1.898 179.512 177.584 0.050 0.000 1.170 1207 A CA 2.009 54.100 52.037 0.089 0.000 0.636 1207 A CB -0.591 18.493 19.000 0.139 0.000 0.810 1207 A HN 1.122 nan 8.150 nan 0.000 0.448 1208 R N -1.159 119.336 120.500 -0.009 0.000 2.237 1208 R HA 0.024 4.389 4.340 0.041 0.000 0.219 1208 R C 0.614 177.004 176.300 0.150 0.000 1.080 1208 R CA 1.464 57.572 56.100 0.013 0.000 0.995 1208 R CB -0.324 29.921 30.300 -0.092 0.000 0.875 1208 R HN 0.297 nan 8.270 nan 0.000 0.462 1209 N N -0.188 118.593 118.700 0.134 0.000 2.205 1209 N HA 0.121 4.886 4.740 0.041 0.000 0.201 1209 N C -0.941 174.646 175.510 0.128 0.000 1.128 1209 N CA -0.113 53.071 53.050 0.222 0.000 0.867 1209 N CB 0.663 39.272 38.487 0.203 0.000 0.996 1209 N HN 0.136 nan 8.380 nan 0.000 0.503 1210 C N 1.673 121.022 119.300 0.082 0.000 2.355 1210 C HA 0.555 5.040 4.460 0.041 0.000 0.332 1210 C C 0.276 175.259 174.990 -0.011 0.000 1.255 1210 C CA -0.821 58.208 59.018 0.019 0.000 1.792 1210 C CB 0.536 28.279 27.740 0.006 0.000 2.300 1210 C HN 0.183 nan 8.230 nan 0.000 0.515 1211 M N 2.762 122.320 119.600 -0.070 0.000 2.706 1211 M HA 0.682 5.186 4.480 0.041 0.000 0.304 1211 M C -0.749 175.447 176.300 -0.173 0.000 1.217 1211 M CA -0.960 54.274 55.300 -0.109 0.000 0.922 1211 M CB 1.291 33.798 32.600 -0.154 0.000 1.637 1211 M HN 0.470 nan 8.290 nan 0.000 0.492 1212 L N 2.104 123.201 121.223 -0.211 0.000 2.476 1212 L HA 0.429 4.793 4.340 0.041 0.000 0.269 1212 L C -0.817 175.900 176.870 -0.256 0.000 0.965 1212 L CA -0.353 54.319 54.840 -0.280 0.000 0.845 1212 L CB 1.264 43.050 42.059 -0.455 0.000 1.259 1212 L HN 0.774 nan 8.230 nan 0.000 0.403 1213 D N 2.442 122.697 120.400 -0.241 0.000 2.511 1213 D HA 0.119 4.784 4.640 0.041 0.000 0.276 1213 D C 0.790 176.910 176.300 -0.301 0.000 1.220 1213 D CA 0.229 54.079 54.000 -0.250 0.000 1.077 1213 D CB 0.445 41.133 40.800 -0.187 0.000 1.126 1213 D HN 0.696 nan 8.370 nan 0.000 0.583 1214 E N -0.247 119.782 120.200 -0.285 0.000 2.204 1214 E HA -0.213 4.161 4.350 0.041 0.000 0.195 1214 E C 0.951 177.328 176.600 -0.372 0.000 0.990 1214 E CA 0.846 57.053 56.400 -0.321 0.000 0.821 1214 E CB -0.287 29.313 29.700 -0.168 0.000 0.750 1214 E HN 0.379 nan 8.360 nan 0.000 0.477 1215 K N 0.127 120.383 120.400 -0.241 0.000 2.476 1215 K HA 0.082 4.427 4.320 0.041 0.000 0.196 1215 K C -0.666 175.947 176.600 0.022 0.000 1.025 1215 K CA -0.123 56.107 56.287 -0.096 0.000 1.138 1215 K CB -0.236 32.255 32.500 -0.014 0.000 0.860 1215 K HN 0.078 nan 8.250 nan 0.000 0.515 1216 F N 0.204 120.155 119.950 0.001 0.000 3.090 1216 F HA -0.264 4.288 4.527 0.041 0.000 0.282 1216 F C -0.092 175.699 175.800 -0.016 0.000 0.923 1216 F CA 0.435 58.398 58.000 -0.061 0.000 0.977 1216 F CB -2.735 36.276 39.000 0.019 0.000 0.954 1216 F HN -0.089 nan 8.300 nan 0.000 0.695 1217 T N 0.812 115.372 114.554 0.010 0.000 2.780 1217 T HA 0.541 4.915 4.350 0.041 0.000 0.294 1217 T C 0.484 175.137 174.700 -0.078 0.000 0.949 1217 T CA -0.613 61.483 62.100 -0.005 0.000 1.074 1217 T CB 1.534 70.381 68.868 -0.034 0.000 0.910 1217 T HN 0.056 nan 8.240 nan 0.000 0.501 1218 V N 5.186 125.067 119.914 -0.055 0.000 2.530 1218 V HA 0.274 4.418 4.120 0.041 0.000 0.282 1218 V C 0.374 176.427 176.094 -0.069 0.000 1.048 1218 V CA -0.396 61.843 62.300 -0.101 0.000 0.997 1218 V CB 0.527 32.311 31.823 -0.065 0.000 0.987 1218 V HN 0.675 nan 8.190 nan 0.000 0.477 1219 K N 4.025 124.373 120.400 -0.087 0.000 2.483 1219 K HA 0.442 4.786 4.320 0.041 0.000 0.256 1219 K C -0.852 175.717 176.600 -0.052 0.000 0.961 1219 K CA -0.682 55.563 56.287 -0.071 0.000 0.873 1219 K CB 2.000 34.442 32.500 -0.096 0.000 1.107 1219 K HN 0.420 nan 8.250 nan 0.000 0.432 1220 V N 2.521 122.416 119.914 -0.031 0.000 2.585 1220 V HA 0.273 4.418 4.120 0.041 0.000 0.296 1220 V C 0.552 176.672 176.094 0.042 0.000 1.035 1220 V CA 0.337 62.641 62.300 0.006 0.000 1.084 1220 V CB 0.681 32.495 31.823 -0.014 0.000 0.953 1220 V HN 0.953 nan 8.190 nan 0.000 0.483 1221 A N 4.281 127.164 122.820 0.104 0.000 2.534 1221 A HA 0.812 5.157 4.320 0.041 0.000 0.300 1221 A C -1.358 176.329 177.584 0.172 0.000 1.223 1221 A CA -0.501 51.573 52.037 0.062 0.000 0.666 1221 A CB 1.908 20.841 19.000 -0.112 0.000 1.316 1221 A HN 0.618 nan 8.150 nan 0.000 0.468 1222 D N -1.142 119.272 120.400 0.023 0.000 2.763 1222 D HA 0.449 5.113 4.640 0.041 0.000 0.235 1222 D C -0.347 175.960 176.300 0.011 0.000 1.334 1222 D CA -0.428 53.621 54.000 0.081 0.000 0.950 1222 D CB 0.854 41.655 40.800 0.002 0.000 1.433 1222 D HN 0.217 nan 8.370 nan 0.000 0.580 1223 F N 2.523 122.488 119.950 0.024 0.000 2.250 1223 F HA 0.009 4.560 4.527 0.040 0.000 0.301 1223 F C 2.216 178.008 175.800 -0.013 0.000 1.077 1223 F CA 1.740 59.742 58.000 0.003 0.000 1.348 1223 F CB -0.198 38.810 39.000 0.014 0.000 1.040 1223 F HN 0.688 nan 8.300 nan 0.000 0.509 1224 G N 0.673 109.546 108.800 0.122 0.000 2.622 1224 G HA2 -0.379 3.606 3.960 0.041 0.000 0.307 1224 G HA3 -0.379 3.606 3.960 0.041 0.000 0.307 1224 G C 0.998 175.926 174.900 0.047 0.000 1.226 1224 G CA 0.424 45.542 45.100 0.030 0.000 0.997 1224 G HN 0.261 nan 8.290 nan 0.000 0.551 1225 L N 1.268 122.531 121.223 0.067 0.000 2.353 1225 L HA 0.163 4.527 4.340 0.041 0.000 0.220 1225 L C 3.028 180.029 176.870 0.220 0.000 1.133 1225 L CA 1.395 56.309 54.840 0.123 0.000 0.798 1225 L CB -0.451 41.722 42.059 0.190 0.000 0.922 1225 L HN 0.699 nan 8.230 nan 0.000 0.445 1226 A N -0.084 122.873 122.820 0.228 0.000 2.327 1226 A HA 0.048 4.393 4.320 0.041 0.000 0.228 1226 A C 0.942 178.641 177.584 0.193 0.000 1.275 1226 A CA -0.341 51.847 52.037 0.250 0.000 0.875 1226 A CB -0.393 18.794 19.000 0.310 0.000 0.925 1226 A HN 0.194 nan 8.150 nan 0.000 0.493 1227 R N 2.193 122.768 120.500 0.126 0.000 2.458 1227 R HA 0.123 4.487 4.340 0.041 0.000 0.303 1227 R C -0.182 176.106 176.300 -0.020 0.000 1.013 1227 R CA -0.015 56.075 56.100 -0.016 0.000 1.026 1227 R CB -0.136 30.135 30.300 -0.049 0.000 0.948 1227 R HN 0.554 nan 8.270 nan 0.000 0.417 1232 K N 0.599 121.118 120.400 0.197 0.000 2.379 1232 K HA 0.177 4.522 4.320 0.041 0.000 0.194 1232 K C 0.957 177.684 176.600 0.211 0.000 1.031 1232 K CA 0.458 56.892 56.287 0.246 0.000 1.037 1232 K CB 0.246 32.813 32.500 0.112 0.000 0.824 1232 K HN -0.163 nan 8.250 nan 0.000 0.516 1233 E N 0.605 120.816 120.200 0.019 0.000 2.265 1233 E HA -0.154 4.221 4.350 0.041 0.000 0.196 1233 E C 0.553 177.053 176.600 -0.167 0.000 0.996 1233 E CA 1.077 57.398 56.400 -0.131 0.000 0.832 1233 E CB -0.334 29.176 29.700 -0.317 0.000 0.756 1233 E HN 0.453 nan 8.360 nan 0.000 0.491 1234 Y N -1.228 119.123 120.300 0.086 0.000 2.529 1234 Y HA 0.062 4.638 4.550 0.044 0.000 0.290 1234 Y C -0.140 175.588 175.900 -0.287 0.000 1.177 1234 Y CA 0.154 58.219 58.100 -0.058 0.000 1.305 1234 Y CB -0.133 38.230 38.460 -0.160 0.000 1.047 1234 Y HN -0.031 nan 8.280 nan 0.000 0.522 1235 Y N -1.181 119.195 120.300 0.126 0.000 2.393 1235 Y HA 0.542 5.117 4.550 0.043 0.000 0.341 1235 Y C 0.390 176.298 175.900 0.014 0.000 0.988 1235 Y CA -1.031 57.110 58.100 0.068 0.000 1.078 1235 Y CB 1.979 40.472 38.460 0.054 0.000 1.203 1235 Y HN -0.264 nan 8.280 nan 0.000 0.453 1244 K N 1.857 122.290 120.400 0.055 0.000 2.285 1244 K HA 0.539 4.883 4.320 0.041 0.000 0.286 1244 K C -1.081 175.648 176.600 0.216 0.000 1.072 1244 K CA 0.123 56.472 56.287 0.104 0.000 0.913 1244 K CB 0.481 32.985 32.500 0.007 0.000 1.067 1244 K HN 0.568 nan 8.250 nan 0.000 0.479 1245 L N 5.649 127.015 121.223 0.238 0.000 2.349 1245 L HA 0.330 4.694 4.340 0.041 0.000 0.278 1245 L C -2.069 174.879 176.870 0.130 0.000 0.996 1245 L CA -2.036 52.931 54.840 0.212 0.000 0.825 1245 L CB 2.219 44.346 42.059 0.114 0.000 1.243 1245 L HN 0.300 nan 8.230 nan 0.000 0.412 1246 P HA 0.018 nan 4.420 nan 0.000 0.237 1246 P C 1.104 178.482 177.300 0.130 0.000 1.788 1246 P CA -0.243 62.752 63.100 -0.174 0.000 1.061 1246 P CB 0.323 31.853 31.700 -0.283 0.000 1.967 1247 V N 1.001 120.949 119.914 0.057 0.000 2.392 1247 V HA -0.252 3.893 4.120 0.041 0.000 0.249 1247 V C 1.812 177.910 176.094 0.008 0.000 1.059 1247 V CA 1.490 63.784 62.300 -0.011 0.000 1.051 1247 V CB -1.446 30.288 31.823 -0.148 0.000 0.658 1247 V HN 0.177 nan 8.190 nan 0.000 0.455 1248 K N -1.095 119.370 120.400 0.109 0.000 2.525 1248 K HA 0.030 4.375 4.320 0.041 0.000 0.192 1248 K C 1.570 178.124 176.600 -0.076 0.000 1.029 1248 K CA 0.986 57.246 56.287 -0.044 0.000 1.029 1248 K CB -0.108 32.341 32.500 -0.085 0.000 0.814 1248 K HN 0.659 nan 8.250 nan 0.000 0.503 1249 W N 0.287 121.631 121.300 0.075 0.000 3.127 1249 W HA 0.267 4.951 4.660 0.040 0.000 0.344 1249 W C 0.160 176.779 176.519 0.166 0.000 1.151 1249 W CA -0.500 56.952 57.345 0.177 0.000 1.765 1249 W CB 0.295 29.833 29.460 0.130 0.000 1.085 1249 W HN 0.001 nan 8.180 nan 0.000 0.596 1250 M N 0.576 120.268 119.600 0.154 0.000 2.249 1250 M HA 0.363 4.868 4.480 0.041 0.000 0.351 1250 M C 0.648 176.495 176.300 -0.756 0.000 1.180 1250 M CA -0.144 55.083 55.300 -0.122 0.000 1.127 1250 M CB 1.261 33.804 32.600 -0.095 0.000 1.546 1250 M HN -0.241 nan 8.290 nan 0.000 0.461 1251 A N 2.270 124.577 122.820 -0.855 0.000 2.386 1251 A HA 0.160 4.505 4.320 0.041 0.000 0.248 1251 A C 0.845 177.799 177.584 -1.049 0.000 1.082 1251 A CA -0.530 50.655 52.037 -1.421 0.000 0.789 1251 A CB 0.267 18.958 19.000 -0.515 0.000 1.025 1251 A HN 0.951 nan 8.150 nan 0.000 0.490 1252 L N 1.058 121.579 121.223 -1.170 0.000 1.997 1252 L HA -0.220 4.144 4.340 0.041 0.000 0.216 1252 L C 2.592 179.253 176.870 -0.348 0.000 1.074 1252 L CA 2.917 57.422 54.840 -0.558 0.000 0.763 1252 L CB -0.733 41.146 42.059 -0.300 0.000 0.890 1252 L HN 0.904 nan 8.230 nan 0.000 0.434 1253 E N -1.715 118.313 120.200 -0.286 0.000 2.347 1253 E HA -0.106 4.269 4.350 0.041 0.000 0.196 1253 E C 1.799 178.231 176.600 -0.280 0.000 1.008 1253 E CA 1.201 57.476 56.400 -0.208 0.000 0.852 1253 E CB -0.431 29.192 29.700 -0.129 0.000 0.783 1253 E HN 0.546 nan 8.360 nan 0.000 0.505 1254 S N 1.147 116.602 115.700 -0.407 0.000 2.395 1254 S HA 0.077 4.572 4.470 0.041 0.000 0.225 1254 S C 2.115 176.455 174.600 -0.432 0.000 1.027 1254 S CA 0.533 58.376 58.200 -0.595 0.000 0.965 1254 S CB -0.208 62.460 63.200 -0.886 0.000 0.812 1254 S HN 0.186 nan 8.310 nan 0.000 0.482 1255 L N 1.271 122.286 121.223 -0.347 0.000 2.131 1255 L HA -0.142 4.223 4.340 0.041 0.000 0.210 1255 L C 2.603 179.376 176.870 -0.161 0.000 1.092 1255 L CA 1.223 55.922 54.840 -0.236 0.000 0.759 1255 L CB -0.405 41.507 42.059 -0.245 0.000 0.903 1255 L HN 0.354 nan 8.230 nan 0.000 0.435 1256 Q N -1.446 118.256 119.800 -0.164 0.000 2.302 1256 Q HA -0.031 4.334 4.340 0.041 0.000 0.202 1256 Q C 1.502 177.450 176.000 -0.088 0.000 0.936 1256 Q CA 1.305 57.045 55.803 -0.104 0.000 0.886 1256 Q CB 0.440 29.120 28.738 -0.096 0.000 0.986 1256 Q HN 0.396 nan 8.270 nan 0.000 0.487 1257 T N -0.531 113.951 114.554 -0.121 0.000 3.003 1257 T HA 0.066 4.441 4.350 0.041 0.000 0.261 1257 T C 0.049 174.693 174.700 -0.094 0.000 1.003 1257 T CA -0.240 61.803 62.100 -0.094 0.000 0.917 1257 T CB 0.486 69.295 68.868 -0.098 0.000 1.084 1257 T HN 0.179 nan 8.240 nan 0.000 0.522 1258 Q N 0.435 120.146 119.800 -0.148 0.000 2.450 1258 Q HA -0.195 4.170 4.340 0.041 0.000 0.255 1258 Q C -0.358 175.575 176.000 -0.112 0.000 1.003 1258 Q CA 0.954 56.691 55.803 -0.110 0.000 1.097 1258 Q CB -0.909 27.859 28.738 0.049 0.000 1.544 1258 Q HN 0.489 nan 8.270 nan 0.000 0.531 1259 K N -0.173 120.075 120.400 -0.253 0.000 2.123 1259 K HA 0.625 4.969 4.320 0.041 0.000 0.259 1259 K C -0.603 175.749 176.600 -0.414 0.000 0.960 1259 K CA -0.337 55.858 56.287 -0.153 0.000 0.872 1259 K CB 0.918 33.396 32.500 -0.038 0.000 1.079 1259 K HN -0.086 nan 8.250 nan 0.000 0.440 1260 F N 0.206 120.148 119.950 -0.012 0.000 2.551 1260 F HA 0.403 4.954 4.527 0.039 0.000 0.316 1260 F C 0.505 176.304 175.800 -0.002 0.000 1.089 1260 F CA -0.598 57.400 58.000 -0.004 0.000 0.915 1260 F CB 2.346 41.342 39.000 -0.006 0.000 1.186 1260 F HN 0.542 nan 8.300 nan 0.000 0.456 1261 T N -2.940 111.724 114.554 0.184 0.000 2.787 1261 T HA 0.270 4.645 4.350 0.041 0.000 0.297 1261 T C 0.495 175.282 174.700 0.145 0.000 1.221 1261 T CA -0.593 61.579 62.100 0.121 0.000 1.006 1261 T CB 1.365 70.278 68.868 0.075 0.000 1.328 1261 T HN 0.424 nan 8.240 nan 0.000 0.509 1262 T N 1.022 115.651 114.554 0.124 0.000 2.699 1262 T HA -0.096 4.279 4.350 0.041 0.000 0.268 1262 T C 1.802 176.605 174.700 0.173 0.000 1.036 1262 T CA 1.283 63.491 62.100 0.180 0.000 1.147 1262 T CB -0.346 68.617 68.868 0.159 0.000 0.862 1262 T HN 0.482 nan 8.240 nan 0.000 0.446 1263 K N 1.520 121.981 120.400 0.101 0.000 2.209 1263 K HA -0.003 4.341 4.320 0.041 0.000 0.204 1263 K C 2.686 179.388 176.600 0.171 0.000 1.048 1263 K CA 1.288 57.623 56.287 0.080 0.000 0.940 1263 K CB -0.654 31.879 32.500 0.056 0.000 0.729 1263 K HN 0.578 nan 8.250 nan 0.000 0.451 1264 S N 0.819 116.629 115.700 0.183 0.000 2.428 1264 S HA -0.087 4.408 4.470 0.041 0.000 0.230 1264 S C 1.425 176.237 174.600 0.353 0.000 1.014 1264 S CA 0.826 59.165 58.200 0.231 0.000 0.957 1264 S CB -0.056 63.207 63.200 0.104 0.000 0.784 1264 S HN 0.106 nan 8.310 nan 0.000 0.499 1265 D N 1.743 122.358 120.400 0.357 0.000 2.178 1265 D HA -0.021 4.644 4.640 0.041 0.000 0.201 1265 D C 2.049 178.694 176.300 0.576 0.000 0.980 1265 D CA 0.816 55.088 54.000 0.453 0.000 0.842 1265 D CB -0.457 40.616 40.800 0.456 0.000 0.948 1265 D HN 0.328 nan 8.370 nan 0.000 0.472 1266 V N 0.770 120.900 119.914 0.360 0.000 2.343 1266 V HA -0.202 3.943 4.120 0.041 0.000 0.247 1266 V C 2.173 178.482 176.094 0.358 0.000 1.051 1266 V CA 1.253 63.624 62.300 0.119 0.000 1.036 1266 V CB -0.435 31.232 31.823 -0.260 0.000 0.654 1266 V HN 0.382 nan 8.190 nan 0.000 0.451 1267 W N 1.280 122.727 121.300 0.244 0.000 2.333 1267 W HA -0.214 4.483 4.660 0.062 0.000 0.316 1267 W C 2.605 179.400 176.519 0.461 0.000 1.215 1267 W CA 2.217 59.784 57.345 0.371 0.000 1.278 1267 W CB -0.751 28.895 29.460 0.310 0.000 1.154 1267 W HN 0.338 nan 8.180 nan 0.000 0.486 1268 S N 0.937 117.127 115.700 0.816 0.000 2.365 1268 S HA -0.285 4.210 4.470 0.041 0.000 0.225 1268 S C 1.608 176.573 174.600 0.609 0.000 1.039 1268 S CA 1.856 60.483 58.200 0.710 0.000 1.033 1268 S CB -1.306 62.230 63.200 0.560 0.000 0.887 1268 S HN 0.326 nan 8.310 nan 0.000 0.447 1269 F N 2.575 122.782 119.950 0.428 0.000 2.091 1269 F HA -0.129 4.406 4.527 0.013 0.000 0.299 1269 F C 2.321 178.281 175.800 0.268 0.000 1.103 1269 F CA 1.432 59.640 58.000 0.347 0.000 1.228 1269 F CB -1.092 38.166 39.000 0.430 0.000 0.984 1269 F HN 0.217 nan 8.300 nan 0.000 0.477 1270 G N -0.253 108.594 108.800 0.078 0.000 2.418 1270 G HA2 -0.211 3.774 3.960 0.041 0.000 0.217 1270 G HA3 -0.211 3.774 3.960 0.041 0.000 0.217 1270 G C 1.748 176.789 174.900 0.235 0.000 1.158 1270 G CA 1.221 46.199 45.100 -0.204 0.000 0.771 1270 G HN 0.365 nan 8.290 nan 0.000 0.545 1271 V N 0.854 121.087 119.914 0.532 0.000 2.343 1271 V HA -0.132 4.013 4.120 0.041 0.000 0.247 1271 V C 2.678 178.943 176.094 0.286 0.000 1.051 1271 V CA 1.589 64.084 62.300 0.325 0.000 1.036 1271 V CB -0.510 31.286 31.823 -0.046 0.000 0.654 1271 V HN 0.400 nan 8.190 nan 0.000 0.451 1272 L N -0.592 120.805 121.223 0.291 0.000 2.012 1272 L HA -0.215 4.149 4.340 0.041 0.000 0.210 1272 L C 2.376 179.294 176.870 0.079 0.000 1.073 1272 L CA 1.754 56.735 54.840 0.235 0.000 0.748 1272 L CB -0.213 41.969 42.059 0.205 0.000 0.891 1272 L HN 0.249 nan 8.230 nan 0.000 0.431 1273 L N -1.626 119.512 121.223 -0.141 0.000 2.042 1273 L HA -0.285 4.079 4.340 0.041 0.000 0.210 1273 L C 2.351 179.263 176.870 0.071 0.000 1.076 1273 L CA 1.929 56.690 54.840 -0.133 0.000 0.749 1273 L CB -0.682 41.199 42.059 -0.296 0.000 0.893 1273 L HN 0.519 nan 8.230 nan 0.000 0.432 1274 W N 1.388 122.696 121.300 0.012 0.000 2.358 1274 W HA -0.204 4.473 4.660 0.028 0.000 0.303 1274 W C 2.438 178.974 176.519 0.029 0.000 1.208 1274 W CA 1.809 59.191 57.345 0.062 0.000 1.274 1274 W CB -0.020 29.519 29.460 0.132 0.000 1.138 1274 W HN 0.120 nan 8.180 nan 0.000 0.515 1275 E N 0.249 120.643 120.200 0.324 0.000 2.070 1275 E HA -0.309 4.066 4.350 0.041 0.000 0.197 1275 E C 2.144 178.761 176.600 0.029 0.000 1.004 1275 E CA 1.998 58.499 56.400 0.168 0.000 0.805 1275 E CB -0.930 28.941 29.700 0.285 0.000 0.744 1275 E HN 0.368 nan 8.360 nan 0.000 0.451 1276 L N 0.223 121.483 121.223 0.062 0.000 2.012 1276 L HA -0.200 4.165 4.340 0.041 0.000 0.210 1276 L C 2.557 179.418 176.870 -0.016 0.000 1.073 1276 L CA 0.846 55.728 54.840 0.069 0.000 0.748 1276 L CB -0.328 41.793 42.059 0.104 0.000 0.891 1276 L HN 0.233 nan 8.230 nan 0.000 0.431 1277 M N -0.724 118.815 119.600 -0.101 0.000 2.394 1277 M HA -0.059 4.445 4.480 0.041 0.000 0.264 1277 M C 2.092 178.248 176.300 -0.241 0.000 1.073 1277 M CA 1.496 56.707 55.300 -0.148 0.000 1.111 1277 M CB -1.323 31.190 32.600 -0.146 0.000 1.401 1277 M HN 0.390 nan 8.290 nan 0.000 0.448 1278 T N -3.261 111.058 114.554 -0.391 0.000 3.122 1278 T HA 0.234 4.609 4.350 0.041 0.000 0.250 1278 T C 0.721 175.301 174.700 -0.201 0.000 1.067 1278 T CA -0.347 61.500 62.100 -0.422 0.000 0.966 1278 T CB -0.138 68.236 68.868 -0.823 0.000 1.002 1278 T HN 0.401 nan 8.240 nan 0.000 0.542 1279 R N 0.859 121.297 120.500 -0.103 0.000 3.322 1279 R HA -0.162 4.202 4.340 0.041 0.000 0.253 1279 R C 1.030 177.332 176.300 0.003 0.000 0.987 1279 R CA 0.480 56.571 56.100 -0.015 0.000 0.666 1279 R CB -2.232 28.064 30.300 -0.006 0.000 1.072 1279 R HN 0.933 nan 8.270 nan 0.000 0.447 1280 G N -1.947 106.857 108.800 0.007 0.000 2.130 1280 G HA2 -0.194 3.791 3.960 0.041 0.000 0.216 1280 G HA3 -0.194 3.791 3.960 0.041 0.000 0.216 1280 G C 0.233 175.180 174.900 0.078 0.000 0.999 1280 G CA 0.031 45.172 45.100 0.068 0.000 0.686 1280 G HN 0.834 nan 8.290 nan 0.000 0.515 1281 A N 0.573 123.403 122.820 0.016 0.000 2.483 1281 A HA 0.638 4.983 4.320 0.041 0.000 0.238 1281 A C -1.208 176.536 177.584 0.267 0.000 1.070 1281 A CA -0.379 51.710 52.037 0.087 0.000 0.770 1281 A CB 0.211 19.190 19.000 -0.036 0.000 1.008 1281 A HN 0.290 nan 8.150 nan 0.000 0.497 1282 P HA 0.293 nan 4.420 nan 0.000 0.281 1282 P C -2.739 174.688 177.300 0.212 0.000 1.252 1282 P CA -1.414 61.865 63.100 0.298 0.000 0.778 1282 P CB 0.404 32.311 31.700 0.345 0.000 0.895 1283 P HA 0.092 nan 4.420 nan 0.000 0.275 1283 P C -0.604 176.471 177.300 -0.375 0.000 1.227 1283 P CA -0.171 62.564 63.100 -0.608 0.000 0.781 1283 P CB 0.059 31.151 31.700 -1.014 0.000 0.906 1284 Y N 0.857 120.895 120.300 -0.437 0.000 3.027 1284 Y HA -0.167 4.408 4.550 0.043 0.000 0.195 1284 Y C -1.033 174.743 175.900 -0.206 0.000 1.381 1284 Y CA 0.003 57.878 58.100 -0.376 0.000 1.015 1284 Y CB -2.607 35.537 38.460 -0.526 0.000 1.329 1284 Y HN 0.448 nan 8.280 nan 0.000 0.462 1285 P HA -0.109 nan 4.420 nan 0.000 0.223 1285 P C 0.623 177.937 177.300 0.023 0.000 1.151 1285 P CA 1.480 64.608 63.100 0.047 0.000 0.787 1285 P CB 0.385 32.129 31.700 0.074 0.000 0.788 1286 D N -0.240 120.164 120.400 0.007 0.000 2.336 1286 D HA 0.119 4.784 4.640 0.041 0.000 0.228 1286 D C 0.126 176.407 176.300 -0.032 0.000 1.120 1286 D CA 0.121 54.122 54.000 0.002 0.000 0.839 1286 D CB 0.577 41.390 40.800 0.022 0.000 0.932 1286 D HN 0.068 nan 8.370 nan 0.000 0.509 1287 V N 1.496 121.362 119.914 -0.080 0.000 2.495 1287 V HA 0.208 4.353 4.120 0.041 0.000 0.298 1287 V C 0.223 176.258 176.094 -0.098 0.000 1.031 1287 V CA -1.076 61.133 62.300 -0.151 0.000 0.871 1287 V CB 2.089 33.672 31.823 -0.401 0.000 0.988 1287 V HN -0.009 nan 8.190 nan 0.000 0.432 1288 N N 2.802 121.466 118.700 -0.059 0.000 2.514 1288 N HA 0.188 4.953 4.740 0.041 0.000 0.277 1288 N C 1.309 176.805 175.510 -0.024 0.000 1.126 1288 N CA 0.052 53.093 53.050 -0.016 0.000 0.978 1288 N CB 1.655 40.158 38.487 0.027 0.000 1.106 1288 N HN 0.769 nan 8.380 nan 0.000 0.461 1289 T N 1.718 116.259 114.554 -0.022 0.000 2.261 1289 T HA -0.302 4.072 4.350 0.041 0.000 0.203 1289 T C 1.493 176.120 174.700 -0.121 0.000 1.596 1289 T CA 1.873 63.926 62.100 -0.079 0.000 1.039 1289 T CB -0.774 68.051 68.868 -0.072 0.000 0.818 1289 T HN 0.515 nan 8.240 nan 0.000 0.433 1290 F N 1.902 121.824 119.950 -0.048 0.000 2.546 1290 F HA -0.014 4.538 4.527 0.043 0.000 0.298 1290 F C 2.010 177.770 175.800 -0.067 0.000 1.120 1290 F CA 0.853 58.824 58.000 -0.048 0.000 1.456 1290 F CB -0.200 38.783 39.000 -0.029 0.000 1.088 1290 F HN 0.242 nan 8.300 nan 0.000 0.572 1291 D N -0.728 119.710 120.400 0.063 0.000 2.350 1291 D HA -0.025 4.640 4.640 0.041 0.000 0.213 1291 D C 2.218 178.484 176.300 -0.055 0.000 1.031 1291 D CA 0.258 54.269 54.000 0.017 0.000 0.861 1291 D CB -0.182 40.626 40.800 0.014 0.000 0.926 1291 D HN 0.231 nan 8.370 nan 0.000 0.520 1292 I N 1.431 121.904 120.570 -0.161 0.000 2.361 1292 I HA -0.241 3.954 4.170 0.041 0.000 0.251 1292 I C 1.809 177.827 176.117 -0.166 0.000 1.133 1292 I CA 1.416 62.536 61.300 -0.299 0.000 1.413 1292 I CB -0.479 37.244 38.000 -0.461 0.000 1.073 1292 I HN -0.137 nan 8.210 nan 0.000 0.424 1293 T N -0.142 114.342 114.554 -0.116 0.000 2.607 1293 T HA -0.193 4.182 4.350 0.041 0.000 0.267 1293 T C 1.983 176.666 174.700 -0.029 0.000 1.049 1293 T CA 2.173 64.224 62.100 -0.083 0.000 1.162 1293 T CB -0.656 68.173 68.868 -0.065 0.000 0.863 1293 T HN 0.223 nan 8.240 nan 0.000 0.424 1294 V N 0.135 120.050 119.914 0.002 0.000 2.453 1294 V HA -0.114 4.031 4.120 0.041 0.000 0.247 1294 V C 1.972 178.086 176.094 0.032 0.000 1.048 1294 V CA 1.291 63.599 62.300 0.012 0.000 1.049 1294 V CB -0.817 31.015 31.823 0.014 0.000 0.672 1294 V HN 0.471 nan 8.190 nan 0.000 0.457 1295 Y N 0.834 121.081 120.300 -0.089 0.000 2.069 1295 Y HA -0.316 4.257 4.550 0.038 0.000 0.278 1295 Y C 2.243 178.092 175.900 -0.085 0.000 1.175 1295 Y CA 2.076 60.118 58.100 -0.097 0.000 1.134 1295 Y CB -0.240 38.125 38.460 -0.159 0.000 0.965 1295 Y HN 0.150 nan 8.280 nan 0.000 0.498 1296 L N -0.625 120.665 121.223 0.112 0.000 2.046 1296 L HA -0.247 4.118 4.340 0.041 0.000 0.208 1296 L C 2.429 179.303 176.870 0.007 0.000 1.077 1296 L CA 1.150 56.030 54.840 0.066 0.000 0.747 1296 L CB -0.604 41.513 42.059 0.097 0.000 0.896 1296 L HN 0.298 nan 8.230 nan 0.000 0.432 1297 L N -0.646 120.570 121.223 -0.011 0.000 2.201 1297 L HA -0.203 4.162 4.340 0.041 0.000 0.212 1297 L C 2.487 179.331 176.870 -0.044 0.000 1.105 1297 L CA 0.983 55.810 54.840 -0.021 0.000 0.775 1297 L CB -0.358 41.688 42.059 -0.021 0.000 0.913 1297 L HN 0.366 nan 8.230 nan 0.000 0.440 1298 Q N -0.120 119.634 119.800 -0.076 0.000 2.437 1298 Q HA -0.014 4.351 4.340 0.041 0.000 0.210 1298 Q C 1.203 177.136 176.000 -0.113 0.000 0.972 1298 Q CA 0.708 56.450 55.803 -0.101 0.000 0.903 1298 Q CB 0.109 28.762 28.738 -0.141 0.000 0.967 1298 Q HN 0.593 nan 8.270 nan 0.000 0.486 1299 G N 1.120 109.856 108.800 -0.108 0.000 2.167 1299 G HA2 -0.217 3.768 3.960 0.041 0.000 0.194 1299 G HA3 -0.217 3.768 3.960 0.041 0.000 0.194 1299 G C -0.449 174.381 174.900 -0.117 0.000 1.027 1299 G CA -0.516 44.533 45.100 -0.084 0.000 0.717 1299 G HN 0.147 nan 8.290 nan 0.000 0.501 1300 R N -0.260 120.121 120.500 -0.200 0.000 2.604 1300 R HA 0.858 5.223 4.340 0.041 0.000 0.287 1300 R C 0.064 176.316 176.300 -0.080 0.000 0.970 1300 R CA -0.842 55.089 56.100 -0.280 0.000 0.946 1300 R CB 1.305 31.082 30.300 -0.871 0.000 1.127 1300 R HN 0.131 nan 8.270 nan 0.000 0.473 1301 R N 1.372 121.884 120.500 0.021 0.000 2.836 1301 R HA 0.373 4.737 4.340 0.041 0.000 0.269 1301 R C -0.528 175.789 176.300 0.028 0.000 1.010 1301 R CA -1.215 54.907 56.100 0.036 0.000 0.930 1301 R CB 0.930 31.273 30.300 0.070 0.000 1.218 1301 R HN 0.454 nan 8.270 nan 0.000 0.473 1302 L N 2.441 123.470 121.223 -0.322 0.000 2.615 1302 L HA -0.022 4.343 4.340 0.041 0.000 0.284 1302 L C 0.597 177.537 176.870 0.116 0.000 1.237 1302 L CA 0.397 54.946 54.840 -0.486 0.000 0.905 1302 L CB -0.196 41.070 42.059 -1.322 0.000 1.149 1302 L HN 0.258 nan 8.230 nan 0.000 0.499 1303 L N 3.166 124.484 121.223 0.160 0.000 2.464 1303 L HA 0.109 4.474 4.340 0.041 0.000 0.264 1303 L C 0.624 177.606 176.870 0.186 0.000 1.199 1303 L CA -0.114 54.842 54.840 0.194 0.000 0.818 1303 L CB 0.225 42.350 42.059 0.110 0.000 1.102 1303 L HN 0.622 nan 8.230 nan 0.000 0.473 1304 Q N 2.632 122.192 119.800 -0.400 0.000 2.286 1304 Q HA 0.201 4.566 4.340 0.041 0.000 0.267 1304 Q C -2.249 173.583 176.000 -0.280 0.000 1.028 1304 Q CA -1.526 53.798 55.803 -0.798 0.000 0.901 1304 Q CB 0.885 28.874 28.738 -1.248 0.000 1.183 1304 Q HN 0.270 nan 8.270 nan 0.000 0.392 1305 P HA -0.064 nan 4.420 nan 0.000 0.269 1305 P C -0.029 177.114 177.300 -0.262 0.000 1.215 1305 P CA 0.012 62.952 63.100 -0.266 0.000 0.780 1305 P CB 0.699 32.173 31.700 -0.377 0.000 0.898 1306 E N 1.271 121.276 120.200 -0.325 0.000 2.070 1306 E HA -0.245 4.130 4.350 0.041 0.000 0.197 1306 E C 0.398 176.663 176.600 -0.558 0.000 1.004 1306 E CA 1.537 57.637 56.400 -0.500 0.000 0.805 1306 E CB -0.263 28.998 29.700 -0.731 0.000 0.744 1306 E HN 0.563 nan 8.360 nan 0.000 0.451 1307 Y N -0.786 119.467 120.300 -0.079 0.000 2.493 1307 Y HA 0.173 4.744 4.550 0.035 0.000 0.275 1307 Y C 0.491 176.385 175.900 -0.010 0.000 1.183 1307 Y CA -0.838 57.241 58.100 -0.036 0.000 1.258 1307 Y CB 0.444 38.887 38.460 -0.029 0.000 1.108 1307 Y HN 0.079 nan 8.280 nan 0.000 0.521 1308 C N 4.207 123.525 119.300 0.030 0.000 2.566 1308 C HA 0.320 4.804 4.460 0.041 0.000 0.393 1308 C C -2.041 173.003 174.990 0.090 0.000 1.309 1308 C CA -2.413 56.634 59.018 0.049 0.000 1.801 1308 C CB -0.426 27.315 27.740 0.002 0.000 2.493 1308 C HN 0.176 nan 8.230 nan 0.000 0.575 1309 P HA 0.130 nan 4.420 nan 0.000 0.269 1309 P C 0.488 177.869 177.300 0.135 0.000 1.209 1309 P CA 0.277 63.474 63.100 0.161 0.000 0.776 1309 P CB 0.598 32.442 31.700 0.241 0.000 0.876 1310 D N 3.769 124.234 120.400 0.108 0.000 2.126 1310 D HA -0.170 4.495 4.640 0.041 0.000 0.190 1310 D C -0.621 175.756 176.300 0.129 0.000 1.001 1310 D CA 2.053 56.128 54.000 0.125 0.000 0.841 1310 D CB -1.954 38.898 40.800 0.086 0.000 0.949 1310 D HN 0.426 nan 8.370 nan 0.000 0.446 1311 P HA -0.106 nan 4.420 nan 0.000 0.218 1311 P C 1.819 179.161 177.300 0.069 0.000 1.148 1311 P CA 0.676 63.819 63.100 0.072 0.000 0.822 1311 P CB 0.031 31.774 31.700 0.072 0.000 0.784 1312 L N -1.493 119.792 121.223 0.103 0.000 2.093 1312 L HA -0.112 4.253 4.340 0.041 0.000 0.208 1312 L C 2.569 179.482 176.870 0.071 0.000 1.085 1312 L CA 1.623 56.513 54.840 0.083 0.000 0.755 1312 L CB -1.587 40.533 42.059 0.101 0.000 0.904 1312 L HN -0.157 nan 8.230 nan 0.000 0.435 1313 Y N 0.726 121.016 120.300 -0.017 0.000 2.181 1313 Y HA -0.222 4.346 4.550 0.030 0.000 0.288 1313 Y C 2.387 178.232 175.900 -0.091 0.000 1.146 1313 Y CA 1.966 60.046 58.100 -0.034 0.000 1.164 1313 Y CB -0.204 38.268 38.460 0.020 0.000 0.982 1313 Y HN 0.373 nan 8.280 nan 0.000 0.515 1314 E N -0.899 119.248 120.200 -0.089 0.000 2.085 1314 E HA -0.202 4.173 4.350 0.041 0.000 0.194 1314 E C 2.284 178.745 176.600 -0.230 0.000 0.994 1314 E CA 1.650 57.945 56.400 -0.174 0.000 0.801 1314 E CB -0.316 29.348 29.700 -0.059 0.000 0.743 1314 E HN 0.291 nan 8.360 nan 0.000 0.453 1315 V N 1.253 121.066 119.914 -0.169 0.000 2.255 1315 V HA -0.341 3.804 4.120 0.041 0.000 0.247 1315 V C 2.292 178.153 176.094 -0.388 0.000 1.051 1315 V CA 2.048 64.237 62.300 -0.186 0.000 1.018 1315 V CB -0.445 31.338 31.823 -0.066 0.000 0.641 1315 V HN 0.331 nan 8.190 nan 0.000 0.445 1316 M N -0.801 118.480 119.600 -0.531 0.000 2.080 1316 M HA -0.217 4.287 4.480 0.041 0.000 0.260 1316 M C 2.189 177.579 176.300 -1.516 0.000 1.068 1316 M CA 2.004 56.655 55.300 -1.081 0.000 1.109 1316 M CB -0.629 31.357 32.600 -1.023 0.000 1.342 1316 M HN 0.257 nan 8.290 nan 0.000 0.405 1317 L N -0.015 120.609 121.223 -0.999 0.000 2.083 1317 L HA -0.227 4.137 4.340 0.041 0.000 0.209 1317 L C 2.462 179.069 176.870 -0.437 0.000 1.083 1317 L CA 1.381 55.841 54.840 -0.634 0.000 0.752 1317 L CB -0.711 41.070 42.059 -0.464 0.000 0.899 1317 L HN 0.310 nan 8.230 nan 0.000 0.433 1318 K N -0.678 119.498 120.400 -0.374 0.000 2.097 1318 K HA -0.137 4.208 4.320 0.041 0.000 0.206 1318 K C 2.161 178.618 176.600 -0.238 0.000 1.049 1318 K CA 1.452 57.616 56.287 -0.206 0.000 0.933 1318 K CB -0.388 32.013 32.500 -0.165 0.000 0.717 1318 K HN 0.360 nan 8.250 nan 0.000 0.442 1319 C N 0.033 119.061 119.300 -0.452 0.000 2.419 1319 C HA -0.077 4.408 4.460 0.041 0.000 0.281 1319 C C 1.534 176.282 174.990 -0.403 0.000 1.336 1319 C CA 0.109 58.877 59.018 -0.417 0.000 1.770 1319 C CB -0.775 26.640 27.740 -0.541 0.000 1.929 1319 C HN 0.576 nan 8.230 nan 0.000 0.509 1320 W N 0.199 121.176 121.300 -0.539 0.000 3.305 1320 W HA 0.281 4.997 4.660 0.093 0.000 0.392 1320 W C 0.970 177.239 176.519 -0.417 0.000 1.121 1320 W CA -0.722 55.985 57.345 -1.063 0.000 1.909 1320 W CB -1.655 27.014 29.460 -1.318 0.000 1.065 1320 W HN 0.442 nan 8.180 nan 0.000 0.714 1321 H N 4.061 123.110 119.070 -0.036 0.000 3.001 1321 H HA -0.020 4.557 4.556 0.036 0.000 0.334 1321 H C -1.084 174.387 175.328 0.239 0.000 1.034 1321 H CA -0.371 55.718 56.048 0.069 0.000 1.420 1321 H CB 1.506 31.281 29.762 0.021 0.000 1.405 1321 H HN -0.105 nan 8.280 nan 0.000 0.593 1322 P HA -0.102 nan 4.420 nan 0.000 0.222 1322 P C -0.157 177.347 177.300 0.341 0.000 1.147 1322 P CA 1.052 64.323 63.100 0.285 0.000 0.790 1322 P CB 0.452 32.205 31.700 0.089 0.000 0.780 1323 K N 0.292 121.041 120.400 0.582 0.000 2.264 1323 K HA 0.402 4.747 4.320 0.041 0.000 0.277 1323 K C 1.270 177.961 176.600 0.152 0.000 1.067 1323 K CA -0.498 55.957 56.287 0.279 0.000 0.900 1323 K CB 0.919 33.525 32.500 0.176 0.000 1.124 1323 K HN -0.129 nan 8.250 nan 0.000 0.469 1324 A N 3.459 126.350 122.820 0.117 0.000 1.917 1324 A HA -0.233 4.112 4.320 0.041 0.000 0.219 1324 A C 1.748 179.342 177.584 0.016 0.000 1.182 1324 A CA 1.962 54.052 52.037 0.089 0.000 0.633 1324 A CB -0.291 18.747 19.000 0.064 0.000 0.819 1324 A HN 0.793 nan 8.150 nan 0.000 0.448 1325 E N -0.563 119.627 120.200 -0.016 0.000 2.274 1325 E HA -0.138 4.237 4.350 0.041 0.000 0.194 1325 E C 1.525 178.059 176.600 -0.111 0.000 0.996 1325 E CA 1.046 57.415 56.400 -0.051 0.000 0.840 1325 E CB -0.424 29.253 29.700 -0.038 0.000 0.772 1325 E HN 0.558 nan 8.360 nan 0.000 0.491 1326 M N 1.002 120.478 119.600 -0.207 0.000 2.558 1326 M HA 0.136 4.641 4.480 0.041 0.000 0.255 1326 M C 0.749 176.888 176.300 -0.268 0.000 1.113 1326 M CA 0.271 55.358 55.300 -0.356 0.000 1.097 1326 M CB -0.331 31.735 32.600 -0.890 0.000 1.426 1326 M HN -0.049 nan 8.290 nan 0.000 0.488 1327 R N 1.769 122.181 120.500 -0.146 0.000 2.643 1327 R HA 0.159 4.524 4.340 0.041 0.000 0.270 1327 R C -2.110 174.113 176.300 -0.128 0.000 1.061 1327 R CA -1.307 54.737 56.100 -0.093 0.000 1.107 1327 R CB -0.325 29.962 30.300 -0.023 0.000 0.999 1327 R HN 0.044 nan 8.270 nan 0.000 0.460 1328 P HA -0.026 nan 4.420 nan 0.000 0.272 1328 P C -0.473 176.696 177.300 -0.219 0.000 1.230 1328 P CA -0.269 62.739 63.100 -0.153 0.000 0.788 1328 P CB 0.724 32.340 31.700 -0.139 0.000 0.949 1329 S N 0.271 115.864 115.700 -0.178 0.000 2.614 1329 S HA 0.206 4.701 4.470 0.041 0.000 0.265 1329 S C 1.051 175.492 174.600 -0.265 0.000 1.303 1329 S CA -0.322 57.755 58.200 -0.204 0.000 1.000 1329 S CB -0.157 62.995 63.200 -0.080 0.000 0.935 1329 S HN 0.219 nan 8.310 nan 0.000 0.551 1330 F N 0.918 120.812 119.950 -0.094 0.000 2.216 1330 F HA -0.044 4.507 4.527 0.040 0.000 0.300 1330 F C 3.027 178.754 175.800 -0.122 0.000 1.085 1330 F CA 1.409 59.313 58.000 -0.161 0.000 1.326 1330 F CB -1.035 37.852 39.000 -0.187 0.000 1.027 1330 F HN 0.708 nan 8.300 nan 0.000 0.497 1331 S N -0.312 115.435 115.700 0.078 0.000 2.359 1331 S HA -0.282 4.213 4.470 0.041 0.000 0.224 1331 S C 2.208 176.815 174.600 0.013 0.000 1.035 1331 S CA 1.791 60.013 58.200 0.037 0.000 1.018 1331 S CB -0.394 62.821 63.200 0.025 0.000 0.876 1331 S HN 0.557 nan 8.310 nan 0.000 0.448 1332 E N 0.254 120.445 120.200 -0.015 0.000 2.051 1332 E HA -0.127 4.248 4.350 0.041 0.000 0.192 1332 E C 2.172 178.767 176.600 -0.010 0.000 0.991 1332 E CA 1.236 57.625 56.400 -0.020 0.000 0.799 1332 E CB -0.270 29.403 29.700 -0.045 0.000 0.748 1332 E HN 0.544 nan 8.360 nan 0.000 0.449 1333 L N 0.380 121.586 121.223 -0.028 0.000 2.013 1333 L HA -0.241 4.123 4.340 0.041 0.000 0.212 1333 L C 2.593 179.486 176.870 0.039 0.000 1.073 1333 L CA 1.107 55.952 54.840 0.007 0.000 0.753 1333 L CB -0.516 41.511 42.059 -0.054 0.000 0.890 1333 L HN 0.137 nan 8.230 nan 0.000 0.432 1334 V N -1.072 118.855 119.914 0.023 0.000 2.343 1334 V HA -0.316 3.829 4.120 0.041 0.000 0.247 1334 V C 2.687 178.805 176.094 0.040 0.000 1.051 1334 V CA 2.128 64.444 62.300 0.027 0.000 1.036 1334 V CB -0.366 31.469 31.823 0.019 0.000 0.654 1334 V HN 0.493 nan 8.190 nan 0.000 0.451 1335 S N -0.580 115.142 115.700 0.036 0.000 2.371 1335 S HA -0.156 4.339 4.470 0.041 0.000 0.224 1335 S C 2.174 176.807 174.600 0.054 0.000 1.029 1335 S CA 1.352 59.577 58.200 0.041 0.000 0.978 1335 S CB -0.171 63.047 63.200 0.030 0.000 0.833 1335 S HN 0.563 nan 8.310 nan 0.000 0.466 1336 R N 0.221 120.751 120.500 0.050 0.000 2.075 1336 R HA 0.134 4.498 4.340 0.041 0.000 0.232 1336 R C 2.268 178.623 176.300 0.091 0.000 1.126 1336 R CA 1.611 57.747 56.100 0.060 0.000 0.963 1336 R CB -0.407 29.919 30.300 0.043 0.000 0.858 1336 R HN 0.460 nan 8.270 nan 0.000 0.435 1337 I N 0.518 121.149 120.570 0.103 0.000 2.439 1337 I HA -0.200 3.995 4.170 0.041 0.000 0.251 1337 I C 1.970 178.178 176.117 0.152 0.000 1.139 1337 I CA 0.907 62.286 61.300 0.132 0.000 1.438 1337 I CB -0.153 37.936 38.000 0.148 0.000 1.085 1337 I HN 0.079 nan 8.210 nan 0.000 0.427 1338 S N 1.259 117.029 115.700 0.116 0.000 2.359 1338 S HA -0.219 4.275 4.470 0.041 0.000 0.224 1338 S C 2.353 177.078 174.600 0.209 0.000 1.035 1338 S CA 1.429 59.721 58.200 0.154 0.000 1.018 1338 S CB -0.511 62.750 63.200 0.100 0.000 0.876 1338 S HN 0.548 nan 8.310 nan 0.000 0.448 1339 A N 1.720 124.627 122.820 0.146 0.000 1.865 1339 A HA -0.120 4.224 4.320 0.041 0.000 0.217 1339 A C 2.135 179.817 177.584 0.163 0.000 1.191 1339 A CA 1.599 53.713 52.037 0.128 0.000 0.623 1339 A CB -0.921 18.131 19.000 0.087 0.000 0.826 1339 A HN 0.473 nan 8.150 nan 0.000 0.444 1340 I N -1.890 118.792 120.570 0.186 0.000 2.163 1340 I HA -0.274 3.921 4.170 0.041 0.000 0.243 1340 I C 2.382 178.711 176.117 0.352 0.000 1.085 1340 I CA 1.929 63.373 61.300 0.240 0.000 1.347 1340 I CB -0.424 37.707 38.000 0.219 0.000 1.044 1340 I HN 0.466 nan 8.210 nan 0.000 0.408 1341 F N 2.048 122.084 119.950 0.143 0.000 2.126 1341 F HA -0.297 4.243 4.527 0.021 0.000 0.299 1341 F C 2.848 178.754 175.800 0.177 0.000 1.096 1341 F CA 1.782 59.843 58.000 0.102 0.000 1.255 1341 F CB -0.543 38.474 39.000 0.027 0.000 0.997 1341 F HN 0.138 nan 8.300 nan 0.000 0.479 1342 S N -1.019 114.754 115.700 0.122 0.000 2.469 1342 S HA -0.195 4.300 4.470 0.041 0.000 0.238 1342 S C 1.821 176.413 174.600 -0.014 0.000 0.998 1342 S CA 1.328 59.531 58.200 0.004 0.000 0.957 1342 S CB -1.571 61.688 63.200 0.099 0.000 0.764 1342 S HN 0.620 nan 8.310 nan 0.000 0.514 1343 T N -2.219 112.366 114.554 0.051 0.000 3.129 1343 T HA 0.307 4.681 4.350 0.041 0.000 0.251 1343 T C 0.048 174.615 174.700 -0.220 0.000 1.117 1343 T CA -0.418 61.643 62.100 -0.065 0.000 1.034 1343 T CB -0.635 68.177 68.868 -0.093 0.000 0.968 1343 T HN 0.259 nan 8.240 nan 0.000 0.526 1344 F N 1.149 120.987 119.950 -0.187 0.000 2.408 1344 F HA 0.580 5.114 4.527 0.012 0.000 0.344 1344 F C 0.576 176.257 175.800 -0.198 0.000 1.112 1344 F CA -1.953 55.932 58.000 -0.192 0.000 1.096 1344 F CB 0.656 39.509 39.000 -0.245 0.000 1.129 1344 F HN -0.058 nan 8.300 nan 0.000 0.486 1345 I N 0.000 120.537 120.570 -0.054 0.000 2.984 1345 I HA 0.000 4.195 4.170 0.041 0.000 0.288 1345 I CA 0.000 61.267 61.300 -0.056 0.000 1.566 1345 I CB 0.000 37.959 38.000 -0.067 0.000 1.214 1345 I HN 0.000 nan 8.210 nan 0.000 0.494