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 3mwn_1_A DATA FIRST_RESID 1032 DATA SEQUENCE QRAAARLEAA EKLGSNHEAV VKEAGDACFS KYGYNKNPGE AGENQEKINK DATA SEQUENCE CYRDIDHYMR LINYTLVVGG TGPLDEWGIA GAREVYRTLN LPSAAYIAAF DATA SEQUENCE VFTRDRLCAP RDMSAQAGVE FCTALDYLIN SLS 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 1032 Q HA 0.000 nan 4.340 nan 0.000 0.214 1032 Q C 0.000 176.002 176.000 0.003 0.000 1.003 1032 Q CA 0.000 55.804 55.803 0.003 0.000 1.022 1032 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 1033 R N 0.328 120.830 120.500 0.003 0.000 2.622 1033 R HA 0.368 4.711 4.340 0.005 0.000 0.180 1033 R C 1.755 178.058 176.300 0.005 0.000 0.813 1033 R CA 1.572 57.674 56.100 0.003 0.000 1.049 1033 R CB -0.653 29.647 30.300 0.001 0.000 1.438 1033 R HN 0.091 nan 8.270 nan 0.000 0.636 1034 A N 1.625 124.448 122.820 0.006 0.000 1.906 1034 A HA -0.271 4.053 4.320 0.005 0.000 0.222 1034 A C 2.331 179.921 177.584 0.011 0.000 1.282 1034 A CA 3.092 55.134 52.037 0.009 0.000 0.675 1034 A CB -1.522 17.484 19.000 0.010 0.000 0.838 1034 A HN 0.537 nan 8.150 nan 0.000 0.469 1035 A N -0.697 122.129 122.820 0.009 0.000 1.985 1035 A HA -0.070 4.253 4.320 0.005 0.000 0.223 1035 A C 2.528 180.118 177.584 0.010 0.000 1.189 1035 A CA 3.119 55.161 52.037 0.009 0.000 0.658 1035 A CB -1.261 17.743 19.000 0.006 0.000 0.820 1035 A HN 1.482 nan 8.150 nan 0.000 0.464 1036 A N 0.575 123.402 122.820 0.011 0.000 1.835 1036 A HA -0.201 4.122 4.320 0.005 0.000 0.215 1036 A C 2.239 179.836 177.584 0.022 0.000 1.199 1036 A CA 2.129 54.174 52.037 0.014 0.000 0.615 1036 A CB -0.631 18.376 19.000 0.012 0.000 0.838 1036 A HN 0.756 nan 8.150 nan 0.000 0.444 1037 R N -0.771 119.742 120.500 0.021 0.000 2.075 1037 R HA 0.033 4.376 4.340 0.005 0.000 0.232 1037 R C 1.943 178.264 176.300 0.034 0.000 1.126 1037 R CA 1.188 57.306 56.100 0.029 0.000 0.963 1037 R CB -0.819 29.491 30.300 0.018 0.000 0.858 1037 R HN 0.354 nan 8.270 nan 0.000 0.435 1038 L N 1.567 122.805 121.223 0.026 0.000 1.941 1038 L HA -0.302 4.042 4.340 0.005 0.000 0.224 1038 L C 3.146 180.031 176.870 0.026 0.000 1.081 1038 L CA 2.889 57.745 54.840 0.026 0.000 0.784 1038 L CB -1.623 40.449 42.059 0.020 0.000 0.894 1038 L HN 0.605 nan 8.230 nan 0.000 0.436 1039 E N -0.423 119.788 120.200 0.017 0.000 2.164 1039 E HA -0.312 4.041 4.350 0.005 0.000 0.206 1039 E C 2.122 178.725 176.600 0.006 0.000 1.032 1039 E CA 2.336 58.741 56.400 0.008 0.000 0.832 1039 E CB -0.975 28.725 29.700 -0.000 0.000 0.742 1039 E HN 0.668 nan 8.360 nan 0.000 0.460 1040 A N 0.721 123.556 122.820 0.024 0.000 1.858 1040 A HA 0.239 4.562 4.320 0.005 0.000 0.216 1040 A C 2.906 180.533 177.584 0.072 0.000 1.190 1040 A CA 2.897 54.959 52.037 0.042 0.000 0.617 1040 A CB -0.955 18.120 19.000 0.125 0.000 0.827 1040 A HN 1.221 nan 8.150 nan 0.000 0.443 1041 A N -0.786 122.083 122.820 0.081 0.000 1.883 1041 A HA -0.021 4.302 4.320 0.005 0.000 0.217 1041 A C 2.204 179.808 177.584 0.033 0.000 1.186 1041 A CA 2.842 54.917 52.037 0.063 0.000 0.624 1041 A CB -1.287 17.737 19.000 0.039 0.000 0.822 1041 A HN 0.808 nan 8.150 nan 0.000 0.444 1042 E N -0.674 119.541 120.200 0.025 0.000 2.058 1042 E HA -0.233 4.120 4.350 0.005 0.000 0.194 1042 E C 2.289 178.898 176.600 0.014 0.000 0.997 1042 E CA 3.080 59.491 56.400 0.019 0.000 0.801 1042 E CB -1.410 28.300 29.700 0.016 0.000 0.746 1042 E HN 0.916 nan 8.360 nan 0.000 0.450 1043 K N 0.138 120.536 120.400 -0.003 0.000 2.032 1043 K HA 0.065 4.388 4.320 0.005 0.000 0.209 1043 K C 2.396 178.985 176.600 -0.018 0.000 1.048 1043 K CA 1.765 58.033 56.287 -0.032 0.000 0.927 1043 K CB -1.111 31.337 32.500 -0.086 0.000 0.712 1043 K HN 0.479 nan 8.250 nan 0.000 0.441 1044 L N 0.533 121.763 121.223 0.011 0.000 2.093 1044 L HA 0.129 4.472 4.340 0.005 0.000 0.208 1044 L C 2.646 179.578 176.870 0.104 0.000 1.085 1044 L CA 2.211 57.104 54.840 0.088 0.000 0.755 1044 L CB -0.850 41.343 42.059 0.224 0.000 0.904 1044 L HN 0.401 nan 8.230 nan 0.000 0.435 1045 G N -1.013 107.821 108.800 0.056 0.000 2.446 1045 G HA2 -0.338 3.625 3.960 0.005 0.000 0.217 1045 G HA3 -0.338 3.625 3.960 0.005 0.000 0.217 1045 G C 1.563 176.544 174.900 0.135 0.000 1.168 1045 G CA 1.107 46.241 45.100 0.057 0.000 0.771 1045 G HN 0.584 nan 8.290 nan 0.000 0.551 1046 S N -1.139 114.610 115.700 0.083 0.000 2.562 1046 S HA 0.069 4.542 4.470 0.005 0.000 0.221 1046 S C 0.731 175.364 174.600 0.055 0.000 0.975 1046 S CA 0.565 58.803 58.200 0.065 0.000 0.918 1046 S CB -0.057 63.161 63.200 0.031 0.000 0.772 1046 S HN 0.496 nan 8.310 nan 0.000 0.531 1047 N N 0.388 119.134 118.700 0.077 0.000 2.722 1047 N HA 0.296 5.039 4.740 0.005 0.000 0.242 1047 N C -0.022 175.554 175.510 0.111 0.000 1.398 1047 N CA -0.492 52.586 53.050 0.046 0.000 0.755 1047 N CB 0.518 39.011 38.487 0.011 0.000 1.268 1047 N HN 0.509 nan 8.380 nan 0.000 0.522 1048 H N -0.319 118.775 119.070 0.040 0.000 2.545 1048 H HA 0.357 4.917 4.556 0.007 0.000 0.251 1048 H C 0.889 176.258 175.328 0.069 0.000 0.934 1048 H CA -0.013 56.075 56.048 0.066 0.000 1.116 1048 H CB 0.017 29.816 29.762 0.062 0.000 1.439 1048 H HN 0.150 nan 8.280 nan 0.000 0.445 1049 E N 1.346 121.370 120.200 -0.293 0.000 2.219 1049 E HA -0.148 4.205 4.350 0.005 0.000 0.198 1049 E C 2.011 178.598 176.600 -0.022 0.000 0.998 1049 E CA 1.226 57.531 56.400 -0.158 0.000 0.818 1049 E CB -0.119 29.449 29.700 -0.220 0.000 0.741 1049 E HN 0.685 nan 8.360 nan 0.000 0.477 1050 A N 0.591 123.405 122.820 -0.010 0.000 2.081 1050 A HA 0.035 4.358 4.320 0.005 0.000 0.214 1050 A C 2.262 179.884 177.584 0.063 0.000 1.158 1050 A CA 0.450 52.503 52.037 0.027 0.000 0.724 1050 A CB 0.105 19.114 19.000 0.015 0.000 0.826 1050 A HN 0.151 nan 8.150 nan 0.000 0.463 1051 V N -1.387 118.582 119.914 0.092 0.000 2.949 1051 V HA -0.020 4.103 4.120 0.005 0.000 0.245 1051 V C 2.236 178.420 176.094 0.150 0.000 1.086 1051 V CA 1.288 63.670 62.300 0.137 0.000 1.097 1051 V CB 0.503 32.429 31.823 0.171 0.000 0.762 1051 V HN 0.257 nan 8.190 nan 0.000 0.470 1052 V N 0.198 120.193 119.914 0.135 0.000 2.323 1052 V HA -0.166 3.957 4.120 0.005 0.000 0.244 1052 V C 2.509 178.583 176.094 -0.034 0.000 1.041 1052 V CA 2.422 64.782 62.300 0.099 0.000 1.025 1052 V CB -0.396 31.519 31.823 0.154 0.000 0.656 1052 V HN 0.502 nan 8.190 nan 0.000 0.451 1053 K N -0.126 120.260 120.400 -0.022 0.000 2.026 1053 K HA -0.260 4.063 4.320 0.005 0.000 0.208 1053 K C 2.159 178.725 176.600 -0.057 0.000 1.048 1053 K CA 2.134 58.372 56.287 -0.081 0.000 0.929 1053 K CB -0.233 32.309 32.500 0.070 0.000 0.713 1053 K HN 0.565 nan 8.250 nan 0.000 0.439 1054 E N -0.112 120.112 120.200 0.040 0.000 2.065 1054 E HA -0.253 4.100 4.350 0.005 0.000 0.201 1054 E C 1.786 178.431 176.600 0.075 0.000 1.016 1054 E CA 1.606 58.067 56.400 0.101 0.000 0.818 1054 E CB -0.165 29.644 29.700 0.181 0.000 0.749 1054 E HN 0.430 nan 8.360 nan 0.000 0.453 1055 A N 0.671 123.544 122.820 0.090 0.000 1.902 1055 A HA -0.113 4.210 4.320 0.005 0.000 0.217 1055 A C 2.330 179.845 177.584 -0.115 0.000 1.181 1055 A CA 1.838 53.908 52.037 0.055 0.000 0.623 1055 A CB -1.329 17.726 19.000 0.093 0.000 0.818 1055 A HN 0.479 nan 8.150 nan 0.000 0.443 1056 G N 0.391 109.060 108.800 -0.218 0.000 2.679 1056 G HA2 -0.373 3.590 3.960 0.005 0.000 0.217 1056 G HA3 -0.373 3.590 3.960 0.005 0.000 0.217 1056 G C 1.036 175.984 174.900 0.079 0.000 1.267 1056 G CA 1.487 46.411 45.100 -0.294 0.000 0.799 1056 G HN 0.484 nan 8.290 nan 0.000 0.606 1057 D N 0.935 121.369 120.400 0.056 0.000 2.170 1057 D HA -0.117 4.526 4.640 0.005 0.000 0.193 1057 D C 2.684 178.967 176.300 -0.029 0.000 1.004 1057 D CA 1.758 55.810 54.000 0.086 0.000 0.860 1057 D CB -0.461 40.352 40.800 0.022 0.000 0.931 1057 D HN 0.380 nan 8.370 nan 0.000 0.448 1058 A N -0.038 122.643 122.820 -0.231 0.000 1.969 1058 A HA -0.149 4.174 4.320 0.005 0.000 0.218 1058 A C 2.357 179.748 177.584 -0.321 0.000 1.169 1058 A CA 1.337 53.095 52.037 -0.465 0.000 0.635 1058 A CB -1.063 17.278 19.000 -1.097 0.000 0.810 1058 A HN 0.487 nan 8.150 nan 0.000 0.445 1059 C N -1.170 117.985 119.300 -0.243 0.000 2.429 1059 C HA -0.049 4.415 4.460 0.005 0.000 0.277 1059 C C 2.060 176.796 174.990 -0.424 0.000 1.262 1059 C CA 1.002 59.812 59.018 -0.348 0.000 1.733 1059 C CB -1.529 25.922 27.740 -0.482 0.000 2.010 1059 C HN 0.550 nan 8.230 nan 0.000 0.483 1060 F N 0.518 120.393 119.950 -0.125 0.000 2.732 1060 F HA 0.195 4.725 4.527 0.005 0.000 0.303 1060 F C 2.456 178.170 175.800 -0.144 0.000 1.110 1060 F CA 0.491 58.426 58.000 -0.108 0.000 1.355 1060 F CB -0.246 38.717 39.000 -0.061 0.000 1.081 1060 F HN 0.139 nan 8.300 nan 0.000 0.565 1061 S N 0.017 115.663 115.700 -0.090 0.000 2.427 1061 S HA -0.074 4.399 4.470 0.005 0.000 0.224 1061 S C 2.134 176.597 174.600 -0.228 0.000 1.047 1061 S CA 0.626 58.744 58.200 -0.135 0.000 0.953 1061 S CB 0.076 63.173 63.200 -0.172 0.000 0.824 1061 S HN 0.216 nan 8.310 nan 0.000 0.502 1062 K N 0.381 120.543 120.400 -0.397 0.000 2.217 1062 K HA 0.006 4.329 4.320 0.005 0.000 0.202 1062 K C -0.523 175.559 176.600 -0.863 0.000 1.051 1062 K CA 1.135 57.026 56.287 -0.659 0.000 0.952 1062 K CB -0.055 31.907 32.500 -0.896 0.000 0.736 1062 K HN 0.379 nan 8.250 nan 0.000 0.453 1063 Y N -0.748 119.393 120.300 -0.266 0.000 2.562 1063 Y HA 0.369 4.922 4.550 0.005 0.000 0.363 1063 Y C 0.924 176.533 175.900 -0.484 0.000 0.991 1063 Y CA -0.969 56.795 58.100 -0.561 0.000 1.121 1063 Y CB 0.924 38.881 38.460 -0.838 0.000 1.159 1063 Y HN 0.016 nan 8.280 nan 0.000 0.651 1064 G N -0.366 108.366 108.800 -0.113 0.000 2.956 1064 G HA2 -0.181 3.782 3.960 0.005 0.000 0.207 1064 G HA3 -0.181 3.782 3.960 0.005 0.000 0.207 1064 G C 0.857 175.787 174.900 0.049 0.000 1.162 1064 G CA 0.319 45.417 45.100 -0.004 0.000 0.796 1064 G HN 0.769 nan 8.290 nan 0.000 0.527 1065 Y N -1.720 118.645 120.300 0.109 0.000 2.500 1065 Y HA 0.293 4.846 4.550 0.006 0.000 0.270 1065 Y C 1.997 177.947 175.900 0.082 0.000 1.134 1065 Y CA -0.143 58.006 58.100 0.081 0.000 1.293 1065 Y CB -0.212 38.291 38.460 0.072 0.000 1.063 1065 Y HN -0.026 nan 8.280 nan 0.000 0.534 1066 N N 1.778 120.421 118.700 -0.095 0.000 2.244 1066 N HA -0.129 4.615 4.740 0.005 0.000 0.183 1066 N C 1.995 177.564 175.510 0.098 0.000 1.016 1066 N CA 2.108 55.171 53.050 0.023 0.000 0.866 1066 N CB -0.318 38.162 38.487 -0.011 0.000 0.980 1066 N HN 0.629 nan 8.380 nan 0.000 0.430 1067 K N 0.958 121.412 120.400 0.090 0.000 2.097 1067 K HA -0.022 4.301 4.320 0.005 0.000 0.206 1067 K C 0.850 177.477 176.600 0.045 0.000 1.049 1067 K CA 0.878 57.192 56.287 0.046 0.000 0.933 1067 K CB -1.098 31.416 32.500 0.023 0.000 0.717 1067 K HN 0.272 nan 8.250 nan 0.000 0.442 1068 N N 1.180 119.926 118.700 0.077 0.000 2.181 1068 N HA -0.001 4.742 4.740 0.005 0.000 0.251 1068 N C -2.607 172.934 175.510 0.052 0.000 1.234 1068 N CA -1.013 52.080 53.050 0.071 0.000 0.835 1068 N CB 0.107 38.657 38.487 0.104 0.000 1.082 1068 N HN 0.191 nan 8.380 nan 0.000 0.460 1069 P HA 0.096 nan 4.420 nan 0.000 0.264 1069 P C 0.560 177.878 177.300 0.031 0.000 1.193 1069 P CA 0.545 63.660 63.100 0.025 0.000 0.763 1069 P CB 0.364 32.075 31.700 0.018 0.000 0.810 1070 G N 0.933 109.750 108.800 0.027 0.000 2.182 1070 G HA2 -0.217 3.747 3.960 0.005 0.000 0.248 1070 G HA3 -0.217 3.747 3.960 0.005 0.000 0.248 1070 G C -0.099 174.828 174.900 0.044 0.000 1.042 1070 G CA -0.095 45.023 45.100 0.031 0.000 0.775 1070 G HN 0.535 nan 8.290 nan 0.000 0.501 1071 E N -1.878 118.352 120.200 0.051 0.000 2.410 1071 E HA 0.806 5.160 4.350 0.005 0.000 0.269 1071 E C 1.359 177.994 176.600 0.058 0.000 0.937 1071 E CA 0.237 56.679 56.400 0.070 0.000 0.793 1071 E CB 0.934 30.699 29.700 0.109 0.000 1.314 1071 E HN 0.818 nan 8.360 nan 0.000 0.447 1072 A N 1.132 123.986 122.820 0.058 0.000 1.957 1072 A HA -0.236 4.088 4.320 0.005 0.000 0.224 1072 A C 1.406 179.033 177.584 0.071 0.000 1.287 1072 A CA 2.618 54.682 52.037 0.045 0.000 0.682 1072 A CB -0.913 18.089 19.000 0.003 0.000 0.833 1072 A HN 0.551 nan 8.150 nan 0.000 0.482 1073 G N -1.351 107.509 108.800 0.100 0.000 4.238 1073 G HA2 0.383 4.347 3.960 0.005 0.000 0.292 1073 G HA3 0.383 4.347 3.960 0.005 0.000 0.292 1073 G C 0.645 175.534 174.900 -0.018 0.000 1.036 1073 G CA 0.948 46.076 45.100 0.047 0.000 0.812 1073 G HN 0.737 nan 8.290 nan 0.000 0.489 1074 E N 1.295 121.500 120.200 0.009 0.000 2.136 1074 E HA -0.242 4.111 4.350 0.005 0.000 0.208 1074 E C 0.557 177.137 176.600 -0.033 0.000 1.035 1074 E CA 1.539 57.938 56.400 -0.001 0.000 0.838 1074 E CB -0.391 29.317 29.700 0.013 0.000 0.748 1074 E HN 0.446 nan 8.360 nan 0.000 0.459 1075 N N 0.290 118.965 118.700 -0.042 0.000 2.238 1075 N HA 0.070 4.813 4.740 0.005 0.000 0.302 1075 N C -1.189 174.271 175.510 -0.084 0.000 1.072 1075 N CA -0.737 52.280 53.050 -0.056 0.000 0.792 1075 N CB 1.394 39.860 38.487 -0.036 0.000 1.425 1075 N HN 0.060 nan 8.380 nan 0.000 0.478 1076 Q N 0.389 120.129 119.800 -0.101 0.000 2.684 1076 Q HA 0.025 4.368 4.340 0.005 0.000 0.233 1076 Q C -0.106 175.837 176.000 -0.095 0.000 1.352 1076 Q CA 0.667 56.393 55.803 -0.127 0.000 0.872 1076 Q CB 0.093 28.752 28.738 -0.132 0.000 1.674 1076 Q HN 0.739 nan 8.270 nan 0.000 0.558 1077 E N 0.274 120.424 120.200 -0.084 0.000 1.376 1077 E HA -0.037 4.316 4.350 0.005 0.000 0.202 1077 E C 0.435 177.013 176.600 -0.036 0.000 0.934 1077 E CA 0.175 56.542 56.400 -0.054 0.000 0.997 1077 E CB 0.284 29.962 29.700 -0.036 0.000 4.505 1077 E HN 0.242 nan 8.360 nan 0.000 0.688 1078 K N 0.429 120.806 120.400 -0.039 0.000 2.367 1078 K HA 0.368 4.692 4.320 0.005 0.000 0.195 1078 K C 1.786 178.376 176.600 -0.017 0.000 1.060 1078 K CA 0.050 56.329 56.287 -0.013 0.000 1.022 1078 K CB 0.912 33.413 32.500 0.002 0.000 0.894 1078 K HN 0.081 nan 8.250 nan 0.000 0.540 1079 I N 0.538 121.054 120.570 -0.089 0.000 4.035 1079 I HA -0.056 4.117 4.170 0.005 0.000 0.321 1079 I C 1.533 177.486 176.117 -0.274 0.000 1.289 1079 I CA 0.232 61.420 61.300 -0.186 0.000 1.236 1079 I CB 0.343 38.136 38.000 -0.345 0.000 1.076 1079 I HN 0.113 nan 8.210 nan 0.000 0.418 1080 N N 1.562 120.137 118.700 -0.209 0.000 2.290 1080 N HA -0.169 4.574 4.740 0.005 0.000 0.179 1080 N C 1.786 177.242 175.510 -0.090 0.000 1.016 1080 N CA 1.007 53.920 53.050 -0.228 0.000 0.871 1080 N CB 0.154 38.544 38.487 -0.162 0.000 0.987 1080 N HN 0.350 nan 8.380 nan 0.000 0.431 1081 K N 0.372 120.759 120.400 -0.022 0.000 2.186 1081 K HA -0.023 4.300 4.320 0.005 0.000 0.202 1081 K C 2.199 178.859 176.600 0.100 0.000 1.052 1081 K CA 0.659 56.969 56.287 0.039 0.000 0.965 1081 K CB -0.458 32.058 32.500 0.026 0.000 0.746 1081 K HN 0.112 nan 8.250 nan 0.000 0.457 1082 C N 1.157 120.529 119.300 0.120 0.000 2.401 1082 C HA -0.117 4.346 4.460 0.005 0.000 0.286 1082 C C 2.175 177.341 174.990 0.293 0.000 1.332 1082 C CA 0.433 59.559 59.018 0.180 0.000 1.795 1082 C CB -1.317 26.577 27.740 0.256 0.000 1.922 1082 C HN 0.555 nan 8.230 nan 0.000 0.520 1083 Y N 1.257 121.597 120.300 0.067 0.000 2.314 1083 Y HA 0.010 4.561 4.550 0.002 0.000 0.293 1083 Y C 2.658 178.627 175.900 0.115 0.000 1.129 1083 Y CA 1.582 59.736 58.100 0.090 0.000 1.201 1083 Y CB -0.807 37.684 38.460 0.051 0.000 0.999 1083 Y HN 0.446 nan 8.280 nan 0.000 0.541 1084 R N 0.585 121.235 120.500 0.250 0.000 2.105 1084 R HA -0.183 4.160 4.340 0.005 0.000 0.239 1084 R C 1.118 177.541 176.300 0.205 0.000 1.135 1084 R CA 2.191 58.417 56.100 0.209 0.000 0.967 1084 R CB -0.390 29.983 30.300 0.121 0.000 0.861 1084 R HN 0.189 nan 8.270 nan 0.000 0.442 1085 D N 0.613 121.106 120.400 0.155 0.000 2.218 1085 D HA -0.109 4.534 4.640 0.005 0.000 0.204 1085 D C 1.827 178.302 176.300 0.292 0.000 0.976 1085 D CA 1.551 55.657 54.000 0.177 0.000 0.853 1085 D CB -0.006 40.943 40.800 0.248 0.000 0.939 1085 D HN 0.445 nan 8.370 nan 0.000 0.481 1086 I N -0.093 120.623 120.570 0.243 0.000 2.277 1086 I HA -0.123 4.050 4.170 0.005 0.000 0.243 1086 I C 1.650 177.939 176.117 0.287 0.000 1.094 1086 I CA 0.853 62.303 61.300 0.249 0.000 1.393 1086 I CB -0.318 37.725 38.000 0.073 0.000 1.078 1086 I HN -0.144 nan 8.210 nan 0.000 0.417 1087 D N 0.481 121.036 120.400 0.259 0.000 2.263 1087 D HA -0.187 4.456 4.640 0.005 0.000 0.208 1087 D C 1.993 178.408 176.300 0.192 0.000 0.971 1087 D CA 1.518 55.671 54.000 0.255 0.000 0.867 1087 D CB -0.043 40.927 40.800 0.284 0.000 0.929 1087 D HN 0.457 nan 8.370 nan 0.000 0.492 1088 H N -0.940 118.198 119.070 0.114 0.000 2.333 1088 H HA -0.062 4.497 4.556 0.005 0.000 0.302 1088 H C 1.509 176.873 175.328 0.059 0.000 1.075 1088 H CA 1.148 57.220 56.048 0.039 0.000 1.348 1088 H CB -0.089 29.651 29.762 -0.038 0.000 1.393 1088 H HN 0.136 nan 8.280 nan 0.000 0.509 1089 Y N -0.677 119.815 120.300 0.320 0.000 2.242 1089 Y HA -0.181 4.372 4.550 0.005 0.000 0.291 1089 Y C 2.123 178.117 175.900 0.156 0.000 1.137 1089 Y CA 0.900 59.173 58.100 0.287 0.000 1.181 1089 Y CB -0.059 38.686 38.460 0.474 0.000 0.989 1089 Y HN 0.238 nan 8.280 nan 0.000 0.527 1090 M N -1.083 118.686 119.600 0.281 0.000 2.447 1090 M HA -0.039 4.444 4.480 0.005 0.000 0.264 1090 M C 2.103 178.368 176.300 -0.060 0.000 1.095 1090 M CA 0.953 56.321 55.300 0.114 0.000 1.125 1090 M CB -0.939 31.753 32.600 0.155 0.000 1.389 1090 M HN 0.170 nan 8.290 nan 0.000 0.459 1091 R N 0.314 120.754 120.500 -0.099 0.000 2.073 1091 R HA -0.120 4.223 4.340 0.005 0.000 0.234 1091 R C 1.555 177.679 176.300 -0.294 0.000 1.134 1091 R CA 1.205 57.137 56.100 -0.280 0.000 0.952 1091 R CB -0.023 30.123 30.300 -0.257 0.000 0.850 1091 R HN 0.182 nan 8.270 nan 0.000 0.433 1092 L N 0.421 121.626 121.223 -0.029 0.000 2.552 1092 L HA 0.022 4.365 4.340 0.005 0.000 0.227 1092 L C 1.750 178.658 176.870 0.062 0.000 1.146 1092 L CA 1.049 55.972 54.840 0.137 0.000 0.858 1092 L CB -0.272 41.931 42.059 0.239 0.000 0.969 1092 L HN 0.241 nan 8.230 nan 0.000 0.451 1093 I N -0.885 119.660 120.570 -0.040 0.000 2.585 1093 I HA -0.189 3.984 4.170 0.005 0.000 0.254 1093 I C 2.160 178.227 176.117 -0.083 0.000 1.129 1093 I CA 0.512 61.775 61.300 -0.061 0.000 1.455 1093 I CB 0.069 38.006 38.000 -0.104 0.000 1.111 1093 I HN 0.310 nan 8.210 nan 0.000 0.433 1094 N N 0.225 118.805 118.700 -0.199 0.000 2.149 1094 N HA -0.250 4.493 4.740 0.005 0.000 0.188 1094 N C 1.784 177.231 175.510 -0.104 0.000 1.019 1094 N CA 1.601 54.520 53.050 -0.219 0.000 0.857 1094 N CB -0.038 38.199 38.487 -0.417 0.000 0.997 1094 N HN 0.186 nan 8.380 nan 0.000 0.426 1095 Y N -0.073 120.233 120.300 0.010 0.000 2.373 1095 Y HA 0.029 4.581 4.550 0.003 0.000 0.293 1095 Y C 2.572 178.491 175.900 0.032 0.000 1.129 1095 Y CA 0.753 58.870 58.100 0.028 0.000 1.226 1095 Y CB -0.939 37.550 38.460 0.049 0.000 1.000 1095 Y HN 0.087 nan 8.280 nan 0.000 0.549 1096 T N -0.100 114.539 114.554 0.141 0.000 2.732 1096 T HA -0.071 4.282 4.350 0.005 0.000 0.261 1096 T C 1.558 176.269 174.700 0.018 0.000 1.040 1096 T CA 0.925 63.055 62.100 0.051 0.000 1.145 1096 T CB -0.413 68.443 68.868 -0.019 0.000 0.866 1096 T HN 0.021 nan 8.240 nan 0.000 0.427 1097 L N 1.162 122.392 121.223 0.012 0.000 2.675 1097 L HA 0.118 4.461 4.340 0.005 0.000 0.238 1097 L C 1.694 178.586 176.870 0.036 0.000 1.155 1097 L CA 0.637 55.486 54.840 0.015 0.000 0.881 1097 L CB -0.421 41.653 42.059 0.024 0.000 1.008 1097 L HN 0.130 nan 8.230 nan 0.000 0.443 1098 V N -2.621 117.330 119.914 0.062 0.000 2.806 1098 V HA 0.039 4.163 4.120 0.005 0.000 0.239 1098 V C 1.864 177.992 176.094 0.057 0.000 1.113 1098 V CA 0.750 63.092 62.300 0.069 0.000 1.137 1098 V CB 0.830 32.718 31.823 0.109 0.000 0.865 1098 V HN 0.134 nan 8.190 nan 0.000 0.482 1099 V N 0.313 120.266 119.914 0.065 0.000 3.141 1099 V HA 0.158 4.281 4.120 0.005 0.000 0.265 1099 V C 1.553 177.657 176.094 0.018 0.000 1.126 1099 V CA 2.168 64.493 62.300 0.042 0.000 1.141 1099 V CB 0.025 31.878 31.823 0.049 0.000 0.743 1099 V HN 0.775 nan 8.190 nan 0.000 0.492 1100 G N -1.093 107.713 108.800 0.010 0.000 3.102 1100 G HA2 -0.101 3.862 3.960 0.005 0.000 0.200 1100 G HA3 -0.101 3.862 3.960 0.005 0.000 0.200 1100 G C 0.653 175.530 174.900 -0.037 0.000 1.685 1100 G CA -0.021 45.073 45.100 -0.010 0.000 1.299 1100 G HN 1.200 nan 8.290 nan 0.000 0.576 1101 G N -0.447 108.321 108.800 -0.053 0.000 2.642 1101 G HA2 0.579 4.542 3.960 0.005 0.000 0.291 1101 G HA3 0.579 4.542 3.960 0.005 0.000 0.291 1101 G C 0.775 175.591 174.900 -0.140 0.000 1.345 1101 G CA 1.085 46.121 45.100 -0.105 0.000 1.043 1101 G HN 1.323 nan 8.290 nan 0.000 0.528 1102 T N -2.054 112.349 114.554 -0.252 0.000 3.624 1102 T HA 0.320 4.673 4.350 0.005 0.000 0.231 1102 T C 1.548 176.154 174.700 -0.156 0.000 0.865 1102 T CA 0.373 62.292 62.100 -0.302 0.000 0.926 1102 T CB 0.279 68.686 68.868 -0.768 0.000 1.189 1102 T HN 0.571 nan 8.240 nan 0.000 0.640 1103 G N 2.562 111.305 108.800 -0.095 0.000 2.404 1103 G HA2 0.028 3.991 3.960 0.005 0.000 0.213 1103 G HA3 0.028 3.991 3.960 0.005 0.000 0.213 1103 G C -0.788 174.038 174.900 -0.123 0.000 1.189 1103 G CA 0.101 45.142 45.100 -0.100 0.000 0.796 1103 G HN 0.467 nan 8.290 nan 0.000 0.532 1104 P HA -0.029 nan 4.420 nan 0.000 0.215 1104 P C 2.028 179.486 177.300 0.263 0.000 1.157 1104 P CA 0.351 63.607 63.100 0.260 0.000 0.863 1104 P CB -0.090 31.881 31.700 0.451 0.000 0.787 1105 L N -0.397 120.934 121.223 0.179 0.000 2.043 1105 L HA -0.205 4.139 4.340 0.005 0.000 0.212 1105 L C 1.467 178.428 176.870 0.153 0.000 1.075 1105 L CA 1.991 56.944 54.840 0.187 0.000 0.752 1105 L CB -1.226 40.905 42.059 0.119 0.000 0.891 1105 L HN -0.113 nan 8.230 nan 0.000 0.432 1106 D N -0.305 120.122 120.400 0.045 0.000 1.740 1106 D HA -0.239 4.404 4.640 0.005 0.000 0.295 1106 D C 1.968 178.228 176.300 -0.068 0.000 1.251 1106 D CA 1.430 55.432 54.000 0.004 0.000 1.068 1106 D CB -0.642 40.117 40.800 -0.068 0.000 1.835 1106 D HN 0.508 nan 8.370 nan 0.000 0.619 1107 E N 0.536 120.583 120.200 -0.255 0.000 2.200 1107 E HA -0.242 4.111 4.350 0.005 0.000 0.211 1107 E C 1.597 178.104 176.600 -0.156 0.000 1.048 1107 E CA 1.414 57.623 56.400 -0.318 0.000 0.851 1107 E CB -0.730 28.635 29.700 -0.558 0.000 0.747 1107 E HN 0.495 nan 8.360 nan 0.000 0.462 1108 W N 1.073 122.398 121.300 0.043 0.000 3.405 1108 W HA 0.440 5.105 4.660 0.009 0.000 0.300 1108 W C 0.614 177.167 176.519 0.056 0.000 1.286 1108 W CA 0.479 57.851 57.345 0.045 0.000 1.762 1108 W CB 0.132 29.621 29.460 0.047 0.000 1.087 1108 W HN 0.272 nan 8.180 nan 0.000 0.703 1109 G N 0.604 109.531 108.800 0.212 0.000 3.405 1109 G HA2 0.200 4.163 3.960 0.005 0.000 0.237 1109 G HA3 0.200 4.163 3.960 0.005 0.000 0.237 1109 G C -0.644 174.412 174.900 0.259 0.000 3.921 1109 G CA -0.421 44.802 45.100 0.205 0.000 0.434 1109 G HN 0.063 nan 8.290 nan 0.000 0.286 1110 I N -0.480 120.180 120.570 0.150 0.000 5.347 1110 I HA 0.609 4.782 4.170 0.005 0.000 0.346 1110 I C 0.549 176.687 176.117 0.036 0.000 1.177 1110 I CA 1.105 62.474 61.300 0.116 0.000 1.553 1110 I CB 0.864 38.922 38.000 0.095 0.000 1.757 1110 I HN 0.797 nan 8.210 nan 0.000 0.603 1111 A N -0.774 122.049 122.820 0.005 0.000 2.547 1111 A HA 0.635 4.958 4.320 0.005 0.000 0.297 1111 A C 0.640 178.192 177.584 -0.054 0.000 1.056 1111 A CA 0.130 52.147 52.037 -0.033 0.000 0.688 1111 A CB 0.998 19.978 19.000 -0.033 0.000 1.282 1111 A HN 0.902 nan 8.150 nan 0.000 0.400 1112 G N -0.001 108.749 108.800 -0.083 0.000 2.268 1112 G HA2 -0.012 3.951 3.960 0.005 0.000 0.240 1112 G HA3 -0.012 3.951 3.960 0.005 0.000 0.240 1112 G C 1.269 176.066 174.900 -0.171 0.000 1.010 1112 G CA 1.419 46.462 45.100 -0.096 0.000 0.618 1112 G HN 2.144 nan 8.290 nan 0.000 0.516 1113 A N 0.907 123.593 122.820 -0.224 0.000 1.935 1113 A HA 0.339 4.662 4.320 0.005 0.000 0.214 1113 A C 2.207 179.235 177.584 -0.927 0.000 1.178 1113 A CA 2.137 53.905 52.037 -0.450 0.000 0.640 1113 A CB -0.389 18.444 19.000 -0.278 0.000 0.825 1113 A HN 0.958 nan 8.150 nan 0.000 0.447 1114 R N -0.069 120.116 120.500 -0.525 0.000 2.062 1114 R HA -0.024 4.319 4.340 0.005 0.000 0.231 1114 R C 1.524 177.715 176.300 -0.182 0.000 1.136 1114 R CA 1.886 57.805 56.100 -0.302 0.000 0.948 1114 R CB -0.444 29.803 30.300 -0.089 0.000 0.845 1114 R HN 0.373 nan 8.270 nan 0.000 0.430 1115 E N 0.683 120.797 120.200 -0.143 0.000 2.479 1115 E HA 0.003 4.356 4.350 0.005 0.000 0.193 1115 E C 1.503 178.061 176.600 -0.071 0.000 1.049 1115 E CA 0.221 56.581 56.400 -0.066 0.000 0.870 1115 E CB 0.826 30.505 29.700 -0.035 0.000 0.944 1115 E HN 0.434 nan 8.360 nan 0.000 0.492 1116 V N -1.970 117.850 119.914 -0.157 0.000 3.129 1116 V HA -0.084 4.039 4.120 0.005 0.000 0.259 1116 V C 1.607 177.704 176.094 0.006 0.000 1.116 1116 V CA 0.889 63.131 62.300 -0.097 0.000 1.127 1116 V CB -0.952 30.798 31.823 -0.121 0.000 0.742 1116 V HN 0.304 nan 8.190 nan 0.000 0.474 1117 Y N 0.089 120.385 120.300 -0.007 0.000 2.293 1117 Y HA 0.015 4.568 4.550 0.005 0.000 0.291 1117 Y C 3.003 178.920 175.900 0.029 0.000 1.137 1117 Y CA 0.883 58.994 58.100 0.018 0.000 1.202 1117 Y CB -0.109 38.337 38.460 -0.023 0.000 0.990 1117 Y HN 0.109 nan 8.280 nan 0.000 0.537 1118 R N -0.084 120.508 120.500 0.154 0.000 2.120 1118 R HA -0.105 4.238 4.340 0.005 0.000 0.234 1118 R C 1.983 178.329 176.300 0.076 0.000 1.123 1118 R CA 1.560 57.717 56.100 0.094 0.000 0.975 1118 R CB -0.704 29.626 30.300 0.051 0.000 0.866 1118 R HN 0.295 nan 8.270 nan 0.000 0.446 1119 T N 1.113 115.709 114.554 0.070 0.000 2.821 1119 T HA -0.057 4.296 4.350 0.005 0.000 0.267 1119 T C 1.458 176.201 174.700 0.072 0.000 1.046 1119 T CA 0.738 62.871 62.100 0.056 0.000 1.139 1119 T CB 0.034 68.925 68.868 0.039 0.000 0.871 1119 T HN 0.012 nan 8.240 nan 0.000 0.454 1120 L N 0.720 122.009 121.223 0.109 0.000 2.529 1120 L HA 0.363 4.706 4.340 0.005 0.000 0.223 1120 L C 0.697 177.624 176.870 0.096 0.000 1.113 1120 L CA 0.365 55.269 54.840 0.107 0.000 0.861 1120 L CB -1.315 40.831 42.059 0.145 0.000 1.012 1120 L HN 0.233 nan 8.230 nan 0.000 0.461 1121 N N -0.440 118.321 118.700 0.102 0.000 2.816 1121 N HA -0.181 4.562 4.740 0.005 0.000 0.247 1121 N C -0.946 174.611 175.510 0.078 0.000 1.100 1121 N CA 0.181 53.279 53.050 0.080 0.000 0.687 1121 N CB -0.995 37.525 38.487 0.055 0.000 1.003 1121 N HN -0.043 nan 8.380 nan 0.000 0.554 1122 L N 1.010 122.302 121.223 0.114 0.000 2.272 1122 L HA 0.490 4.833 4.340 0.005 0.000 0.284 1122 L C -1.787 175.150 176.870 0.111 0.000 1.045 1122 L CA -1.736 53.153 54.840 0.081 0.000 0.842 1122 L CB 0.656 42.753 42.059 0.063 0.000 1.224 1122 L HN 0.025 nan 8.230 nan 0.000 0.430 1123 P HA 0.064 nan 4.420 nan 0.000 0.266 1123 P C 0.649 178.005 177.300 0.094 0.000 1.193 1123 P CA 0.113 63.218 63.100 0.007 0.000 0.770 1123 P CB 0.621 32.250 31.700 -0.119 0.000 0.836 1124 S N 1.992 117.741 115.700 0.082 0.000 2.395 1124 S HA -0.093 4.380 4.470 0.005 0.000 0.225 1124 S C 1.851 176.490 174.600 0.065 0.000 1.027 1124 S CA 0.748 59.018 58.200 0.117 0.000 0.965 1124 S CB -1.152 62.091 63.200 0.072 0.000 0.812 1124 S HN 0.460 nan 8.310 nan 0.000 0.482 1125 A N 1.801 124.598 122.820 -0.037 0.000 2.067 1125 A HA 0.394 4.717 4.320 0.005 0.000 0.219 1125 A C 2.387 179.850 177.584 -0.202 0.000 1.158 1125 A CA 1.381 53.377 52.037 -0.069 0.000 0.661 1125 A CB -1.177 17.782 19.000 -0.070 0.000 0.801 1125 A HN 0.760 nan 8.150 nan 0.000 0.452 1126 A N -1.180 121.394 122.820 -0.410 0.000 1.898 1126 A HA -0.043 4.281 4.320 0.005 0.000 0.216 1126 A C 2.022 179.371 177.584 -0.392 0.000 1.181 1126 A CA 1.391 53.103 52.037 -0.541 0.000 0.620 1126 A CB -0.769 17.839 19.000 -0.653 0.000 0.819 1126 A HN 0.559 nan 8.150 nan 0.000 0.442 1127 Y N -0.186 119.926 120.300 -0.313 0.000 2.274 1127 Y HA -0.084 4.469 4.550 0.005 0.000 0.290 1127 Y C 1.961 177.553 175.900 -0.514 0.000 1.145 1127 Y CA 1.413 59.290 58.100 -0.372 0.000 1.203 1127 Y CB -0.292 38.034 38.460 -0.222 0.000 0.984 1127 Y HN 0.232 nan 8.280 nan 0.000 0.533 1128 I N -0.786 119.730 120.570 -0.090 0.000 3.251 1128 I HA -0.109 4.064 4.170 0.005 0.000 0.277 1128 I C 2.255 178.361 176.117 -0.018 0.000 1.268 1128 I CA 0.674 61.974 61.300 -0.002 0.000 1.449 1128 I CB -0.271 37.798 38.000 0.115 0.000 1.083 1128 I HN 0.127 nan 8.210 nan 0.000 0.464 1129 A N 0.684 123.469 122.820 -0.059 0.000 2.067 1129 A HA 0.109 4.432 4.320 0.005 0.000 0.217 1129 A C 2.480 180.009 177.584 -0.092 0.000 1.156 1129 A CA 1.334 53.362 52.037 -0.015 0.000 0.683 1129 A CB -0.377 18.675 19.000 0.086 0.000 0.808 1129 A HN 0.381 nan 8.150 nan 0.000 0.455 1130 A N -0.940 121.731 122.820 -0.247 0.000 1.975 1130 A HA 0.236 4.559 4.320 0.005 0.000 0.215 1130 A C 1.782 179.384 177.584 0.030 0.000 1.170 1130 A CA 0.919 52.841 52.037 -0.190 0.000 0.656 1130 A CB -0.535 18.255 19.000 -0.350 0.000 0.821 1130 A HN 0.362 nan 8.150 nan 0.000 0.449 1131 F N 0.677 120.658 119.950 0.052 0.000 2.031 1131 F HA -0.168 4.361 4.527 0.004 0.000 0.295 1131 F C 2.720 178.560 175.800 0.066 0.000 1.133 1131 F CA 1.434 59.456 58.000 0.036 0.000 1.188 1131 F CB -1.364 37.627 39.000 -0.015 0.000 0.974 1131 F HN 0.151 nan 8.300 nan 0.000 0.473 1132 V N -1.935 118.147 119.914 0.279 0.000 2.380 1132 V HA -0.306 3.817 4.120 0.005 0.000 0.251 1132 V C 2.260 178.464 176.094 0.185 0.000 1.063 1132 V CA 1.773 64.184 62.300 0.186 0.000 1.055 1132 V CB -1.641 30.270 31.823 0.147 0.000 0.657 1132 V HN 0.223 nan 8.190 nan 0.000 0.455 1133 F N 2.234 122.227 119.950 0.073 0.000 2.113 1133 F HA -0.085 4.444 4.527 0.004 0.000 0.297 1133 F C 2.523 178.380 175.800 0.094 0.000 1.103 1133 F CA 2.257 60.291 58.000 0.057 0.000 1.248 1133 F CB -0.701 38.313 39.000 0.024 0.000 0.999 1133 F HN 0.139 nan 8.300 nan 0.000 0.475 1134 T N 0.471 115.167 114.554 0.237 0.000 2.720 1134 T HA -0.237 4.117 4.350 0.005 0.000 0.268 1134 T C 2.196 176.998 174.700 0.170 0.000 1.037 1134 T CA 1.582 63.809 62.100 0.212 0.000 1.144 1134 T CB -0.369 68.678 68.868 0.298 0.000 0.864 1134 T HN 0.222 nan 8.240 nan 0.000 0.444 1135 R N 0.801 121.382 120.500 0.135 0.000 2.148 1135 R HA -0.092 4.252 4.340 0.005 0.000 0.223 1135 R C 1.321 177.647 176.300 0.044 0.000 1.088 1135 R CA 1.275 57.440 56.100 0.108 0.000 0.985 1135 R CB -0.175 30.165 30.300 0.066 0.000 0.880 1135 R HN 0.254 nan 8.270 nan 0.000 0.451 1136 D N 0.069 120.448 120.400 -0.036 0.000 2.194 1136 D HA -0.034 4.610 4.640 0.005 0.000 0.204 1136 D C 1.807 178.008 176.300 -0.165 0.000 0.964 1136 D CA 0.638 54.576 54.000 -0.103 0.000 0.846 1136 D CB 0.041 40.745 40.800 -0.160 0.000 0.962 1136 D HN 0.114 nan 8.370 nan 0.000 0.490 1137 R N 0.110 120.468 120.500 -0.238 0.000 2.153 1137 R HA 0.079 4.422 4.340 0.005 0.000 0.218 1137 R C 1.106 177.333 176.300 -0.122 0.000 1.072 1137 R CA -0.082 55.873 56.100 -0.242 0.000 0.990 1137 R CB -0.191 29.927 30.300 -0.302 0.000 0.889 1137 R HN 0.244 nan 8.270 nan 0.000 0.452 1138 L N 0.023 121.205 121.223 -0.069 0.000 2.477 1138 L HA -0.148 4.195 4.340 0.005 0.000 0.289 1138 L C -0.009 176.820 176.870 -0.069 0.000 1.279 1138 L CA 0.589 55.385 54.840 -0.073 0.000 0.825 1138 L CB 0.305 42.352 42.059 -0.020 0.000 1.085 1138 L HN 0.188 nan 8.230 nan 0.000 0.548 1139 C N 0.158 119.412 119.300 -0.076 0.000 3.247 1139 C HA 0.412 4.875 4.460 0.005 0.000 0.375 1139 C C 0.838 175.792 174.990 -0.061 0.000 1.102 1139 C CA -0.419 58.565 59.018 -0.057 0.000 1.227 1139 C CB 1.132 28.840 27.740 -0.053 0.000 1.586 1139 C HN 0.957 nan 8.230 nan 0.000 0.544 1140 A N 3.125 125.920 122.820 -0.042 0.000 1.844 1140 A HA 0.172 4.495 4.320 0.005 0.000 0.212 1140 A C -0.742 176.820 177.584 -0.037 0.000 1.221 1140 A CA 1.210 53.224 52.037 -0.038 0.000 0.607 1140 A CB -1.438 17.548 19.000 -0.023 0.000 0.878 1140 A HN 0.655 nan 8.150 nan 0.000 0.451 1141 P HA -0.074 nan 4.420 nan 0.000 0.221 1141 P C 1.646 178.927 177.300 -0.030 0.000 1.150 1141 P CA 1.004 64.089 63.100 -0.026 0.000 0.800 1141 P CB -0.010 31.678 31.700 -0.020 0.000 0.787 1142 R N -0.628 119.851 120.500 -0.036 0.000 2.087 1142 R HA -0.005 4.338 4.340 0.005 0.000 0.216 1142 R C 1.335 177.605 176.300 -0.050 0.000 1.114 1142 R CA 1.163 57.240 56.100 -0.038 0.000 1.002 1142 R CB -0.069 30.209 30.300 -0.036 0.000 0.903 1142 R HN 0.083 nan 8.270 nan 0.000 0.445 1143 D N -0.285 120.074 120.400 -0.068 0.000 2.269 1143 D HA 0.006 4.649 4.640 0.005 0.000 0.220 1143 D C 1.640 177.878 176.300 -0.104 0.000 0.962 1143 D CA 1.390 55.334 54.000 -0.094 0.000 0.884 1143 D CB 0.356 41.078 40.800 -0.129 0.000 1.023 1143 D HN 0.274 nan 8.370 nan 0.000 0.484 1144 M N -2.176 117.363 119.600 -0.103 0.000 2.337 1144 M HA 0.354 4.838 4.480 0.005 0.000 0.277 1144 M C 0.280 176.546 176.300 -0.057 0.000 2.156 1144 M CA -0.529 54.717 55.300 -0.091 0.000 1.731 1144 M CB 1.563 34.084 32.600 -0.131 0.000 1.843 1144 M HN -0.200 nan 8.290 nan 0.000 0.885 1145 S N -1.045 114.627 115.700 -0.048 0.000 2.720 1145 S HA 0.798 5.271 4.470 0.005 0.000 0.287 1145 S C 0.231 174.820 174.600 -0.018 0.000 1.168 1145 S CA -0.062 58.121 58.200 -0.028 0.000 0.832 1145 S CB 1.803 64.992 63.200 -0.018 0.000 1.166 1145 S HN 0.595 nan 8.310 nan 0.000 0.493 1146 A N 0.963 123.777 122.820 -0.010 0.000 1.840 1146 A HA 0.106 4.430 4.320 0.005 0.000 0.214 1146 A C 2.337 179.924 177.584 0.005 0.000 1.198 1146 A CA 2.019 54.054 52.037 -0.003 0.000 0.608 1146 A CB -1.713 17.285 19.000 -0.003 0.000 0.839 1146 A HN 1.137 nan 8.150 nan 0.000 0.443 1147 Q N -0.992 118.812 119.800 0.006 0.000 2.230 1147 Q HA 0.299 4.642 4.340 0.005 0.000 0.202 1147 Q C 2.318 178.331 176.000 0.021 0.000 0.963 1147 Q CA 1.939 57.749 55.803 0.012 0.000 0.866 1147 Q CB -1.164 27.579 28.738 0.008 0.000 0.931 1147 Q HN 1.072 nan 8.270 nan 0.000 0.452 1148 A N 0.829 123.660 122.820 0.018 0.000 1.930 1148 A HA 0.199 4.522 4.320 0.005 0.000 0.217 1148 A C 2.615 180.237 177.584 0.063 0.000 1.175 1148 A CA 1.799 53.854 52.037 0.029 0.000 0.627 1148 A CB -0.857 18.146 19.000 0.006 0.000 0.815 1148 A HN 0.688 nan 8.150 nan 0.000 0.443 1149 G N -0.080 108.748 108.800 0.047 0.000 2.404 1149 G HA2 -0.079 3.884 3.960 0.005 0.000 0.214 1149 G HA3 -0.079 3.884 3.960 0.005 0.000 0.214 1149 G C 1.505 176.478 174.900 0.121 0.000 1.189 1149 G CA 1.503 46.654 45.100 0.084 0.000 0.789 1149 G HN 0.795 nan 8.290 nan 0.000 0.533 1150 V N -0.957 118.998 119.914 0.068 0.000 2.828 1150 V HA -0.073 4.050 4.120 0.005 0.000 0.260 1150 V C 2.080 178.206 176.094 0.052 0.000 1.101 1150 V CA 1.965 64.297 62.300 0.053 0.000 1.123 1150 V CB -0.361 31.480 31.823 0.031 0.000 0.704 1150 V HN 0.226 nan 8.190 nan 0.000 0.493 1151 E N -0.682 119.559 120.200 0.068 0.000 2.431 1151 E HA 0.140 4.493 4.350 0.005 0.000 0.200 1151 E C 1.652 178.289 176.600 0.062 0.000 0.995 1151 E CA 0.341 56.767 56.400 0.044 0.000 0.915 1151 E CB 0.127 29.846 29.700 0.032 0.000 0.930 1151 E HN 0.693 nan 8.360 nan 0.000 0.496 1152 F N 0.525 120.463 119.950 -0.021 0.000 2.325 1152 F HA -0.137 4.392 4.527 0.004 0.000 0.299 1152 F C 1.924 177.710 175.800 -0.023 0.000 1.090 1152 F CA 0.950 58.937 58.000 -0.022 0.000 1.392 1152 F CB 0.138 39.129 39.000 -0.015 0.000 1.053 1152 F HN -0.038 nan 8.300 nan 0.000 0.521 1153 C N -0.537 118.794 119.300 0.052 0.000 2.563 1153 C HA 0.036 4.500 4.460 0.005 0.000 0.268 1153 C C 2.516 177.465 174.990 -0.068 0.000 1.365 1153 C CA 1.107 60.111 59.018 -0.024 0.000 1.754 1153 C CB -1.221 26.552 27.740 0.056 0.000 1.932 1153 C HN 0.470 nan 8.230 nan 0.000 0.536 1154 T N 0.931 115.454 114.554 -0.052 0.000 2.904 1154 T HA -0.018 4.335 4.350 0.005 0.000 0.267 1154 T C 1.918 176.577 174.700 -0.067 0.000 1.059 1154 T CA 1.508 63.584 62.100 -0.038 0.000 1.137 1154 T CB -0.085 68.769 68.868 -0.024 0.000 0.879 1154 T HN 0.596 nan 8.240 nan 0.000 0.467 1155 A N 0.145 122.872 122.820 -0.154 0.000 2.195 1155 A HA 0.384 4.708 4.320 0.005 0.000 0.210 1155 A C 2.015 179.455 177.584 -0.240 0.000 1.165 1155 A CA 0.210 52.145 52.037 -0.171 0.000 0.806 1155 A CB -0.303 18.568 19.000 -0.215 0.000 0.847 1155 A HN 0.424 nan 8.150 nan 0.000 0.482 1156 L N -1.164 119.860 121.223 -0.332 0.000 2.162 1156 L HA -0.057 4.286 4.340 0.005 0.000 0.205 1156 L C 1.890 178.537 176.870 -0.373 0.000 1.086 1156 L CA 1.296 55.855 54.840 -0.468 0.000 0.778 1156 L CB -0.209 41.626 42.059 -0.373 0.000 0.928 1156 L HN 0.276 nan 8.230 nan 0.000 0.446 1157 D N -1.292 119.002 120.400 -0.178 0.000 2.194 1157 D HA -0.204 4.439 4.640 0.005 0.000 0.204 1157 D C 1.877 178.128 176.300 -0.082 0.000 0.964 1157 D CA 0.621 54.562 54.000 -0.100 0.000 0.846 1157 D CB 0.052 40.828 40.800 -0.039 0.000 0.962 1157 D HN 0.211 nan 8.370 nan 0.000 0.490 1158 Y N 0.538 120.733 120.300 -0.175 0.000 2.315 1158 Y HA -0.134 4.419 4.550 0.005 0.000 0.288 1158 Y C 1.499 177.297 175.900 -0.170 0.000 1.154 1158 Y CA 1.228 59.243 58.100 -0.142 0.000 1.229 1158 Y CB 0.075 38.459 38.460 -0.126 0.000 0.980 1158 Y HN 0.013 nan 8.280 nan 0.000 0.540 1159 L N -1.233 119.886 121.223 -0.173 0.000 2.202 1159 L HA -0.069 4.274 4.340 0.005 0.000 0.205 1159 L C 2.197 178.927 176.870 -0.233 0.000 1.083 1159 L CA 0.463 55.120 54.840 -0.304 0.000 0.790 1159 L CB -0.275 41.369 42.059 -0.691 0.000 0.942 1159 L HN 0.141 nan 8.230 nan 0.000 0.452 1160 I N 0.574 121.018 120.570 -0.209 0.000 2.208 1160 I HA -0.301 3.872 4.170 0.005 0.000 0.245 1160 I C 1.978 178.084 176.117 -0.019 0.000 1.097 1160 I CA 1.184 62.488 61.300 0.008 0.000 1.363 1160 I CB -0.318 37.699 38.000 0.029 0.000 1.051 1160 I HN 0.379 nan 8.210 nan 0.000 0.413 1161 N N 0.245 118.890 118.700 -0.091 0.000 2.216 1161 N HA -0.107 4.636 4.740 0.005 0.000 0.183 1161 N C 1.944 177.379 175.510 -0.125 0.000 1.017 1161 N CA 1.182 54.168 53.050 -0.106 0.000 0.861 1161 N CB -0.433 37.963 38.487 -0.151 0.000 0.986 1161 N HN 0.162 nan 8.380 nan 0.000 0.428 1162 S N 0.707 116.303 115.700 -0.173 0.000 2.402 1162 S HA 0.062 4.535 4.470 0.005 0.000 0.229 1162 S C 1.728 176.291 174.600 -0.062 0.000 1.021 1162 S CA 0.386 58.496 58.200 -0.150 0.000 0.974 1162 S CB -0.026 63.070 63.200 -0.174 0.000 0.800 1162 S HN 0.180 nan 8.310 nan 0.000 0.484 1163 L N 1.207 122.417 121.223 -0.021 0.000 2.156 1163 L HA 0.153 4.496 4.340 0.005 0.000 0.208 1163 L C 1.422 178.304 176.870 0.019 0.000 1.095 1163 L CA 0.983 55.837 54.840 0.023 0.000 0.770 1163 L CB -1.381 40.725 42.059 0.079 0.000 0.914 1163 L HN 0.209 nan 8.230 nan 0.000 0.439 1164 S N 0.000 115.705 115.700 0.008 0.000 2.498 1164 S HA 0.000 4.473 4.470 0.005 0.000 0.327 1164 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1164 S CB 0.000 63.202 63.200 0.004 0.000 0.593 1164 S HN 0.000 nan 8.310 nan 0.000 0.517