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 1xew_1_Y DATA FIRST_RESID 1012 DATA SEQUENCE VFMRTFEAIS RNFSEIFAKL SPGGSARLIL ENPEDPFSGG LEIEAKPAGK DATA SEQUENCE DVKRIEAMSG GEKALTALAF VFAIQKFKPA PFYLFDEIDA HLDDANVKRV DATA SEQUENCE ADLIKESSKE SQFIVITLRD VMMANADKII GVSMXXGVSK VVSLSLEKAM DATA SEQUENCE KILEEIRKKQ GW 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 1012 V HA 0.000 nan 4.120 nan 0.000 0.244 1012 V C 0.000 176.214 176.094 0.199 0.000 1.182 1012 V CA 0.000 62.403 62.300 0.171 0.000 1.235 1012 V CB 0.000 31.920 31.823 0.162 0.000 1.184 1013 F N 1.501 121.553 119.950 0.171 0.000 2.102 1013 F HA -0.161 4.366 4.527 -0.001 0.000 0.298 1013 F C 2.294 178.175 175.800 0.135 0.000 1.105 1013 F CA 2.529 60.641 58.000 0.187 0.000 1.239 1013 F CB -0.076 39.110 39.000 0.309 0.000 0.991 1013 F HN 0.074 nan 8.300 nan 0.000 0.474 1014 M N 0.295 120.062 119.600 0.278 0.000 2.159 1014 M HA -0.164 4.315 4.480 -0.001 0.000 0.263 1014 M C 2.327 178.675 176.300 0.080 0.000 1.063 1014 M CA 1.419 56.828 55.300 0.181 0.000 1.110 1014 M CB -1.512 31.215 32.600 0.213 0.000 1.374 1014 M HN 0.251 nan 8.290 nan 0.000 0.411 1015 R N -0.165 120.373 120.500 0.063 0.000 2.075 1015 R HA -0.106 4.234 4.340 -0.001 0.000 0.232 1015 R C 1.822 178.104 176.300 -0.031 0.000 1.126 1015 R CA 1.820 57.947 56.100 0.045 0.000 0.963 1015 R CB -0.138 30.209 30.300 0.079 0.000 0.858 1015 R HN 0.299 nan 8.270 nan 0.000 0.435 1016 T N 0.668 115.148 114.554 -0.123 0.000 2.821 1016 T HA -0.127 4.223 4.350 -0.001 0.000 0.267 1016 T C 1.316 175.731 174.700 -0.475 0.000 1.046 1016 T CA 1.338 63.208 62.100 -0.384 0.000 1.139 1016 T CB -0.332 68.284 68.868 -0.420 0.000 0.871 1016 T HN 0.297 nan 8.240 nan 0.000 0.454 1017 F N 2.179 121.796 119.950 -0.556 0.000 2.134 1017 F HA -0.098 4.428 4.527 -0.001 0.000 0.299 1017 F C 2.209 177.869 175.800 -0.233 0.000 1.097 1017 F CA 1.398 59.109 58.000 -0.481 0.000 1.264 1017 F CB -0.153 38.498 39.000 -0.581 0.000 1.001 1017 F HN 0.172 nan 8.300 nan 0.000 0.479 1018 E N 0.458 120.515 120.200 -0.239 0.000 2.106 1018 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 1018 E C 2.334 178.803 176.600 -0.218 0.000 0.984 1018 E CA 1.011 57.277 56.400 -0.223 0.000 0.806 1018 E CB -0.417 29.277 29.700 -0.009 0.000 0.750 1018 E HN 0.520 nan 8.360 nan 0.000 0.458 1019 A N 1.208 123.927 122.820 -0.167 0.000 1.873 1019 A HA -0.122 4.198 4.320 -0.001 0.000 0.215 1019 A C 2.201 179.711 177.584 -0.123 0.000 1.186 1019 A CA 0.941 52.940 52.037 -0.062 0.000 0.616 1019 A CB -0.492 18.581 19.000 0.122 0.000 0.823 1019 A HN 0.127 nan 8.150 nan 0.000 0.442 1020 I N 0.452 120.832 120.570 -0.316 0.000 2.394 1020 I HA -0.212 3.958 4.170 -0.001 0.000 0.251 1020 I C 2.509 178.498 176.117 -0.213 0.000 1.136 1020 I CA 1.373 62.515 61.300 -0.264 0.000 1.425 1020 I CB -0.215 37.551 38.000 -0.389 0.000 1.079 1020 I HN 0.287 nan 8.210 nan 0.000 0.425 1021 S N 0.672 116.108 115.700 -0.440 0.000 2.368 1021 S HA -0.110 4.359 4.470 -0.001 0.000 0.224 1021 S C 2.011 176.577 174.600 -0.057 0.000 1.029 1021 S CA 0.855 58.866 58.200 -0.315 0.000 0.988 1021 S CB -0.346 62.501 63.200 -0.589 0.000 0.838 1021 S HN 0.398 nan 8.310 nan 0.000 0.462 1022 R N 1.594 122.043 120.500 -0.085 0.000 2.083 1022 R HA -0.025 4.314 4.340 -0.001 0.000 0.237 1022 R C 1.955 178.281 176.300 0.044 0.000 1.137 1022 R CA 1.456 57.551 56.100 -0.007 0.000 0.951 1022 R CB -0.491 29.804 30.300 -0.008 0.000 0.851 1022 R HN 0.367 nan 8.270 nan 0.000 0.434 1023 N N 0.509 119.244 118.700 0.059 0.000 2.120 1023 N HA -0.184 4.556 4.740 -0.001 0.000 0.188 1023 N C 1.493 177.100 175.510 0.161 0.000 1.024 1023 N CA 1.136 54.246 53.050 0.100 0.000 0.852 1023 N CB -0.428 38.127 38.487 0.112 0.000 1.003 1023 N HN 0.175 nan 8.380 nan 0.000 0.424 1024 F N 1.702 121.675 119.950 0.038 0.000 2.075 1024 F HA -0.172 4.355 4.527 -0.001 0.000 0.297 1024 F C 2.364 178.244 175.800 0.132 0.000 1.113 1024 F CA 1.266 59.328 58.000 0.104 0.000 1.218 1024 F CB -0.200 38.864 39.000 0.107 0.000 0.984 1024 F HN -0.076 nan 8.300 nan 0.000 0.472 1025 S N 0.242 115.943 115.700 0.001 0.000 2.370 1025 S HA -0.236 4.233 4.470 -0.001 0.000 0.226 1025 S C 1.709 176.284 174.600 -0.042 0.000 1.033 1025 S CA 1.781 59.922 58.200 -0.097 0.000 1.011 1025 S CB -0.494 62.715 63.200 0.015 0.000 0.852 1025 S HN 0.523 nan 8.310 nan 0.000 0.457 1026 E N 0.539 120.741 120.200 0.002 0.000 2.106 1026 E HA -0.037 4.313 4.350 -0.001 0.000 0.192 1026 E C 1.931 178.532 176.600 0.001 0.000 0.984 1026 E CA 0.893 57.298 56.400 0.008 0.000 0.806 1026 E CB -0.196 29.515 29.700 0.019 0.000 0.750 1026 E HN 0.488 nan 8.360 nan 0.000 0.458 1027 I N 0.217 120.795 120.570 0.013 0.000 2.333 1027 I HA -0.186 3.983 4.170 -0.001 0.000 0.246 1027 I C 2.172 178.266 176.117 -0.037 0.000 1.106 1027 I CA 0.555 61.873 61.300 0.030 0.000 1.411 1027 I CB -0.116 37.964 38.000 0.133 0.000 1.082 1027 I HN 0.054 nan 8.210 nan 0.000 0.420 1028 F N 1.992 121.785 119.950 -0.261 0.000 2.126 1028 F HA -0.284 4.243 4.527 -0.001 0.000 0.299 1028 F C 2.485 178.186 175.800 -0.166 0.000 1.096 1028 F CA 1.590 59.410 58.000 -0.301 0.000 1.255 1028 F CB -0.253 38.388 39.000 -0.599 0.000 0.997 1028 F HN 0.013 nan 8.300 nan 0.000 0.479 1029 A N 0.086 122.893 122.820 -0.022 0.000 1.902 1029 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 1029 A C 2.195 179.710 177.584 -0.116 0.000 1.181 1029 A CA 1.994 54.010 52.037 -0.034 0.000 0.623 1029 A CB -0.666 18.347 19.000 0.021 0.000 0.818 1029 A HN 0.469 nan 8.150 nan 0.000 0.443 1030 K N -0.414 119.927 120.400 -0.098 0.000 2.148 1030 K HA 0.083 4.403 4.320 -0.001 0.000 0.204 1030 K C 1.566 178.085 176.600 -0.135 0.000 1.050 1030 K CA 1.067 57.298 56.287 -0.092 0.000 0.942 1030 K CB -0.236 32.231 32.500 -0.056 0.000 0.724 1030 K HN 0.461 nan 8.250 nan 0.000 0.446 1031 L N -0.260 120.839 121.223 -0.207 0.000 2.418 1031 L HA 0.038 4.378 4.340 -0.001 0.000 0.218 1031 L C 0.911 177.593 176.870 -0.314 0.000 1.125 1031 L CA 0.214 54.922 54.840 -0.220 0.000 0.835 1031 L CB 0.348 42.281 42.059 -0.210 0.000 0.953 1031 L HN -0.058 nan 8.230 nan 0.000 0.454 1032 S N 0.213 115.650 115.700 -0.439 0.000 2.279 1032 S HA 0.363 4.833 4.470 -0.001 0.000 0.176 1032 S C -2.530 171.928 174.600 -0.236 0.000 1.554 1032 S CA -1.379 56.569 58.200 -0.421 0.000 1.242 1032 S CB 0.509 63.198 63.200 -0.851 0.000 1.163 1032 S HN -0.179 nan 8.310 nan 0.000 0.449 1033 P HA 0.178 nan 4.420 nan 0.000 0.261 1033 P C 1.011 178.288 177.300 -0.038 0.000 1.173 1033 P CA 1.408 64.463 63.100 -0.074 0.000 0.760 1033 P CB 0.224 31.889 31.700 -0.060 0.000 0.783 1034 G N 1.955 110.746 108.800 -0.015 0.000 2.155 1034 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.257 1034 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.257 1034 G C 0.543 175.467 174.900 0.040 0.000 0.983 1034 G CA -0.092 45.013 45.100 0.009 0.000 0.676 1034 G HN 0.908 nan 8.290 nan 0.000 0.528 1035 G N -0.822 108.017 108.800 0.064 0.000 2.471 1035 G HA2 0.884 4.843 3.960 -0.001 0.000 0.332 1035 G HA3 0.884 4.843 3.960 -0.001 0.000 0.332 1035 G C -0.091 174.956 174.900 0.245 0.000 1.176 1035 G CA 0.534 45.751 45.100 0.195 0.000 0.949 1035 G HN 1.594 nan 8.290 nan 0.000 0.488 1036 S N -1.528 114.320 115.700 0.247 0.000 2.579 1036 S HA 0.899 5.369 4.470 -0.001 0.000 0.272 1036 S C -0.640 173.860 174.600 -0.167 0.000 1.141 1036 S CA -0.275 57.989 58.200 0.108 0.000 0.843 1036 S CB 1.942 65.165 63.200 0.039 0.000 1.122 1036 S HN 2.136 nan 8.310 nan 0.000 0.468 1037 A N 1.169 123.831 122.820 -0.264 0.000 2.604 1037 A HA 0.890 5.210 4.320 -0.001 0.000 0.295 1037 A C -1.431 176.122 177.584 -0.053 0.000 1.067 1037 A CA -0.933 50.870 52.037 -0.389 0.000 0.683 1037 A CB 1.476 19.807 19.000 -1.115 0.000 1.281 1037 A HN 0.694 nan 8.150 nan 0.000 0.407 1038 R N 0.668 121.233 120.500 0.109 0.000 2.725 1038 R HA 0.523 4.862 4.340 -0.001 0.000 0.277 1038 R C -1.466 174.940 176.300 0.177 0.000 0.987 1038 R CA -0.680 55.531 56.100 0.186 0.000 0.901 1038 R CB 1.656 32.010 30.300 0.088 0.000 1.207 1038 R HN 0.688 nan 8.270 nan 0.000 0.463 1039 L N 3.865 125.168 121.223 0.134 0.000 2.290 1039 L HA 0.523 4.862 4.340 -0.001 0.000 0.284 1039 L C 0.126 177.126 176.870 0.217 0.000 1.078 1039 L CA -0.281 54.576 54.840 0.028 0.000 0.815 1039 L CB 0.631 42.698 42.059 0.013 0.000 1.162 1039 L HN 0.379 nan 8.230 nan 0.000 0.435 1040 I N 4.279 124.921 120.570 0.119 0.000 2.436 1040 I HA 0.302 4.471 4.170 -0.001 0.000 0.289 1040 I C -0.164 175.952 176.117 -0.001 0.000 1.010 1040 I CA -0.627 60.732 61.300 0.099 0.000 1.098 1040 I CB 2.144 40.164 38.000 0.032 0.000 1.266 1040 I HN 0.422 nan 8.210 nan 0.000 0.434 1041 L N 5.988 127.150 121.223 -0.101 0.000 2.453 1041 L HA 0.112 4.451 4.340 -0.001 0.000 0.272 1041 L C 1.344 178.128 176.870 -0.143 0.000 1.182 1041 L CA 0.246 54.956 54.840 -0.217 0.000 0.858 1041 L CB 0.540 42.382 42.059 -0.363 0.000 1.120 1041 L HN 0.689 nan 8.230 nan 0.000 0.474 1042 E N 1.586 121.703 120.200 -0.138 0.000 2.285 1042 E HA -0.076 4.274 4.350 -0.001 0.000 0.194 1042 E C 0.131 176.663 176.600 -0.114 0.000 0.997 1042 E CA 0.666 57.003 56.400 -0.105 0.000 0.845 1042 E CB 0.212 29.858 29.700 -0.090 0.000 0.782 1042 E HN 0.512 nan 8.360 nan 0.000 0.491 1043 N N -0.109 118.497 118.700 -0.155 0.000 2.750 1043 N HA 0.108 4.847 4.740 -0.001 0.000 0.253 1043 N C -2.328 173.066 175.510 -0.192 0.000 1.408 1043 N CA -1.364 51.594 53.050 -0.153 0.000 0.780 1043 N CB 1.185 39.576 38.487 -0.159 0.000 1.191 1043 N HN -0.171 nan 8.380 nan 0.000 0.511 1044 P HA -0.194 nan 4.420 nan 0.000 0.217 1044 P C 1.010 178.219 177.300 -0.152 0.000 1.148 1044 P CA 1.009 64.014 63.100 -0.158 0.000 0.828 1044 P CB 0.453 32.096 31.700 -0.094 0.000 0.783 1045 E N -0.031 120.094 120.200 -0.124 0.000 2.015 1045 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 1045 E C 0.642 177.161 176.600 -0.135 0.000 0.991 1045 E CA 1.281 57.620 56.400 -0.103 0.000 0.802 1045 E CB -0.829 28.828 29.700 -0.072 0.000 0.759 1045 E HN -0.020 nan 8.360 nan 0.000 0.447 1046 D N -0.729 119.574 120.400 -0.163 0.000 2.551 1046 D HA 0.186 4.825 4.640 -0.001 0.000 0.294 1046 D C -2.098 173.995 176.300 -0.344 0.000 1.201 1046 D CA -2.269 51.618 54.000 -0.189 0.000 0.941 1046 D CB 0.738 41.476 40.800 -0.104 0.000 0.995 1046 D HN -0.042 nan 8.370 nan 0.000 0.502 1047 P HA -0.154 nan 4.420 nan 0.000 0.216 1047 P C 1.085 177.879 177.300 -0.843 0.000 1.154 1047 P CA 0.990 63.603 63.100 -0.812 0.000 0.865 1047 P CB -0.028 30.977 31.700 -1.157 0.000 0.789 1048 F N -0.382 119.342 119.950 -0.376 0.000 2.641 1048 F HA -0.043 4.484 4.527 -0.001 0.000 0.298 1048 F C 2.079 177.770 175.800 -0.182 0.000 1.146 1048 F CA 1.176 59.000 58.000 -0.293 0.000 1.464 1048 F CB -1.496 37.359 39.000 -0.241 0.000 1.101 1048 F HN 0.036 nan 8.300 nan 0.000 0.585 1049 S N -1.643 114.006 115.700 -0.084 0.000 2.540 1049 S HA 0.477 4.947 4.470 -0.001 0.000 0.218 1049 S C 0.902 175.452 174.600 -0.083 0.000 0.977 1049 S CA 0.117 58.283 58.200 -0.055 0.000 0.918 1049 S CB -0.172 62.998 63.200 -0.050 0.000 0.806 1049 S HN 0.205 nan 8.310 nan 0.000 0.496 1050 G N -0.430 108.292 108.800 -0.131 0.000 3.015 1050 G HA2 0.688 4.648 3.960 -0.001 0.000 0.281 1050 G HA3 0.688 4.648 3.960 -0.001 0.000 0.281 1050 G C -0.086 174.747 174.900 -0.111 0.000 1.386 1050 G CA -0.420 44.611 45.100 -0.115 0.000 0.959 1050 G HN 0.436 nan 8.290 nan 0.000 0.522 1051 G N -1.704 107.042 108.800 -0.091 0.000 2.606 1051 G HA2 0.573 4.532 3.960 -0.001 0.000 0.262 1051 G HA3 0.573 4.532 3.960 -0.001 0.000 0.262 1051 G C -1.104 173.747 174.900 -0.083 0.000 1.394 1051 G CA -0.705 44.353 45.100 -0.071 0.000 1.044 1051 G HN 0.966 nan 8.290 nan 0.000 0.553 1052 L N -0.026 121.160 121.223 -0.061 0.000 2.441 1052 L HA 0.503 4.842 4.340 -0.001 0.000 0.270 1052 L C -0.684 176.126 176.870 -0.100 0.000 0.973 1052 L CA -0.574 54.233 54.840 -0.054 0.000 0.842 1052 L CB 1.668 43.744 42.059 0.029 0.000 1.239 1052 L HN 0.587 nan 8.230 nan 0.000 0.406 1053 E N 4.792 124.934 120.200 -0.097 0.000 2.250 1053 E HA 0.530 4.879 4.350 -0.001 0.000 0.265 1053 E C -1.005 175.497 176.600 -0.162 0.000 1.033 1053 E CA -0.845 55.481 56.400 -0.125 0.000 0.888 1053 E CB 2.795 32.444 29.700 -0.086 0.000 1.151 1053 E HN 0.496 nan 8.360 nan 0.000 0.412 1054 I N 1.563 122.019 120.570 -0.190 0.000 2.433 1054 I HA 0.213 4.383 4.170 -0.001 0.000 0.292 1054 I C -0.373 175.679 176.117 -0.108 0.000 1.001 1054 I CA -0.441 60.732 61.300 -0.211 0.000 1.119 1054 I CB 1.444 39.253 38.000 -0.318 0.000 1.289 1054 I HN 0.312 nan 8.210 nan 0.000 0.438 1055 E N 5.787 125.951 120.200 -0.061 0.000 2.224 1055 E HA 0.743 5.093 4.350 -0.001 0.000 0.265 1055 E C -1.181 175.355 176.600 -0.106 0.000 0.878 1055 E CA -0.774 55.588 56.400 -0.063 0.000 0.759 1055 E CB 2.776 32.452 29.700 -0.041 0.000 1.164 1055 E HN 0.643 nan 8.360 nan 0.000 0.414 1056 A N 3.077 125.806 122.820 -0.153 0.000 2.475 1056 A HA 0.624 4.943 4.320 -0.001 0.000 0.301 1056 A C -1.043 176.440 177.584 -0.169 0.000 1.059 1056 A CA -0.765 51.081 52.037 -0.317 0.000 0.710 1056 A CB 1.852 20.529 19.000 -0.539 0.000 1.288 1056 A HN 0.438 nan 8.150 nan 0.000 0.408 1057 K N 2.508 122.816 120.400 -0.152 0.000 2.664 1057 K HA 0.458 4.778 4.320 -0.001 0.000 0.234 1057 K C -3.102 173.573 176.600 0.125 0.000 0.980 1057 K CA -1.524 54.763 56.287 0.000 0.000 0.996 1057 K CB 1.757 34.253 32.500 -0.007 0.000 1.190 1057 K HN 0.399 nan 8.250 nan 0.000 0.479 1058 P HA 0.094 nan 4.420 nan 0.000 0.274 1058 P C -0.838 176.517 177.300 0.092 0.000 1.231 1058 P CA -0.360 62.849 63.100 0.182 0.000 0.790 1058 P CB 0.886 32.676 31.700 0.149 0.000 0.951 1059 A N 2.373 125.233 122.820 0.067 0.000 2.616 1059 A HA 0.306 4.625 4.320 -0.001 0.000 0.234 1059 A C 1.503 179.104 177.584 0.029 0.000 1.024 1059 A CA 0.912 52.972 52.037 0.037 0.000 0.758 1059 A CB -1.602 17.409 19.000 0.018 0.000 0.939 1059 A HN 0.928 nan 8.150 nan 0.000 0.510 1060 G N 1.187 110.001 108.800 0.022 0.000 2.225 1060 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.267 1060 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.267 1060 G C 0.100 175.011 174.900 0.018 0.000 1.024 1060 G CA 1.298 46.407 45.100 0.016 0.000 0.784 1060 G HN 0.992 nan 8.290 nan 0.000 0.507 1061 K N -0.603 119.812 120.400 0.024 0.000 2.443 1061 K HA 0.527 4.847 4.320 -0.001 0.000 0.251 1061 K C -0.759 175.851 176.600 0.016 0.000 0.972 1061 K CA -0.968 55.331 56.287 0.021 0.000 0.833 1061 K CB 1.298 33.815 32.500 0.030 0.000 1.317 1061 K HN 0.037 nan 8.250 nan 0.000 0.441 1062 D N 0.422 120.828 120.400 0.010 0.000 2.354 1062 D HA 0.136 4.775 4.640 -0.001 0.000 0.247 1062 D C -0.441 175.859 176.300 0.000 0.000 1.138 1062 D CA -0.351 53.651 54.000 0.004 0.000 0.958 1062 D CB 0.955 41.756 40.800 0.001 0.000 1.144 1062 D HN 0.036 nan 8.370 nan 0.000 0.458 1063 V N 1.686 121.596 119.914 -0.007 0.000 2.673 1063 V HA 0.097 4.216 4.120 -0.001 0.000 0.303 1063 V C 0.393 176.475 176.094 -0.019 0.000 1.046 1063 V CA 0.666 62.955 62.300 -0.018 0.000 1.126 1063 V CB 0.160 31.971 31.823 -0.020 0.000 0.934 1063 V HN 0.437 nan 8.190 nan 0.000 0.487 1064 K N 3.874 124.257 120.400 -0.028 0.000 2.533 1064 K HA 0.589 4.909 4.320 -0.001 0.000 0.272 1064 K C -0.867 175.710 176.600 -0.038 0.000 0.985 1064 K CA -1.047 55.224 56.287 -0.026 0.000 0.876 1064 K CB 2.278 34.769 32.500 -0.016 0.000 1.452 1064 K HN 0.451 nan 8.250 nan 0.000 0.439 1065 R N 1.068 121.546 120.500 -0.038 0.000 2.531 1065 R HA 0.254 4.593 4.340 -0.001 0.000 0.273 1065 R C 1.407 177.680 176.300 -0.045 0.000 1.070 1065 R CA -0.174 55.897 56.100 -0.050 0.000 1.112 1065 R CB 0.330 30.600 30.300 -0.051 0.000 1.049 1065 R HN 0.602 nan 8.270 nan 0.000 0.508 1066 I N 0.966 121.501 120.570 -0.059 0.000 2.103 1066 I HA -0.404 3.766 4.170 -0.001 0.000 0.241 1066 I C 1.509 177.607 176.117 -0.032 0.000 1.036 1066 I CA 1.672 62.945 61.300 -0.046 0.000 1.300 1066 I CB -0.661 37.296 38.000 -0.071 0.000 1.010 1066 I HN 0.568 nan 8.210 nan 0.000 0.406 1067 E N 2.011 122.187 120.200 -0.040 0.000 2.273 1067 E HA -0.155 4.194 4.350 -0.001 0.000 0.198 1067 E C 1.909 178.496 176.600 -0.022 0.000 1.002 1067 E CA 1.437 57.818 56.400 -0.031 0.000 0.828 1067 E CB -0.617 29.063 29.700 -0.034 0.000 0.747 1067 E HN 0.666 nan 8.360 nan 0.000 0.491 1068 A N 0.180 122.988 122.820 -0.020 0.000 2.275 1068 A HA 0.223 4.542 4.320 -0.001 0.000 0.212 1068 A C 0.916 178.497 177.584 -0.005 0.000 1.201 1068 A CA -0.068 51.961 52.037 -0.013 0.000 0.843 1068 A CB -0.352 18.639 19.000 -0.015 0.000 0.873 1068 A HN 0.130 nan 8.150 nan 0.000 0.492 1069 M N 0.101 119.700 119.600 -0.001 0.000 1.921 1069 M HA 0.248 4.727 4.480 -0.001 0.000 0.243 1069 M C 1.041 177.348 176.300 0.013 0.000 1.280 1069 M CA -0.157 55.150 55.300 0.012 0.000 0.988 1069 M CB 0.351 32.967 32.600 0.027 0.000 1.336 1069 M HN 0.301 nan 8.290 nan 0.000 0.496 1070 S N -0.244 115.469 115.700 0.022 0.000 2.632 1070 S HA 0.369 4.838 4.470 -0.001 0.000 0.267 1070 S C 1.080 175.692 174.600 0.020 0.000 1.276 1070 S CA -0.474 57.737 58.200 0.019 0.000 0.998 1070 S CB 0.943 64.156 63.200 0.023 0.000 0.953 1070 S HN 0.819 nan 8.310 nan 0.000 0.547 1071 G N 1.030 109.839 108.800 0.015 0.000 2.529 1071 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.219 1071 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.219 1071 G C 1.376 176.295 174.900 0.031 0.000 1.177 1071 G CA 0.800 45.907 45.100 0.010 0.000 0.773 1071 G HN 1.068 nan 8.290 nan 0.000 0.573 1072 G N 0.104 108.932 108.800 0.047 0.000 2.432 1072 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.219 1072 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.219 1072 G C 1.641 176.574 174.900 0.055 0.000 1.135 1072 G CA 1.109 46.244 45.100 0.057 0.000 0.767 1072 G HN 0.537 nan 8.290 nan 0.000 0.550 1073 E N 0.201 120.436 120.200 0.057 0.000 2.072 1073 E HA -0.049 4.300 4.350 -0.001 0.000 0.191 1073 E C 2.527 179.186 176.600 0.098 0.000 0.985 1073 E CA 0.754 57.206 56.400 0.088 0.000 0.801 1073 E CB -0.008 29.744 29.700 0.086 0.000 0.750 1073 E HN 0.357 nan 8.360 nan 0.000 0.452 1074 K N 0.529 120.964 120.400 0.060 0.000 2.032 1074 K HA -0.165 4.155 4.320 -0.001 0.000 0.209 1074 K C 2.202 178.831 176.600 0.049 0.000 1.048 1074 K CA 1.276 57.589 56.287 0.043 0.000 0.927 1074 K CB -0.191 32.314 32.500 0.008 0.000 0.712 1074 K HN 0.047 nan 8.250 nan 0.000 0.441 1075 A N 1.403 124.249 122.820 0.043 0.000 1.877 1075 A HA -0.169 4.151 4.320 -0.001 0.000 0.216 1075 A C 2.139 179.741 177.584 0.030 0.000 1.186 1075 A CA 1.263 53.324 52.037 0.040 0.000 0.620 1075 A CB -0.613 18.432 19.000 0.076 0.000 0.822 1075 A HN 0.234 nan 8.150 nan 0.000 0.443 1076 L N -0.178 121.073 121.223 0.047 0.000 2.046 1076 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 1076 L C 2.525 179.462 176.870 0.111 0.000 1.077 1076 L CA 2.800 57.658 54.840 0.030 0.000 0.747 1076 L CB -0.980 41.087 42.059 0.014 0.000 0.896 1076 L HN 0.401 nan 8.230 nan 0.000 0.432 1077 T N -0.259 114.432 114.554 0.229 0.000 2.674 1077 T HA -0.149 4.200 4.350 -0.001 0.000 0.265 1077 T C 1.920 176.803 174.700 0.305 0.000 1.039 1077 T CA 1.364 63.686 62.100 0.369 0.000 1.150 1077 T CB -0.625 68.407 68.868 0.273 0.000 0.864 1077 T HN 0.510 nan 8.240 nan 0.000 0.427 1078 A N 1.167 124.076 122.820 0.148 0.000 1.917 1078 A HA -0.065 4.254 4.320 -0.001 0.000 0.219 1078 A C 2.310 179.942 177.584 0.080 0.000 1.182 1078 A CA 1.509 53.617 52.037 0.117 0.000 0.633 1078 A CB -0.958 18.071 19.000 0.047 0.000 0.819 1078 A HN 0.491 nan 8.150 nan 0.000 0.448 1079 L N -0.889 120.293 121.223 -0.068 0.000 2.056 1079 L HA -0.104 4.236 4.340 -0.001 0.000 0.207 1079 L C 2.836 179.426 176.870 -0.468 0.000 1.078 1079 L CA 1.448 56.054 54.840 -0.389 0.000 0.749 1079 L CB -0.359 41.428 42.059 -0.454 0.000 0.901 1079 L HN 0.386 nan 8.230 nan 0.000 0.433 1080 A N -0.548 122.235 122.820 -0.061 0.000 1.933 1080 A HA -0.289 4.030 4.320 -0.001 0.000 0.218 1080 A C 2.113 179.968 177.584 0.452 0.000 1.175 1080 A CA 1.759 53.900 52.037 0.174 0.000 0.628 1080 A CB -0.993 18.162 19.000 0.259 0.000 0.814 1080 A HN 0.553 nan 8.150 nan 0.000 0.444 1081 F N 0.960 121.112 119.950 0.336 0.000 2.102 1081 F HA -0.159 4.368 4.527 -0.001 0.000 0.298 1081 F C 2.280 178.129 175.800 0.083 0.000 1.105 1081 F CA 1.913 59.998 58.000 0.143 0.000 1.239 1081 F CB -0.490 38.456 39.000 -0.091 0.000 0.991 1081 F HN 0.041 nan 8.300 nan 0.000 0.474 1082 V N 0.059 119.955 119.914 -0.031 0.000 2.343 1082 V HA -0.319 3.800 4.120 -0.001 0.000 0.247 1082 V C 2.462 178.605 176.094 0.081 0.000 1.051 1082 V CA 2.023 64.264 62.300 -0.098 0.000 1.036 1082 V CB -1.190 30.587 31.823 -0.077 0.000 0.654 1082 V HN 0.344 nan 8.190 nan 0.000 0.451 1083 F N 0.740 120.693 119.950 0.006 0.000 2.161 1083 F HA -0.233 4.294 4.527 -0.001 0.000 0.300 1083 F C 2.600 178.421 175.800 0.034 0.000 1.089 1083 F CA 0.832 58.846 58.000 0.024 0.000 1.282 1083 F CB -0.386 38.637 39.000 0.038 0.000 1.010 1083 F HN 0.193 nan 8.300 nan 0.000 0.485 1084 A N 0.550 123.516 122.820 0.243 0.000 1.933 1084 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 1084 A C 2.064 179.679 177.584 0.053 0.000 1.175 1084 A CA 1.333 53.461 52.037 0.152 0.000 0.628 1084 A CB -0.879 18.244 19.000 0.204 0.000 0.814 1084 A HN 0.411 nan 8.150 nan 0.000 0.444 1085 I N -0.941 119.589 120.570 -0.067 0.000 2.286 1085 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 1085 I C 2.738 178.915 176.117 0.101 0.000 1.104 1085 I CA 1.200 62.463 61.300 -0.062 0.000 1.397 1085 I CB -0.402 37.455 38.000 -0.237 0.000 1.072 1085 I HN 0.401 nan 8.210 nan 0.000 0.417 1086 Q N 0.744 120.621 119.800 0.129 0.000 2.084 1086 Q HA -0.276 4.064 4.340 -0.001 0.000 0.202 1086 Q C 2.212 178.302 176.000 0.150 0.000 0.978 1086 Q CA 1.705 57.623 55.803 0.192 0.000 0.844 1086 Q CB -0.147 28.733 28.738 0.236 0.000 0.898 1086 Q HN 0.366 nan 8.270 nan 0.000 0.426 1087 K N 0.134 120.608 120.400 0.124 0.000 2.097 1087 K HA -0.166 4.153 4.320 -0.001 0.000 0.205 1087 K C 1.756 178.421 176.600 0.107 0.000 1.050 1087 K CA 0.977 57.321 56.287 0.094 0.000 0.938 1087 K CB -0.141 32.412 32.500 0.087 0.000 0.718 1087 K HN 0.131 nan 8.250 nan 0.000 0.442 1088 F N 1.238 121.192 119.950 0.007 0.000 2.234 1088 F HA -0.020 4.506 4.527 -0.001 0.000 0.299 1088 F C 0.475 176.275 175.800 -0.001 0.000 1.087 1088 F CA 0.921 58.916 58.000 -0.009 0.000 1.340 1088 F CB 0.333 39.311 39.000 -0.035 0.000 1.031 1088 F HN -0.153 nan 8.300 nan 0.000 0.500 1089 K N 1.895 122.299 120.400 0.008 0.000 2.814 1089 K HA 0.289 4.608 4.320 -0.001 0.000 0.205 1089 K C -2.879 173.724 176.600 0.005 0.000 1.093 1089 K CA -1.993 54.246 56.287 -0.081 0.000 1.035 1089 K CB 0.658 33.182 32.500 0.039 0.000 1.220 1089 K HN -0.092 nan 8.250 nan 0.000 0.576 1090 P HA 0.222 nan 4.420 nan 0.000 0.272 1090 P C -0.829 176.445 177.300 -0.042 0.000 1.230 1090 P CA -0.410 62.727 63.100 0.063 0.000 0.788 1090 P CB 1.562 33.300 31.700 0.064 0.000 0.949 1091 A N 2.165 124.906 122.820 -0.132 0.000 2.387 1091 A HA 0.638 4.958 4.320 -0.001 0.000 0.303 1091 A C -1.707 175.653 177.584 -0.373 0.000 1.145 1091 A CA -1.266 50.545 52.037 -0.376 0.000 0.801 1091 A CB 0.432 18.988 19.000 -0.740 0.000 1.342 1091 A HN 0.381 nan 8.150 nan 0.000 0.440 1092 P HA 0.092 nan 4.420 nan 0.000 0.225 1092 P C -0.197 177.008 177.300 -0.158 0.000 1.156 1092 P CA 1.115 64.126 63.100 -0.148 0.000 0.787 1092 P CB -0.151 31.531 31.700 -0.030 0.000 0.802 1093 F N -1.858 117.800 119.950 -0.487 0.000 2.613 1093 F HA 0.672 5.199 4.527 -0.001 0.000 0.310 1093 F C -1.540 173.659 175.800 -1.002 0.000 1.085 1093 F CA -2.057 55.606 58.000 -0.562 0.000 0.945 1093 F CB 0.662 39.469 39.000 -0.321 0.000 1.298 1093 F HN -0.345 nan 8.300 nan 0.000 0.455 1094 Y N 2.448 122.515 120.300 -0.389 0.000 2.409 1094 Y HA 0.703 5.253 4.550 -0.001 0.000 0.343 1094 Y C -1.106 174.600 175.900 -0.323 0.000 0.973 1094 Y CA -1.102 56.670 58.100 -0.546 0.000 1.064 1094 Y CB 2.212 39.961 38.460 -1.185 0.000 1.207 1094 Y HN 0.789 nan 8.280 nan 0.000 0.452 1095 L N 4.725 125.953 121.223 0.008 0.000 2.372 1095 L HA 0.624 4.963 4.340 -0.001 0.000 0.274 1095 L C -1.998 175.097 176.870 0.374 0.000 0.988 1095 L CA -0.624 54.290 54.840 0.124 0.000 0.833 1095 L CB 0.415 42.622 42.059 0.246 0.000 1.236 1095 L HN 0.523 nan 8.230 nan 0.000 0.410 1096 F N 3.244 123.335 119.950 0.236 0.000 2.467 1096 F HA 0.397 4.923 4.527 -0.001 0.000 0.336 1096 F C -0.156 175.739 175.800 0.158 0.000 1.123 1096 F CA -1.011 57.118 58.000 0.215 0.000 0.964 1096 F CB 1.995 41.156 39.000 0.267 0.000 1.136 1096 F HN 0.403 nan 8.300 nan 0.000 0.447 1097 D N 4.624 125.213 120.400 0.315 0.000 2.460 1097 D HA 0.096 4.735 4.640 -0.001 0.000 0.232 1097 D C 0.060 176.454 176.300 0.155 0.000 1.079 1097 D CA 0.014 54.133 54.000 0.199 0.000 0.864 1097 D CB 0.507 41.398 40.800 0.153 0.000 1.048 1097 D HN 0.513 nan 8.370 nan 0.000 0.523 1098 E N 2.527 122.812 120.200 0.140 0.000 2.360 1098 E HA -0.211 4.139 4.350 -0.001 0.000 0.238 1098 E C 1.317 177.964 176.600 0.078 0.000 1.186 1098 E CA 0.531 56.983 56.400 0.087 0.000 0.719 1098 E CB -1.661 28.067 29.700 0.047 0.000 1.236 1098 E HN 0.796 nan 8.360 nan 0.000 0.386 1099 I N -2.353 118.278 120.570 0.102 0.000 3.001 1099 I HA -0.152 4.018 4.170 -0.001 0.000 0.268 1099 I C 1.535 177.675 176.117 0.039 0.000 1.267 1099 I CA 1.677 63.005 61.300 0.047 0.000 1.472 1099 I CB -0.169 37.815 38.000 -0.028 0.000 1.089 1099 I HN -0.070 nan 8.210 nan 0.000 0.468 1100 D N 1.396 121.829 120.400 0.054 0.000 2.360 1100 D HA 0.146 4.786 4.640 -0.001 0.000 0.210 1100 D C 1.984 178.292 176.300 0.013 0.000 1.047 1100 D CA 0.588 54.614 54.000 0.044 0.000 0.854 1100 D CB 0.088 40.928 40.800 0.067 0.000 0.936 1100 D HN 0.293 nan 8.370 nan 0.000 0.514 1101 A N 0.644 123.436 122.820 -0.047 0.000 1.917 1101 A HA -0.225 4.094 4.320 -0.001 0.000 0.219 1101 A C 1.656 179.097 177.584 -0.239 0.000 1.182 1101 A CA 1.308 53.240 52.037 -0.175 0.000 0.633 1101 A CB -0.810 17.996 19.000 -0.324 0.000 0.819 1101 A HN 0.411 nan 8.150 nan 0.000 0.448 1102 H N -1.196 117.904 119.070 0.050 0.000 2.529 1102 H HA 0.357 4.912 4.556 -0.001 0.000 0.277 1102 H C 0.328 175.677 175.328 0.035 0.000 1.004 1102 H CA -0.173 55.902 56.048 0.044 0.000 1.167 1102 H CB -0.189 29.593 29.762 0.034 0.000 1.445 1102 H HN 0.334 nan 8.280 nan 0.000 0.554 1103 L N 0.804 122.089 121.223 0.103 0.000 2.475 1103 L HA 0.086 4.425 4.340 -0.001 0.000 0.253 1103 L C 0.576 177.479 176.870 0.055 0.000 1.198 1103 L CA -0.248 54.632 54.840 0.067 0.000 0.814 1103 L CB 0.622 42.705 42.059 0.040 0.000 1.134 1103 L HN 0.009 nan 8.230 nan 0.000 0.478 1104 D N 0.015 120.435 120.400 0.032 0.000 2.264 1104 D HA 0.016 4.655 4.640 -0.001 0.000 0.249 1104 D C 0.461 176.764 176.300 0.005 0.000 1.070 1104 D CA -0.166 53.843 54.000 0.015 0.000 0.912 1104 D CB 1.656 42.459 40.800 0.005 0.000 1.193 1104 D HN 0.580 nan 8.370 nan 0.000 0.427 1105 D N 2.137 122.534 120.400 -0.005 0.000 2.154 1105 D HA -0.268 4.371 4.640 -0.001 0.000 0.190 1105 D C 1.623 177.917 176.300 -0.011 0.000 1.003 1105 D CA 2.310 56.306 54.000 -0.007 0.000 0.849 1105 D CB 0.054 40.837 40.800 -0.028 0.000 0.942 1105 D HN 0.362 nan 8.370 nan 0.000 0.446 1106 A N -0.419 122.389 122.820 -0.020 0.000 2.032 1106 A HA -0.236 4.084 4.320 -0.001 0.000 0.221 1106 A C 2.000 179.566 177.584 -0.030 0.000 1.165 1106 A CA 1.973 53.994 52.037 -0.026 0.000 0.645 1106 A CB -0.870 18.112 19.000 -0.030 0.000 0.807 1106 A HN 0.525 nan 8.150 nan 0.000 0.453 1107 N N -0.912 117.771 118.700 -0.027 0.000 2.415 1107 N HA 0.044 4.784 4.740 -0.001 0.000 0.176 1107 N C 1.348 176.850 175.510 -0.013 0.000 1.042 1107 N CA 0.683 53.712 53.050 -0.035 0.000 0.902 1107 N CB 0.053 38.515 38.487 -0.042 0.000 0.986 1107 N HN 0.215 nan 8.380 nan 0.000 0.447 1108 V N 1.742 121.659 119.914 0.004 0.000 2.287 1108 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 1108 V C 2.333 178.437 176.094 0.016 0.000 1.053 1108 V CA 1.672 63.985 62.300 0.021 0.000 1.027 1108 V CB -0.430 31.411 31.823 0.030 0.000 0.646 1108 V HN 0.318 nan 8.190 nan 0.000 0.447 1109 K N -0.249 120.153 120.400 0.003 0.000 2.063 1109 K HA -0.238 4.082 4.320 -0.001 0.000 0.208 1109 K C 2.331 178.923 176.600 -0.013 0.000 1.048 1109 K CA 1.651 57.935 56.287 -0.005 0.000 0.928 1109 K CB -0.093 32.400 32.500 -0.011 0.000 0.713 1109 K HN 0.196 nan 8.250 nan 0.000 0.442 1110 R N -0.030 120.458 120.500 -0.020 0.000 2.115 1110 R HA -0.029 4.311 4.340 -0.001 0.000 0.230 1110 R C 2.063 178.360 176.300 -0.006 0.000 1.111 1110 R CA 0.903 56.986 56.100 -0.028 0.000 0.976 1110 R CB -0.246 30.025 30.300 -0.048 0.000 0.870 1110 R HN 0.045 nan 8.270 nan 0.000 0.445 1111 V N 0.184 120.114 119.914 0.027 0.000 2.270 1111 V HA -0.213 3.906 4.120 -0.001 0.000 0.245 1111 V C 2.225 178.340 176.094 0.036 0.000 1.043 1111 V CA 1.987 64.343 62.300 0.093 0.000 1.014 1111 V CB -0.745 31.154 31.823 0.127 0.000 0.645 1111 V HN 0.440 nan 8.190 nan 0.000 0.447 1112 A N 0.576 123.408 122.820 0.019 0.000 1.933 1112 A HA -0.299 4.021 4.320 -0.001 0.000 0.218 1112 A C 2.003 179.550 177.584 -0.062 0.000 1.175 1112 A CA 2.221 54.252 52.037 -0.011 0.000 0.628 1112 A CB -0.708 18.294 19.000 0.004 0.000 0.814 1112 A HN 0.731 nan 8.150 nan 0.000 0.444 1113 D N -0.698 119.669 120.400 -0.055 0.000 2.144 1113 D HA -0.143 4.497 4.640 -0.001 0.000 0.200 1113 D C 1.696 177.927 176.300 -0.116 0.000 0.978 1113 D CA 1.243 55.198 54.000 -0.075 0.000 0.833 1113 D CB -0.252 40.515 40.800 -0.056 0.000 0.961 1113 D HN 0.223 nan 8.370 nan 0.000 0.470 1114 L N 0.326 121.475 121.223 -0.122 0.000 2.083 1114 L HA 0.034 4.373 4.340 -0.001 0.000 0.209 1114 L C 2.132 178.805 176.870 -0.327 0.000 1.083 1114 L CA 1.463 56.194 54.840 -0.182 0.000 0.752 1114 L CB -0.593 41.372 42.059 -0.155 0.000 0.899 1114 L HN 0.233 nan 8.230 nan 0.000 0.433 1115 I N -0.552 119.795 120.570 -0.372 0.000 2.202 1115 I HA -0.315 3.854 4.170 -0.001 0.000 0.242 1115 I C 2.538 178.291 176.117 -0.606 0.000 1.091 1115 I CA 1.483 62.378 61.300 -0.675 0.000 1.368 1115 I CB -0.330 37.394 38.000 -0.459 0.000 1.058 1115 I HN 0.283 nan 8.210 nan 0.000 0.410 1116 K N 0.923 121.131 120.400 -0.320 0.000 2.074 1116 K HA -0.236 4.084 4.320 -0.001 0.000 0.209 1116 K C 1.924 178.415 176.600 -0.183 0.000 1.048 1116 K CA 1.748 57.911 56.287 -0.207 0.000 0.926 1116 K CB 0.058 32.486 32.500 -0.119 0.000 0.713 1116 K HN 0.258 nan 8.250 nan 0.000 0.444 1117 E N 0.095 120.186 120.200 -0.181 0.000 2.158 1117 E HA -0.057 4.292 4.350 -0.001 0.000 0.191 1117 E C 1.927 178.457 176.600 -0.115 0.000 0.982 1117 E CA 1.046 57.373 56.400 -0.122 0.000 0.823 1117 E CB -0.031 29.609 29.700 -0.100 0.000 0.766 1117 E HN 0.291 nan 8.360 nan 0.000 0.468 1118 S N 1.347 116.930 115.700 -0.194 0.000 2.522 1118 S HA -0.061 4.408 4.470 -0.001 0.000 0.227 1118 S C 1.936 176.588 174.600 0.087 0.000 0.986 1118 S CA 0.805 58.963 58.200 -0.070 0.000 0.929 1118 S CB -0.174 62.971 63.200 -0.091 0.000 0.769 1118 S HN 0.340 nan 8.310 nan 0.000 0.529 1119 S N 0.903 116.576 115.700 -0.045 0.000 2.607 1119 S HA 0.155 4.624 4.470 -0.001 0.000 0.224 1119 S C 1.361 176.020 174.600 0.099 0.000 0.969 1119 S CA 0.181 58.469 58.200 0.148 0.000 0.927 1119 S CB -0.139 63.088 63.200 0.046 0.000 0.772 1119 S HN 0.120 nan 8.310 nan 0.000 0.533 1120 K N 1.673 122.099 120.400 0.043 0.000 2.365 1120 K HA 0.120 4.440 4.320 -0.001 0.000 0.199 1120 K C 1.953 178.583 176.600 0.050 0.000 1.045 1120 K CA 1.237 57.542 56.287 0.030 0.000 0.962 1120 K CB -0.057 32.446 32.500 0.005 0.000 0.759 1120 K HN 0.798 nan 8.250 nan 0.000 0.469 1121 E N -1.289 118.959 120.200 0.080 0.000 2.421 1121 E HA 0.135 4.485 4.350 -0.001 0.000 0.209 1121 E C -0.396 176.268 176.600 0.106 0.000 0.871 1121 E CA -0.064 56.384 56.400 0.080 0.000 1.064 1121 E CB 0.723 30.462 29.700 0.065 0.000 1.075 1121 E HN -0.014 nan 8.360 nan 0.000 0.513 1122 S N 0.008 115.816 115.700 0.180 0.000 2.667 1122 S HA 0.284 4.754 4.470 -0.001 0.000 0.292 1122 S C -1.131 173.581 174.600 0.187 0.000 1.126 1122 S CA -0.817 57.477 58.200 0.155 0.000 0.881 1122 S CB 1.834 65.135 63.200 0.168 0.000 1.132 1122 S HN 0.253 nan 8.310 nan 0.000 0.492 1123 Q N 0.280 120.120 119.800 0.066 0.000 2.243 1123 Q HA 0.557 4.897 4.340 -0.001 0.000 0.252 1123 Q C -1.902 174.067 176.000 -0.053 0.000 0.909 1123 Q CA -0.196 55.656 55.803 0.082 0.000 0.922 1123 Q CB 0.497 29.260 28.738 0.042 0.000 1.215 1123 Q HN 0.563 nan 8.270 nan 0.000 0.427 1124 F N 3.575 123.540 119.950 0.025 0.000 2.547 1124 F HA 0.513 5.040 4.527 -0.001 0.000 0.316 1124 F C -0.516 175.242 175.800 -0.071 0.000 1.121 1124 F CA -0.605 57.354 58.000 -0.067 0.000 0.911 1124 F CB 1.551 40.473 39.000 -0.130 0.000 1.179 1124 F HN 0.401 nan 8.300 nan 0.000 0.443 1125 I N 4.349 124.942 120.570 0.039 0.000 2.410 1125 I HA 0.501 4.671 4.170 -0.001 0.000 0.286 1125 I C -1.238 174.919 176.117 0.067 0.000 1.009 1125 I CA -0.819 60.507 61.300 0.043 0.000 1.111 1125 I CB 1.738 39.741 38.000 0.007 0.000 1.262 1125 I HN 0.175 nan 8.210 nan 0.000 0.443 1126 V N 7.249 127.230 119.914 0.111 0.000 2.483 1126 V HA 0.450 4.569 4.120 -0.001 0.000 0.297 1126 V C 0.032 176.214 176.094 0.146 0.000 1.027 1126 V CA -0.523 61.886 62.300 0.181 0.000 0.855 1126 V CB 2.105 34.058 31.823 0.217 0.000 0.995 1126 V HN 0.487 nan 8.190 nan 0.000 0.424 1127 I N 4.196 124.863 120.570 0.162 0.000 2.325 1127 I HA 0.536 4.705 4.170 -0.001 0.000 0.291 1127 I C 0.279 176.461 176.117 0.108 0.000 1.019 1127 I CA 0.358 61.725 61.300 0.111 0.000 1.302 1127 I CB 1.515 39.576 38.000 0.103 0.000 1.401 1127 I HN 0.696 nan 8.210 nan 0.000 0.485 1128 T N 6.137 120.738 114.554 0.078 0.000 2.868 1128 T HA 0.516 4.866 4.350 -0.001 0.000 0.306 1128 T C -0.159 174.564 174.700 0.038 0.000 1.224 1128 T CA -0.493 61.647 62.100 0.066 0.000 1.012 1128 T CB 1.356 70.275 68.868 0.084 0.000 1.221 1128 T HN 0.467 nan 8.240 nan 0.000 0.499 1129 L N 2.624 123.863 121.223 0.027 0.000 2.965 1129 L HA 0.436 4.775 4.340 -0.001 0.000 0.254 1129 L C 0.444 177.331 176.870 0.028 0.000 1.220 1129 L CA -0.424 54.422 54.840 0.011 0.000 1.023 1129 L CB 0.155 42.203 42.059 -0.019 0.000 1.355 1129 L HN 0.269 nan 8.230 nan 0.000 0.545 1130 R N 0.393 120.918 120.500 0.042 0.000 2.295 1130 R HA 0.197 4.536 4.340 -0.001 0.000 0.324 1130 R C 0.140 176.466 176.300 0.044 0.000 0.968 1130 R CA -0.484 55.648 56.100 0.052 0.000 0.837 1130 R CB 1.601 31.935 30.300 0.057 0.000 1.133 1130 R HN 0.020 nan 8.270 nan 0.000 0.450 1131 D N 1.505 121.932 120.400 0.044 0.000 2.149 1131 D HA -0.130 4.509 4.640 -0.001 0.000 0.198 1131 D C 1.573 177.890 176.300 0.028 0.000 0.990 1131 D CA 1.338 55.358 54.000 0.034 0.000 0.839 1131 D CB 0.452 41.273 40.800 0.036 0.000 0.948 1131 D HN 0.195 nan 8.370 nan 0.000 0.460 1132 V N 1.214 121.146 119.914 0.030 0.000 2.515 1132 V HA -0.208 3.912 4.120 -0.001 0.000 0.250 1132 V C 2.529 178.634 176.094 0.019 0.000 1.058 1132 V CA 0.956 63.268 62.300 0.020 0.000 1.064 1132 V CB -0.281 31.552 31.823 0.018 0.000 0.675 1132 V HN 0.199 nan 8.190 nan 0.000 0.461 1133 M N -1.139 118.480 119.600 0.030 0.000 2.067 1133 M HA -0.181 4.299 4.480 -0.001 0.000 0.260 1133 M C 2.277 178.593 176.300 0.027 0.000 1.069 1133 M CA 2.023 57.343 55.300 0.035 0.000 1.117 1133 M CB -0.790 31.844 32.600 0.057 0.000 1.334 1133 M HN 0.310 nan 8.290 nan 0.000 0.407 1134 M N -0.009 119.608 119.600 0.028 0.000 2.115 1134 M HA -0.228 4.251 4.480 -0.001 0.000 0.258 1134 M C 2.298 178.606 176.300 0.014 0.000 1.071 1134 M CA 2.375 57.688 55.300 0.023 0.000 1.100 1134 M CB -0.486 32.127 32.600 0.022 0.000 1.292 1134 M HN 0.348 nan 8.290 nan 0.000 0.415 1135 A N 0.116 122.943 122.820 0.012 0.000 1.997 1135 A HA -0.221 4.098 4.320 -0.001 0.000 0.221 1135 A C 1.734 179.318 177.584 0.000 0.000 1.172 1135 A CA 2.163 54.204 52.037 0.006 0.000 0.645 1135 A CB -0.902 18.102 19.000 0.006 0.000 0.813 1135 A HN 0.598 nan 8.150 nan 0.000 0.454 1136 N N -0.234 118.464 118.700 -0.003 0.000 2.463 1136 N HA 0.167 4.906 4.740 -0.001 0.000 0.181 1136 N C 0.658 176.160 175.510 -0.013 0.000 1.078 1136 N CA 0.790 53.831 53.050 -0.014 0.000 0.902 1136 N CB -0.358 38.114 38.487 -0.024 0.000 0.970 1136 N HN 0.495 nan 8.380 nan 0.000 0.451 1137 A N 0.618 123.437 122.820 -0.002 0.000 2.386 1137 A HA 0.121 4.441 4.320 -0.001 0.000 0.248 1137 A C 0.801 178.388 177.584 0.005 0.000 1.082 1137 A CA -0.200 51.839 52.037 0.004 0.000 0.789 1137 A CB 0.450 19.459 19.000 0.015 0.000 1.025 1137 A HN 0.090 nan 8.150 nan 0.000 0.490 1138 D N -0.042 120.363 120.400 0.009 0.000 2.234 1138 D HA 0.027 4.666 4.640 -0.001 0.000 0.205 1138 D C 0.524 176.829 176.300 0.008 0.000 0.962 1138 D CA 1.351 55.355 54.000 0.008 0.000 0.855 1138 D CB 0.307 41.114 40.800 0.012 0.000 0.951 1138 D HN 0.578 nan 8.370 nan 0.000 0.500 1139 K N 0.118 120.525 120.400 0.011 0.000 2.532 1139 K HA 0.506 4.825 4.320 -0.001 0.000 0.265 1139 K C -1.790 174.817 176.600 0.011 0.000 0.948 1139 K CA -0.575 55.718 56.287 0.009 0.000 0.842 1139 K CB 2.039 34.542 32.500 0.006 0.000 1.392 1139 K HN -0.220 nan 8.250 nan 0.000 0.436 1140 I N 3.839 124.414 120.570 0.009 0.000 2.545 1140 I HA 0.417 4.587 4.170 -0.001 0.000 0.292 1140 I C -0.788 175.334 176.117 0.008 0.000 1.040 1140 I CA -1.111 60.195 61.300 0.011 0.000 1.068 1140 I CB 1.833 39.839 38.000 0.011 0.000 1.251 1140 I HN 0.436 nan 8.210 nan 0.000 0.424 1141 I N 3.807 124.382 120.570 0.009 0.000 2.509 1141 I HA 0.545 4.715 4.170 -0.001 0.000 0.293 1141 I C 0.350 176.471 176.117 0.006 0.000 1.020 1141 I CA -0.378 60.925 61.300 0.005 0.000 1.088 1141 I CB 1.782 39.783 38.000 0.003 0.000 1.267 1141 I HN 0.630 nan 8.210 nan 0.000 0.430 1142 G N 4.850 113.652 108.800 0.003 0.000 2.420 1142 G HA2 0.670 4.630 3.960 -0.001 0.000 0.331 1142 G HA3 0.670 4.630 3.960 -0.001 0.000 0.331 1142 G C -1.258 173.643 174.900 0.001 0.000 1.168 1142 G CA -0.358 44.744 45.100 0.003 0.000 0.936 1142 G HN 0.317 nan 8.290 nan 0.000 0.479 1143 V N 0.771 120.686 119.914 0.001 0.000 2.789 1143 V HA 0.834 4.954 4.120 -0.001 0.000 0.311 1143 V C -0.088 176.005 176.094 -0.002 0.000 1.073 1143 V CA -0.710 61.590 62.300 0.001 0.000 0.921 1143 V CB 1.672 33.497 31.823 0.003 0.000 1.009 1143 V HN 1.208 nan 8.190 nan 0.000 0.426 1144 S N 3.822 119.521 115.700 -0.003 0.000 2.570 1144 S HA 0.840 5.310 4.470 -0.001 0.000 0.270 1144 S C -0.859 173.739 174.600 -0.004 0.000 1.149 1144 S CA -0.766 57.431 58.200 -0.004 0.000 0.837 1144 S CB 2.170 65.367 63.200 -0.005 0.000 1.124 1144 S HN 0.787 nan 8.310 nan 0.000 0.465 1149 V N 0.734 120.648 119.914 -0.001 0.000 2.459 1149 V HA 0.638 4.757 4.120 -0.001 0.000 0.295 1149 V C 0.428 176.521 176.094 -0.001 0.000 1.029 1149 V CA -0.735 61.564 62.300 -0.001 0.000 0.874 1149 V CB 1.557 33.379 31.823 -0.002 0.000 0.985 1149 V HN 0.791 nan 8.190 nan 0.000 0.438 1150 S N 4.026 119.725 115.700 -0.001 0.000 2.584 1150 S HA 0.514 4.984 4.470 -0.001 0.000 0.273 1150 S C -0.231 174.367 174.600 -0.002 0.000 1.311 1150 S CA -0.542 57.657 58.200 -0.001 0.000 1.034 1150 S CB 1.006 64.206 63.200 -0.000 0.000 0.939 1150 S HN 0.735 nan 8.310 nan 0.000 0.513 1151 K N 1.575 121.973 120.400 -0.003 0.000 2.426 1151 K HA 0.691 5.011 4.320 -0.001 0.000 0.251 1151 K C -1.845 174.752 176.600 -0.004 0.000 0.941 1151 K CA -0.617 55.668 56.287 -0.004 0.000 0.808 1151 K CB 1.496 33.994 32.500 -0.004 0.000 1.265 1151 K HN 0.440 nan 8.250 nan 0.000 0.432 1152 V N 2.739 122.650 119.914 -0.004 0.000 2.876 1152 V HA 0.595 4.714 4.120 -0.001 0.000 0.312 1152 V C -1.048 175.043 176.094 -0.005 0.000 1.085 1152 V CA -0.797 61.500 62.300 -0.004 0.000 0.945 1152 V CB 2.087 33.906 31.823 -0.006 0.000 1.017 1152 V HN 0.593 nan 8.190 nan 0.000 0.428 1153 V N 1.463 121.375 119.914 -0.004 0.000 3.012 1153 V HA 0.459 4.579 4.120 -0.001 0.000 0.307 1153 V C -0.267 175.825 176.094 -0.003 0.000 1.166 1153 V CA -0.613 61.685 62.300 -0.004 0.000 0.974 1153 V CB 2.466 34.287 31.823 -0.003 0.000 1.040 1153 V HN 0.816 nan 8.190 nan 0.000 0.428 1154 S N 3.691 119.389 115.700 -0.003 0.000 2.523 1154 S HA 0.728 5.197 4.470 -0.001 0.000 0.275 1154 S C -0.469 174.131 174.600 -0.001 0.000 1.281 1154 S CA -0.308 57.891 58.200 -0.002 0.000 1.050 1154 S CB 0.345 63.543 63.200 -0.004 0.000 0.937 1154 S HN 0.461 nan 8.310 nan 0.000 0.492 1155 L N 2.516 123.739 121.223 0.001 0.000 2.354 1155 L HA 0.527 4.866 4.340 -0.001 0.000 0.269 1155 L C 0.339 177.210 176.870 0.002 0.000 1.005 1155 L CA -0.730 54.111 54.840 0.002 0.000 0.819 1155 L CB 2.167 44.227 42.059 0.002 0.000 1.311 1155 L HN 0.656 nan 8.230 nan 0.000 0.423 1156 S N 0.835 116.536 115.700 0.002 0.000 2.632 1156 S HA 0.245 4.714 4.470 -0.001 0.000 0.271 1156 S C 0.795 175.397 174.600 0.004 0.000 1.260 1156 S CA -0.729 57.473 58.200 0.002 0.000 1.010 1156 S CB 1.525 64.726 63.200 0.002 0.000 0.965 1156 S HN 0.573 nan 8.310 nan 0.000 0.534 1157 L N 1.440 122.666 121.223 0.004 0.000 2.013 1157 L HA -0.151 4.188 4.340 -0.001 0.000 0.212 1157 L C 2.248 179.122 176.870 0.006 0.000 1.073 1157 L CA 2.146 56.989 54.840 0.006 0.000 0.753 1157 L CB -1.206 40.856 42.059 0.005 0.000 0.890 1157 L HN 0.857 nan 8.230 nan 0.000 0.432 1158 E N 0.083 120.286 120.200 0.005 0.000 2.058 1158 E HA -0.240 4.110 4.350 -0.001 0.000 0.194 1158 E C 2.005 178.607 176.600 0.004 0.000 0.997 1158 E CA 1.943 58.346 56.400 0.005 0.000 0.801 1158 E CB -0.450 29.252 29.700 0.004 0.000 0.746 1158 E HN 0.640 nan 8.360 nan 0.000 0.450 1159 K N 0.644 121.045 120.400 0.003 0.000 2.167 1159 K HA 0.204 4.523 4.320 -0.001 0.000 0.203 1159 K C 2.331 178.933 176.600 0.003 0.000 1.052 1159 K CA 0.993 57.281 56.287 0.002 0.000 0.956 1159 K CB -0.193 32.308 32.500 0.001 0.000 0.735 1159 K HN 0.111 nan 8.250 nan 0.000 0.451 1160 A N 2.095 124.917 122.820 0.004 0.000 1.908 1160 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 1160 A C 2.259 179.846 177.584 0.006 0.000 1.181 1160 A CA 1.799 53.839 52.037 0.005 0.000 0.627 1160 A CB -0.571 18.433 19.000 0.007 0.000 0.818 1160 A HN 0.292 nan 8.150 nan 0.000 0.445 1161 M N -1.334 118.270 119.600 0.007 0.000 2.229 1161 M HA -0.114 4.366 4.480 -0.001 0.000 0.264 1161 M C 2.110 178.415 176.300 0.007 0.000 1.063 1161 M CA 1.623 56.929 55.300 0.010 0.000 1.114 1161 M CB -0.086 32.522 32.600 0.012 0.000 1.387 1161 M HN 0.382 nan 8.290 nan 0.000 0.420 1162 K N 0.123 120.526 120.400 0.005 0.000 2.103 1162 K HA -0.049 4.271 4.320 -0.001 0.000 0.204 1162 K C 1.587 178.186 176.600 -0.002 0.000 1.052 1162 K CA 1.101 57.389 56.287 0.002 0.000 0.945 1162 K CB -0.019 32.482 32.500 0.002 0.000 0.722 1162 K HN 0.231 nan 8.250 nan 0.000 0.443 1163 I N 0.656 121.224 120.570 -0.003 0.000 2.315 1163 I HA -0.264 3.906 4.170 -0.001 0.000 0.248 1163 I C 2.070 178.180 176.117 -0.012 0.000 1.117 1163 I CA 0.781 62.076 61.300 -0.008 0.000 1.404 1163 I CB -0.059 37.937 38.000 -0.006 0.000 1.071 1163 I HN 0.133 nan 8.210 nan 0.000 0.419 1164 L N 0.690 121.908 121.223 -0.008 0.000 2.017 1164 L HA -0.260 4.079 4.340 -0.001 0.000 0.208 1164 L C 2.635 179.491 176.870 -0.023 0.000 1.073 1164 L CA 1.987 56.819 54.840 -0.013 0.000 0.745 1164 L CB -0.491 41.569 42.059 0.001 0.000 0.894 1164 L HN 0.327 nan 8.230 nan 0.000 0.432 1165 E N -0.413 119.782 120.200 -0.008 0.000 2.118 1165 E HA -0.294 4.055 4.350 -0.001 0.000 0.195 1165 E C 1.840 178.425 176.600 -0.025 0.000 0.992 1165 E CA 1.769 58.166 56.400 -0.006 0.000 0.804 1165 E CB -0.194 29.511 29.700 0.010 0.000 0.741 1165 E HN 0.635 nan 8.360 nan 0.000 0.458 1166 E N 0.324 120.510 120.200 -0.024 0.000 2.077 1166 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 1166 E C 2.272 178.841 176.600 -0.051 0.000 0.989 1166 E CA 1.348 57.729 56.400 -0.031 0.000 0.800 1166 E CB -0.131 29.556 29.700 -0.022 0.000 0.746 1166 E HN 0.416 nan 8.360 nan 0.000 0.452 1167 I N 0.786 121.322 120.570 -0.056 0.000 2.202 1167 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 1167 I C 2.604 178.643 176.117 -0.130 0.000 1.091 1167 I CA 0.860 62.113 61.300 -0.078 0.000 1.368 1167 I CB -0.102 37.858 38.000 -0.067 0.000 1.058 1167 I HN -0.037 nan 8.210 nan 0.000 0.410 1168 R N 1.720 122.129 120.500 -0.151 0.000 2.127 1168 R HA -0.212 4.127 4.340 -0.001 0.000 0.238 1168 R C 2.151 178.278 176.300 -0.288 0.000 1.134 1168 R CA 1.670 57.603 56.100 -0.277 0.000 0.975 1168 R CB -0.426 29.743 30.300 -0.219 0.000 0.865 1168 R HN 0.283 nan 8.270 nan 0.000 0.447 1169 K N -0.121 120.183 120.400 -0.159 0.000 2.057 1169 K HA -0.153 4.167 4.320 -0.001 0.000 0.207 1169 K C 1.353 177.881 176.600 -0.120 0.000 1.049 1169 K CA 1.386 57.603 56.287 -0.117 0.000 0.931 1169 K CB 0.037 32.502 32.500 -0.057 0.000 0.714 1169 K HN -0.037 nan 8.250 nan 0.000 0.440 1170 K N 0.693 121.027 120.400 -0.110 0.000 2.167 1170 K HA -0.082 4.238 4.320 -0.001 0.000 0.203 1170 K C 1.950 178.478 176.600 -0.119 0.000 1.052 1170 K CA 1.436 57.669 56.287 -0.091 0.000 0.956 1170 K CB 0.123 32.582 32.500 -0.068 0.000 0.735 1170 K HN 0.539 nan 8.250 nan 0.000 0.451 1171 Q N -1.259 118.436 119.800 -0.176 0.000 2.316 1171 Q HA 0.281 4.620 4.340 -0.001 0.000 0.235 1171 Q C 0.884 176.698 176.000 -0.310 0.000 0.863 1171 Q CA 0.331 56.018 55.803 -0.194 0.000 0.939 1171 Q CB 0.563 29.207 28.738 -0.157 0.000 1.108 1171 Q HN 0.111 nan 8.270 nan 0.000 0.522 1172 G N 1.179 109.651 108.800 -0.547 0.000 2.539 1172 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.256 1172 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.256 1172 G C -0.775 173.458 174.900 -1.112 0.000 1.233 1172 G CA -0.024 44.486 45.100 -0.984 0.000 0.936 1172 G HN 0.262 nan 8.290 nan 0.000 0.571 1173 W N 0.000 121.300 121.300 -0.000 0.000 2.388 1173 W HA 0.000 4.660 4.660 0.000 0.000 0.303 1173 W CA 0.000 57.342 57.345 -0.006 0.000 1.226 1173 W CB 0.000 29.459 29.460 -0.001 0.000 1.126 1173 W HN 0.000 nan 8.180 nan 0.000 0.535