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 1g24_1_B DATA FIRST_RESID 1041 DATA SEQUENCE AYSNTYQEFT NIDQAKAWGN AQYKKYGLSK SEKEAIVSYT KSASEINGKL DATA SEQUENCE RQNKGVINGF PSNLIKQVEL LDKSFNKMKT PENIMLFRGD DPAYLGTEFQ DATA SEQUENCE NTLLNSNGTI NKTAFEKAKA KFLNKDRLEY GYISTSLMNV SQFAGRPIIT DATA SEQUENCE KFKVAKGSKA GYIDPISAFA GQLEMLLPRH STYHIDDMRL SSDGKQIIIT DATA SEQUENCE ATMMGTAINP K 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 1041 A HA 0.000 nan 4.320 nan 0.000 0.244 1041 A C 0.000 177.532 177.584 -0.086 0.000 1.274 1041 A CA 0.000 51.895 52.037 -0.237 0.000 0.836 1041 A CB 0.000 18.760 19.000 -0.400 0.000 0.831 1042 Y N 1.468 121.777 120.300 0.014 0.000 2.467 1042 Y HA 0.472 5.022 4.550 0.000 0.000 0.250 1042 Y C 0.983 176.897 175.900 0.024 0.000 1.155 1042 Y CA -0.635 57.474 58.100 0.015 0.000 1.249 1042 Y CB -0.085 38.383 38.460 0.014 0.000 1.146 1042 Y HN 0.149 nan 8.280 nan 0.000 0.524 1043 S N 1.260 117.043 115.700 0.138 0.000 2.584 1043 S HA 0.187 4.657 4.470 0.000 0.000 0.273 1043 S C 0.322 174.983 174.600 0.100 0.000 1.311 1043 S CA -0.685 57.584 58.200 0.116 0.000 1.034 1043 S CB 0.485 63.736 63.200 0.086 0.000 0.939 1043 S HN 0.233 nan 8.310 nan 0.000 0.513 1044 N N 1.396 120.169 118.700 0.121 0.000 2.445 1044 N HA 0.275 5.015 4.740 0.000 0.000 0.264 1044 N C -0.462 175.071 175.510 0.039 0.000 1.227 1044 N CA 0.151 53.230 53.050 0.048 0.000 0.963 1044 N CB 0.630 39.129 38.487 0.021 0.000 1.188 1044 N HN 0.422 nan 8.380 nan 0.000 0.491 1045 T N 1.669 116.154 114.554 -0.115 0.000 2.758 1045 T HA 0.378 4.728 4.350 0.000 0.000 0.285 1045 T C -0.768 173.774 174.700 -0.263 0.000 0.981 1045 T CA -0.261 61.790 62.100 -0.082 0.000 0.965 1045 T CB 0.060 68.885 68.868 -0.071 0.000 0.927 1045 T HN 0.189 nan 8.240 nan 0.000 0.448 1046 Y N 2.299 122.580 120.300 -0.031 0.000 2.335 1046 Y HA 0.375 4.925 4.550 0.000 0.000 0.338 1046 Y C 0.690 176.540 175.900 -0.084 0.000 0.977 1046 Y CA -1.185 56.886 58.100 -0.048 0.000 1.114 1046 Y CB 1.152 39.587 38.460 -0.041 0.000 1.182 1046 Y HN 0.389 nan 8.280 nan 0.000 0.463 1047 Q N 2.446 122.221 119.800 -0.042 0.000 2.373 1047 Q HA 0.140 4.480 4.340 0.000 0.000 0.255 1047 Q C -0.486 175.416 176.000 -0.163 0.000 0.980 1047 Q CA -0.101 55.602 55.803 -0.167 0.000 0.882 1047 Q CB 1.368 29.907 28.738 -0.332 0.000 1.249 1047 Q HN 0.765 nan 8.270 nan 0.000 0.438 1048 E N 1.663 121.753 120.200 -0.183 0.000 2.241 1048 E HA 0.319 4.669 4.350 0.000 0.000 0.263 1048 E C -1.259 175.259 176.600 -0.137 0.000 0.882 1048 E CA -0.478 55.893 56.400 -0.049 0.000 0.769 1048 E CB 0.830 30.595 29.700 0.108 0.000 1.185 1048 E HN 0.294 nan 8.360 nan 0.000 0.415 1049 F N 2.251 122.208 119.950 0.011 0.000 2.484 1049 F HA 0.121 4.648 4.527 0.000 0.000 0.360 1049 F C 1.699 177.490 175.800 -0.014 0.000 1.101 1049 F CA 0.520 58.497 58.000 -0.039 0.000 1.251 1049 F CB 1.448 40.413 39.000 -0.058 0.000 1.132 1049 F HN 0.565 nan 8.300 nan 0.000 0.570 1050 T N -2.057 112.588 114.554 0.151 0.000 3.043 1050 T HA 0.178 4.528 4.350 0.000 0.000 0.272 1050 T C -0.040 174.699 174.700 0.065 0.000 0.990 1050 T CA -0.330 61.814 62.100 0.073 0.000 0.897 1050 T CB -0.224 68.664 68.868 0.033 0.000 1.111 1050 T HN 0.364 nan 8.240 nan 0.000 0.529 1051 N N 0.597 119.361 118.700 0.106 0.000 2.491 1051 N HA 0.427 5.167 4.740 0.000 0.000 0.274 1051 N C 0.472 176.016 175.510 0.056 0.000 1.023 1051 N CA -0.822 52.269 53.050 0.068 0.000 0.902 1051 N CB 0.883 39.411 38.487 0.069 0.000 1.267 1051 N HN -0.089 nan 8.380 nan 0.000 0.503 1052 I N 1.879 122.457 120.570 0.014 0.000 2.194 1052 I HA -0.273 3.897 4.170 0.000 0.000 0.246 1052 I C 1.537 177.645 176.117 -0.015 0.000 1.093 1052 I CA 1.340 62.630 61.300 -0.016 0.000 1.355 1052 I CB -0.229 37.757 38.000 -0.024 0.000 1.046 1052 I HN 0.586 nan 8.210 nan 0.000 0.413 1053 D N 0.001 120.404 120.400 0.004 0.000 2.149 1053 D HA -0.178 4.462 4.640 0.000 0.000 0.198 1053 D C 2.190 178.501 176.300 0.020 0.000 0.990 1053 D CA 1.031 55.038 54.000 0.010 0.000 0.839 1053 D CB -0.245 40.565 40.800 0.016 0.000 0.948 1053 D HN 0.411 nan 8.370 nan 0.000 0.460 1054 Q N 0.044 119.871 119.800 0.046 0.000 2.187 1054 Q HA 0.079 4.419 4.340 0.000 0.000 0.199 1054 Q C 2.163 178.183 176.000 0.035 0.000 0.957 1054 Q CA 0.699 56.558 55.803 0.093 0.000 0.857 1054 Q CB -0.170 28.665 28.738 0.162 0.000 0.929 1054 Q HN 0.220 nan 8.270 nan 0.000 0.453 1055 A N 1.410 124.141 122.820 -0.149 0.000 1.902 1055 A HA -0.212 4.108 4.320 0.000 0.000 0.217 1055 A C 2.134 179.499 177.584 -0.365 0.000 1.181 1055 A CA 1.803 53.412 52.037 -0.712 0.000 0.623 1055 A CB -0.404 18.193 19.000 -0.671 0.000 0.818 1055 A HN 0.267 nan 8.150 nan 0.000 0.443 1056 K N -0.383 119.933 120.400 -0.139 0.000 2.026 1056 K HA -0.076 4.244 4.320 0.000 0.000 0.208 1056 K C 2.166 178.726 176.600 -0.066 0.000 1.048 1056 K CA 1.211 57.478 56.287 -0.033 0.000 0.929 1056 K CB -0.330 32.188 32.500 0.030 0.000 0.713 1056 K HN 0.357 nan 8.250 nan 0.000 0.439 1057 A N 0.356 123.164 122.820 -0.020 0.000 1.933 1057 A HA -0.190 4.130 4.320 0.000 0.000 0.218 1057 A C 1.905 179.486 177.584 -0.004 0.000 1.175 1057 A CA 1.390 53.430 52.037 0.003 0.000 0.628 1057 A CB -0.979 18.047 19.000 0.043 0.000 0.814 1057 A HN 0.722 nan 8.150 nan 0.000 0.444 1058 W N 0.608 121.797 121.300 -0.185 0.000 2.379 1058 W HA -0.022 4.638 4.660 0.000 0.000 0.307 1058 W C 2.234 178.556 176.519 -0.329 0.000 1.200 1058 W CA 1.987 59.239 57.345 -0.154 0.000 1.297 1058 W CB -0.480 28.967 29.460 -0.022 0.000 1.140 1058 W HN 0.254 nan 8.180 nan 0.000 0.507 1059 G N 0.105 108.650 108.800 -0.425 0.000 2.421 1059 G HA2 -0.347 3.613 3.960 0.000 0.000 0.216 1059 G HA3 -0.347 3.613 3.960 0.000 0.000 0.216 1059 G C 1.291 175.731 174.900 -0.766 0.000 1.171 1059 G CA 1.298 45.608 45.100 -1.317 0.000 0.775 1059 G HN 0.436 nan 8.290 nan 0.000 0.543 1060 N N 0.791 119.284 118.700 -0.346 0.000 2.149 1060 N HA -0.098 4.642 4.740 0.000 0.000 0.188 1060 N C 2.554 177.998 175.510 -0.110 0.000 1.019 1060 N CA 0.776 53.821 53.050 -0.009 0.000 0.857 1060 N CB -0.142 38.367 38.487 0.038 0.000 0.997 1060 N HN 0.363 nan 8.380 nan 0.000 0.426 1061 A N 1.170 123.852 122.820 -0.230 0.000 1.902 1061 A HA -0.171 4.149 4.320 0.000 0.000 0.217 1061 A C 2.140 179.497 177.584 -0.380 0.000 1.181 1061 A CA 1.160 53.038 52.037 -0.265 0.000 0.623 1061 A CB -0.227 18.617 19.000 -0.260 0.000 0.818 1061 A HN 0.201 nan 8.150 nan 0.000 0.443 1062 Q N -1.402 118.074 119.800 -0.539 0.000 2.046 1062 Q HA -0.168 4.172 4.340 0.000 0.000 0.200 1062 Q C 1.977 177.426 176.000 -0.919 0.000 0.975 1062 Q CA 1.756 57.198 55.803 -0.601 0.000 0.836 1062 Q CB -0.925 27.456 28.738 -0.595 0.000 0.896 1062 Q HN 0.826 nan 8.270 nan 0.000 0.428 1063 Y N 2.268 122.012 120.300 -0.927 0.000 2.165 1063 Y HA -0.235 4.315 4.550 0.000 0.000 0.286 1063 Y C 2.272 177.806 175.900 -0.610 0.000 1.155 1063 Y CA 1.896 59.393 58.100 -1.005 0.000 1.164 1063 Y CB -0.193 38.114 38.460 -0.255 0.000 0.978 1063 Y HN 0.058 nan 8.280 nan 0.000 0.513 1064 K N 0.447 120.524 120.400 -0.537 0.000 2.211 1064 K HA -0.182 4.138 4.320 0.000 0.000 0.204 1064 K C 1.562 177.933 176.600 -0.382 0.000 1.047 1064 K CA 1.707 57.718 56.287 -0.461 0.000 0.935 1064 K CB -0.093 32.255 32.500 -0.252 0.000 0.728 1064 K HN 0.360 nan 8.250 nan 0.000 0.452 1065 K N -0.719 119.460 120.400 -0.369 0.000 2.374 1065 K HA -0.002 4.318 4.320 0.000 0.000 0.196 1065 K C 1.312 177.881 176.600 -0.052 0.000 1.023 1065 K CA -0.011 56.160 56.287 -0.194 0.000 1.103 1065 K CB 0.234 32.648 32.500 -0.143 0.000 0.848 1065 K HN 0.094 nan 8.250 nan 0.000 0.528 1066 Y N 1.011 121.232 120.300 -0.133 0.000 2.145 1066 Y HA -0.054 4.496 4.550 0.000 0.000 0.286 1066 Y C 1.830 177.677 175.900 -0.088 0.000 1.145 1066 Y CA 0.956 59.006 58.100 -0.084 0.000 1.148 1066 Y CB -0.867 37.567 38.460 -0.043 0.000 0.981 1066 Y HN 0.278 nan 8.280 nan 0.000 0.507 1067 G N 0.421 109.240 108.800 0.032 0.000 2.225 1067 G HA2 -0.277 3.684 3.960 0.000 0.000 0.264 1067 G HA3 -0.277 3.684 3.960 0.000 0.000 0.264 1067 G C -0.105 174.803 174.900 0.014 0.000 1.060 1067 G CA 0.097 45.191 45.100 -0.010 0.000 0.833 1067 G HN 0.269 nan 8.290 nan 0.000 0.498 1068 L N 1.012 122.259 121.223 0.040 0.000 2.456 1068 L HA 0.404 4.744 4.340 0.000 0.000 0.272 1068 L C 1.585 178.468 176.870 0.022 0.000 1.189 1068 L CA 0.240 55.105 54.840 0.041 0.000 0.846 1068 L CB 0.805 42.923 42.059 0.099 0.000 1.111 1068 L HN 0.547 nan 8.230 nan 0.000 0.475 1069 S N 1.811 117.518 115.700 0.012 0.000 2.645 1069 S HA 0.138 4.609 4.470 0.000 0.000 0.266 1069 S C 0.865 175.477 174.600 0.020 0.000 1.258 1069 S CA -0.623 57.583 58.200 0.011 0.000 0.990 1069 S CB 1.354 64.557 63.200 0.006 0.000 0.967 1069 S HN 0.707 nan 8.310 nan 0.000 0.556 1070 K N 0.567 120.978 120.400 0.018 0.000 2.057 1070 K HA -0.142 4.178 4.320 0.000 0.000 0.207 1070 K C 2.282 178.895 176.600 0.022 0.000 1.049 1070 K CA 1.739 58.040 56.287 0.023 0.000 0.931 1070 K CB -0.628 31.884 32.500 0.019 0.000 0.714 1070 K HN 0.792 nan 8.250 nan 0.000 0.440 1071 S N 0.329 116.039 115.700 0.016 0.000 2.402 1071 S HA -0.139 4.331 4.470 0.000 0.000 0.229 1071 S C 1.668 176.273 174.600 0.009 0.000 1.021 1071 S CA 1.124 59.333 58.200 0.015 0.000 0.974 1071 S CB -0.223 62.985 63.200 0.014 0.000 0.800 1071 S HN 0.402 nan 8.310 nan 0.000 0.484 1072 E N 1.528 121.730 120.200 0.002 0.000 2.072 1072 E HA -0.055 4.295 4.350 0.000 0.000 0.190 1072 E C 2.209 178.800 176.600 -0.015 0.000 0.982 1072 E CA 0.988 57.377 56.400 -0.019 0.000 0.803 1072 E CB -0.106 29.574 29.700 -0.033 0.000 0.755 1072 E HN 0.582 nan 8.360 nan 0.000 0.453 1073 K N 0.984 121.394 120.400 0.016 0.000 2.057 1073 K HA -0.158 4.162 4.320 0.000 0.000 0.207 1073 K C 2.057 178.670 176.600 0.022 0.000 1.049 1073 K CA 1.241 57.548 56.287 0.033 0.000 0.931 1073 K CB -0.063 32.477 32.500 0.068 0.000 0.714 1073 K HN 0.147 nan 8.250 nan 0.000 0.440 1074 E N 0.653 120.867 120.200 0.024 0.000 2.110 1074 E HA -0.178 4.172 4.350 0.000 0.000 0.193 1074 E C 2.050 178.666 176.600 0.026 0.000 0.988 1074 E CA 0.986 57.402 56.400 0.027 0.000 0.804 1074 E CB -0.117 29.599 29.700 0.026 0.000 0.745 1074 E HN 0.325 nan 8.360 nan 0.000 0.458 1075 A N 1.190 124.019 122.820 0.015 0.000 1.933 1075 A HA -0.155 4.165 4.320 0.000 0.000 0.218 1075 A C 2.162 179.755 177.584 0.015 0.000 1.175 1075 A CA 0.996 53.042 52.037 0.015 0.000 0.628 1075 A CB -0.482 18.516 19.000 -0.002 0.000 0.814 1075 A HN 0.128 nan 8.150 nan 0.000 0.444 1076 I N -0.624 119.939 120.570 -0.012 0.000 2.252 1076 I HA -0.187 3.983 4.170 0.000 0.000 0.245 1076 I C 2.330 178.488 176.117 0.069 0.000 1.102 1076 I CA 0.910 62.206 61.300 -0.006 0.000 1.385 1076 I CB -0.253 37.713 38.000 -0.057 0.000 1.064 1076 I HN 0.144 nan 8.210 nan 0.000 0.414 1077 V N 0.148 120.093 119.914 0.050 0.000 2.295 1077 V HA -0.289 3.831 4.120 0.000 0.000 0.246 1077 V C 2.536 178.673 176.094 0.071 0.000 1.049 1077 V CA 2.198 64.540 62.300 0.070 0.000 1.024 1077 V CB -0.592 31.270 31.823 0.064 0.000 0.648 1077 V HN 0.377 nan 8.190 nan 0.000 0.447 1078 S N -1.181 114.552 115.700 0.055 0.000 2.383 1078 S HA -0.253 4.217 4.470 0.000 0.000 0.229 1078 S C 1.841 176.456 174.600 0.026 0.000 1.030 1078 S CA 2.026 60.246 58.200 0.033 0.000 1.002 1078 S CB -0.487 62.736 63.200 0.038 0.000 0.829 1078 S HN 0.723 nan 8.310 nan 0.000 0.467 1079 Y N 2.927 123.202 120.300 -0.041 0.000 2.145 1079 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 1079 Y C 2.751 178.638 175.900 -0.022 0.000 1.145 1079 Y CA 1.997 60.064 58.100 -0.055 0.000 1.148 1079 Y CB -1.091 37.283 38.460 -0.143 0.000 0.981 1079 Y HN 0.392 nan 8.280 nan 0.000 0.507 1080 T N -2.079 112.428 114.554 -0.078 0.000 2.881 1080 T HA -0.170 4.180 4.350 0.000 0.000 0.270 1080 T C 1.648 176.260 174.700 -0.147 0.000 1.068 1080 T CA 1.709 63.740 62.100 -0.115 0.000 1.131 1080 T CB -0.345 68.575 68.868 0.087 0.000 0.871 1080 T HN 0.386 nan 8.240 nan 0.000 0.479 1081 K N 0.773 121.094 120.400 -0.133 0.000 2.365 1081 K HA 0.201 4.521 4.320 0.000 0.000 0.197 1081 K C 0.989 177.469 176.600 -0.200 0.000 1.042 1081 K CA 0.621 56.791 56.287 -0.195 0.000 0.987 1081 K CB 0.402 32.795 32.500 -0.179 0.000 0.779 1081 K HN 0.250 nan 8.250 nan 0.000 0.484 1082 S N -0.118 115.457 115.700 -0.207 0.000 2.977 1082 S HA 0.247 4.717 4.470 0.000 0.000 0.250 1082 S C 0.834 175.299 174.600 -0.224 0.000 1.005 1082 S CA -0.227 57.868 58.200 -0.174 0.000 1.081 1082 S CB 1.129 64.263 63.200 -0.110 0.000 1.018 1082 S HN 0.275 nan 8.310 nan 0.000 0.539 1083 A N 1.946 124.528 122.820 -0.397 0.000 1.892 1083 A HA -0.130 4.190 4.320 0.000 0.000 0.218 1083 A C 2.220 179.724 177.584 -0.133 0.000 1.188 1083 A CA 2.350 54.084 52.037 -0.505 0.000 0.631 1083 A CB -0.972 17.628 19.000 -0.666 0.000 0.822 1083 A HN 0.473 nan 8.150 nan 0.000 0.447 1084 S N -0.918 114.729 115.700 -0.088 0.000 2.370 1084 S HA -0.208 4.262 4.470 0.000 0.000 0.226 1084 S C 1.992 176.593 174.600 0.000 0.000 1.033 1084 S CA 1.604 59.797 58.200 -0.012 0.000 1.011 1084 S CB -0.292 62.898 63.200 -0.016 0.000 0.852 1084 S HN 0.767 nan 8.310 nan 0.000 0.457 1085 E N 0.752 120.932 120.200 -0.034 0.000 2.047 1085 E HA -0.091 4.259 4.350 0.000 0.000 0.191 1085 E C 1.982 178.563 176.600 -0.031 0.000 0.987 1085 E CA 0.950 57.326 56.400 -0.039 0.000 0.799 1085 E CB -0.167 29.494 29.700 -0.065 0.000 0.752 1085 E HN 0.483 nan 8.360 nan 0.000 0.449 1086 I N 1.421 121.994 120.570 0.004 0.000 2.179 1086 I HA -0.270 3.900 4.170 0.000 0.000 0.242 1086 I C 2.077 178.296 176.117 0.170 0.000 1.088 1086 I CA 0.884 62.232 61.300 0.080 0.000 1.357 1086 I CB -0.372 37.759 38.000 0.219 0.000 1.051 1086 I HN 0.158 nan 8.210 nan 0.000 0.409 1087 N N 1.121 119.953 118.700 0.219 0.000 2.244 1087 N HA -0.098 4.642 4.740 0.000 0.000 0.183 1087 N C 1.881 177.489 175.510 0.164 0.000 1.016 1087 N CA 1.445 54.642 53.050 0.244 0.000 0.866 1087 N CB -0.601 38.046 38.487 0.267 0.000 0.980 1087 N HN 0.423 nan 8.380 nan 0.000 0.430 1088 G N 1.370 110.231 108.800 0.102 0.000 2.418 1088 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 1088 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 1088 G C 1.622 176.556 174.900 0.057 0.000 1.158 1088 G CA 0.588 45.731 45.100 0.073 0.000 0.771 1088 G HN 0.303 nan 8.290 nan 0.000 0.545 1089 K N -0.178 120.223 120.400 0.001 0.000 2.097 1089 K HA 0.120 4.440 4.320 0.000 0.000 0.205 1089 K C 2.494 179.205 176.600 0.185 0.000 1.050 1089 K CA 0.532 56.789 56.287 -0.050 0.000 0.938 1089 K CB -0.240 31.979 32.500 -0.468 0.000 0.718 1089 K HN 0.251 nan 8.250 nan 0.000 0.442 1090 L N 0.608 121.980 121.223 0.247 0.000 2.046 1090 L HA -0.183 4.157 4.340 0.000 0.000 0.208 1090 L C 2.508 179.474 176.870 0.160 0.000 1.077 1090 L CA 1.327 56.357 54.840 0.316 0.000 0.747 1090 L CB -0.293 41.931 42.059 0.277 0.000 0.896 1090 L HN 0.153 nan 8.230 nan 0.000 0.432 1091 R N -0.572 120.027 120.500 0.164 0.000 2.066 1091 R HA -0.200 4.140 4.340 0.000 0.000 0.232 1091 R C 2.273 178.572 176.300 -0.002 0.000 1.131 1091 R CA 1.325 57.513 56.100 0.147 0.000 0.955 1091 R CB -0.368 30.055 30.300 0.206 0.000 0.851 1091 R HN 0.220 nan 8.270 nan 0.000 0.432 1092 Q N 1.099 120.924 119.800 0.042 0.000 2.112 1092 Q HA -0.121 4.219 4.340 0.000 0.000 0.206 1092 Q C 0.985 176.975 176.000 -0.016 0.000 0.987 1092 Q CA 1.608 57.425 55.803 0.023 0.000 0.858 1092 Q CB 0.015 28.781 28.738 0.047 0.000 0.905 1092 Q HN 0.265 nan 8.270 nan 0.000 0.420 1093 N N -0.030 118.672 118.700 0.003 0.000 2.268 1093 N HA 0.061 4.801 4.740 0.000 0.000 0.204 1093 N C -0.757 174.634 175.510 -0.197 0.000 1.124 1093 N CA 0.146 53.179 53.050 -0.028 0.000 0.838 1093 N CB 0.493 39.052 38.487 0.120 0.000 0.994 1093 N HN 0.223 nan 8.380 nan 0.000 0.489 1094 K N 0.008 120.127 120.400 -0.469 0.000 3.077 1094 K HA -0.240 4.080 4.320 0.000 0.000 0.264 1094 K C 0.816 177.088 176.600 -0.546 0.000 1.008 1094 K CA 0.418 56.052 56.287 -1.088 0.000 0.740 1094 K CB -1.661 30.447 32.500 -0.652 0.000 1.273 1094 K HN 0.471 nan 8.250 nan 0.000 0.477 1095 G N -1.433 107.249 108.800 -0.197 0.000 2.179 1095 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 1095 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 1095 G C 0.186 175.034 174.900 -0.086 0.000 0.977 1095 G CA 0.110 45.268 45.100 0.098 0.000 0.641 1095 G HN 0.265 nan 8.290 nan 0.000 0.533 1096 V N 2.306 122.122 119.914 -0.164 0.000 2.432 1096 V HA 0.476 4.596 4.120 0.000 0.000 0.271 1096 V C 1.576 177.380 176.094 -0.483 0.000 1.046 1096 V CA 0.289 62.447 62.300 -0.236 0.000 0.945 1096 V CB 1.195 32.918 31.823 -0.166 0.000 0.992 1096 V HN 0.554 nan 8.190 nan 0.000 0.471 1097 I N 1.087 121.302 120.570 -0.593 0.000 4.018 1097 I HA 0.223 4.393 4.170 0.000 0.000 0.337 1097 I C 1.324 177.045 176.117 -0.660 0.000 1.327 1097 I CA 0.119 60.734 61.300 -1.142 0.000 1.100 1097 I CB -0.066 37.464 38.000 -0.783 0.000 1.025 1097 I HN 0.471 nan 8.210 nan 0.000 0.396 1098 N N 2.710 121.206 118.700 -0.340 0.000 2.192 1098 N HA -0.122 4.618 4.740 0.000 0.000 0.188 1098 N C 1.874 177.332 175.510 -0.085 0.000 1.013 1098 N CA 1.815 54.768 53.050 -0.161 0.000 0.863 1098 N CB -0.449 37.973 38.487 -0.109 0.000 0.990 1098 N HN 0.594 nan 8.380 nan 0.000 0.430 1099 G N -1.032 107.720 108.800 -0.080 0.000 2.880 1099 G HA2 0.031 3.991 3.960 0.000 0.000 0.209 1099 G HA3 0.031 3.991 3.960 0.000 0.000 0.209 1099 G C 0.023 175.066 174.900 0.237 0.000 1.157 1099 G CA -0.300 44.840 45.100 0.066 0.000 0.779 1099 G HN 0.028 nan 8.290 nan 0.000 0.539 1100 F N 1.142 121.102 119.950 0.017 0.000 2.490 1100 F HA 0.332 4.859 4.527 0.000 0.000 0.336 1100 F C -1.659 174.155 175.800 0.024 0.000 1.178 1100 F CA -3.308 54.707 58.000 0.025 0.000 1.301 1100 F CB -0.059 38.964 39.000 0.039 0.000 1.175 1100 F HN -0.132 nan 8.300 nan 0.000 0.593 1101 P HA 0.079 nan 4.420 nan 0.000 0.269 1101 P C 0.564 177.939 177.300 0.124 0.000 1.209 1101 P CA 0.238 63.407 63.100 0.115 0.000 0.776 1101 P CB 0.508 32.245 31.700 0.062 0.000 0.876 1102 S N 1.247 116.998 115.700 0.085 0.000 2.374 1102 S HA -0.187 4.283 4.470 0.000 0.000 0.227 1102 S C 1.592 176.239 174.600 0.077 0.000 1.037 1102 S CA 1.489 59.733 58.200 0.074 0.000 1.024 1102 S CB -0.724 62.507 63.200 0.050 0.000 0.861 1102 S HN 0.547 nan 8.310 nan 0.000 0.456 1103 N N 1.216 119.956 118.700 0.066 0.000 2.166 1103 N HA -0.038 4.702 4.740 0.000 0.000 0.186 1103 N C 1.600 177.160 175.510 0.083 0.000 1.019 1103 N CA 0.660 53.747 53.050 0.061 0.000 0.856 1103 N CB -0.558 37.954 38.487 0.043 0.000 0.993 1103 N HN 0.263 nan 8.380 nan 0.000 0.426 1104 L N 1.217 122.503 121.223 0.105 0.000 2.109 1104 L HA 0.084 4.424 4.340 0.000 0.000 0.207 1104 L C 1.937 178.937 176.870 0.218 0.000 1.086 1104 L CA 1.060 55.986 54.840 0.144 0.000 0.760 1104 L CB -0.448 41.682 42.059 0.119 0.000 0.910 1104 L HN 0.068 nan 8.230 nan 0.000 0.437 1105 I N -0.432 120.268 120.570 0.217 0.000 2.208 1105 I HA -0.342 3.828 4.170 0.000 0.000 0.245 1105 I C 2.553 178.747 176.117 0.128 0.000 1.097 1105 I CA 1.583 62.989 61.300 0.178 0.000 1.363 1105 I CB -0.427 37.637 38.000 0.107 0.000 1.051 1105 I HN 0.318 nan 8.210 nan 0.000 0.413 1106 K N 0.915 121.376 120.400 0.102 0.000 2.032 1106 K HA -0.248 4.072 4.320 0.000 0.000 0.209 1106 K C 2.152 178.803 176.600 0.085 0.000 1.048 1106 K CA 1.663 57.996 56.287 0.077 0.000 0.927 1106 K CB -0.029 32.507 32.500 0.060 0.000 0.712 1106 K HN 0.381 nan 8.250 nan 0.000 0.441 1107 Q N -0.076 119.784 119.800 0.099 0.000 2.079 1107 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 1107 Q C 2.164 178.241 176.000 0.127 0.000 0.974 1107 Q CA 1.484 57.344 55.803 0.096 0.000 0.840 1107 Q CB 0.030 28.826 28.738 0.096 0.000 0.898 1107 Q HN 0.136 nan 8.270 nan 0.000 0.430 1108 V N 1.661 121.691 119.914 0.192 0.000 2.295 1108 V HA -0.255 3.865 4.120 0.000 0.000 0.246 1108 V C 1.955 178.177 176.094 0.213 0.000 1.049 1108 V CA 1.967 64.429 62.300 0.270 0.000 1.024 1108 V CB -0.519 31.507 31.823 0.338 0.000 0.648 1108 V HN 0.370 nan 8.190 nan 0.000 0.447 1109 E N -0.177 120.110 120.200 0.144 0.000 2.204 1109 E HA -0.170 4.180 4.350 0.000 0.000 0.194 1109 E C 2.224 178.879 176.600 0.091 0.000 0.989 1109 E CA 0.990 57.455 56.400 0.107 0.000 0.824 1109 E CB -0.153 29.588 29.700 0.070 0.000 0.756 1109 E HN 0.510 nan 8.360 nan 0.000 0.477 1110 L N 0.544 121.812 121.223 0.075 0.000 2.056 1110 L HA -0.174 4.166 4.340 0.000 0.000 0.207 1110 L C 2.416 179.297 176.870 0.018 0.000 1.078 1110 L CA 0.816 55.679 54.840 0.038 0.000 0.749 1110 L CB -0.239 41.835 42.059 0.025 0.000 0.901 1110 L HN 0.150 nan 8.230 nan 0.000 0.433 1111 L N -0.635 120.606 121.223 0.030 0.000 2.017 1111 L HA -0.245 4.095 4.340 0.000 0.000 0.208 1111 L C 2.283 179.229 176.870 0.125 0.000 1.073 1111 L CA 1.158 55.976 54.840 -0.035 0.000 0.745 1111 L CB -0.726 41.269 42.059 -0.108 0.000 0.894 1111 L HN 0.269 nan 8.230 nan 0.000 0.432 1112 D N 0.204 120.770 120.400 0.277 0.000 2.116 1112 D HA -0.245 4.395 4.640 0.000 0.000 0.193 1112 D C 2.098 178.561 176.300 0.272 0.000 0.998 1112 D CA 1.434 55.644 54.000 0.351 0.000 0.836 1112 D CB -0.121 40.813 40.800 0.223 0.000 0.951 1112 D HN 0.251 nan 8.370 nan 0.000 0.449 1113 K N 0.686 121.168 120.400 0.137 0.000 2.296 1113 K HA -0.056 4.264 4.320 0.000 0.000 0.200 1113 K C 1.968 178.587 176.600 0.032 0.000 1.048 1113 K CA 0.852 57.190 56.287 0.084 0.000 0.966 1113 K CB 0.132 32.661 32.500 0.049 0.000 0.754 1113 K HN 0.086 nan 8.250 nan 0.000 0.466 1114 S N -0.072 115.596 115.700 -0.052 0.000 2.442 1114 S HA -0.124 4.346 4.470 0.000 0.000 0.236 1114 S C 1.562 176.005 174.600 -0.261 0.000 1.007 1114 S CA 0.643 58.728 58.200 -0.192 0.000 0.965 1114 S CB -0.541 62.470 63.200 -0.316 0.000 0.773 1114 S HN 0.272 nan 8.310 nan 0.000 0.504 1115 F N 2.637 122.553 119.950 -0.057 0.000 2.546 1115 F HA 0.149 4.676 4.527 0.000 0.000 0.298 1115 F C 2.020 177.785 175.800 -0.059 0.000 1.120 1115 F CA 0.339 58.297 58.000 -0.069 0.000 1.456 1115 F CB -0.673 38.314 39.000 -0.022 0.000 1.088 1115 F HN 0.205 nan 8.300 nan 0.000 0.572 1116 N N 0.345 119.103 118.700 0.096 0.000 2.381 1116 N HA -0.121 4.619 4.740 0.000 0.000 0.182 1116 N C 1.354 176.875 175.510 0.018 0.000 1.025 1116 N CA 1.016 54.101 53.050 0.059 0.000 0.888 1116 N CB -0.203 38.309 38.487 0.042 0.000 0.965 1116 N HN 0.326 nan 8.380 nan 0.000 0.438 1117 K N -0.679 119.696 120.400 -0.042 0.000 2.354 1117 K HA 0.275 4.595 4.320 0.000 0.000 0.194 1117 K C 0.029 176.526 176.600 -0.172 0.000 1.038 1117 K CA 0.231 56.478 56.287 -0.068 0.000 1.052 1117 K CB 0.547 33.001 32.500 -0.076 0.000 0.861 1117 K HN 0.096 nan 8.250 nan 0.000 0.535 1118 M N 2.338 121.784 119.600 -0.256 0.000 2.023 1118 M HA 0.286 4.766 4.480 0.000 0.000 0.325 1118 M C -0.929 175.369 176.300 -0.004 0.000 0.963 1118 M CA -0.475 54.578 55.300 -0.411 0.000 0.928 1118 M CB 1.221 33.384 32.600 -0.728 0.000 1.429 1118 M HN -0.245 nan 8.290 nan 0.000 0.404 1119 K N 1.281 121.738 120.400 0.095 0.000 2.385 1119 K HA 0.530 4.850 4.320 0.000 0.000 0.248 1119 K C -0.478 176.244 176.600 0.203 0.000 0.955 1119 K CA -0.685 55.692 56.287 0.150 0.000 0.816 1119 K CB 2.369 34.941 32.500 0.120 0.000 1.250 1119 K HN 0.473 nan 8.250 nan 0.000 0.434 1120 T N 2.051 116.744 114.554 0.233 0.000 2.806 1120 T HA 0.268 4.618 4.350 0.000 0.000 0.290 1120 T C -1.755 173.103 174.700 0.264 0.000 0.966 1120 T CA -1.783 60.508 62.100 0.318 0.000 1.060 1120 T CB 0.601 69.707 68.868 0.398 0.000 0.927 1120 T HN 0.252 nan 8.240 nan 0.000 0.485 1121 P HA 0.254 nan 4.420 nan 0.000 0.253 1121 P C -0.283 177.161 177.300 0.241 0.000 1.260 1121 P CA 0.225 63.455 63.100 0.216 0.000 0.800 1121 P CB 0.453 32.249 31.700 0.161 0.000 1.162 1122 E N -0.077 120.304 120.200 0.300 0.000 2.408 1122 E HA 0.264 4.614 4.350 0.000 0.000 0.275 1122 E C -0.648 176.023 176.600 0.118 0.000 0.935 1122 E CA -0.894 55.613 56.400 0.178 0.000 0.775 1122 E CB 0.923 30.722 29.700 0.165 0.000 1.277 1122 E HN -0.129 nan 8.360 nan 0.000 0.455 1123 N N 1.841 120.536 118.700 -0.009 0.000 2.452 1123 N HA 0.259 4.999 4.740 0.000 0.000 0.266 1123 N C -0.126 175.422 175.510 0.064 0.000 1.175 1123 N CA 0.189 53.200 53.050 -0.065 0.000 0.945 1123 N CB 0.123 38.297 38.487 -0.522 0.000 1.063 1123 N HN 0.378 nan 8.380 nan 0.000 0.472 1124 I N -1.820 118.897 120.570 0.244 0.000 2.828 1124 I HA 0.538 4.708 4.170 0.000 0.000 0.302 1124 I C -0.663 175.559 176.117 0.175 0.000 1.101 1124 I CA -1.088 60.303 61.300 0.152 0.000 1.031 1124 I CB 1.930 39.990 38.000 0.101 0.000 1.231 1124 I HN -0.057 nan 8.210 nan 0.000 0.427 1125 M N 5.222 124.861 119.600 0.065 0.000 2.157 1125 M HA 0.544 5.024 4.480 0.000 0.000 0.354 1125 M C -0.745 175.473 176.300 -0.137 0.000 1.170 1125 M CA -0.333 54.898 55.300 -0.117 0.000 1.060 1125 M CB 1.088 33.569 32.600 -0.197 0.000 1.615 1125 M HN 0.566 nan 8.290 nan 0.000 0.460 1126 L N 3.493 124.593 121.223 -0.204 0.000 2.342 1126 L HA 0.673 5.013 4.340 0.000 0.000 0.271 1126 L C -1.089 175.645 176.870 -0.227 0.000 1.008 1126 L CA -0.604 54.233 54.840 -0.005 0.000 0.818 1126 L CB 1.769 43.926 42.059 0.164 0.000 1.296 1126 L HN 0.459 nan 8.230 nan 0.000 0.427 1127 F N 0.994 121.061 119.950 0.195 0.000 2.561 1127 F HA 0.788 5.315 4.527 0.000 0.000 0.321 1127 F C 0.004 175.839 175.800 0.059 0.000 1.065 1127 F CA -0.805 57.257 58.000 0.103 0.000 0.934 1127 F CB 1.910 41.029 39.000 0.199 0.000 1.215 1127 F HN 0.399 nan 8.300 nan 0.000 0.471 1128 R N 0.116 120.498 120.500 -0.197 0.000 2.663 1128 R HA 0.819 5.159 4.340 0.000 0.000 0.267 1128 R C -1.365 174.332 176.300 -1.006 0.000 1.038 1128 R CA -1.215 54.499 56.100 -0.643 0.000 0.886 1128 R CB 1.484 31.706 30.300 -0.131 0.000 1.249 1128 R HN 0.852 nan 8.270 nan 0.000 0.463 1129 G N 0.425 108.514 108.800 -1.185 0.000 2.454 1129 G HA2 0.603 4.563 3.960 0.000 0.000 0.329 1129 G HA3 0.603 4.563 3.960 0.000 0.000 0.329 1129 G C -1.328 173.355 174.900 -0.362 0.000 1.177 1129 G CA -0.449 44.245 45.100 -0.678 0.000 0.951 1129 G HN 0.590 nan 8.290 nan 0.000 0.485 1130 D N -0.439 119.791 120.400 -0.282 0.000 2.602 1130 D HA 0.267 4.907 4.640 0.000 0.000 0.236 1130 D C -1.113 175.143 176.300 -0.075 0.000 1.209 1130 D CA -0.413 53.469 54.000 -0.196 0.000 0.831 1130 D CB 2.880 43.443 40.800 -0.395 0.000 1.478 1130 D HN 0.222 nan 8.370 nan 0.000 0.438 1131 D N 0.185 120.589 120.400 0.007 0.000 2.388 1131 D HA 0.227 4.867 4.640 0.000 0.000 0.254 1131 D C -1.462 174.891 176.300 0.088 0.000 1.111 1131 D CA -1.594 52.434 54.000 0.047 0.000 0.993 1131 D CB 0.853 41.690 40.800 0.061 0.000 1.118 1131 D HN -0.075 nan 8.370 nan 0.000 0.502 1132 P HA -0.183 nan 4.420 nan 0.000 0.216 1132 P C 0.988 178.381 177.300 0.155 0.000 1.154 1132 P CA 2.032 65.210 63.100 0.131 0.000 0.865 1132 P CB 0.098 31.886 31.700 0.147 0.000 0.789 1133 A N -1.184 121.723 122.820 0.146 0.000 2.042 1133 A HA -0.284 4.036 4.320 0.000 0.000 0.222 1133 A C 2.189 179.854 177.584 0.136 0.000 1.167 1133 A CA 1.810 53.933 52.037 0.144 0.000 0.649 1133 A CB -2.024 17.049 19.000 0.121 0.000 0.809 1133 A HN 0.230 nan 8.150 nan 0.000 0.457 1134 Y N 0.451 120.755 120.300 0.006 0.000 2.193 1134 Y HA -0.174 4.376 4.550 0.000 0.000 0.285 1134 Y C 1.662 177.494 175.900 -0.112 0.000 1.166 1134 Y CA 1.945 60.016 58.100 -0.048 0.000 1.181 1134 Y CB -0.273 38.127 38.460 -0.099 0.000 0.976 1134 Y HN 0.252 nan 8.280 nan 0.000 0.520 1135 L N -0.030 121.036 121.223 -0.260 0.000 2.554 1135 L HA 0.255 4.595 4.340 0.000 0.000 0.226 1135 L C 0.881 177.801 176.870 0.083 0.000 1.137 1135 L CA 0.408 55.004 54.840 -0.405 0.000 0.863 1135 L CB -0.745 40.916 42.059 -0.663 0.000 0.985 1135 L HN 0.432 nan 8.230 nan 0.000 0.451 1136 G N -0.908 107.985 108.800 0.154 0.000 2.375 1136 G HA2 -0.149 3.811 3.960 0.000 0.000 0.663 1136 G HA3 -0.149 3.811 3.960 0.000 0.000 0.663 1136 G C 0.473 175.521 174.900 0.247 0.000 1.391 1136 G CA -0.220 45.028 45.100 0.247 0.000 0.949 1136 G HN 0.040 nan 8.290 nan 0.000 0.646 1137 T N -1.874 112.776 114.554 0.160 0.000 2.803 1137 T HA -0.163 4.187 4.350 0.000 0.000 0.269 1137 T C 2.019 176.780 174.700 0.103 0.000 1.052 1137 T CA 2.401 64.570 62.100 0.116 0.000 1.136 1137 T CB -0.459 68.454 68.868 0.075 0.000 0.864 1137 T HN 1.023 nan 8.240 nan 0.000 0.467 1138 E N 0.738 120.992 120.200 0.090 0.000 2.118 1138 E HA -0.148 4.202 4.350 0.000 0.000 0.195 1138 E C 1.581 178.106 176.600 -0.126 0.000 0.992 1138 E CA 1.178 57.544 56.400 -0.057 0.000 0.804 1138 E CB -0.747 28.855 29.700 -0.163 0.000 0.741 1138 E HN 0.625 nan 8.360 nan 0.000 0.458 1139 F N 1.309 121.293 119.950 0.057 0.000 2.743 1139 F HA 0.106 4.633 4.527 0.000 0.000 0.297 1139 F C 2.527 178.362 175.800 0.058 0.000 1.131 1139 F CA 0.457 58.495 58.000 0.064 0.000 1.426 1139 F CB -0.130 38.922 39.000 0.085 0.000 1.116 1139 F HN 0.004 nan 8.300 nan 0.000 0.583 1140 Q N 0.765 120.689 119.800 0.207 0.000 2.173 1140 Q HA -0.216 4.124 4.340 0.000 0.000 0.208 1140 Q C 0.638 176.698 176.000 0.101 0.000 0.989 1140 Q CA 1.745 57.631 55.803 0.139 0.000 0.872 1140 Q CB -0.017 28.783 28.738 0.103 0.000 0.909 1140 Q HN 0.289 nan 8.270 nan 0.000 0.420 1141 N N -1.210 117.535 118.700 0.074 0.000 2.365 1141 N HA 0.110 4.850 4.740 0.000 0.000 0.257 1141 N C -0.389 175.143 175.510 0.037 0.000 1.287 1141 N CA 0.148 53.228 53.050 0.049 0.000 0.882 1141 N CB 1.401 39.906 38.487 0.029 0.000 1.250 1141 N HN 0.062 nan 8.380 nan 0.000 0.507 1142 T N -0.288 114.299 114.554 0.056 0.000 2.987 1142 T HA 0.311 4.661 4.350 0.000 0.000 0.248 1142 T C 0.991 175.753 174.700 0.102 0.000 0.997 1142 T CA 0.003 62.125 62.100 0.036 0.000 1.013 1142 T CB 1.069 69.896 68.868 -0.068 0.000 1.077 1142 T HN 0.015 nan 8.240 nan 0.000 0.483 1143 L N 2.024 123.347 121.223 0.166 0.000 2.472 1143 L HA 0.351 4.691 4.340 0.000 0.000 0.260 1143 L C -0.553 176.376 176.870 0.099 0.000 1.209 1143 L CA -0.779 54.160 54.840 0.166 0.000 0.817 1143 L CB 0.132 42.303 42.059 0.188 0.000 1.106 1143 L HN 0.125 nan 8.230 nan 0.000 0.479 1144 L N 1.509 122.779 121.223 0.078 0.000 0.595 1144 L HA -0.244 4.096 4.340 0.000 0.000 0.356 1144 L C 0.057 176.952 176.870 0.041 0.000 1.004 1144 L CA 0.477 55.346 54.840 0.048 0.000 1.223 1144 L CB -0.722 41.362 42.059 0.041 0.000 0.049 1144 L HN 0.732 nan 8.230 nan 0.000 0.097 1145 N N 1.069 119.786 118.700 0.029 0.000 2.380 1145 N HA 0.163 4.903 4.740 0.000 0.000 0.255 1145 N C 0.414 175.935 175.510 0.018 0.000 1.158 1145 N CA 0.658 53.722 53.050 0.024 0.000 0.878 1145 N CB 0.460 38.960 38.487 0.021 0.000 1.138 1145 N HN 0.854 nan 8.380 nan 0.000 0.509 1146 S N 0.864 116.576 115.700 0.019 0.000 3.631 1146 S HA -0.230 4.240 4.470 0.000 0.000 0.366 1146 S C 0.559 175.165 174.600 0.011 0.000 0.993 1146 S CA 1.198 59.408 58.200 0.015 0.000 1.167 1146 S CB -2.116 61.093 63.200 0.015 0.000 0.909 1146 S HN 0.699 nan 8.310 nan 0.000 0.478 1147 N N -0.417 118.288 118.700 0.009 0.000 1.863 1147 N HA 0.226 4.966 4.740 0.000 0.000 0.226 1147 N C 0.953 176.465 175.510 0.002 0.000 1.421 1147 N CA 0.477 53.530 53.050 0.005 0.000 0.746 1147 N CB 0.088 38.578 38.487 0.005 0.000 1.059 1147 N HN 1.674 nan 8.380 nan 0.000 0.518 1148 G N 0.676 109.477 108.800 0.002 0.000 2.143 1148 G HA2 -0.139 3.821 3.960 0.000 0.000 0.175 1148 G HA3 -0.139 3.821 3.960 0.000 0.000 0.175 1148 G C -0.264 174.630 174.900 -0.011 0.000 1.004 1148 G CA 0.194 45.292 45.100 -0.003 0.000 0.671 1148 G HN 0.927 nan 8.290 nan 0.000 0.512 1149 T N -1.230 113.319 114.554 -0.008 0.000 2.916 1149 T HA 0.695 5.045 4.350 0.000 0.000 0.298 1149 T C -0.027 174.668 174.700 -0.009 0.000 1.031 1149 T CA -0.377 61.712 62.100 -0.018 0.000 0.993 1149 T CB 2.242 71.100 68.868 -0.016 0.000 1.045 1149 T HN 1.509 nan 8.240 nan 0.000 0.454 1150 I N 0.294 120.849 120.570 -0.026 0.000 2.519 1150 I HA 0.515 4.685 4.170 0.000 0.000 0.287 1150 I C 0.213 176.349 176.117 0.031 0.000 1.047 1150 I CA -0.688 60.615 61.300 0.004 0.000 1.381 1150 I CB 0.143 38.127 38.000 -0.028 0.000 1.417 1150 I HN 0.712 nan 8.210 nan 0.000 0.540 1151 N N 4.202 122.950 118.700 0.080 0.000 2.427 1151 N HA 0.004 4.744 4.740 0.000 0.000 0.269 1151 N C 0.824 176.427 175.510 0.155 0.000 1.235 1151 N CA 0.198 53.306 53.050 0.097 0.000 0.934 1151 N CB 0.579 39.126 38.487 0.099 0.000 1.121 1151 N HN 0.801 nan 8.380 nan 0.000 0.480 1152 K N 1.949 122.432 120.400 0.139 0.000 2.209 1152 K HA -0.127 4.193 4.320 0.000 0.000 0.204 1152 K C 0.936 177.673 176.600 0.229 0.000 1.048 1152 K CA 1.406 57.829 56.287 0.227 0.000 0.940 1152 K CB 0.114 32.713 32.500 0.166 0.000 0.729 1152 K HN 0.596 nan 8.250 nan 0.000 0.451 1153 T N 0.255 114.898 114.554 0.148 0.000 2.821 1153 T HA -0.080 4.270 4.350 0.000 0.000 0.267 1153 T C 1.770 176.553 174.700 0.139 0.000 1.046 1153 T CA 1.202 63.368 62.100 0.111 0.000 1.139 1153 T CB -0.114 68.795 68.868 0.068 0.000 0.871 1153 T HN 0.374 nan 8.240 nan 0.000 0.454 1154 A N 0.966 123.900 122.820 0.191 0.000 1.930 1154 A HA 0.115 4.435 4.320 0.000 0.000 0.215 1154 A C 1.946 179.783 177.584 0.422 0.000 1.176 1154 A CA 0.743 52.950 52.037 0.282 0.000 0.632 1154 A CB -0.830 18.342 19.000 0.287 0.000 0.819 1154 A HN 0.437 nan 8.150 nan 0.000 0.445 1155 F N 1.389 121.446 119.950 0.178 0.000 2.126 1155 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 1155 F C 2.095 177.964 175.800 0.115 0.000 1.096 1155 F CA 2.067 60.139 58.000 0.120 0.000 1.255 1155 F CB -0.163 38.878 39.000 0.068 0.000 0.997 1155 F HN 0.226 nan 8.300 nan 0.000 0.479 1156 E N 0.681 120.850 120.200 -0.051 0.000 2.153 1156 E HA -0.181 4.169 4.350 0.000 0.000 0.194 1156 E C 2.153 178.709 176.600 -0.073 0.000 0.988 1156 E CA 1.146 57.443 56.400 -0.170 0.000 0.811 1156 E CB -0.324 29.357 29.700 -0.032 0.000 0.746 1156 E HN 0.533 nan 8.360 nan 0.000 0.466 1157 K N 0.483 120.936 120.400 0.088 0.000 2.062 1157 K HA -0.002 4.318 4.320 0.000 0.000 0.205 1157 K C 2.174 178.928 176.600 0.257 0.000 1.051 1157 K CA 1.007 57.402 56.287 0.180 0.000 0.941 1157 K CB -0.068 32.574 32.500 0.236 0.000 0.719 1157 K HN 0.017 nan 8.250 nan 0.000 0.440 1158 A N 2.155 125.118 122.820 0.238 0.000 1.898 1158 A HA -0.204 4.116 4.320 0.000 0.000 0.216 1158 A C 2.091 179.682 177.584 0.011 0.000 1.181 1158 A CA 1.584 53.608 52.037 -0.022 0.000 0.620 1158 A CB -0.357 18.486 19.000 -0.262 0.000 0.819 1158 A HN 0.233 nan 8.150 nan 0.000 0.442 1159 K N -0.125 120.172 120.400 -0.173 0.000 1.985 1159 K HA -0.112 4.208 4.320 0.000 0.000 0.210 1159 K C 2.112 178.645 176.600 -0.111 0.000 1.047 1159 K CA 1.425 57.584 56.287 -0.212 0.000 0.932 1159 K CB -0.413 31.823 32.500 -0.440 0.000 0.716 1159 K HN 0.312 nan 8.250 nan 0.000 0.439 1160 A N 1.351 124.107 122.820 -0.107 0.000 2.024 1160 A HA -0.193 4.127 4.320 0.000 0.000 0.220 1160 A C 2.029 179.540 177.584 -0.122 0.000 1.164 1160 A CA 1.789 53.772 52.037 -0.090 0.000 0.643 1160 A CB -0.420 18.540 19.000 -0.067 0.000 0.806 1160 A HN 0.459 nan 8.150 nan 0.000 0.451 1161 K N -2.006 118.301 120.400 -0.154 0.000 2.137 1161 K HA 0.034 4.354 4.320 0.000 0.000 0.202 1161 K C 0.956 177.185 176.600 -0.618 0.000 1.052 1161 K CA 1.237 57.290 56.287 -0.390 0.000 0.961 1161 K CB -0.077 32.140 32.500 -0.472 0.000 0.741 1161 K HN 0.446 nan 8.250 nan 0.000 0.452 1162 F N 0.232 120.104 119.950 -0.130 0.000 2.712 1162 F HA 0.194 4.721 4.527 0.000 0.000 0.297 1162 F C 0.354 176.064 175.800 -0.150 0.000 1.114 1162 F CA -0.834 57.079 58.000 -0.145 0.000 1.305 1162 F CB 0.165 39.073 39.000 -0.153 0.000 1.086 1162 F HN -0.095 nan 8.300 nan 0.000 0.599 1163 L N 2.278 123.512 121.223 0.017 0.000 2.540 1163 L HA 0.079 4.419 4.340 0.000 0.000 0.276 1163 L C 0.627 177.444 176.870 -0.089 0.000 1.212 1163 L CA 0.084 54.898 54.840 -0.042 0.000 0.893 1163 L CB -0.228 41.801 42.059 -0.050 0.000 1.138 1163 L HN 0.328 nan 8.230 nan 0.000 0.491 1164 N N 2.420 121.029 118.700 -0.153 0.000 2.747 1164 N HA -0.214 4.526 4.740 0.000 0.000 0.249 1164 N C -0.783 174.605 175.510 -0.204 0.000 1.107 1164 N CA 0.960 53.919 53.050 -0.152 0.000 0.707 1164 N CB -0.929 37.576 38.487 0.029 0.000 1.054 1164 N HN 0.674 nan 8.380 nan 0.000 0.555 1165 K N -0.004 120.159 120.400 -0.396 0.000 2.477 1165 K HA 0.369 4.689 4.320 0.000 0.000 0.255 1165 K C -0.932 175.551 176.600 -0.196 0.000 0.952 1165 K CA -0.859 55.322 56.287 -0.177 0.000 0.826 1165 K CB 1.588 34.022 32.500 -0.109 0.000 1.331 1165 K HN -0.158 nan 8.250 nan 0.000 0.437 1166 D N 1.539 121.950 120.400 0.019 0.000 2.341 1166 D HA 0.189 4.829 4.640 0.000 0.000 0.245 1166 D C -0.443 175.768 176.300 -0.148 0.000 1.106 1166 D CA 0.067 54.069 54.000 0.004 0.000 0.905 1166 D CB 0.975 41.795 40.800 0.033 0.000 1.202 1166 D HN 0.269 nan 8.370 nan 0.000 0.426 1167 R N 1.725 122.027 120.500 -0.331 0.000 2.575 1167 R HA 0.470 4.810 4.340 0.000 0.000 0.293 1167 R C -1.658 174.301 176.300 -0.567 0.000 0.983 1167 R CA -0.859 54.973 56.100 -0.447 0.000 0.887 1167 R CB 0.947 30.910 30.300 -0.562 0.000 1.184 1167 R HN 0.284 nan 8.270 nan 0.000 0.445 1168 L N 3.125 124.096 121.223 -0.420 0.000 2.282 1168 L HA 0.498 4.838 4.340 0.000 0.000 0.288 1168 L C -0.980 175.580 176.870 -0.517 0.000 1.033 1168 L CA -0.164 54.397 54.840 -0.465 0.000 0.807 1168 L CB 1.526 43.286 42.059 -0.498 0.000 1.209 1168 L HN 0.680 nan 8.230 nan 0.000 0.423 1169 E N 3.207 123.167 120.200 -0.400 0.000 2.145 1169 E HA 0.246 4.596 4.350 0.000 0.000 0.270 1169 E C -0.506 175.899 176.600 -0.325 0.000 0.906 1169 E CA -0.147 56.101 56.400 -0.253 0.000 0.761 1169 E CB 0.789 30.517 29.700 0.046 0.000 1.116 1169 E HN 0.551 nan 8.360 nan 0.000 0.408 1170 Y N 2.302 122.541 120.300 -0.101 0.000 2.314 1170 Y HA 0.195 4.745 4.550 0.000 0.000 0.293 1170 Y C 1.509 177.384 175.900 -0.041 0.000 1.129 1170 Y CA 1.096 59.142 58.100 -0.090 0.000 1.201 1170 Y CB -0.258 38.195 38.460 -0.012 0.000 0.999 1170 Y HN 0.554 nan 8.280 nan 0.000 0.541 1171 G N -1.678 107.208 108.800 0.145 0.000 2.588 1171 G HA2 0.270 4.230 3.960 0.000 0.000 0.281 1171 G HA3 0.270 4.230 3.960 0.000 0.000 0.281 1171 G C -1.184 173.712 174.900 -0.007 0.000 1.236 1171 G CA -0.547 44.615 45.100 0.103 0.000 0.969 1171 G HN 0.049 nan 8.290 nan 0.000 0.504 1172 Y N -1.173 119.227 120.300 0.166 0.000 2.314 1172 Y HA 0.379 4.929 4.550 0.000 0.000 0.334 1172 Y C 0.847 176.803 175.900 0.093 0.000 1.266 1172 Y CA 0.160 58.298 58.100 0.063 0.000 1.391 1172 Y CB 0.900 39.310 38.460 -0.083 0.000 1.306 1172 Y HN 0.116 nan 8.280 nan 0.000 0.558 1173 I N 1.651 122.326 120.570 0.176 0.000 2.382 1173 I HA 0.205 4.375 4.170 0.000 0.000 0.285 1173 I C -0.580 175.618 176.117 0.135 0.000 1.007 1173 I CA -0.348 61.015 61.300 0.105 0.000 1.142 1173 I CB 1.019 38.962 38.000 -0.094 0.000 1.289 1173 I HN 0.471 nan 8.210 nan 0.000 0.453 1174 S N 4.281 120.111 115.700 0.216 0.000 2.513 1174 S HA 0.530 5.000 4.470 0.000 0.000 0.276 1174 S C 0.287 175.019 174.600 0.220 0.000 1.254 1174 S CA -0.505 57.838 58.200 0.238 0.000 1.053 1174 S CB 1.046 64.423 63.200 0.296 0.000 0.958 1174 S HN 0.787 nan 8.310 nan 0.000 0.491 1175 T N -0.269 114.426 114.554 0.234 0.000 2.716 1175 T HA 0.774 5.124 4.350 0.000 0.000 0.286 1175 T C -0.517 174.388 174.700 0.342 0.000 1.052 1175 T CA -0.824 61.457 62.100 0.302 0.000 1.024 1175 T CB 1.754 70.778 68.868 0.260 0.000 1.349 1175 T HN 0.416 nan 8.240 nan 0.000 0.525 1176 S N -0.948 115.013 115.700 0.436 0.000 2.549 1176 S HA 0.518 4.988 4.470 0.000 0.000 0.280 1176 S C 0.816 175.672 174.600 0.427 0.000 1.109 1176 S CA -0.973 57.441 58.200 0.357 0.000 0.905 1176 S CB 1.139 64.493 63.200 0.256 0.000 1.081 1176 S HN 0.721 nan 8.310 nan 0.000 0.477 1177 L N 2.255 123.677 121.223 0.331 0.000 2.265 1177 L HA 0.081 4.421 4.340 0.000 0.000 0.215 1177 L C 0.642 177.756 176.870 0.406 0.000 1.117 1177 L CA 1.044 56.095 54.840 0.351 0.000 0.782 1177 L CB -0.256 41.859 42.059 0.095 0.000 0.914 1177 L HN 0.530 nan 8.230 nan 0.000 0.441 1178 M N -1.949 117.772 119.600 0.201 0.000 2.667 1178 M HA 0.228 4.708 4.480 0.000 0.000 0.286 1178 M C -0.498 175.591 176.300 -0.352 0.000 1.270 1178 M CA -0.689 54.523 55.300 -0.146 0.000 0.826 1178 M CB 1.732 34.269 32.600 -0.105 0.000 1.743 1178 M HN -0.277 nan 8.290 nan 0.000 0.460 1179 N N 2.184 120.453 118.700 -0.719 0.000 2.895 1179 N HA 0.240 4.980 4.740 0.000 0.000 0.277 1179 N C -1.022 174.371 175.510 -0.194 0.000 1.185 1179 N CA -0.180 52.669 53.050 -0.335 0.000 1.106 1179 N CB -0.262 37.981 38.487 -0.407 0.000 1.422 1179 N HN 0.519 nan 8.380 nan 0.000 0.521 1180 V N 0.536 120.242 119.914 -0.347 0.000 3.133 1180 V HA 0.207 4.327 4.120 0.000 0.000 0.305 1180 V C 1.528 177.372 176.094 -0.416 0.000 1.084 1180 V CA -0.403 61.654 62.300 -0.406 0.000 1.089 1180 V CB 0.741 32.300 31.823 -0.440 0.000 1.073 1180 V HN 0.370 nan 8.190 nan 0.000 0.477 1181 S N 0.476 116.023 115.700 -0.254 0.000 2.387 1181 S HA -0.282 4.188 4.470 0.000 0.000 0.230 1181 S C 1.738 176.237 174.600 -0.168 0.000 1.035 1181 S CA 2.091 60.195 58.200 -0.160 0.000 1.014 1181 S CB -0.612 62.521 63.200 -0.110 0.000 0.836 1181 S HN 0.990 nan 8.310 nan 0.000 0.466 1182 Q N 0.073 119.699 119.800 -0.289 0.000 2.325 1182 Q HA -0.159 4.181 4.340 0.000 0.000 0.211 1182 Q C 0.000 175.990 176.000 -0.017 0.000 0.988 1182 Q CA 1.137 56.818 55.803 -0.203 0.000 0.887 1182 Q CB -0.192 28.374 28.738 -0.287 0.000 0.915 1182 Q HN 0.473 nan 8.270 nan 0.000 0.440 1183 F N 0.952 120.895 119.950 -0.012 0.000 2.913 1183 F HA 0.332 4.859 4.527 0.000 0.000 0.306 1183 F C 0.445 176.233 175.800 -0.019 0.000 1.205 1183 F CA -0.929 57.062 58.000 -0.015 0.000 1.359 1183 F CB -1.001 37.988 39.000 -0.019 0.000 1.260 1183 F HN 0.008 nan 8.300 nan 0.000 0.545 1184 A N 0.667 123.564 122.820 0.129 0.000 2.666 1184 A HA 0.334 4.654 4.320 0.000 0.000 0.289 1184 A C 1.667 179.288 177.584 0.062 0.000 1.478 1184 A CA 0.683 52.759 52.037 0.065 0.000 1.079 1184 A CB -1.270 17.753 19.000 0.039 0.000 1.015 1184 A HN 1.004 nan 8.150 nan 0.000 0.582 1185 G N 2.128 110.961 108.800 0.055 0.000 2.379 1185 G HA2 -0.285 3.675 3.960 0.000 0.000 0.297 1185 G HA3 -0.285 3.675 3.960 0.000 0.000 0.297 1185 G C 0.385 175.302 174.900 0.029 0.000 1.004 1185 G CA 0.318 45.438 45.100 0.033 0.000 0.921 1185 G HN 0.799 nan 8.290 nan 0.000 0.511 1186 R N -0.196 120.328 120.500 0.040 0.000 2.590 1186 R HA 0.134 4.474 4.340 0.000 0.000 0.274 1186 R C -0.688 175.600 176.300 -0.020 0.000 1.061 1186 R CA -1.395 54.711 56.100 0.010 0.000 1.081 1186 R CB 0.483 30.777 30.300 -0.010 0.000 0.984 1186 R HN 0.226 nan 8.270 nan 0.000 0.448 1187 P HA -0.063 nan 4.420 nan 0.000 0.222 1187 P C 0.166 177.433 177.300 -0.054 0.000 1.147 1187 P CA 1.283 64.368 63.100 -0.025 0.000 0.790 1187 P CB 0.473 32.174 31.700 0.002 0.000 0.780 1188 I N 0.584 121.102 120.570 -0.087 0.000 2.466 1188 I HA 0.317 4.487 4.170 0.000 0.000 0.289 1188 I C -0.244 175.740 176.117 -0.222 0.000 1.026 1188 I CA -1.067 60.151 61.300 -0.137 0.000 1.078 1188 I CB 2.300 40.217 38.000 -0.137 0.000 1.249 1188 I HN -0.289 nan 8.210 nan 0.000 0.429 1189 I N 4.829 125.272 120.570 -0.212 0.000 2.389 1189 I HA 0.343 4.513 4.170 0.000 0.000 0.288 1189 I C -0.005 175.933 176.117 -0.299 0.000 0.999 1189 I CA -0.312 60.835 61.300 -0.255 0.000 1.129 1189 I CB 1.686 39.608 38.000 -0.129 0.000 1.288 1189 I HN 0.487 nan 8.210 nan 0.000 0.444 1190 T N 6.707 120.997 114.554 -0.440 0.000 2.824 1190 T HA 0.426 4.776 4.350 0.000 0.000 0.280 1190 T C 0.061 174.378 174.700 -0.639 0.000 0.995 1190 T CA -0.738 60.991 62.100 -0.618 0.000 1.009 1190 T CB 1.438 69.736 68.868 -0.951 0.000 0.955 1190 T HN 0.337 nan 8.240 nan 0.000 0.452 1191 K N 2.830 122.843 120.400 -0.645 0.000 2.425 1191 K HA 0.422 4.742 4.320 0.000 0.000 0.259 1191 K C -1.174 175.049 176.600 -0.628 0.000 0.978 1191 K CA -0.501 55.404 56.287 -0.636 0.000 0.883 1191 K CB 1.054 33.275 32.500 -0.466 0.000 1.110 1191 K HN 0.405 nan 8.250 nan 0.000 0.436 1192 F N 2.090 121.790 119.950 -0.417 0.000 2.408 1192 F HA 0.283 4.810 4.527 0.000 0.000 0.344 1192 F C 0.670 176.258 175.800 -0.355 0.000 1.112 1192 F CA -0.695 57.096 58.000 -0.348 0.000 1.096 1192 F CB 1.144 39.964 39.000 -0.300 0.000 1.129 1192 F HN 0.110 nan 8.300 nan 0.000 0.486 1193 K N 3.369 123.639 120.400 -0.216 0.000 2.266 1193 K HA 0.452 4.772 4.320 0.000 0.000 0.274 1193 K C -1.116 175.339 176.600 -0.243 0.000 1.090 1193 K CA -0.407 55.510 56.287 -0.616 0.000 0.925 1193 K CB 1.143 32.927 32.500 -1.193 0.000 1.225 1193 K HN 0.330 nan 8.250 nan 0.000 0.458 1194 V N 3.028 122.975 119.914 0.054 0.000 2.347 1194 V HA 0.290 4.410 4.120 0.000 0.000 0.280 1194 V C 0.378 176.700 176.094 0.380 0.000 1.021 1194 V CA -0.979 61.438 62.300 0.195 0.000 0.847 1194 V CB 1.133 33.038 31.823 0.136 0.000 0.990 1194 V HN 0.820 nan 8.190 nan 0.000 0.444 1195 A N 4.579 127.602 122.820 0.339 0.000 2.386 1195 A HA 0.365 4.685 4.320 0.000 0.000 0.248 1195 A C 0.464 178.135 177.584 0.144 0.000 1.082 1195 A CA -0.253 51.924 52.037 0.234 0.000 0.789 1195 A CB 0.163 19.267 19.000 0.172 0.000 1.025 1195 A HN 0.877 nan 8.150 nan 0.000 0.490 1196 K N 0.412 120.862 120.400 0.083 0.000 2.524 1196 K HA 0.258 4.578 4.320 0.000 0.000 0.279 1196 K C 1.209 177.865 176.600 0.093 0.000 0.993 1196 K CA 1.262 57.605 56.287 0.093 0.000 1.030 1196 K CB -0.156 32.375 32.500 0.052 0.000 0.891 1196 K HN 1.654 nan 8.250 nan 0.000 0.488 1197 G N 2.041 110.907 108.800 0.110 0.000 2.217 1197 G HA2 -0.257 3.703 3.960 0.000 0.000 0.246 1197 G HA3 -0.257 3.703 3.960 0.000 0.000 0.246 1197 G C -0.076 174.879 174.900 0.093 0.000 0.990 1197 G CA 0.274 45.429 45.100 0.092 0.000 0.627 1197 G HN 0.648 nan 8.290 nan 0.000 0.522 1198 S N 0.863 116.625 115.700 0.104 0.000 2.585 1198 S HA 0.424 4.894 4.470 0.000 0.000 0.273 1198 S C 0.546 175.204 174.600 0.097 0.000 1.339 1198 S CA -0.184 58.067 58.200 0.085 0.000 1.028 1198 S CB 1.026 64.278 63.200 0.085 0.000 0.906 1198 S HN 0.451 nan 8.310 nan 0.000 0.528 1199 K N 1.682 122.115 120.400 0.055 0.000 2.412 1199 K HA 0.447 4.767 4.320 0.000 0.000 0.284 1199 K C -0.346 176.319 176.600 0.108 0.000 1.046 1199 K CA 0.044 56.385 56.287 0.089 0.000 0.999 1199 K CB 0.388 32.864 32.500 -0.040 0.000 0.941 1199 K HN 0.650 nan 8.250 nan 0.000 0.474 1200 A N 2.128 125.113 122.820 0.274 0.000 2.530 1200 A HA 0.547 4.867 4.320 0.000 0.000 0.297 1200 A C -0.754 177.026 177.584 0.326 0.000 1.059 1200 A CA -0.649 51.573 52.037 0.308 0.000 0.782 1200 A CB 1.478 20.629 19.000 0.251 0.000 1.301 1200 A HN 0.698 nan 8.150 nan 0.000 0.394 1201 G N 0.410 109.410 108.800 0.332 0.000 2.530 1201 G HA2 0.526 4.486 3.960 0.000 0.000 0.316 1201 G HA3 0.526 4.486 3.960 0.000 0.000 0.316 1201 G C -1.138 173.947 174.900 0.307 0.000 1.298 1201 G CA -0.494 44.714 45.100 0.180 0.000 0.948 1201 G HN 0.947 nan 8.290 nan 0.000 0.486 1202 Y N 4.443 124.940 120.300 0.327 0.000 2.556 1202 Y HA 0.344 4.894 4.550 0.000 0.000 0.352 1202 Y C 1.341 177.316 175.900 0.126 0.000 1.006 1202 Y CA -1.021 57.215 58.100 0.227 0.000 1.277 1202 Y CB 0.601 39.185 38.460 0.207 0.000 1.136 1202 Y HN 0.508 nan 8.280 nan 0.000 0.523 1203 I N 1.045 121.471 120.570 -0.240 0.000 4.018 1203 I HA 0.111 4.281 4.170 0.000 0.000 0.337 1203 I C 1.625 177.492 176.117 -0.416 0.000 1.327 1203 I CA 0.136 61.275 61.300 -0.269 0.000 1.100 1203 I CB 0.089 38.018 38.000 -0.118 0.000 1.025 1203 I HN 0.460 nan 8.210 nan 0.000 0.396 1204 D N 4.253 124.246 120.400 -0.679 0.000 2.133 1204 D HA -0.187 4.453 4.640 0.000 0.000 0.192 1204 D C -0.351 175.695 176.300 -0.423 0.000 1.001 1204 D CA 2.231 55.897 54.000 -0.557 0.000 0.844 1204 D CB -0.976 39.356 40.800 -0.780 0.000 0.944 1204 D HN 0.325 nan 8.370 nan 0.000 0.447 1205 P HA 0.087 nan 4.420 nan 0.000 0.245 1205 P C 1.819 178.862 177.300 -0.428 0.000 1.206 1205 P CA 0.329 63.188 63.100 -0.403 0.000 0.781 1205 P CB 0.063 31.524 31.700 -0.398 0.000 0.994 1206 I N -1.183 119.124 120.570 -0.439 0.000 2.703 1206 I HA 0.024 4.194 4.170 0.000 0.000 0.259 1206 I C 1.201 177.237 176.117 -0.134 0.000 1.151 1206 I CA 0.652 61.795 61.300 -0.262 0.000 1.470 1206 I CB 0.072 37.955 38.000 -0.194 0.000 1.112 1206 I HN -0.044 nan 8.210 nan 0.000 0.437 1207 S N -0.128 115.487 115.700 -0.142 0.000 2.538 1207 S HA 0.608 5.078 4.470 0.000 0.000 0.288 1207 S C 0.607 175.102 174.600 -0.175 0.000 1.108 1207 S CA -0.367 57.778 58.200 -0.092 0.000 0.971 1207 S CB 1.865 65.065 63.200 -0.000 0.000 1.041 1207 S HN 0.184 nan 8.310 nan 0.000 0.483 1208 A N 3.462 126.112 122.820 -0.284 0.000 2.125 1208 A HA 0.148 4.468 4.320 0.000 0.000 0.219 1208 A C 0.736 177.896 177.584 -0.706 0.000 1.156 1208 A CA 1.143 52.864 52.037 -0.527 0.000 0.671 1208 A CB -0.557 18.014 19.000 -0.716 0.000 0.794 1208 A HN 0.766 nan 8.150 nan 0.000 0.459 1209 F N -0.512 119.404 119.950 -0.056 0.000 2.664 1209 F HA 0.486 5.013 4.527 0.000 0.000 0.303 1209 F C 1.302 177.069 175.800 -0.056 0.000 1.092 1209 F CA -0.438 57.529 58.000 -0.055 0.000 1.305 1209 F CB -0.251 38.717 39.000 -0.053 0.000 1.054 1209 F HN 0.171 nan 8.300 nan 0.000 0.565 1210 A N 0.492 123.319 122.820 0.012 0.000 2.366 1210 A HA 0.572 4.892 4.320 0.000 0.000 0.249 1210 A C 0.991 178.559 177.584 -0.027 0.000 1.084 1210 A CA 0.146 52.181 52.037 -0.003 0.000 0.794 1210 A CB -0.242 18.712 19.000 -0.077 0.000 1.034 1210 A HN 0.312 nan 8.150 nan 0.000 0.491 1211 G N -0.473 108.324 108.800 -0.006 0.000 2.572 1211 G HA2 0.422 4.382 3.960 0.000 0.000 0.261 1211 G HA3 0.422 4.382 3.960 0.000 0.000 0.261 1211 G C 0.142 174.997 174.900 -0.074 0.000 1.197 1211 G CA -0.384 44.700 45.100 -0.026 0.000 0.870 1211 G HN 0.944 nan 8.290 nan 0.000 0.548 1212 Q N -0.065 119.677 119.800 -0.097 0.000 2.247 1212 Q HA 0.135 4.475 4.340 0.000 0.000 0.288 1212 Q C 0.623 176.583 176.000 -0.066 0.000 1.079 1212 Q CA 0.006 55.750 55.803 -0.099 0.000 0.932 1212 Q CB -0.159 28.506 28.738 -0.123 0.000 1.133 1212 Q HN 0.510 nan 8.270 nan 0.000 0.377 1213 L N 2.562 123.760 121.223 -0.041 0.000 3.843 1213 L HA -0.272 4.068 4.340 0.000 0.000 0.411 1213 L C 0.166 177.082 176.870 0.077 0.000 1.205 1213 L CA 0.549 55.443 54.840 0.089 0.000 0.945 1213 L CB -1.650 40.487 42.059 0.130 0.000 1.929 1213 L HN 0.740 nan 8.230 nan 0.000 0.934 1214 E N 1.281 121.445 120.200 -0.060 0.000 2.417 1214 E HA 0.156 4.506 4.350 0.000 0.000 0.261 1214 E C 0.157 176.796 176.600 0.064 0.000 1.000 1214 E CA 0.009 56.423 56.400 0.025 0.000 0.919 1214 E CB 0.513 30.216 29.700 0.005 0.000 0.955 1214 E HN 0.120 nan 8.360 nan 0.000 0.455 1215 M N 5.484 125.204 119.600 0.200 0.000 2.125 1215 M HA 0.256 4.736 4.480 0.000 0.000 0.321 1215 M C -0.924 175.503 176.300 0.212 0.000 0.983 1215 M CA -0.998 54.461 55.300 0.264 0.000 0.934 1215 M CB 1.086 33.889 32.600 0.339 0.000 1.542 1215 M HN 0.504 nan 8.290 nan 0.000 0.424 1216 L N 5.120 126.464 121.223 0.202 0.000 2.307 1216 L HA 0.618 4.958 4.340 0.000 0.000 0.282 1216 L C -1.250 175.796 176.870 0.293 0.000 1.051 1216 L CA -0.101 54.860 54.840 0.202 0.000 0.804 1216 L CB 0.858 42.984 42.059 0.112 0.000 1.197 1216 L HN 0.632 nan 8.230 nan 0.000 0.431 1217 L N 6.493 127.803 121.223 0.145 0.000 2.334 1217 L HA 0.615 4.955 4.340 0.000 0.000 0.273 1217 L C -2.064 174.680 176.870 -0.210 0.000 1.013 1217 L CA -2.050 52.748 54.840 -0.071 0.000 0.816 1217 L CB 1.778 43.741 42.059 -0.159 0.000 1.278 1217 L HN 0.523 nan 8.230 nan 0.000 0.431 1218 P HA 0.025 nan 4.420 nan 0.000 0.269 1218 P C -0.990 176.160 177.300 -0.251 0.000 1.217 1218 P CA -0.299 62.405 63.100 -0.660 0.000 0.783 1218 P CB 0.462 31.638 31.700 -0.874 0.000 0.898 1219 R N 0.749 121.055 120.500 -0.323 0.000 2.649 1219 R HA 0.166 4.506 4.340 0.000 0.000 0.270 1219 R C -0.066 176.170 176.300 -0.107 0.000 1.105 1219 R CA -0.433 55.429 56.100 -0.396 0.000 1.193 1219 R CB -0.514 29.297 30.300 -0.815 0.000 1.120 1219 R HN 0.513 nan 8.270 nan 0.000 0.561 1220 H N -1.470 117.511 119.070 -0.149 0.000 2.770 1220 H HA -0.143 4.413 4.556 0.000 0.000 0.309 1220 H C -1.155 174.107 175.328 -0.110 0.000 1.206 1220 H CA 1.009 57.002 56.048 -0.091 0.000 1.147 1220 H CB -1.126 28.611 29.762 -0.042 0.000 1.422 1220 H HN 0.611 nan 8.280 nan 0.000 0.420 1221 S N -0.051 115.590 115.700 -0.097 0.000 2.578 1221 S HA 0.557 5.027 4.470 0.000 0.000 0.283 1221 S C 0.376 174.926 174.600 -0.083 0.000 1.195 1221 S CA -0.390 57.767 58.200 -0.072 0.000 1.050 1221 S CB 1.901 65.054 63.200 -0.078 0.000 1.012 1221 S HN 0.353 nan 8.310 nan 0.000 0.511 1222 T N 3.049 117.572 114.554 -0.051 0.000 2.855 1222 T HA 0.642 4.992 4.350 0.000 0.000 0.281 1222 T C -1.176 173.551 174.700 0.045 0.000 1.007 1222 T CA -0.454 61.587 62.100 -0.097 0.000 1.009 1222 T CB 0.598 69.415 68.868 -0.086 0.000 0.983 1222 T HN 0.586 nan 8.240 nan 0.000 0.455 1223 Y N -0.260 120.060 120.300 0.032 0.000 2.562 1223 Y HA 0.734 5.284 4.550 0.000 0.000 0.345 1223 Y C -0.876 175.111 175.900 0.145 0.000 1.045 1223 Y CA -1.532 56.627 58.100 0.100 0.000 1.028 1223 Y CB 1.040 39.600 38.460 0.166 0.000 1.297 1223 Y HN 0.692 nan 8.280 nan 0.000 0.463 1224 H N 2.327 121.531 119.070 0.223 0.000 2.476 1224 H HA 0.556 5.112 4.556 0.000 0.000 0.328 1224 H C -1.022 174.411 175.328 0.176 0.000 1.073 1224 H CA -0.827 55.297 56.048 0.127 0.000 1.229 1224 H CB 0.944 30.749 29.762 0.072 0.000 1.432 1224 H HN 0.794 nan 8.280 nan 0.000 0.477 1225 I N 5.603 126.069 120.570 -0.174 0.000 2.363 1225 I HA -0.007 4.163 4.170 0.000 0.000 0.292 1225 I C 0.226 176.261 176.117 -0.138 0.000 1.075 1225 I CA 0.070 61.327 61.300 -0.071 0.000 1.333 1225 I CB 0.908 38.895 38.000 -0.021 0.000 1.415 1225 I HN 0.764 nan 8.210 nan 0.000 0.502 1226 D N 3.938 124.338 120.400 0.001 0.000 2.277 1226 D HA 0.026 4.666 4.640 0.000 0.000 0.209 1226 D C 0.419 176.729 176.300 0.017 0.000 0.970 1226 D CA 1.020 55.051 54.000 0.052 0.000 0.874 1226 D CB 0.627 41.475 40.800 0.080 0.000 0.982 1226 D HN 0.526 nan 8.370 nan 0.000 0.504 1227 D N -0.186 120.210 120.400 -0.005 0.000 2.859 1227 D HA 0.302 4.942 4.640 0.000 0.000 0.223 1227 D C -1.305 175.000 176.300 0.009 0.000 1.218 1227 D CA -0.323 53.679 54.000 0.004 0.000 0.850 1227 D CB 2.088 42.890 40.800 0.004 0.000 1.656 1227 D HN -0.197 nan 8.370 nan 0.000 0.484 1228 M N 3.830 123.459 119.600 0.049 0.000 2.165 1228 M HA 0.368 4.848 4.480 0.000 0.000 0.283 1228 M C -0.468 175.997 176.300 0.274 0.000 0.978 1228 M CA -0.582 54.792 55.300 0.122 0.000 0.948 1228 M CB 2.530 35.183 32.600 0.089 0.000 1.599 1228 M HN 0.362 nan 8.290 nan 0.000 0.450 1229 R N 2.574 123.222 120.500 0.248 0.000 2.831 1229 R HA 0.865 5.205 4.340 0.000 0.000 0.266 1229 R C -1.800 174.460 176.300 -0.066 0.000 1.051 1229 R CA -1.066 55.166 56.100 0.219 0.000 0.943 1229 R CB 1.611 31.971 30.300 0.099 0.000 1.228 1229 R HN 0.585 nan 8.270 nan 0.000 0.467 1230 L N 1.611 122.698 121.223 -0.227 0.000 2.343 1230 L HA 0.392 4.732 4.340 0.000 0.000 0.275 1230 L C 0.617 177.395 176.870 -0.152 0.000 1.056 1230 L CA -0.992 53.654 54.840 -0.325 0.000 0.804 1230 L CB 1.840 43.640 42.059 -0.432 0.000 1.203 1230 L HN 0.930 nan 8.230 nan 0.000 0.440 1231 S N 0.141 115.763 115.700 -0.131 0.000 2.606 1231 S HA -0.018 4.452 4.470 0.000 0.000 0.257 1231 S C 1.339 175.900 174.600 -0.065 0.000 1.327 1231 S CA 0.026 58.181 58.200 -0.076 0.000 0.984 1231 S CB 1.130 64.292 63.200 -0.063 0.000 0.941 1231 S HN 0.700 nan 8.310 nan 0.000 0.576 1232 S N 0.900 116.575 115.700 -0.042 0.000 2.399 1232 S HA -0.219 4.251 4.470 0.000 0.000 0.235 1232 S C 0.445 175.022 174.600 -0.039 0.000 1.063 1232 S CA 1.956 60.137 58.200 -0.032 0.000 1.070 1232 S CB -1.267 61.919 63.200 -0.022 0.000 0.904 1232 S HN 0.955 nan 8.310 nan 0.000 0.456 1233 D N -1.306 119.067 120.400 -0.045 0.000 2.228 1233 D HA 0.491 5.131 4.640 0.000 0.000 0.247 1233 D C 0.558 176.815 176.300 -0.072 0.000 0.995 1233 D CA -0.290 53.682 54.000 -0.047 0.000 0.903 1233 D CB 0.852 41.631 40.800 -0.035 0.000 1.205 1233 D HN 0.054 nan 8.370 nan 0.000 0.459 1234 G N 0.357 109.112 108.800 -0.076 0.000 3.262 1234 G HA2 -0.163 3.797 3.960 0.000 0.000 0.222 1234 G HA3 -0.163 3.797 3.960 0.000 0.000 0.222 1234 G C 0.910 175.753 174.900 -0.096 0.000 1.269 1234 G CA -0.045 44.989 45.100 -0.111 0.000 1.032 1234 G HN 0.543 nan 8.290 nan 0.000 0.502 1235 K N -0.635 119.720 120.400 -0.076 0.000 2.167 1235 K HA 0.069 4.389 4.320 0.000 0.000 0.203 1235 K C 0.731 177.292 176.600 -0.065 0.000 1.052 1235 K CA 0.680 56.934 56.287 -0.055 0.000 0.956 1235 K CB 0.072 32.549 32.500 -0.038 0.000 0.735 1235 K HN 0.404 nan 8.250 nan 0.000 0.451 1236 Q N 0.247 119.992 119.800 -0.092 0.000 2.423 1236 Q HA 0.414 4.754 4.340 0.000 0.000 0.278 1236 Q C -1.198 174.712 176.000 -0.150 0.000 1.097 1236 Q CA -0.714 55.031 55.803 -0.096 0.000 0.809 1236 Q CB 2.732 31.427 28.738 -0.071 0.000 1.391 1236 Q HN 0.081 nan 8.270 nan 0.000 0.428 1237 I N 2.410 122.901 120.570 -0.130 0.000 2.339 1237 I HA 0.292 4.462 4.170 0.000 0.000 0.290 1237 I C -0.641 175.425 176.117 -0.085 0.000 0.994 1237 I CA -0.779 60.442 61.300 -0.132 0.000 1.191 1237 I CB 0.984 38.969 38.000 -0.026 0.000 1.343 1237 I HN 0.357 nan 8.210 nan 0.000 0.458 1238 I N 7.759 128.289 120.570 -0.068 0.000 2.312 1238 I HA 0.385 4.555 4.170 0.000 0.000 0.290 1238 I C 0.125 176.207 176.117 -0.059 0.000 1.008 1238 I CA -0.387 60.872 61.300 -0.069 0.000 1.226 1238 I CB 0.873 38.844 38.000 -0.049 0.000 1.371 1238 I HN 0.392 nan 8.210 nan 0.000 0.468 1239 I N 5.733 126.226 120.570 -0.129 0.000 2.377 1239 I HA 0.317 4.487 4.170 0.000 0.000 0.293 1239 I C 0.126 176.104 176.117 -0.231 0.000 0.987 1239 I CA -0.262 60.949 61.300 -0.148 0.000 1.185 1239 I CB 1.801 39.691 38.000 -0.185 0.000 1.341 1239 I HN 0.460 nan 8.210 nan 0.000 0.455 1240 T N 5.444 119.895 114.554 -0.171 0.000 2.792 1240 T HA 0.742 5.092 4.350 0.000 0.000 0.280 1240 T C -0.382 174.223 174.700 -0.158 0.000 0.990 1240 T CA -0.556 61.425 62.100 -0.199 0.000 0.960 1240 T CB 1.621 70.414 68.868 -0.125 0.000 0.939 1240 T HN 0.707 nan 8.240 nan 0.000 0.439 1241 A N 2.435 125.135 122.820 -0.200 0.000 2.498 1241 A HA 0.804 5.124 4.320 0.000 0.000 0.298 1241 A C -0.240 177.356 177.584 0.020 0.000 1.075 1241 A CA -0.844 51.176 52.037 -0.028 0.000 0.714 1241 A CB 1.484 20.512 19.000 0.047 0.000 1.299 1241 A HN 0.612 nan 8.150 nan 0.000 0.407 1242 T N 2.270 116.896 114.554 0.120 0.000 2.749 1242 T HA 0.427 4.777 4.350 0.000 0.000 0.287 1242 T C 0.015 174.823 174.700 0.180 0.000 0.970 1242 T CA -0.066 62.080 62.100 0.077 0.000 0.980 1242 T CB 0.447 69.366 68.868 0.086 0.000 0.924 1242 T HN 0.610 nan 8.240 nan 0.000 0.456 1243 M N 4.350 124.025 119.600 0.124 0.000 2.188 1243 M HA 0.339 4.819 4.480 0.000 0.000 0.354 1243 M C 0.613 176.974 176.300 0.101 0.000 1.342 1243 M CA 0.137 55.507 55.300 0.116 0.000 1.117 1243 M CB 0.264 32.863 32.600 -0.002 0.000 1.670 1243 M HN 0.650 nan 8.290 nan 0.000 0.466 1244 M N 2.473 122.135 119.600 0.103 0.000 2.545 1244 M HA 0.431 4.911 4.480 0.000 0.000 0.264 1244 M C 0.860 177.180 176.300 0.035 0.000 1.155 1244 M CA 0.570 55.910 55.300 0.066 0.000 1.162 1244 M CB 0.365 33.002 32.600 0.060 0.000 1.330 1244 M HN 0.867 nan 8.290 nan 0.000 0.479 1245 G N -0.428 108.382 108.800 0.015 0.000 2.369 1245 G HA2 0.052 4.012 3.960 0.000 0.000 0.307 1245 G HA3 0.052 4.012 3.960 0.000 0.000 0.307 1245 G C -1.370 173.512 174.900 -0.030 0.000 1.327 1245 G CA -0.681 44.411 45.100 -0.012 0.000 0.963 1245 G HN 0.016 nan 8.290 nan 0.000 0.590 1246 T N -1.198 113.328 114.554 -0.046 0.000 2.918 1246 T HA 0.684 5.034 4.350 0.000 0.000 0.286 1246 T C 1.246 175.943 174.700 -0.005 0.000 1.026 1246 T CA 0.853 62.928 62.100 -0.042 0.000 1.031 1246 T CB 1.440 70.244 68.868 -0.106 0.000 1.046 1246 T HN 1.894 nan 8.240 nan 0.000 0.479 1247 A N 3.777 126.619 122.820 0.037 0.000 2.275 1247 A HA 0.355 4.675 4.320 0.000 0.000 0.212 1247 A C 0.601 178.167 177.584 -0.031 0.000 1.201 1247 A CA 0.022 52.075 52.037 0.025 0.000 0.843 1247 A CB -0.048 19.010 19.000 0.096 0.000 0.873 1247 A HN 0.668 nan 8.150 nan 0.000 0.492 1248 I N 2.140 122.692 120.570 -0.030 0.000 2.282 1248 I HA 0.218 4.388 4.170 0.000 0.000 0.290 1248 I C -0.835 175.278 176.117 -0.006 0.000 1.090 1248 I CA -0.052 61.227 61.300 -0.034 0.000 1.231 1248 I CB -0.242 37.744 38.000 -0.024 0.000 1.434 1248 I HN 0.170 nan 8.210 nan 0.000 0.487 1249 N N 7.873 126.572 118.700 -0.002 0.000 2.791 1249 N HA 0.255 4.995 4.740 0.000 0.000 0.265 1249 N C -2.349 173.172 175.510 0.019 0.000 1.580 1249 N CA -0.736 52.323 53.050 0.014 0.000 0.809 1249 N CB 1.524 40.016 38.487 0.007 0.000 1.178 1249 N HN 0.383 nan 8.380 nan 0.000 0.499 1250 P HA 0.136 nan 4.420 nan 0.000 0.271 1250 P C 0.202 177.518 177.300 0.027 0.000 1.216 1250 P CA 0.041 63.157 63.100 0.027 0.000 0.771 1250 P CB 1.693 33.416 31.700 0.039 0.000 0.864 1251 K N 0.000 120.411 120.400 0.018 0.000 2.780 1251 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1251 K CA 0.000 56.297 56.287 0.017 0.000 0.838 1251 K CB 0.000 32.507 32.500 0.011 0.000 1.064 1251 K HN 0.000 nan 8.250 nan 0.000 0.543