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 2i8a_1_A DATA FIRST_RESID 1003 DATA SEQUENCE KSDVFHLGLT KNDLQGAQLA IVPGDPERVE KIAALMDKPV KLASHREFTS DATA SEQUENCE WRAELDGKAV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPMEFPAVA DFACTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRRFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQQEIPNAE TMKQTESHAV KIVVEAARRL DATA SEQUENCE L 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 1003 K HA 0.000 nan 4.320 nan 0.000 0.191 1003 K C 0.000 176.583 176.600 -0.028 0.000 0.988 1003 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 1003 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 1004 S N 1.089 116.766 115.700 -0.039 0.000 2.572 1004 S HA 0.257 4.727 4.470 -0.000 0.000 0.274 1004 S C -0.560 174.026 174.600 -0.025 0.000 1.150 1004 S CA -0.567 57.607 58.200 -0.044 0.000 0.944 1004 S CB 1.173 64.314 63.200 -0.098 0.000 1.071 1004 S HN 0.554 nan 8.310 nan 0.000 0.479 1005 D N 1.679 122.074 120.400 -0.009 0.000 2.347 1005 D HA 0.098 4.738 4.640 -0.000 0.000 0.215 1005 D C 0.822 177.133 176.300 0.019 0.000 0.976 1005 D CA 1.038 55.042 54.000 0.006 0.000 0.884 1005 D CB 0.275 41.081 40.800 0.011 0.000 0.915 1005 D HN 0.467 nan 8.370 nan 0.000 0.526 1006 V N -3.177 116.743 119.914 0.011 0.000 3.040 1006 V HA 0.381 4.501 4.120 -0.000 0.000 0.312 1006 V C 0.648 176.760 176.094 0.029 0.000 1.115 1006 V CA -1.065 61.260 62.300 0.042 0.000 0.998 1006 V CB 1.693 33.540 31.823 0.040 0.000 1.042 1006 V HN -0.149 nan 8.190 nan 0.000 0.433 1007 F N 0.918 120.823 119.950 -0.075 0.000 2.206 1007 F HA 0.086 4.612 4.527 -0.000 0.000 0.298 1007 F C 1.887 177.496 175.800 -0.319 0.000 1.090 1007 F CA 2.383 60.263 58.000 -0.200 0.000 1.323 1007 F CB 0.070 38.922 39.000 -0.246 0.000 1.028 1007 F HN 0.834 nan 8.300 nan 0.000 0.492 1008 H N -1.392 117.638 119.070 -0.066 0.000 2.615 1008 H HA 0.245 4.801 4.556 -0.000 0.000 0.275 1008 H C 1.970 177.214 175.328 -0.141 0.000 0.981 1008 H CA 0.858 56.828 56.048 -0.129 0.000 1.252 1008 H CB -0.018 29.695 29.762 -0.080 0.000 1.447 1008 H HN 0.136 nan 8.280 nan 0.000 0.498 1009 L N -0.452 120.751 121.223 -0.035 0.000 2.341 1009 L HA 0.162 4.502 4.340 -0.000 0.000 0.214 1009 L C 1.169 178.101 176.870 0.103 0.000 1.115 1009 L CA 0.693 55.545 54.840 0.021 0.000 0.820 1009 L CB -0.163 41.877 42.059 -0.032 0.000 0.944 1009 L HN 0.534 nan 8.230 nan 0.000 0.452 1010 G N 1.242 110.005 108.800 -0.061 0.000 2.221 1010 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.265 1010 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.265 1010 G C -0.104 174.820 174.900 0.041 0.000 1.041 1010 G CA 0.108 45.168 45.100 -0.067 0.000 0.807 1010 G HN 0.246 nan 8.290 nan 0.000 0.502 1011 L N -0.049 121.185 121.223 0.018 0.000 2.341 1011 L HA 0.854 5.194 4.340 -0.000 0.000 0.267 1011 L C 0.783 177.658 176.870 0.007 0.000 1.009 1011 L CA -0.539 54.314 54.840 0.022 0.000 0.819 1011 L CB 2.330 44.409 42.059 0.034 0.000 1.323 1011 L HN 0.352 nan 8.230 nan 0.000 0.425 1012 T N -3.259 111.299 114.554 0.006 0.000 2.942 1012 T HA 0.379 4.729 4.350 -0.000 0.000 0.289 1012 T C 0.638 175.341 174.700 0.006 0.000 1.044 1012 T CA -0.900 61.202 62.100 0.004 0.000 1.023 1012 T CB 1.968 70.836 68.868 -0.001 0.000 1.123 1012 T HN 0.526 nan 8.240 nan 0.000 0.512 1013 K N 0.472 120.876 120.400 0.006 0.000 2.103 1013 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 1013 K C 2.115 178.715 176.600 0.001 0.000 1.048 1013 K CA 1.699 57.989 56.287 0.005 0.000 0.930 1013 K CB -0.379 32.124 32.500 0.006 0.000 0.716 1013 K HN 0.624 nan 8.250 nan 0.000 0.444 1014 N N 1.491 120.190 118.700 -0.001 0.000 2.149 1014 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 1014 N C 1.189 176.695 175.510 -0.006 0.000 1.019 1014 N CA 1.607 54.655 53.050 -0.004 0.000 0.857 1014 N CB -0.121 38.362 38.487 -0.006 0.000 0.997 1014 N HN 0.080 nan 8.380 nan 0.000 0.426 1015 D N -0.494 119.903 120.400 -0.005 0.000 2.221 1015 D HA -0.119 4.521 4.640 -0.000 0.000 0.204 1015 D C 1.515 177.813 176.300 -0.003 0.000 0.982 1015 D CA 0.654 54.650 54.000 -0.007 0.000 0.857 1015 D CB -0.118 40.680 40.800 -0.003 0.000 0.934 1015 D HN 0.283 nan 8.370 nan 0.000 0.475 1016 L N 0.158 121.381 121.223 -0.000 0.000 2.418 1016 L HA 0.049 4.389 4.340 -0.000 0.000 0.218 1016 L C 0.725 177.592 176.870 -0.004 0.000 1.125 1016 L CA 0.562 55.402 54.840 -0.001 0.000 0.835 1016 L CB -0.314 41.743 42.059 -0.003 0.000 0.953 1016 L HN 0.002 nan 8.230 nan 0.000 0.454 1017 Q N -0.187 119.610 119.800 -0.005 0.000 2.434 1017 Q HA -0.293 4.047 4.340 -0.000 0.000 0.299 1017 Q C 1.145 177.141 176.000 -0.007 0.000 1.286 1017 Q CA 0.401 56.201 55.803 -0.005 0.000 0.872 1017 Q CB -1.981 26.755 28.738 -0.004 0.000 1.193 1017 Q HN 0.630 nan 8.270 nan 0.000 0.466 1018 G N -1.969 106.826 108.800 -0.008 0.000 2.179 1018 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 1018 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 1018 G C 0.301 175.190 174.900 -0.019 0.000 0.977 1018 G CA 0.152 45.245 45.100 -0.011 0.000 0.641 1018 G HN 1.182 nan 8.290 nan 0.000 0.533 1019 A N -0.271 122.536 122.820 -0.021 0.000 2.565 1019 A HA 0.504 4.824 4.320 -0.000 0.000 0.237 1019 A C 1.066 178.617 177.584 -0.055 0.000 1.053 1019 A CA 1.515 53.531 52.037 -0.035 0.000 0.755 1019 A CB 0.152 19.134 19.000 -0.031 0.000 0.980 1019 A HN 0.624 nan 8.150 nan 0.000 0.506 1020 Q N 0.905 120.662 119.800 -0.073 0.000 2.164 1020 Q HA 0.339 4.679 4.340 -0.000 0.000 0.226 1020 Q C -0.462 175.436 176.000 -0.171 0.000 0.813 1020 Q CA -0.025 55.717 55.803 -0.102 0.000 0.978 1020 Q CB 0.726 29.423 28.738 -0.068 0.000 1.149 1020 Q HN 0.735 nan 8.270 nan 0.000 0.489 1021 L N 0.571 121.695 121.223 -0.165 0.000 2.386 1021 L HA 0.832 5.172 4.340 -0.000 0.000 0.271 1021 L C -1.713 175.034 176.870 -0.206 0.000 0.993 1021 L CA -0.688 54.024 54.840 -0.213 0.000 0.819 1021 L CB 1.695 43.677 42.059 -0.128 0.000 1.294 1021 L HN -0.077 nan 8.230 nan 0.000 0.414 1022 A N 5.574 128.222 122.820 -0.288 0.000 2.371 1022 A HA 0.725 5.045 4.320 -0.000 0.000 0.311 1022 A C -1.014 176.541 177.584 -0.049 0.000 1.068 1022 A CA -0.561 51.387 52.037 -0.148 0.000 0.744 1022 A CB 1.138 20.054 19.000 -0.139 0.000 1.239 1022 A HN 0.672 nan 8.150 nan 0.000 0.435 1023 I N 2.450 123.024 120.570 0.006 0.000 2.331 1023 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 1023 I C -0.256 175.903 176.117 0.071 0.000 0.998 1023 I CA -0.646 60.674 61.300 0.034 0.000 1.267 1023 I CB 1.796 39.803 38.000 0.011 0.000 1.386 1023 I HN 0.455 nan 8.210 nan 0.000 0.476 1024 V N 5.429 125.398 119.914 0.093 0.000 2.320 1024 V HA 0.495 4.615 4.120 -0.000 0.000 0.268 1024 V C -2.585 173.554 176.094 0.075 0.000 1.021 1024 V CA -1.926 60.442 62.300 0.113 0.000 0.813 1024 V CB 0.369 32.296 31.823 0.173 0.000 1.054 1024 V HN 0.447 nan 8.190 nan 0.000 0.444 1025 P HA 0.307 nan 4.420 nan 0.000 0.276 1025 P C 1.032 178.355 177.300 0.038 0.000 1.252 1025 P CA 0.303 63.423 63.100 0.033 0.000 0.802 1025 P CB 1.780 33.488 31.700 0.013 0.000 1.035 1026 G N 0.173 108.986 108.800 0.021 0.000 2.396 1026 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.214 1026 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.214 1026 G C 0.255 175.151 174.900 -0.006 0.000 1.166 1026 G CA 0.467 45.574 45.100 0.011 0.000 0.793 1026 G HN 0.533 nan 8.290 nan 0.000 0.533 1027 D N 0.489 120.882 120.400 -0.012 0.000 2.295 1027 D HA 0.247 4.887 4.640 -0.000 0.000 0.248 1027 D C -1.064 175.226 176.300 -0.017 0.000 1.154 1027 D CA -2.574 51.411 54.000 -0.025 0.000 0.857 1027 D CB 2.017 42.799 40.800 -0.030 0.000 1.117 1027 D HN -0.012 nan 8.370 nan 0.000 0.468 1028 P HA -0.159 nan 4.420 nan 0.000 0.219 1028 P C 0.594 177.894 177.300 0.000 0.000 1.146 1028 P CA 1.076 64.180 63.100 0.006 0.000 0.808 1028 P CB 0.398 32.096 31.700 -0.003 0.000 0.779 1029 E N -0.584 119.605 120.200 -0.019 0.000 2.347 1029 E HA -0.089 4.261 4.350 -0.000 0.000 0.196 1029 E C 2.233 178.796 176.600 -0.061 0.000 1.008 1029 E CA 0.369 56.750 56.400 -0.031 0.000 0.852 1029 E CB -0.357 29.326 29.700 -0.029 0.000 0.783 1029 E HN 0.166 nan 8.360 nan 0.000 0.505 1030 R N 0.324 120.789 120.500 -0.058 0.000 2.240 1030 R HA -0.021 4.319 4.340 -0.000 0.000 0.203 1030 R C 1.710 177.935 176.300 -0.125 0.000 1.011 1030 R CA 0.263 56.317 56.100 -0.077 0.000 1.007 1030 R CB 0.224 30.496 30.300 -0.048 0.000 0.911 1030 R HN 0.055 nan 8.270 nan 0.000 0.468 1031 V N 0.859 120.695 119.914 -0.130 0.000 2.295 1031 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 1031 V C 2.226 178.028 176.094 -0.486 0.000 1.049 1031 V CA 2.111 64.299 62.300 -0.187 0.000 1.024 1031 V CB -0.449 31.348 31.823 -0.042 0.000 0.648 1031 V HN 0.437 nan 8.190 nan 0.000 0.447 1032 E N 0.208 120.011 120.200 -0.663 0.000 2.110 1032 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 1032 E C 2.235 178.461 176.600 -0.624 0.000 0.988 1032 E CA 1.270 57.022 56.400 -1.080 0.000 0.804 1032 E CB 0.003 29.242 29.700 -0.768 0.000 0.745 1032 E HN 0.598 nan 8.360 nan 0.000 0.458 1033 K N 0.130 120.319 120.400 -0.352 0.000 2.057 1033 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 1033 K C 2.200 178.686 176.600 -0.190 0.000 1.050 1033 K CA 1.329 57.485 56.287 -0.218 0.000 0.935 1033 K CB -0.082 32.334 32.500 -0.139 0.000 0.715 1033 K HN 0.204 nan 8.250 nan 0.000 0.439 1034 I N 1.056 121.513 120.570 -0.188 0.000 2.252 1034 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 1034 I C 2.465 178.499 176.117 -0.138 0.000 1.102 1034 I CA 0.963 62.185 61.300 -0.131 0.000 1.385 1034 I CB -0.323 37.619 38.000 -0.097 0.000 1.064 1034 I HN 0.128 nan 8.210 nan 0.000 0.414 1035 A N 0.689 123.378 122.820 -0.219 0.000 2.019 1035 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 1035 A C 2.407 179.918 177.584 -0.120 0.000 1.164 1035 A CA 1.642 53.585 52.037 -0.158 0.000 0.644 1035 A CB -0.684 18.173 19.000 -0.238 0.000 0.805 1035 A HN 0.431 nan 8.150 nan 0.000 0.449 1036 A N -1.293 121.420 122.820 -0.179 0.000 2.209 1036 A HA 0.233 4.553 4.320 -0.000 0.000 0.212 1036 A C 1.613 179.158 177.584 -0.064 0.000 1.158 1036 A CA 0.868 52.838 52.037 -0.111 0.000 0.742 1036 A CB -0.321 18.597 19.000 -0.136 0.000 0.790 1036 A HN 0.366 nan 8.150 nan 0.000 0.472 1037 L N -1.074 120.110 121.223 -0.064 0.000 2.591 1037 L HA 0.267 4.607 4.340 -0.000 0.000 0.228 1037 L C 0.973 177.827 176.870 -0.027 0.000 1.133 1037 L CA 0.803 55.617 54.840 -0.043 0.000 0.880 1037 L CB -0.317 41.713 42.059 -0.048 0.000 1.033 1037 L HN 0.384 nan 8.230 nan 0.000 0.450 1038 M N -2.012 117.577 119.600 -0.018 0.000 2.861 1038 M HA 0.283 4.763 4.480 -0.000 0.000 0.294 1038 M C -0.644 175.664 176.300 0.014 0.000 1.185 1038 M CA -0.894 54.405 55.300 -0.001 0.000 0.809 1038 M CB 1.182 33.785 32.600 0.005 0.000 1.722 1038 M HN -0.291 nan 8.290 nan 0.000 0.496 1039 D N 0.976 121.388 120.400 0.020 0.000 2.264 1039 D HA 0.159 4.798 4.640 -0.000 0.000 0.250 1039 D C -0.613 175.713 176.300 0.043 0.000 1.113 1039 D CA 0.210 54.225 54.000 0.025 0.000 0.871 1039 D CB 0.624 41.434 40.800 0.016 0.000 1.167 1039 D HN 0.350 nan 8.370 nan 0.000 0.447 1040 K N 1.722 122.151 120.400 0.048 0.000 3.278 1040 K HA -0.109 4.211 4.320 -0.000 0.000 0.270 1040 K C -2.286 174.371 176.600 0.095 0.000 0.955 1040 K CA 0.195 56.518 56.287 0.059 0.000 0.723 1040 K CB -2.053 30.470 32.500 0.038 0.000 1.382 1040 K HN 0.520 nan 8.250 nan 0.000 0.461 1041 P HA 0.236 nan 4.420 nan 0.000 0.271 1041 P C -0.178 177.298 177.300 0.293 0.000 1.218 1041 P CA -0.279 62.989 63.100 0.281 0.000 0.780 1041 P CB 1.351 33.260 31.700 0.348 0.000 0.901 1042 V N 2.568 122.593 119.914 0.186 0.000 2.808 1042 V HA 0.305 4.424 4.120 -0.000 0.000 0.308 1042 V C -0.283 175.392 176.094 -0.699 0.000 1.099 1042 V CA -1.143 61.031 62.300 -0.209 0.000 0.920 1042 V CB 2.102 33.843 31.823 -0.137 0.000 1.014 1042 V HN 0.548 nan 8.190 nan 0.000 0.425 1043 K N 4.816 124.337 120.400 -1.464 0.000 2.350 1043 K HA 0.340 4.660 4.320 -0.000 0.000 0.279 1043 K C 0.164 176.363 176.600 -0.670 0.000 1.027 1043 K CA -0.137 55.155 56.287 -1.658 0.000 0.969 1043 K CB 0.961 32.609 32.500 -1.419 0.000 0.954 1043 K HN 0.765 nan 8.250 nan 0.000 0.474 1044 L N 2.522 123.485 121.223 -0.434 0.000 2.349 1044 L HA 0.336 4.676 4.340 -0.000 0.000 0.200 1044 L C 0.455 177.249 176.870 -0.127 0.000 1.064 1044 L CA 0.121 54.846 54.840 -0.192 0.000 0.821 1044 L CB 0.324 42.337 42.059 -0.077 0.000 1.027 1044 L HN 0.753 nan 8.230 nan 0.000 0.476 1045 A N -0.983 121.779 122.820 -0.097 0.000 2.608 1045 A HA 0.613 4.932 4.320 -0.000 0.000 0.292 1045 A C -1.228 176.309 177.584 -0.077 0.000 1.066 1045 A CA -0.290 51.706 52.037 -0.068 0.000 0.676 1045 A CB 1.669 20.720 19.000 0.085 0.000 1.277 1045 A HN -0.133 nan 8.150 nan 0.000 0.413 1046 S N 0.889 116.431 115.700 -0.264 0.000 2.776 1046 S HA 0.665 5.135 4.470 -0.000 0.000 0.284 1046 S C -1.641 172.702 174.600 -0.428 0.000 1.160 1046 S CA -0.476 57.611 58.200 -0.187 0.000 1.051 1046 S CB 0.346 63.490 63.200 -0.093 0.000 1.037 1046 S HN 0.720 nan 8.310 nan 0.000 0.485 1047 H N 3.594 122.736 119.070 0.119 0.000 2.856 1047 H HA 0.520 5.076 4.556 -0.000 0.000 0.355 1047 H C 0.562 175.976 175.328 0.142 0.000 1.079 1047 H CA -0.482 55.637 56.048 0.118 0.000 1.240 1047 H CB 1.568 31.408 29.762 0.130 0.000 1.701 1047 H HN 0.776 nan 8.280 nan 0.000 0.527 1048 R N 0.531 121.128 120.500 0.162 0.000 3.750 1048 R HA -0.233 4.107 4.340 -0.000 0.000 0.495 1048 R C 1.025 177.238 176.300 -0.145 0.000 0.241 1048 R CA 1.926 58.035 56.100 0.016 0.000 1.551 1048 R CB -0.760 29.574 30.300 0.056 0.000 0.956 1048 R HN 0.759 nan 8.270 nan 0.000 0.584 1049 E N 1.948 121.872 120.200 -0.460 0.000 2.445 1049 E HA 0.021 4.371 4.350 -0.000 0.000 0.189 1049 E C -0.126 176.189 176.600 -0.475 0.000 1.069 1049 E CA 0.598 56.706 56.400 -0.486 0.000 0.871 1049 E CB 0.068 29.446 29.700 -0.536 0.000 0.991 1049 E HN 0.356 nan 8.360 nan 0.000 0.481 1050 F N 1.649 121.647 119.950 0.080 0.000 2.291 1050 F HA 0.294 4.821 4.527 -0.000 0.000 0.368 1050 F C 0.181 176.039 175.800 0.096 0.000 1.085 1050 F CA -0.705 57.351 58.000 0.095 0.000 1.165 1050 F CB 1.418 40.491 39.000 0.122 0.000 1.429 1050 F HN -0.307 nan 8.300 nan 0.000 0.503 1051 T N 1.966 116.652 114.554 0.220 0.000 2.767 1051 T HA 0.476 4.826 4.350 -0.000 0.000 0.284 1051 T C -0.245 174.611 174.700 0.260 0.000 0.973 1051 T CA -0.735 61.488 62.100 0.204 0.000 0.996 1051 T CB 1.140 70.115 68.868 0.177 0.000 0.927 1051 T HN 0.521 nan 8.240 nan 0.000 0.456 1052 S N 2.289 118.142 115.700 0.256 0.000 2.521 1052 S HA 0.772 5.242 4.470 -0.000 0.000 0.295 1052 S C -1.563 173.205 174.600 0.280 0.000 1.098 1052 S CA -1.006 57.349 58.200 0.258 0.000 0.999 1052 S CB 1.187 64.486 63.200 0.165 0.000 1.034 1052 S HN 0.650 nan 8.310 nan 0.000 0.483 1053 W N 1.132 122.449 121.300 0.029 0.000 2.882 1053 W HA 0.691 5.351 4.660 -0.000 0.000 0.345 1053 W C 0.198 176.724 176.519 0.011 0.000 1.125 1053 W CA -0.860 56.494 57.345 0.016 0.000 1.167 1053 W CB 1.837 31.303 29.460 0.010 0.000 1.431 1053 W HN 0.767 nan 8.180 nan 0.000 0.543 1054 R N 1.420 122.043 120.500 0.204 0.000 2.670 1054 R HA 0.883 5.223 4.340 -0.000 0.000 0.289 1054 R C -0.876 175.515 176.300 0.150 0.000 0.965 1054 R CA -0.444 55.732 56.100 0.128 0.000 0.899 1054 R CB 1.585 31.915 30.300 0.050 0.000 1.173 1054 R HN 0.625 nan 8.270 nan 0.000 0.456 1055 A N 2.341 125.224 122.820 0.106 0.000 2.567 1055 A HA 0.465 4.785 4.320 -0.000 0.000 0.289 1055 A C -1.648 175.964 177.584 0.047 0.000 1.177 1055 A CA -0.843 51.248 52.037 0.089 0.000 0.694 1055 A CB 1.627 20.684 19.000 0.095 0.000 1.292 1055 A HN 0.786 nan 8.150 nan 0.000 0.425 1056 E N -0.325 119.896 120.200 0.035 0.000 2.195 1056 E HA 0.659 5.008 4.350 -0.000 0.000 0.271 1056 E C -1.498 175.108 176.600 0.010 0.000 0.923 1056 E CA -0.522 55.888 56.400 0.018 0.000 0.790 1056 E CB 1.751 31.460 29.700 0.014 0.000 1.155 1056 E HN 0.573 nan 8.360 nan 0.000 0.402 1057 L N 3.355 124.578 121.223 0.001 0.000 2.372 1057 L HA 0.379 4.719 4.340 -0.000 0.000 0.274 1057 L C -0.986 175.880 176.870 -0.008 0.000 0.988 1057 L CA -0.088 54.749 54.840 -0.005 0.000 0.833 1057 L CB 1.194 43.246 42.059 -0.011 0.000 1.236 1057 L HN 0.735 nan 8.230 nan 0.000 0.410 1058 D N 4.542 124.937 120.400 -0.007 0.000 2.737 1058 D HA -0.210 4.430 4.640 -0.000 0.000 0.233 1058 D C 1.106 177.403 176.300 -0.006 0.000 1.155 1058 D CA 1.560 55.556 54.000 -0.007 0.000 0.667 1058 D CB -0.998 39.796 40.800 -0.010 0.000 1.060 1058 D HN 1.203 nan 8.370 nan 0.000 0.427 1059 G N -0.986 107.812 108.800 -0.003 0.000 2.175 1059 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.244 1059 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.244 1059 G C 0.240 175.138 174.900 -0.003 0.000 0.982 1059 G CA 0.477 45.575 45.100 -0.002 0.000 0.641 1059 G HN 0.463 nan 8.290 nan 0.000 0.527 1060 K N 0.454 120.851 120.400 -0.005 0.000 2.324 1060 K HA 0.719 5.039 4.320 -0.000 0.000 0.253 1060 K C 0.320 176.917 176.600 -0.005 0.000 0.932 1060 K CA -0.186 56.097 56.287 -0.007 0.000 0.799 1060 K CB 2.144 34.637 32.500 -0.012 0.000 1.154 1060 K HN 0.498 nan 8.250 nan 0.000 0.425 1061 A N 2.134 124.951 122.820 -0.005 0.000 2.477 1061 A HA 0.381 4.701 4.320 -0.000 0.000 0.246 1061 A C -0.295 177.284 177.584 -0.008 0.000 1.078 1061 A CA -0.101 51.935 52.037 -0.001 0.000 0.770 1061 A CB 0.290 19.289 19.000 -0.001 0.000 1.011 1061 A HN 0.403 nan 8.150 nan 0.000 0.494 1062 V N 3.701 123.615 119.914 0.001 0.000 2.841 1062 V HA 0.380 4.500 4.120 -0.000 0.000 0.310 1062 V C -0.580 175.524 176.094 0.017 0.000 1.090 1062 V CA -0.667 61.629 62.300 -0.007 0.000 0.930 1062 V CB 1.946 33.765 31.823 -0.008 0.000 1.014 1062 V HN 0.760 nan 8.190 nan 0.000 0.425 1063 I N 3.530 124.104 120.570 0.006 0.000 2.460 1063 I HA 0.548 4.718 4.170 -0.000 0.000 0.298 1063 I C -0.342 175.809 176.117 0.057 0.000 0.989 1063 I CA -0.576 60.749 61.300 0.042 0.000 1.173 1063 I CB 1.952 39.967 38.000 0.025 0.000 1.338 1063 I HN 0.277 nan 8.210 nan 0.000 0.456 1064 V N 4.976 124.955 119.914 0.108 0.000 2.444 1064 V HA 0.458 4.577 4.120 -0.000 0.000 0.294 1064 V C -0.440 175.743 176.094 0.148 0.000 1.022 1064 V CA -0.494 61.866 62.300 0.101 0.000 0.850 1064 V CB 2.051 33.913 31.823 0.066 0.000 0.992 1064 V HN 0.902 nan 8.190 nan 0.000 0.426 1065 C N 4.836 124.219 119.300 0.139 0.000 2.642 1065 C HA 0.698 5.158 4.460 -0.000 0.000 0.344 1065 C C 0.475 175.570 174.990 0.176 0.000 1.110 1065 C CA -0.334 58.790 59.018 0.177 0.000 1.298 1065 C CB 1.172 29.018 27.740 0.177 0.000 1.827 1065 C HN 1.071 nan 8.230 nan 0.000 0.467 1066 S N 3.212 119.024 115.700 0.187 0.000 2.592 1066 S HA 0.403 4.873 4.470 -0.000 0.000 0.271 1066 S C 0.926 175.671 174.600 0.241 0.000 1.326 1066 S CA 0.414 58.706 58.200 0.153 0.000 1.024 1066 S CB 1.353 64.605 63.200 0.086 0.000 0.921 1066 S HN 1.078 nan 8.310 nan 0.000 0.527 1067 T N -1.626 113.026 114.554 0.164 0.000 2.990 1067 T HA 0.517 4.867 4.350 -0.000 0.000 0.250 1067 T C 1.196 175.945 174.700 0.082 0.000 1.041 1067 T CA 0.372 62.595 62.100 0.206 0.000 1.010 1067 T CB -0.937 68.004 68.868 0.122 0.000 1.003 1067 T HN 1.941 nan 8.240 nan 0.000 0.499 1068 G N 1.525 110.301 108.800 -0.039 0.000 2.796 1068 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.226 1068 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.226 1068 G C -0.575 174.299 174.900 -0.043 0.000 1.381 1068 G CA -0.442 44.596 45.100 -0.103 0.000 0.867 1068 G HN 0.652 nan 8.290 nan 0.000 0.552 1069 I N 2.062 122.601 120.570 -0.052 0.000 2.395 1069 I HA 0.540 4.710 4.170 -0.000 0.000 0.289 1069 I C 1.081 177.189 176.117 -0.016 0.000 1.023 1069 I CA 0.975 62.258 61.300 -0.029 0.000 1.350 1069 I CB 0.750 38.725 38.000 -0.041 0.000 1.409 1069 I HN 1.992 nan 8.210 nan 0.000 0.507 1070 G N 3.813 112.612 108.800 -0.002 0.000 2.629 1070 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.686 1070 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.686 1070 G C 0.500 175.403 174.900 0.003 0.000 1.232 1070 G CA -0.457 44.644 45.100 0.001 0.000 0.803 1070 G HN 0.920 nan 8.290 nan 0.000 0.638 1071 G N 0.351 109.150 108.800 -0.001 0.000 2.418 1071 G HA2 0.093 4.053 3.960 -0.000 0.000 0.217 1071 G HA3 0.093 4.053 3.960 -0.000 0.000 0.217 1071 G C 0.143 175.045 174.900 0.003 0.000 1.158 1071 G CA 2.055 47.152 45.100 -0.004 0.000 0.771 1071 G HN 0.685 nan 8.290 nan 0.000 0.545 1072 P HA -0.142 nan 4.420 nan 0.000 0.214 1072 P C 2.454 179.779 177.300 0.041 0.000 1.163 1072 P CA 2.439 65.540 63.100 0.002 0.000 0.889 1072 P CB -0.253 31.442 31.700 -0.008 0.000 0.790 1073 S N -2.138 113.601 115.700 0.064 0.000 2.406 1073 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 1073 S C 1.936 176.663 174.600 0.212 0.000 1.020 1073 S CA 1.697 59.999 58.200 0.170 0.000 0.965 1073 S CB -1.926 61.323 63.200 0.083 0.000 0.798 1073 S HN 0.093 nan 8.310 nan 0.000 0.488 1074 T N 3.138 117.751 114.554 0.099 0.000 2.708 1074 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 1074 T C 2.348 177.038 174.700 -0.018 0.000 1.037 1074 T CA 1.886 64.016 62.100 0.050 0.000 1.146 1074 T CB -0.758 68.108 68.868 -0.003 0.000 0.865 1074 T HN 0.795 nan 8.240 nan 0.000 0.435 1075 S N 1.330 117.022 115.700 -0.013 0.000 2.400 1075 S HA -0.064 4.406 4.470 -0.000 0.000 0.232 1075 S C 2.071 176.662 174.600 -0.015 0.000 1.025 1075 S CA 0.903 59.095 58.200 -0.013 0.000 0.993 1075 S CB -0.793 62.494 63.200 0.145 0.000 0.808 1075 S HN 0.510 nan 8.310 nan 0.000 0.478 1076 I N 2.074 122.624 120.570 -0.034 0.000 2.202 1076 I HA -0.104 4.066 4.170 -0.000 0.000 0.242 1076 I C 3.098 179.084 176.117 -0.219 0.000 1.091 1076 I CA 1.132 62.344 61.300 -0.146 0.000 1.368 1076 I CB -0.657 37.167 38.000 -0.292 0.000 1.058 1076 I HN 0.441 nan 8.210 nan 0.000 0.410 1077 A N 0.372 123.066 122.820 -0.211 0.000 1.873 1077 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 1077 A C 2.413 179.952 177.584 -0.074 0.000 1.186 1077 A CA 1.654 53.572 52.037 -0.198 0.000 0.616 1077 A CB -0.942 18.064 19.000 0.009 0.000 0.823 1077 A HN 0.226 nan 8.150 nan 0.000 0.442 1078 V N 0.277 120.110 119.914 -0.136 0.000 2.295 1078 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 1078 V C 2.635 178.633 176.094 -0.159 0.000 1.049 1078 V CA 2.471 64.584 62.300 -0.311 0.000 1.024 1078 V CB -0.780 30.668 31.823 -0.625 0.000 0.648 1078 V HN 0.769 nan 8.190 nan 0.000 0.447 1079 E N 0.905 121.044 120.200 -0.102 0.000 2.058 1079 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 1079 E C 2.079 178.698 176.600 0.032 0.000 0.997 1079 E CA 2.022 58.415 56.400 -0.011 0.000 0.801 1079 E CB -0.307 29.418 29.700 0.040 0.000 0.746 1079 E HN 0.681 nan 8.360 nan 0.000 0.450 1080 E N -0.174 120.033 120.200 0.012 0.000 2.107 1080 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 1080 E C 2.276 178.912 176.600 0.060 0.000 0.982 1080 E CA 0.937 57.355 56.400 0.029 0.000 0.809 1080 E CB -0.118 29.576 29.700 -0.009 0.000 0.756 1080 E HN 0.304 nan 8.360 nan 0.000 0.459 1081 L N 0.705 121.989 121.223 0.101 0.000 2.083 1081 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 1081 L C 2.587 179.572 176.870 0.193 0.000 1.083 1081 L CA 0.989 55.929 54.840 0.168 0.000 0.752 1081 L CB -0.442 41.797 42.059 0.300 0.000 0.899 1081 L HN 0.133 nan 8.230 nan 0.000 0.433 1082 A N -0.435 122.543 122.820 0.263 0.000 1.902 1082 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 1082 A C 2.224 179.875 177.584 0.112 0.000 1.181 1082 A CA 1.600 53.769 52.037 0.220 0.000 0.623 1082 A CB -0.478 18.638 19.000 0.194 0.000 0.818 1082 A HN 0.481 nan 8.150 nan 0.000 0.443 1083 Q N -0.663 119.189 119.800 0.086 0.000 2.170 1083 Q HA -0.057 4.283 4.340 -0.000 0.000 0.203 1083 Q C 1.797 177.826 176.000 0.048 0.000 0.976 1083 Q CA 1.262 57.101 55.803 0.060 0.000 0.858 1083 Q CB -0.267 28.503 28.738 0.053 0.000 0.907 1083 Q HN 0.675 nan 8.270 nan 0.000 0.433 1084 L N -1.492 119.761 121.223 0.050 0.000 2.492 1084 L HA 0.072 4.412 4.340 -0.000 0.000 0.223 1084 L C 1.219 178.103 176.870 0.022 0.000 1.132 1084 L CA 0.657 55.517 54.840 0.033 0.000 0.850 1084 L CB 0.251 42.330 42.059 0.032 0.000 0.966 1084 L HN 0.456 nan 8.230 nan 0.000 0.454 1085 G N -0.726 108.090 108.800 0.027 0.000 2.227 1085 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.168 1085 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.168 1085 G C 0.199 175.088 174.900 -0.019 0.000 1.006 1085 G CA -0.731 44.374 45.100 0.009 0.000 0.684 1085 G HN 0.017 nan 8.290 nan 0.000 0.489 1086 I N 1.178 121.727 120.570 -0.035 0.000 2.588 1086 I HA 0.324 4.494 4.170 -0.000 0.000 0.283 1086 I C 1.284 177.308 176.117 -0.156 0.000 1.119 1086 I CA 0.218 61.405 61.300 -0.188 0.000 1.419 1086 I CB 1.008 38.784 38.000 -0.373 0.000 1.394 1086 I HN 0.087 nan 8.210 nan 0.000 0.562 1087 R N 2.830 123.199 120.500 -0.218 0.000 2.469 1087 R HA 0.201 4.541 4.340 -0.000 0.000 0.250 1087 R C -0.219 176.029 176.300 -0.087 0.000 0.909 1087 R CA 0.215 56.277 56.100 -0.065 0.000 1.050 1087 R CB 0.566 30.854 30.300 -0.021 0.000 1.256 1087 R HN 0.544 nan 8.270 nan 0.000 0.550 1088 T N 1.199 115.557 114.554 -0.327 0.000 2.881 1088 T HA 0.598 4.948 4.350 -0.000 0.000 0.290 1088 T C -1.074 173.349 174.700 -0.462 0.000 1.000 1088 T CA -0.302 61.672 62.100 -0.209 0.000 0.978 1088 T CB 1.374 70.170 68.868 -0.120 0.000 0.997 1088 T HN -0.165 nan 8.240 nan 0.000 0.443 1089 F N 2.454 122.400 119.950 -0.008 0.000 2.518 1089 F HA 0.577 5.104 4.527 -0.000 0.000 0.323 1089 F C -0.351 175.443 175.800 -0.011 0.000 1.129 1089 F CA -1.062 56.932 58.000 -0.009 0.000 0.920 1089 F CB 1.414 40.404 39.000 -0.015 0.000 1.160 1089 F HN 0.218 nan 8.300 nan 0.000 0.440 1090 L N 4.173 125.471 121.223 0.125 0.000 2.316 1090 L HA 0.524 4.864 4.340 -0.000 0.000 0.280 1090 L C -0.022 176.894 176.870 0.077 0.000 1.006 1090 L CA -0.679 54.206 54.840 0.074 0.000 0.836 1090 L CB 1.721 43.794 42.059 0.023 0.000 1.221 1090 L HN 0.597 nan 8.230 nan 0.000 0.418 1091 R N 3.050 123.591 120.500 0.067 0.000 2.390 1091 R HA 0.494 4.834 4.340 -0.000 0.000 0.291 1091 R C -0.944 175.374 176.300 0.030 0.000 1.070 1091 R CA -0.529 55.601 56.100 0.050 0.000 1.014 1091 R CB 1.158 31.481 30.300 0.037 0.000 1.007 1091 R HN 0.524 nan 8.270 nan 0.000 0.466 1092 I N 3.863 124.449 120.570 0.026 0.000 2.410 1092 I HA 0.549 4.719 4.170 -0.000 0.000 0.286 1092 I C -0.644 175.482 176.117 0.015 0.000 1.009 1092 I CA -0.077 61.232 61.300 0.015 0.000 1.111 1092 I CB 1.672 39.675 38.000 0.005 0.000 1.262 1092 I HN 0.724 nan 8.210 nan 0.000 0.443 1093 G N 4.102 112.912 108.800 0.016 0.000 3.015 1093 G HA2 0.713 4.673 3.960 -0.000 0.000 0.281 1093 G HA3 0.713 4.673 3.960 -0.000 0.000 0.281 1093 G C -1.072 173.840 174.900 0.021 0.000 1.386 1093 G CA -0.418 44.693 45.100 0.018 0.000 0.959 1093 G HN 0.617 nan 8.290 nan 0.000 0.522 1094 T N -2.696 111.872 114.554 0.024 0.000 2.918 1094 T HA 0.730 5.080 4.350 -0.000 0.000 0.286 1094 T C -0.357 174.366 174.700 0.037 0.000 1.026 1094 T CA -0.665 61.453 62.100 0.030 0.000 1.031 1094 T CB 2.018 70.904 68.868 0.031 0.000 1.046 1094 T HN 0.764 nan 8.240 nan 0.000 0.479 1095 T N -0.081 114.495 114.554 0.036 0.000 2.853 1095 T HA 0.665 5.014 4.350 -0.000 0.000 0.311 1095 T C -0.563 174.156 174.700 0.030 0.000 1.307 1095 T CA -0.477 61.644 62.100 0.035 0.000 1.019 1095 T CB 1.408 70.290 68.868 0.023 0.000 1.264 1095 T HN 1.133 nan 8.240 nan 0.000 0.497 1096 G N 1.515 110.333 108.800 0.031 0.000 2.335 1096 G HA2 0.644 4.604 3.960 -0.000 0.000 0.314 1096 G HA3 0.644 4.604 3.960 -0.000 0.000 0.314 1096 G C -0.052 174.861 174.900 0.022 0.000 1.129 1096 G CA -0.217 44.898 45.100 0.026 0.000 0.912 1096 G HN 0.957 nan 8.290 nan 0.000 0.443 1097 A N 2.266 125.083 122.820 -0.004 0.000 2.371 1097 A HA 0.569 4.888 4.320 -0.000 0.000 0.257 1097 A C 1.109 178.676 177.584 -0.028 0.000 1.089 1097 A CA -0.483 51.532 52.037 -0.037 0.000 0.794 1097 A CB 0.338 19.302 19.000 -0.060 0.000 1.029 1097 A HN 1.258 nan 8.150 nan 0.000 0.488 1098 I N -2.165 118.371 120.570 -0.057 0.000 4.154 1098 I HA 0.232 4.402 4.170 -0.000 0.000 0.334 1098 I C -0.224 175.870 176.117 -0.039 0.000 1.371 1098 I CA -0.273 61.008 61.300 -0.033 0.000 1.110 1098 I CB 0.203 38.171 38.000 -0.053 0.000 1.085 1098 I HN 0.337 nan 8.210 nan 0.000 0.398 1099 Q N 2.247 122.009 119.800 -0.064 0.000 2.257 1099 Q HA 0.352 4.692 4.340 -0.000 0.000 0.255 1099 Q C -1.904 174.046 176.000 -0.083 0.000 0.920 1099 Q CA -1.942 53.826 55.803 -0.059 0.000 0.927 1099 Q CB 1.718 30.417 28.738 -0.065 0.000 1.229 1099 Q HN 0.019 nan 8.270 nan 0.000 0.433 1100 P HA -0.132 nan 4.420 nan 0.000 0.219 1100 P C 0.464 177.572 177.300 -0.320 0.000 1.146 1100 P CA 1.335 64.302 63.100 -0.222 0.000 0.808 1100 P CB 0.301 31.825 31.700 -0.293 0.000 0.779 1101 H N -1.749 117.299 119.070 -0.037 0.000 2.517 1101 H HA 0.261 4.817 4.556 0.000 0.000 0.282 1101 H C 0.545 175.837 175.328 -0.061 0.000 1.023 1101 H CA -0.054 55.981 56.048 -0.022 0.000 1.169 1101 H CB -0.017 29.751 29.762 0.011 0.000 1.454 1101 H HN 0.212 nan 8.280 nan 0.000 0.556 1102 I N 2.215 122.735 120.570 -0.084 0.000 2.307 1102 I HA 0.081 4.251 4.170 -0.000 0.000 0.289 1102 I C -0.175 175.906 176.117 -0.061 0.000 1.021 1102 I CA -0.379 60.808 61.300 -0.188 0.000 1.224 1102 I CB 0.801 38.596 38.000 -0.341 0.000 1.376 1102 I HN 0.023 nan 8.210 nan 0.000 0.470 1103 N N 4.564 123.273 118.700 0.013 0.000 2.524 1103 N HA 0.300 5.039 4.740 -0.000 0.000 0.283 1103 N C -0.553 174.966 175.510 0.015 0.000 1.142 1103 N CA -0.717 52.344 53.050 0.018 0.000 0.984 1103 N CB 1.545 40.058 38.487 0.042 0.000 1.155 1103 N HN 0.218 nan 8.380 nan 0.000 0.467 1104 V N 1.569 121.486 119.914 0.004 0.000 2.557 1104 V HA 0.147 4.267 4.120 -0.000 0.000 0.301 1104 V C 1.450 177.545 176.094 0.002 0.000 1.026 1104 V CA 1.638 63.940 62.300 0.004 0.000 1.137 1104 V CB -0.014 31.809 31.823 0.001 0.000 0.917 1104 V HN 1.098 nan 8.190 nan 0.000 0.484 1105 G N 3.859 112.660 108.800 0.002 0.000 2.284 1105 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.216 1105 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.216 1105 G C -0.037 174.866 174.900 0.005 0.000 1.009 1105 G CA -0.023 45.065 45.100 -0.021 0.000 0.625 1105 G HN 0.668 nan 8.290 nan 0.000 0.501 1106 D N 0.313 120.744 120.400 0.051 0.000 2.368 1106 D HA 0.485 5.125 4.640 -0.000 0.000 0.240 1106 D C 0.461 176.831 176.300 0.117 0.000 1.169 1106 D CA 0.220 54.287 54.000 0.113 0.000 0.906 1106 D CB 1.601 42.522 40.800 0.201 0.000 1.187 1106 D HN 0.278 nan 8.370 nan 0.000 0.435 1107 V N 1.788 121.786 119.914 0.141 0.000 2.495 1107 V HA 0.360 4.480 4.120 -0.000 0.000 0.298 1107 V C -0.114 176.051 176.094 0.117 0.000 1.031 1107 V CA -0.773 61.596 62.300 0.114 0.000 0.871 1107 V CB 1.406 33.295 31.823 0.110 0.000 0.988 1107 V HN 0.274 nan 8.190 nan 0.000 0.432 1108 L N 5.110 126.384 121.223 0.084 0.000 2.313 1108 L HA 0.664 5.004 4.340 -0.000 0.000 0.283 1108 L C -0.686 176.209 176.870 0.043 0.000 1.013 1108 L CA -0.826 54.060 54.840 0.076 0.000 0.816 1108 L CB 1.891 43.979 42.059 0.047 0.000 1.236 1108 L HN 0.318 nan 8.230 nan 0.000 0.419 1109 V N 1.717 121.653 119.914 0.038 0.000 2.398 1109 V HA 0.313 4.433 4.120 -0.000 0.000 0.286 1109 V C 0.252 176.353 176.094 0.012 0.000 1.026 1109 V CA -0.392 61.917 62.300 0.014 0.000 0.868 1109 V CB 1.786 33.609 31.823 0.000 0.000 0.982 1109 V HN 0.744 nan 8.190 nan 0.000 0.443 1110 T N 3.315 117.871 114.554 0.003 0.000 2.743 1110 T HA 0.209 4.559 4.350 -0.000 0.000 0.293 1110 T C 1.301 176.001 174.700 0.000 0.000 0.945 1110 T CA 0.164 62.262 62.100 -0.003 0.000 1.030 1110 T CB 1.194 70.056 68.868 -0.010 0.000 0.912 1110 T HN 0.968 nan 8.240 nan 0.000 0.483 1111 T N 0.710 115.266 114.554 0.003 0.000 2.978 1111 T HA 0.476 4.826 4.350 -0.000 0.000 0.262 1111 T C 0.732 175.436 174.700 0.007 0.000 1.063 1111 T CA 0.291 62.398 62.100 0.013 0.000 1.140 1111 T CB 0.166 69.046 68.868 0.021 0.000 0.886 1111 T HN 0.752 nan 8.240 nan 0.000 0.470 1112 A N -0.100 122.715 122.820 -0.008 0.000 2.586 1112 A HA 0.680 5.000 4.320 -0.000 0.000 0.291 1112 A C -1.116 176.445 177.584 -0.037 0.000 1.062 1112 A CA -0.856 51.171 52.037 -0.016 0.000 0.666 1112 A CB 1.199 20.188 19.000 -0.018 0.000 1.281 1112 A HN 0.214 nan 8.150 nan 0.000 0.421 1113 S N -0.443 115.233 115.700 -0.042 0.000 2.542 1113 S HA 0.606 5.076 4.470 -0.000 0.000 0.293 1113 S C -0.511 174.031 174.600 -0.096 0.000 1.089 1113 S CA -0.560 57.596 58.200 -0.075 0.000 0.961 1113 S CB 1.746 64.912 63.200 -0.056 0.000 1.062 1113 S HN 0.915 nan 8.310 nan 0.000 0.483 1114 V N 3.059 122.862 119.914 -0.183 0.000 2.521 1114 V HA 0.194 4.314 4.120 -0.000 0.000 0.286 1114 V C 0.543 176.545 176.094 -0.153 0.000 1.034 1114 V CA 0.012 62.163 62.300 -0.248 0.000 1.045 1114 V CB 0.129 31.597 31.823 -0.592 0.000 0.974 1114 V HN 0.697 nan 8.190 nan 0.000 0.480 1115 R N 5.398 125.861 120.500 -0.061 0.000 2.870 1115 R HA 0.337 4.677 4.340 -0.000 0.000 0.254 1115 R C -0.058 176.275 176.300 0.055 0.000 1.392 1115 R CA -0.141 55.966 56.100 0.012 0.000 1.322 1115 R CB 0.041 30.373 30.300 0.054 0.000 1.205 1115 R HN 0.658 nan 8.270 nan 0.000 0.597 1116 L N 1.926 123.183 121.223 0.058 0.000 2.912 1116 L HA 0.146 4.486 4.340 -0.000 0.000 0.240 1116 L C 0.301 177.256 176.870 0.142 0.000 1.262 1116 L CA -0.254 54.690 54.840 0.174 0.000 1.058 1116 L CB -0.653 41.550 42.059 0.241 0.000 1.383 1116 L HN 0.492 nan 8.230 nan 0.000 0.512 1117 D N -1.329 119.131 120.400 0.099 0.000 2.553 1117 D HA 0.339 4.979 4.640 -0.000 0.000 0.249 1117 D C 0.661 177.010 176.300 0.083 0.000 1.062 1117 D CA -0.326 53.717 54.000 0.071 0.000 1.085 1117 D CB 1.979 42.805 40.800 0.042 0.000 1.350 1117 D HN -0.069 nan 8.370 nan 0.000 0.575 1118 G N -1.255 107.577 108.800 0.054 0.000 2.728 1118 G HA2 0.261 4.221 3.960 -0.000 0.000 0.203 1118 G HA3 0.261 4.221 3.960 -0.000 0.000 0.203 1118 G C 1.239 176.145 174.900 0.011 0.000 1.073 1118 G CA 0.605 45.739 45.100 0.058 0.000 0.778 1118 G HN 0.614 nan 8.290 nan 0.000 0.553 1119 A N 1.798 124.582 122.820 -0.060 0.000 1.969 1119 A HA 0.016 4.335 4.320 -0.000 0.000 0.218 1119 A C 2.665 180.349 177.584 0.166 0.000 1.169 1119 A CA 2.332 54.298 52.037 -0.119 0.000 0.635 1119 A CB -0.675 18.304 19.000 -0.034 0.000 0.810 1119 A HN 0.745 nan 8.150 nan 0.000 0.445 1120 S N 0.336 116.139 115.700 0.172 0.000 2.402 1120 S HA -0.156 4.314 4.470 -0.000 0.000 0.233 1120 S C 1.726 176.488 174.600 0.269 0.000 1.030 1120 S CA 1.583 59.925 58.200 0.237 0.000 1.003 1120 S CB -0.783 62.497 63.200 0.133 0.000 0.813 1120 S HN 0.456 nan 8.310 nan 0.000 0.477 1121 L N 0.717 122.071 121.223 0.219 0.000 2.362 1121 L HA -0.003 4.337 4.340 -0.000 0.000 0.219 1121 L C 2.413 179.373 176.870 0.150 0.000 1.134 1121 L CA 1.079 56.028 54.840 0.183 0.000 0.807 1121 L CB -0.675 41.489 42.059 0.174 0.000 0.927 1121 L HN 0.498 nan 8.230 nan 0.000 0.447 1122 H N -1.731 117.292 119.070 -0.078 0.000 2.555 1122 H HA -0.003 4.553 4.556 -0.000 0.000 0.269 1122 H C 1.306 176.244 175.328 -0.650 0.000 0.988 1122 H CA 0.677 56.519 56.048 -0.343 0.000 1.178 1122 H CB 0.395 29.902 29.762 -0.424 0.000 1.373 1122 H HN 0.356 nan 8.280 nan 0.000 0.588 1123 F N -0.389 119.582 119.950 0.034 0.000 2.667 1123 F HA 0.422 4.949 4.527 0.000 0.000 0.288 1123 F C 0.858 176.565 175.800 -0.154 0.000 1.086 1123 F CA 0.012 57.972 58.000 -0.066 0.000 1.297 1123 F CB 1.009 39.958 39.000 -0.086 0.000 1.059 1123 F HN -0.047 nan 8.300 nan 0.000 0.624 1124 A N 0.448 123.283 122.820 0.024 0.000 2.589 1124 A HA 0.622 4.942 4.320 -0.000 0.000 0.296 1124 A C -2.808 174.790 177.584 0.024 0.000 1.062 1124 A CA -1.411 50.566 52.037 -0.099 0.000 0.686 1124 A CB 0.713 19.466 19.000 -0.412 0.000 1.282 1124 A HN -0.177 nan 8.150 nan 0.000 0.404 1125 P HA 0.139 nan 4.420 nan 0.000 0.272 1125 P C 0.826 178.203 177.300 0.128 0.000 1.240 1125 P CA -0.262 62.883 63.100 0.076 0.000 0.791 1125 P CB 0.486 32.226 31.700 0.067 0.000 0.978 1126 M N 1.305 120.970 119.600 0.108 0.000 2.267 1126 M HA -0.186 4.294 4.480 -0.000 0.000 0.263 1126 M C 1.783 178.159 176.300 0.127 0.000 1.063 1126 M CA 1.677 57.046 55.300 0.116 0.000 1.090 1126 M CB -1.143 31.511 32.600 0.090 0.000 1.392 1126 M HN 0.395 nan 8.290 nan 0.000 0.422 1127 E N -1.000 119.275 120.200 0.124 0.000 2.265 1127 E HA -0.200 4.149 4.350 -0.000 0.000 0.196 1127 E C 0.426 177.102 176.600 0.127 0.000 0.996 1127 E CA 0.455 56.919 56.400 0.106 0.000 0.832 1127 E CB -1.004 28.750 29.700 0.089 0.000 0.756 1127 E HN 0.493 nan 8.360 nan 0.000 0.491 1128 F N 4.317 124.287 119.950 0.035 0.000 2.495 1128 F HA 0.183 4.710 4.527 0.000 0.000 0.365 1128 F C -1.975 173.843 175.800 0.029 0.000 1.090 1128 F CA -2.603 55.417 58.000 0.034 0.000 1.235 1128 F CB 0.662 39.688 39.000 0.043 0.000 1.119 1128 F HN -0.153 nan 8.300 nan 0.000 0.562 1129 P HA 0.147 nan 4.420 nan 0.000 0.281 1129 P C -1.274 176.040 177.300 0.023 0.000 1.252 1129 P CA -0.381 62.631 63.100 -0.147 0.000 0.778 1129 P CB 1.177 32.728 31.700 -0.249 0.000 0.895 1130 A N 4.061 126.928 122.820 0.077 0.000 2.990 1130 A HA 0.296 4.616 4.320 -0.000 0.000 0.282 1130 A C 0.147 177.754 177.584 0.038 0.000 1.688 1130 A CA -0.298 51.793 52.037 0.091 0.000 1.391 1130 A CB -0.854 18.180 19.000 0.056 0.000 1.112 1130 A HN 0.472 nan 8.150 nan 0.000 0.588 1131 V N 2.227 122.166 119.914 0.041 0.000 2.513 1131 V HA 0.733 4.853 4.120 -0.000 0.000 0.299 1131 V C 0.553 176.671 176.094 0.040 0.000 1.035 1131 V CA -0.259 62.051 62.300 0.016 0.000 0.889 1131 V CB 1.520 33.328 31.823 -0.024 0.000 0.988 1131 V HN 0.991 nan 8.190 nan 0.000 0.440 1132 A N 4.202 127.043 122.820 0.035 0.000 2.366 1132 A HA 0.391 4.711 4.320 -0.000 0.000 0.249 1132 A C 0.068 177.692 177.584 0.067 0.000 1.084 1132 A CA -0.112 51.951 52.037 0.043 0.000 0.794 1132 A CB 0.130 19.146 19.000 0.028 0.000 1.034 1132 A HN 1.040 nan 8.150 nan 0.000 0.491 1133 D N 0.141 120.584 120.400 0.071 0.000 2.424 1133 D HA 0.106 4.746 4.640 -0.000 0.000 0.244 1133 D C 0.696 177.058 176.300 0.103 0.000 1.134 1133 D CA -0.006 54.051 54.000 0.095 0.000 0.881 1133 D CB 0.148 40.996 40.800 0.081 0.000 1.191 1133 D HN 0.394 nan 8.370 nan 0.000 0.445 1134 F N 4.182 124.139 119.950 0.013 0.000 2.126 1134 F HA -0.135 4.392 4.527 -0.001 0.000 0.299 1134 F C 1.988 177.792 175.800 0.007 0.000 1.096 1134 F CA 1.772 59.776 58.000 0.007 0.000 1.255 1134 F CB -0.274 38.728 39.000 0.004 0.000 0.997 1134 F HN 0.484 nan 8.300 nan 0.000 0.479 1135 A N -0.562 122.227 122.820 -0.050 0.000 1.902 1135 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 1135 A C 2.336 179.822 177.584 -0.164 0.000 1.181 1135 A CA 1.697 53.649 52.037 -0.142 0.000 0.623 1135 A CB -1.646 17.358 19.000 0.006 0.000 0.818 1135 A HN 0.568 nan 8.150 nan 0.000 0.443 1136 C N -1.136 118.111 119.300 -0.089 0.000 2.453 1136 C HA -0.067 4.393 4.460 -0.000 0.000 0.277 1136 C C 3.039 177.966 174.990 -0.104 0.000 1.262 1136 C CA 1.512 60.489 59.018 -0.069 0.000 1.718 1136 C CB -1.483 26.249 27.740 -0.014 0.000 2.031 1136 C HN 0.640 nan 8.230 nan 0.000 0.480 1137 T N 0.606 115.081 114.554 -0.131 0.000 2.746 1137 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 1137 T C 1.810 176.389 174.700 -0.202 0.000 1.039 1137 T CA 2.111 64.130 62.100 -0.134 0.000 1.142 1137 T CB -0.541 68.268 68.868 -0.099 0.000 0.866 1137 T HN 0.585 nan 8.240 nan 0.000 0.444 1138 T N 2.119 116.453 114.554 -0.367 0.000 2.684 1138 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 1138 T C 2.399 176.978 174.700 -0.203 0.000 1.036 1138 T CA 1.302 63.180 62.100 -0.369 0.000 1.148 1138 T CB -0.602 67.906 68.868 -0.601 0.000 0.863 1138 T HN 0.446 nan 8.240 nan 0.000 0.436 1139 A N 0.927 123.645 122.820 -0.169 0.000 1.933 1139 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 1139 A C 2.299 179.832 177.584 -0.085 0.000 1.175 1139 A CA 1.227 53.200 52.037 -0.107 0.000 0.628 1139 A CB -0.786 18.163 19.000 -0.085 0.000 0.814 1139 A HN 0.482 nan 8.150 nan 0.000 0.444 1140 L N -0.848 120.325 121.223 -0.083 0.000 2.072 1140 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 1140 L C 2.510 179.344 176.870 -0.060 0.000 1.079 1140 L CA 0.816 55.619 54.840 -0.062 0.000 0.752 1140 L CB -0.475 41.555 42.059 -0.048 0.000 0.906 1140 L HN 0.229 nan 8.230 nan 0.000 0.436 1141 V N -0.495 119.376 119.914 -0.071 0.000 2.295 1141 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 1141 V C 2.534 178.594 176.094 -0.057 0.000 1.049 1141 V CA 1.601 63.864 62.300 -0.061 0.000 1.024 1141 V CB -0.401 31.381 31.823 -0.068 0.000 0.648 1141 V HN 0.404 nan 8.190 nan 0.000 0.447 1142 E N 0.154 120.314 120.200 -0.066 0.000 2.150 1142 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 1142 E C 2.319 178.889 176.600 -0.051 0.000 0.985 1142 E CA 1.338 57.705 56.400 -0.055 0.000 0.814 1142 E CB -0.479 29.187 29.700 -0.056 0.000 0.752 1142 E HN 0.562 nan 8.360 nan 0.000 0.466 1143 A N 1.426 124.212 122.820 -0.057 0.000 1.933 1143 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 1143 A C 2.419 179.964 177.584 -0.065 0.000 1.175 1143 A CA 1.869 53.871 52.037 -0.059 0.000 0.628 1143 A CB -0.521 18.442 19.000 -0.062 0.000 0.814 1143 A HN 0.257 nan 8.150 nan 0.000 0.444 1144 A N -0.076 122.709 122.820 -0.058 0.000 1.908 1144 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 1144 A C 2.108 179.669 177.584 -0.040 0.000 1.181 1144 A CA 1.925 53.931 52.037 -0.051 0.000 0.627 1144 A CB -0.431 18.550 19.000 -0.032 0.000 0.818 1144 A HN 0.553 nan 8.150 nan 0.000 0.445 1145 K N -0.231 120.147 120.400 -0.036 0.000 2.148 1145 K HA -0.036 4.284 4.320 -0.000 0.000 0.204 1145 K C 2.305 178.889 176.600 -0.027 0.000 1.050 1145 K CA 1.308 57.578 56.287 -0.027 0.000 0.942 1145 K CB -0.112 32.371 32.500 -0.027 0.000 0.724 1145 K HN 0.442 nan 8.250 nan 0.000 0.446 1146 S N 0.995 116.673 115.700 -0.037 0.000 2.368 1146 S HA -0.076 4.393 4.470 -0.000 0.000 0.224 1146 S C 1.813 176.388 174.600 -0.042 0.000 1.029 1146 S CA 0.912 59.091 58.200 -0.036 0.000 0.988 1146 S CB -0.083 63.093 63.200 -0.041 0.000 0.838 1146 S HN 0.103 nan 8.310 nan 0.000 0.462 1147 I N 1.018 121.548 120.570 -0.066 0.000 2.439 1147 I HA 0.122 4.292 4.170 -0.000 0.000 0.251 1147 I C 1.390 177.483 176.117 -0.041 0.000 1.139 1147 I CA 0.408 61.649 61.300 -0.099 0.000 1.438 1147 I CB -1.437 36.428 38.000 -0.224 0.000 1.085 1147 I HN 0.388 nan 8.210 nan 0.000 0.427 1148 G N 1.032 109.829 108.800 -0.006 0.000 3.110 1148 G HA2 0.264 4.224 3.960 -0.000 0.000 0.506 1148 G HA3 0.264 4.224 3.960 -0.000 0.000 0.506 1148 G C -0.267 174.727 174.900 0.155 0.000 1.077 1148 G CA -0.151 44.981 45.100 0.053 0.000 0.960 1148 G HN 0.753 nan 8.290 nan 0.000 0.434 1149 A N 1.736 124.631 122.820 0.124 0.000 2.572 1149 A HA 0.934 5.254 4.320 -0.000 0.000 0.295 1149 A C 0.089 177.713 177.584 0.067 0.000 1.072 1149 A CA 0.001 52.156 52.037 0.198 0.000 0.691 1149 A CB 1.440 20.576 19.000 0.227 0.000 1.291 1149 A HN 1.358 nan 8.150 nan 0.000 0.404 1150 T N 2.078 116.660 114.554 0.047 0.000 2.727 1150 T HA 0.468 4.818 4.350 -0.000 0.000 0.295 1150 T C 0.075 174.757 174.700 -0.031 0.000 0.915 1150 T CA 0.522 62.611 62.100 -0.017 0.000 1.066 1150 T CB 0.266 69.138 68.868 0.007 0.000 0.891 1150 T HN 0.681 nan 8.240 nan 0.000 0.516 1151 T N 3.952 118.429 114.554 -0.129 0.000 2.885 1151 T HA 0.414 4.764 4.350 -0.000 0.000 0.285 1151 T C -1.051 173.469 174.700 -0.300 0.000 1.019 1151 T CA -0.751 61.289 62.100 -0.101 0.000 1.010 1151 T CB 0.583 69.424 68.868 -0.044 0.000 1.022 1151 T HN 0.591 nan 8.240 nan 0.000 0.466 1152 H N 2.089 121.167 119.070 0.013 0.000 2.600 1152 H HA 0.565 5.121 4.556 0.000 0.000 0.357 1152 H C -1.033 174.296 175.328 0.003 0.000 1.106 1152 H CA -0.581 55.472 56.048 0.009 0.000 1.193 1152 H CB 1.960 31.729 29.762 0.012 0.000 1.594 1152 H HN 0.302 nan 8.280 nan 0.000 0.526 1153 V N 1.997 121.971 119.914 0.101 0.000 2.487 1153 V HA 0.719 4.839 4.120 -0.000 0.000 0.298 1153 V C 0.471 176.596 176.094 0.052 0.000 1.028 1153 V CA -0.262 62.070 62.300 0.054 0.000 0.860 1153 V CB 1.397 33.235 31.823 0.025 0.000 0.991 1153 V HN 1.103 nan 8.190 nan 0.000 0.427 1154 G N 3.044 111.864 108.800 0.033 0.000 2.360 1154 G HA2 0.390 4.350 3.960 -0.000 0.000 0.276 1154 G HA3 0.390 4.350 3.960 -0.000 0.000 0.276 1154 G C -1.442 173.455 174.900 -0.005 0.000 1.256 1154 G CA -0.401 44.710 45.100 0.018 0.000 0.890 1154 G HN 0.538 nan 8.290 nan 0.000 0.486 1155 V N 0.733 120.634 119.914 -0.021 0.000 2.607 1155 V HA 0.642 4.762 4.120 -0.000 0.000 0.289 1155 V C 0.336 176.376 176.094 -0.090 0.000 1.053 1155 V CA -0.073 62.196 62.300 -0.053 0.000 0.996 1155 V CB 1.315 33.105 31.823 -0.055 0.000 0.995 1155 V HN 0.776 nan 8.190 nan 0.000 0.476 1156 T N 3.388 117.874 114.554 -0.112 0.000 2.856 1156 T HA 0.655 5.005 4.350 -0.000 0.000 0.283 1156 T C -0.081 174.488 174.700 -0.219 0.000 1.008 1156 T CA -0.287 61.726 62.100 -0.145 0.000 0.997 1156 T CB 1.654 70.470 68.868 -0.086 0.000 0.992 1156 T HN 0.926 nan 8.240 nan 0.000 0.454 1157 A N 2.202 124.833 122.820 -0.316 0.000 2.276 1157 A HA 0.621 4.941 4.320 -0.000 0.000 0.300 1157 A C 0.350 177.862 177.584 -0.121 0.000 1.235 1157 A CA -0.455 51.358 52.037 -0.374 0.000 0.867 1157 A CB 0.397 18.976 19.000 -0.702 0.000 1.137 1157 A HN 0.631 nan 8.150 nan 0.000 0.527 1158 S N 2.111 117.754 115.700 -0.094 0.000 2.448 1158 S HA 0.517 4.987 4.470 -0.000 0.000 0.320 1158 S C -0.084 174.516 174.600 0.001 0.000 1.071 1158 S CA -0.322 57.864 58.200 -0.024 0.000 1.113 1158 S CB 0.349 63.531 63.200 -0.030 0.000 0.972 1158 S HN 0.956 nan 8.310 nan 0.000 0.465 1159 S N 3.305 119.009 115.700 0.006 0.000 2.501 1159 S HA 0.361 4.831 4.470 -0.000 0.000 0.301 1159 S C 0.407 174.983 174.600 -0.041 0.000 1.096 1159 S CA -0.641 57.538 58.200 -0.035 0.000 1.063 1159 S CB 1.164 64.279 63.200 -0.142 0.000 1.042 1159 S HN 0.713 nan 8.310 nan 0.000 0.494 1160 D N 2.033 122.417 120.400 -0.027 0.000 2.371 1160 D HA 0.093 4.733 4.640 -0.000 0.000 0.221 1160 D C 0.750 177.033 176.300 -0.028 0.000 0.986 1160 D CA 0.861 54.855 54.000 -0.011 0.000 0.899 1160 D CB 0.162 40.975 40.800 0.022 0.000 0.902 1160 D HN 0.716 nan 8.370 nan 0.000 0.530 1161 T N -4.039 110.463 114.554 -0.088 0.000 2.906 1161 T HA 0.299 4.648 4.350 -0.000 0.000 0.295 1161 T C 0.478 175.108 174.700 -0.117 0.000 1.061 1161 T CA -0.889 61.172 62.100 -0.066 0.000 1.000 1161 T CB 1.236 70.060 68.868 -0.073 0.000 1.103 1161 T HN -0.119 nan 8.240 nan 0.000 0.486 1162 F N 0.124 119.934 119.950 -0.232 0.000 2.416 1162 F HA 0.201 4.728 4.527 -0.000 0.000 0.296 1162 F C 0.959 176.419 175.800 -0.567 0.000 1.099 1162 F CA 0.715 58.458 58.000 -0.429 0.000 1.427 1162 F CB 0.008 38.685 39.000 -0.538 0.000 1.079 1162 F HN 0.692 nan 8.300 nan 0.000 0.536 1163 Y N 0.531 120.781 120.300 -0.082 0.000 2.414 1163 Y HA 0.149 4.699 4.550 0.000 0.000 0.248 1163 Y C -0.518 175.207 175.900 -0.292 0.000 1.054 1163 Y CA 0.309 58.319 58.100 -0.150 0.000 1.156 1163 Y CB -1.797 36.664 38.460 0.002 0.000 1.051 1163 Y HN -0.242 nan 8.280 nan 0.000 0.485 1164 P HA -0.082 nan 4.420 nan 0.000 0.219 1164 P C 1.444 178.468 177.300 -0.459 0.000 1.150 1164 P CA 2.106 65.076 63.100 -0.217 0.000 0.814 1164 P CB -0.192 31.453 31.700 -0.092 0.000 0.787 1165 G N 0.183 108.584 108.800 -0.665 0.000 2.471 1165 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 1165 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 1165 G C 1.350 175.761 174.900 -0.814 0.000 1.125 1165 G CA 0.279 44.678 45.100 -1.168 0.000 0.775 1165 G HN 0.375 nan 8.290 nan 0.000 0.548 1166 Q N -0.406 118.920 119.800 -0.789 0.000 2.204 1166 Q HA 0.211 4.551 4.340 -0.000 0.000 0.209 1166 Q C 0.014 175.662 176.000 -0.588 0.000 0.861 1166 Q CA -0.253 54.846 55.803 -1.172 0.000 0.971 1166 Q CB 0.406 28.340 28.738 -1.340 0.000 1.095 1166 Q HN 0.587 nan 8.270 nan 0.000 0.486 1167 E N 1.740 121.727 120.200 -0.356 0.000 2.269 1167 E HA -0.236 4.114 4.350 -0.000 0.000 0.223 1167 E C -0.934 175.491 176.600 -0.292 0.000 1.244 1167 E CA 0.131 56.381 56.400 -0.250 0.000 0.713 1167 E CB -0.348 29.355 29.700 0.004 0.000 1.178 1167 E HN 0.353 nan 8.360 nan 0.000 0.370 1168 R N 0.224 120.534 120.500 -0.315 0.000 2.265 1168 R HA 0.184 4.524 4.340 -0.000 0.000 0.314 1168 R C 0.281 176.450 176.300 -0.218 0.000 1.053 1168 R CA -0.127 55.878 56.100 -0.157 0.000 0.931 1168 R CB 0.476 30.746 30.300 -0.049 0.000 1.024 1168 R HN 0.227 nan 8.270 nan 0.000 0.457 1169 Y N -0.237 120.094 120.300 0.052 0.000 2.458 1169 Y HA 0.073 4.623 4.550 -0.000 0.000 0.254 1169 Y C 0.313 176.236 175.900 0.038 0.000 1.120 1169 Y CA -0.143 57.980 58.100 0.040 0.000 1.282 1169 Y CB 0.673 39.147 38.460 0.024 0.000 1.109 1169 Y HN 0.457 nan 8.280 nan 0.000 0.526 1170 D N 1.520 122.030 120.400 0.182 0.000 2.801 1170 D HA 0.071 4.711 4.640 -0.000 0.000 0.232 1170 D C 0.375 176.726 176.300 0.084 0.000 1.128 1170 D CA 0.347 54.425 54.000 0.130 0.000 1.003 1170 D CB -0.271 40.609 40.800 0.134 0.000 1.110 1170 D HN 0.251 nan 8.370 nan 0.000 0.477 1171 T N -3.721 110.853 114.554 0.034 0.000 2.864 1171 T HA 0.200 4.550 4.350 -0.000 0.000 0.289 1171 T C 1.052 175.744 174.700 -0.013 0.000 1.082 1171 T CA -0.875 61.191 62.100 -0.056 0.000 1.009 1171 T CB 0.961 69.778 68.868 -0.084 0.000 1.234 1171 T HN 0.100 nan 8.240 nan 0.000 0.526 1172 Y N 1.419 121.645 120.300 -0.124 0.000 2.114 1172 Y HA -0.183 4.367 4.550 -0.000 0.000 0.282 1172 Y C 2.698 178.575 175.900 -0.038 0.000 1.165 1172 Y CA 2.730 60.784 58.100 -0.077 0.000 1.148 1172 Y CB -0.245 38.161 38.460 -0.090 0.000 0.972 1172 Y HN 0.752 nan 8.280 nan 0.000 0.504 1173 S N -1.361 114.253 115.700 -0.143 0.000 2.470 1173 S HA 0.202 4.672 4.470 -0.000 0.000 0.222 1173 S C 1.803 176.348 174.600 -0.092 0.000 1.024 1173 S CA 0.516 58.604 58.200 -0.186 0.000 0.931 1173 S CB -0.168 63.023 63.200 -0.016 0.000 0.791 1173 S HN 0.975 nan 8.310 nan 0.000 0.513 1174 G N 2.100 110.889 108.800 -0.018 0.000 2.155 1174 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.257 1174 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.257 1174 G C 0.029 175.027 174.900 0.164 0.000 0.983 1174 G CA 0.467 45.610 45.100 0.072 0.000 0.676 1174 G HN 1.018 nan 8.290 nan 0.000 0.528 1175 R N -1.386 119.173 120.500 0.098 0.000 2.832 1175 R HA 0.839 5.179 4.340 -0.000 0.000 0.271 1175 R C -1.000 175.329 176.300 0.050 0.000 0.996 1175 R CA -1.009 55.170 56.100 0.131 0.000 0.977 1175 R CB 2.190 32.539 30.300 0.083 0.000 1.168 1175 R HN 0.279 nan 8.270 nan 0.000 0.482 1176 V N 2.374 122.333 119.914 0.074 0.000 2.577 1176 V HA 0.236 4.356 4.120 -0.000 0.000 0.303 1176 V C -0.107 176.047 176.094 0.100 0.000 1.042 1176 V CA -1.075 61.227 62.300 0.004 0.000 0.872 1176 V CB 1.773 33.491 31.823 -0.175 0.000 0.998 1176 V HN 0.703 nan 8.190 nan 0.000 0.423 1177 V N 5.834 125.821 119.914 0.121 0.000 2.928 1177 V HA 0.025 4.145 4.120 -0.000 0.000 0.307 1177 V C 1.895 178.050 176.094 0.100 0.000 1.105 1177 V CA 0.856 63.227 62.300 0.118 0.000 1.223 1177 V CB 0.820 32.728 31.823 0.142 0.000 0.930 1177 V HN 0.976 nan 8.190 nan 0.000 0.499 1178 R N 3.505 124.036 120.500 0.052 0.000 2.159 1178 R HA -0.254 4.086 4.340 -0.000 0.000 0.249 1178 R C 2.334 178.612 176.300 -0.038 0.000 1.136 1178 R CA 2.719 58.828 56.100 0.015 0.000 0.951 1178 R CB -0.403 29.896 30.300 -0.002 0.000 0.876 1178 R HN 0.837 nan 8.270 nan 0.000 0.440 1179 R N -0.744 119.687 120.500 -0.114 0.000 2.139 1179 R HA -0.178 4.162 4.340 -0.000 0.000 0.243 1179 R C 1.515 177.555 176.300 -0.433 0.000 1.145 1179 R CA 2.050 57.954 56.100 -0.326 0.000 0.976 1179 R CB -0.178 29.819 30.300 -0.505 0.000 0.866 1179 R HN 0.325 nan 8.270 nan 0.000 0.449 1180 F N 0.199 120.170 119.950 0.035 0.000 2.721 1180 F HA 0.249 4.776 4.527 -0.000 0.000 0.301 1180 F C 0.422 176.233 175.800 0.017 0.000 1.096 1180 F CA -0.379 57.643 58.000 0.036 0.000 1.308 1180 F CB 0.464 39.486 39.000 0.037 0.000 1.086 1180 F HN -0.302 nan 8.300 nan 0.000 0.587 1181 K N 0.919 121.407 120.400 0.147 0.000 2.416 1181 K HA 0.217 4.537 4.320 -0.000 0.000 0.283 1181 K C 1.157 177.805 176.600 0.079 0.000 1.037 1181 K CA 0.811 57.185 56.287 0.145 0.000 0.995 1181 K CB 0.339 32.910 32.500 0.117 0.000 0.938 1181 K HN 0.361 nan 8.250 nan 0.000 0.475 1182 G N 1.907 110.769 108.800 0.103 0.000 2.168 1182 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.263 1182 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.263 1182 G C 0.969 175.836 174.900 -0.055 0.000 0.977 1182 G CA 0.903 46.020 45.100 0.027 0.000 0.659 1182 G HN 0.684 nan 8.290 nan 0.000 0.533 1183 S N -0.741 114.935 115.700 -0.041 0.000 2.406 1183 S HA 0.080 4.550 4.470 -0.000 0.000 0.228 1183 S C 2.244 176.668 174.600 -0.294 0.000 1.020 1183 S CA 1.533 59.582 58.200 -0.252 0.000 0.965 1183 S CB -0.249 62.958 63.200 0.012 0.000 0.798 1183 S HN 0.635 nan 8.310 nan 0.000 0.488 1184 M N 1.388 121.033 119.600 0.075 0.000 2.117 1184 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 1184 M C 2.481 178.821 176.300 0.067 0.000 1.065 1184 M CA 2.000 57.430 55.300 0.216 0.000 1.114 1184 M CB -0.263 32.507 32.600 0.283 0.000 1.361 1184 M HN 0.344 nan 8.290 nan 0.000 0.408 1185 E N 0.692 120.897 120.200 0.007 0.000 2.110 1185 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 1185 E C 1.563 178.122 176.600 -0.067 0.000 0.988 1185 E CA 1.794 58.185 56.400 -0.015 0.000 0.804 1185 E CB -0.177 29.513 29.700 -0.017 0.000 0.745 1185 E HN 0.672 nan 8.360 nan 0.000 0.458 1186 E N -0.526 119.557 120.200 -0.195 0.000 2.031 1186 E HA -0.176 4.173 4.350 -0.000 0.000 0.193 1186 E C 2.085 178.597 176.600 -0.148 0.000 0.994 1186 E CA 1.592 57.827 56.400 -0.276 0.000 0.800 1186 E CB -0.365 29.017 29.700 -0.530 0.000 0.752 1186 E HN 0.417 nan 8.360 nan 0.000 0.447 1187 W N 1.279 122.585 121.300 0.010 0.000 2.363 1187 W HA -0.167 4.493 4.660 -0.000 0.000 0.296 1187 W C 2.559 179.046 176.519 -0.054 0.000 1.212 1187 W CA 0.333 57.657 57.345 -0.036 0.000 1.260 1187 W CB -0.156 29.246 29.460 -0.097 0.000 1.131 1187 W HN 0.176 nan 8.180 nan 0.000 0.530 1188 Q N 0.870 120.758 119.800 0.148 0.000 2.061 1188 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 1188 Q C 2.398 178.432 176.000 0.057 0.000 0.984 1188 Q CA 2.077 57.923 55.803 0.071 0.000 0.846 1188 Q CB -0.416 28.348 28.738 0.044 0.000 0.902 1188 Q HN 0.265 nan 8.270 nan 0.000 0.421 1189 A N 0.190 123.037 122.820 0.045 0.000 2.015 1189 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 1189 A C 1.811 179.425 177.584 0.050 0.000 1.163 1189 A CA 1.160 53.217 52.037 0.034 0.000 0.646 1189 A CB -0.323 18.683 19.000 0.010 0.000 0.806 1189 A HN 0.445 nan 8.150 nan 0.000 0.448 1190 M N -1.274 118.377 119.600 0.086 0.000 2.561 1190 M HA 0.164 4.644 4.480 -0.000 0.000 0.238 1190 M C 1.315 177.665 176.300 0.083 0.000 1.131 1190 M CA 0.746 56.108 55.300 0.104 0.000 1.046 1190 M CB 0.247 32.958 32.600 0.185 0.000 1.532 1190 M HN 0.609 nan 8.290 nan 0.000 0.497 1191 G N 0.569 109.409 108.800 0.066 0.000 2.159 1191 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.256 1191 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.256 1191 G C 0.080 174.991 174.900 0.018 0.000 0.977 1191 G CA -0.162 44.961 45.100 0.039 0.000 0.652 1191 G HN 0.312 nan 8.290 nan 0.000 0.531 1192 V N 1.903 121.830 119.914 0.022 0.000 2.585 1192 V HA 0.207 4.327 4.120 -0.000 0.000 0.296 1192 V C 1.856 177.899 176.094 -0.084 0.000 1.035 1192 V CA 1.075 63.344 62.300 -0.051 0.000 1.084 1192 V CB 1.198 32.967 31.823 -0.090 0.000 0.953 1192 V HN 0.398 nan 8.190 nan 0.000 0.483 1193 M N 3.240 122.779 119.600 -0.102 0.000 2.334 1193 M HA 0.109 4.589 4.480 -0.000 0.000 0.266 1193 M C 0.650 176.871 176.300 -0.132 0.000 1.082 1193 M CA 0.950 56.189 55.300 -0.103 0.000 1.141 1193 M CB -0.042 32.513 32.600 -0.076 0.000 1.380 1193 M HN 0.957 nan 8.290 nan 0.000 0.440 1194 N N -1.632 116.958 118.700 -0.182 0.000 3.185 1194 N HA 0.139 4.879 4.740 -0.000 0.000 0.238 1194 N C -2.035 173.315 175.510 -0.266 0.000 1.451 1194 N CA -0.661 52.284 53.050 -0.175 0.000 0.888 1194 N CB 1.146 39.588 38.487 -0.075 0.000 1.413 1194 N HN -0.099 nan 8.380 nan 0.000 0.511 1195 Y N -0.162 120.087 120.300 -0.085 0.000 2.409 1195 Y HA 0.487 5.037 4.550 0.000 0.000 0.339 1195 Y C 0.385 176.227 175.900 -0.096 0.000 1.033 1195 Y CA -0.142 57.891 58.100 -0.113 0.000 1.094 1195 Y CB 1.614 39.987 38.460 -0.145 0.000 1.210 1195 Y HN 0.786 nan 8.280 nan 0.000 0.456 1196 E N 0.013 120.270 120.200 0.095 0.000 2.391 1196 E HA 0.539 4.889 4.350 -0.000 0.000 0.256 1196 E C -0.905 175.712 176.600 0.029 0.000 0.975 1196 E CA -0.746 55.683 56.400 0.048 0.000 0.881 1196 E CB 1.207 30.924 29.700 0.029 0.000 1.728 1196 E HN 0.464 nan 8.360 nan 0.000 0.446 1197 M N -0.648 118.964 119.600 0.021 0.000 2.289 1197 M HA 0.323 4.803 4.480 -0.000 0.000 0.335 1197 M C -0.046 176.257 176.300 0.005 0.000 0.961 1197 M CA 0.204 55.511 55.300 0.011 0.000 1.018 1197 M CB 0.696 33.309 32.600 0.022 0.000 1.678 1197 M HN 0.470 nan 8.290 nan 0.000 0.589 1198 E N -0.421 119.780 120.200 0.002 0.000 2.508 1198 E HA 0.072 4.422 4.350 -0.000 0.000 0.217 1198 E C 1.853 178.442 176.600 -0.018 0.000 0.896 1198 E CA 0.584 56.980 56.400 -0.006 0.000 1.118 1198 E CB 0.368 30.068 29.700 -0.001 0.000 1.133 1198 E HN 0.313 nan 8.360 nan 0.000 0.526 1199 S N 0.715 116.405 115.700 -0.015 0.000 2.387 1199 S HA -0.033 4.437 4.470 -0.000 0.000 0.226 1199 S C 2.235 176.819 174.600 -0.026 0.000 1.026 1199 S CA 0.856 59.043 58.200 -0.022 0.000 0.972 1199 S CB -0.250 62.940 63.200 -0.018 0.000 0.814 1199 S HN 0.207 nan 8.310 nan 0.000 0.477 1200 A N 1.887 124.696 122.820 -0.019 0.000 1.908 1200 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 1200 A C 2.438 180.015 177.584 -0.011 0.000 1.181 1200 A CA 2.277 54.310 52.037 -0.006 0.000 0.627 1200 A CB -1.768 17.235 19.000 0.005 0.000 0.818 1200 A HN 0.589 nan 8.150 nan 0.000 0.445 1201 T N 0.039 114.577 114.554 -0.026 0.000 2.674 1201 T HA -0.140 4.210 4.350 -0.000 0.000 0.265 1201 T C 1.877 176.479 174.700 -0.164 0.000 1.039 1201 T CA 1.509 63.571 62.100 -0.064 0.000 1.150 1201 T CB -0.496 68.346 68.868 -0.044 0.000 0.864 1201 T HN 0.354 nan 8.240 nan 0.000 0.427 1202 L N 1.148 122.287 121.223 -0.141 0.000 1.990 1202 L HA -0.085 4.255 4.340 -0.000 0.000 0.213 1202 L C 2.230 179.002 176.870 -0.165 0.000 1.072 1202 L CA 1.764 56.492 54.840 -0.186 0.000 0.755 1202 L CB -0.755 41.234 42.059 -0.117 0.000 0.889 1202 L HN 0.260 nan 8.230 nan 0.000 0.432 1203 L N -1.390 119.785 121.223 -0.080 0.000 2.046 1203 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 1203 L C 2.366 179.232 176.870 -0.008 0.000 1.077 1203 L CA 1.779 56.602 54.840 -0.028 0.000 0.747 1203 L CB -1.241 40.822 42.059 0.007 0.000 0.896 1203 L HN 0.321 nan 8.230 nan 0.000 0.432 1204 T N 0.543 115.090 114.554 -0.012 0.000 2.777 1204 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 1204 T C 1.868 176.490 174.700 -0.130 0.000 1.040 1204 T CA 1.822 63.944 62.100 0.037 0.000 1.141 1204 T CB -0.233 68.678 68.868 0.071 0.000 0.868 1204 T HN 0.441 nan 8.240 nan 0.000 0.444 1205 M N 0.316 119.695 119.600 -0.369 0.000 2.229 1205 M HA -0.020 4.460 4.480 -0.000 0.000 0.264 1205 M C 2.198 178.267 176.300 -0.385 0.000 1.063 1205 M CA 1.514 56.388 55.300 -0.710 0.000 1.114 1205 M CB -1.052 30.651 32.600 -1.496 0.000 1.387 1205 M HN 0.177 nan 8.290 nan 0.000 0.420 1206 C N 1.360 120.505 119.300 -0.258 0.000 2.500 1206 C HA 0.169 4.629 4.460 -0.000 0.000 0.279 1206 C C 3.260 178.246 174.990 -0.007 0.000 1.288 1206 C CA 0.958 59.902 59.018 -0.123 0.000 1.710 1206 C CB -1.181 26.511 27.740 -0.080 0.000 2.052 1206 C HN 0.764 nan 8.230 nan 0.000 0.488 1207 A N 1.013 123.863 122.820 0.050 0.000 2.067 1207 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 1207 A C 2.126 179.834 177.584 0.206 0.000 1.158 1207 A CA 2.018 54.157 52.037 0.170 0.000 0.661 1207 A CB -0.527 18.638 19.000 0.275 0.000 0.801 1207 A HN 0.710 nan 8.150 nan 0.000 0.452 1208 S N -1.943 113.773 115.700 0.027 0.000 2.556 1208 S HA 0.163 4.633 4.470 -0.000 0.000 0.216 1208 S C 0.972 175.548 174.600 -0.040 0.000 0.970 1208 S CA 0.053 58.181 58.200 -0.120 0.000 0.912 1208 S CB 0.141 63.054 63.200 -0.478 0.000 0.790 1208 S HN 0.598 nan 8.310 nan 0.000 0.504 1209 Q N 0.308 120.105 119.800 -0.004 0.000 2.118 1209 Q HA 0.304 4.644 4.340 -0.000 0.000 0.219 1209 Q C 0.726 176.750 176.000 0.040 0.000 0.794 1209 Q CA 0.184 55.996 55.803 0.016 0.000 1.035 1209 Q CB 1.099 29.838 28.738 0.002 0.000 1.177 1209 Q HN 0.681 nan 8.270 nan 0.000 0.478 1210 G N 1.576 110.409 108.800 0.055 0.000 2.153 1210 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.252 1210 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.252 1210 G C 0.013 174.960 174.900 0.079 0.000 0.994 1210 G CA 0.237 45.377 45.100 0.067 0.000 0.698 1210 G HN 0.250 nan 8.290 nan 0.000 0.521 1211 L N -0.392 120.885 121.223 0.089 0.000 2.344 1211 L HA 0.647 4.987 4.340 -0.000 0.000 0.272 1211 L C 0.995 177.951 176.870 0.143 0.000 1.035 1211 L CA -1.105 53.822 54.840 0.145 0.000 0.807 1211 L CB 1.239 43.419 42.059 0.202 0.000 1.237 1211 L HN 0.031 nan 8.230 nan 0.000 0.442 1212 R N 1.636 122.236 120.500 0.166 0.000 2.265 1212 R HA 0.739 5.079 4.340 -0.000 0.000 0.319 1212 R C -0.749 175.662 176.300 0.185 0.000 1.006 1212 R CA -0.454 55.725 56.100 0.133 0.000 0.880 1212 R CB 1.602 31.952 30.300 0.083 0.000 1.077 1212 R HN 0.723 nan 8.270 nan 0.000 0.454 1213 A N 1.581 124.480 122.820 0.131 0.000 2.435 1213 A HA 0.839 5.159 4.320 -0.000 0.000 0.304 1213 A C -0.700 176.927 177.584 0.071 0.000 1.064 1213 A CA -0.664 51.449 52.037 0.128 0.000 0.727 1213 A CB 2.204 21.253 19.000 0.083 0.000 1.284 1213 A HN 0.760 nan 8.150 nan 0.000 0.415 1214 G N -0.069 108.767 108.800 0.061 0.000 2.672 1214 G HA2 0.648 4.608 3.960 -0.000 0.000 0.292 1214 G HA3 0.648 4.608 3.960 -0.000 0.000 0.292 1214 G C -1.196 173.720 174.900 0.026 0.000 1.375 1214 G CA -0.485 44.631 45.100 0.028 0.000 0.890 1214 G HN 0.905 nan 8.290 nan 0.000 0.476 1215 M N 1.489 121.096 119.600 0.012 0.000 2.324 1215 M HA 0.630 5.110 4.480 -0.000 0.000 0.288 1215 M C -1.919 174.384 176.300 0.006 0.000 1.097 1215 M CA -0.852 54.455 55.300 0.011 0.000 0.928 1215 M CB 2.245 34.850 32.600 0.008 0.000 1.648 1215 M HN 0.560 nan 8.290 nan 0.000 0.460 1216 V N 4.014 123.933 119.914 0.008 0.000 2.823 1216 V HA 1.025 5.145 4.120 -0.000 0.000 0.312 1216 V C -1.426 174.677 176.094 0.015 0.000 1.072 1216 V CA -0.142 62.163 62.300 0.009 0.000 0.937 1216 V CB 1.976 33.799 31.823 0.001 0.000 1.013 1216 V HN 1.017 nan 8.190 nan 0.000 0.430 1217 A N 3.766 126.599 122.820 0.022 0.000 2.515 1217 A HA 0.899 5.219 4.320 -0.000 0.000 0.298 1217 A C -0.234 177.374 177.584 0.039 0.000 1.059 1217 A CA -0.139 51.914 52.037 0.026 0.000 0.698 1217 A CB 1.827 20.840 19.000 0.022 0.000 1.289 1217 A HN 1.525 nan 8.150 nan 0.000 0.404 1218 G N 0.034 108.859 108.800 0.041 0.000 2.348 1218 G HA2 0.523 4.483 3.960 -0.000 0.000 0.312 1218 G HA3 0.523 4.483 3.960 -0.000 0.000 0.312 1218 G C -0.519 174.404 174.900 0.038 0.000 1.126 1218 G CA -0.361 44.770 45.100 0.051 0.000 0.865 1218 G HN 0.906 nan 8.290 nan 0.000 0.474 1219 V N 3.620 123.556 119.914 0.037 0.000 2.427 1219 V HA 0.111 4.231 4.120 -0.000 0.000 0.268 1219 V C 1.359 177.465 176.094 0.020 0.000 1.046 1219 V CA -0.011 62.303 62.300 0.024 0.000 0.970 1219 V CB 0.722 32.555 31.823 0.016 0.000 1.001 1219 V HN 0.765 nan 8.190 nan 0.000 0.476 1220 I N 3.286 123.869 120.570 0.021 0.000 4.070 1220 I HA 0.505 4.675 4.170 -0.000 0.000 0.328 1220 I C 0.289 176.417 176.117 0.019 0.000 1.298 1220 I CA 0.362 61.674 61.300 0.021 0.000 1.173 1220 I CB 1.010 39.026 38.000 0.027 0.000 1.051 1220 I HN 0.431 nan 8.210 nan 0.000 0.409 1221 V N 1.205 121.129 119.914 0.017 0.000 3.147 1221 V HA 0.456 4.576 4.120 -0.000 0.000 0.299 1221 V C -1.936 174.161 176.094 0.005 0.000 1.302 1221 V CA -0.617 61.691 62.300 0.014 0.000 1.015 1221 V CB 2.350 34.187 31.823 0.023 0.000 1.086 1221 V HN 0.368 nan 8.190 nan 0.000 0.437 1222 N N 4.176 122.875 118.700 -0.000 0.000 2.407 1222 N HA 0.438 5.178 4.740 -0.000 0.000 0.277 1222 N C 0.525 176.034 175.510 -0.001 0.000 0.995 1222 N CA -0.615 52.430 53.050 -0.009 0.000 0.903 1222 N CB 2.036 40.509 38.487 -0.024 0.000 1.218 1222 N HN 0.640 nan 8.380 nan 0.000 0.487 1223 R N 0.933 121.438 120.500 0.009 0.000 2.285 1223 R HA -0.032 4.308 4.340 -0.000 0.000 0.213 1223 R C 1.286 177.597 176.300 0.018 0.000 1.068 1223 R CA 1.041 57.155 56.100 0.022 0.000 1.004 1223 R CB -0.401 29.931 30.300 0.053 0.000 0.873 1223 R HN 0.705 nan 8.270 nan 0.000 0.467 1224 T N -3.347 111.206 114.554 -0.002 0.000 3.037 1224 T HA 0.106 4.456 4.350 -0.000 0.000 0.251 1224 T C 0.874 175.561 174.700 -0.021 0.000 1.079 1224 T CA -0.078 62.015 62.100 -0.013 0.000 1.067 1224 T CB 0.453 69.300 68.868 -0.036 0.000 0.948 1224 T HN 0.077 nan 8.240 nan 0.000 0.496 1225 Q N 0.643 120.431 119.800 -0.020 0.000 2.221 1225 Q HA 0.382 4.722 4.340 -0.000 0.000 0.242 1225 Q C 0.958 176.954 176.000 -0.007 0.000 0.940 1225 Q CA -0.539 55.252 55.803 -0.020 0.000 0.896 1225 Q CB 1.436 30.160 28.738 -0.023 0.000 1.226 1225 Q HN 0.331 nan 8.270 nan 0.000 0.463 1226 Q N 0.503 120.300 119.800 -0.006 0.000 2.165 1226 Q HA -0.024 4.315 4.340 -0.000 0.000 0.197 1226 Q C -0.333 175.670 176.000 0.004 0.000 0.952 1226 Q CA 0.777 56.581 55.803 0.001 0.000 0.848 1226 Q CB 0.453 29.190 28.738 -0.001 0.000 0.931 1226 Q HN 0.557 nan 8.270 nan 0.000 0.470 1227 E N 1.348 121.549 120.200 0.002 0.000 2.194 1227 E HA 0.223 4.573 4.350 -0.000 0.000 0.284 1227 E C -0.858 175.746 176.600 0.007 0.000 1.035 1227 E CA -0.151 56.252 56.400 0.005 0.000 0.836 1227 E CB 0.964 30.665 29.700 0.002 0.000 1.070 1227 E HN 0.165 nan 8.360 nan 0.000 0.401 1228 I N 6.255 126.831 120.570 0.011 0.000 2.312 1228 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 1228 I C -1.631 174.494 176.117 0.013 0.000 1.031 1228 I CA -2.023 59.286 61.300 0.015 0.000 1.293 1228 I CB 0.460 38.473 38.000 0.022 0.000 1.403 1228 I HN 0.318 nan 8.210 nan 0.000 0.484 1229 P HA 0.088 nan 4.420 nan 0.000 0.270 1229 P C -0.862 176.444 177.300 0.010 0.000 1.223 1229 P CA -0.328 62.776 63.100 0.008 0.000 0.785 1229 P CB 0.509 32.212 31.700 0.006 0.000 0.923 1230 N N -0.478 118.226 118.700 0.007 0.000 2.374 1230 N HA 0.309 5.049 4.740 -0.000 0.000 0.284 1230 N C 1.260 176.773 175.510 0.006 0.000 1.280 1230 N CA -0.435 52.619 53.050 0.007 0.000 0.963 1230 N CB 0.057 38.547 38.487 0.005 0.000 1.141 1230 N HN 0.262 nan 8.380 nan 0.000 0.565 1231 A N -0.832 121.991 122.820 0.004 0.000 1.933 1231 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 1231 A C 2.107 179.692 177.584 0.000 0.000 1.175 1231 A CA 1.267 53.305 52.037 0.002 0.000 0.628 1231 A CB -0.952 18.048 19.000 0.000 0.000 0.814 1231 A HN 0.825 nan 8.150 nan 0.000 0.444 1232 E N -0.154 120.046 120.200 -0.000 0.000 2.006 1232 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 1232 E C 2.127 178.725 176.600 -0.003 0.000 0.993 1232 E CA 1.909 58.308 56.400 -0.002 0.000 0.808 1232 E CB -0.610 29.088 29.700 -0.003 0.000 0.764 1232 E HN 0.531 nan 8.360 nan 0.000 0.449 1233 T N 1.687 116.239 114.554 -0.003 0.000 2.714 1233 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 1233 T C 1.984 176.682 174.700 -0.004 0.000 1.036 1233 T CA 2.179 64.275 62.100 -0.006 0.000 1.148 1233 T CB -0.274 68.591 68.868 -0.005 0.000 0.856 1233 T HN 0.245 nan 8.240 nan 0.000 0.462 1234 M N 0.140 119.741 119.600 0.001 0.000 2.319 1234 M HA -0.003 4.477 4.480 -0.000 0.000 0.265 1234 M C 2.278 178.581 176.300 0.006 0.000 1.068 1234 M CA 1.096 56.399 55.300 0.005 0.000 1.118 1234 M CB -0.184 32.422 32.600 0.009 0.000 1.395 1234 M HN 0.038 nan 8.290 nan 0.000 0.435 1235 K N 0.215 120.617 120.400 0.002 0.000 2.103 1235 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 1235 K C 1.920 178.525 176.600 0.007 0.000 1.052 1235 K CA 1.212 57.500 56.287 0.002 0.000 0.945 1235 K CB -0.356 32.142 32.500 -0.003 0.000 0.722 1235 K HN 0.313 nan 8.250 nan 0.000 0.443 1236 Q N 0.806 120.608 119.800 0.004 0.000 2.124 1236 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 1236 Q C 1.699 177.710 176.000 0.019 0.000 0.977 1236 Q CA 1.902 57.709 55.803 0.006 0.000 0.850 1236 Q CB -0.079 28.652 28.738 -0.013 0.000 0.901 1236 Q HN 0.239 nan 8.270 nan 0.000 0.429 1237 T N 0.162 114.722 114.554 0.011 0.000 2.777 1237 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 1237 T C 1.445 176.185 174.700 0.067 0.000 1.040 1237 T CA 1.253 63.369 62.100 0.027 0.000 1.141 1237 T CB -0.231 68.645 68.868 0.013 0.000 0.868 1237 T HN 0.415 nan 8.240 nan 0.000 0.444 1238 E N 0.995 121.220 120.200 0.041 0.000 2.038 1238 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 1238 E C 2.361 178.985 176.600 0.040 0.000 1.000 1238 E CA 1.355 57.775 56.400 0.034 0.000 0.803 1238 E CB -0.083 29.625 29.700 0.013 0.000 0.750 1238 E HN 0.366 nan 8.360 nan 0.000 0.448 1239 S N -0.324 115.401 115.700 0.042 0.000 2.387 1239 S HA -0.222 4.248 4.470 -0.000 0.000 0.230 1239 S C 1.698 176.339 174.600 0.067 0.000 1.035 1239 S CA 1.567 59.790 58.200 0.039 0.000 1.014 1239 S CB -0.475 62.748 63.200 0.038 0.000 0.836 1239 S HN 0.404 nan 8.310 nan 0.000 0.466 1240 H N 1.470 120.534 119.070 -0.011 0.000 2.299 1240 H HA 0.144 4.699 4.556 -0.000 0.000 0.302 1240 H C 2.232 177.555 175.328 -0.008 0.000 1.078 1240 H CA 1.556 57.599 56.048 -0.008 0.000 1.323 1240 H CB -0.592 29.168 29.762 -0.003 0.000 1.381 1240 H HN 0.326 nan 8.280 nan 0.000 0.498 1241 A N -0.165 122.707 122.820 0.087 0.000 1.933 1241 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 1241 A C 2.646 180.218 177.584 -0.020 0.000 1.175 1241 A CA 1.655 53.705 52.037 0.021 0.000 0.628 1241 A CB -0.924 18.103 19.000 0.045 0.000 0.814 1241 A HN 0.319 nan 8.150 nan 0.000 0.444 1242 V N 0.243 120.149 119.914 -0.014 0.000 2.343 1242 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 1242 V C 2.446 178.509 176.094 -0.052 0.000 1.051 1242 V CA 2.382 64.664 62.300 -0.030 0.000 1.036 1242 V CB -0.670 31.136 31.823 -0.028 0.000 0.654 1242 V HN 0.563 nan 8.190 nan 0.000 0.451 1243 K N -0.294 120.062 120.400 -0.073 0.000 2.057 1243 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 1243 K C 2.043 178.580 176.600 -0.106 0.000 1.049 1243 K CA 1.629 57.858 56.287 -0.097 0.000 0.931 1243 K CB -0.335 32.083 32.500 -0.137 0.000 0.714 1243 K HN 0.391 nan 8.250 nan 0.000 0.440 1244 I N 0.404 120.898 120.570 -0.125 0.000 2.226 1244 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 1244 I C 2.343 178.420 176.117 -0.066 0.000 1.100 1244 I CA 0.810 62.048 61.300 -0.104 0.000 1.374 1244 I CB -0.167 37.771 38.000 -0.103 0.000 1.057 1244 I HN -0.022 nan 8.210 nan 0.000 0.413 1245 V N 0.169 120.053 119.914 -0.051 0.000 2.427 1245 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 1245 V C 2.314 178.386 176.094 -0.037 0.000 1.051 1245 V CA 1.604 63.882 62.300 -0.036 0.000 1.048 1245 V CB 0.183 31.993 31.823 -0.022 0.000 0.666 1245 V HN 0.212 nan 8.190 nan 0.000 0.456 1246 V N 0.006 119.894 119.914 -0.042 0.000 2.379 1246 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 1246 V C 2.518 178.588 176.094 -0.041 0.000 1.044 1246 V CA 2.151 64.428 62.300 -0.039 0.000 1.036 1246 V CB -0.614 31.185 31.823 -0.040 0.000 0.664 1246 V HN 0.655 nan 8.190 nan 0.000 0.453 1247 E N 0.969 121.139 120.200 -0.049 0.000 2.110 1247 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 1247 E C 2.098 178.670 176.600 -0.046 0.000 0.988 1247 E CA 1.709 58.079 56.400 -0.049 0.000 0.804 1247 E CB -0.468 29.196 29.700 -0.060 0.000 0.745 1247 E HN 0.509 nan 8.360 nan 0.000 0.458 1248 A N 0.800 123.591 122.820 -0.048 0.000 1.902 1248 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 1248 A C 2.471 180.030 177.584 -0.043 0.000 1.181 1248 A CA 2.082 54.091 52.037 -0.048 0.000 0.623 1248 A CB -1.084 17.888 19.000 -0.047 0.000 0.818 1248 A HN 0.389 nan 8.150 nan 0.000 0.443 1249 A N 0.089 122.886 122.820 -0.038 0.000 1.940 1249 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 1249 A C 2.176 179.739 177.584 -0.035 0.000 1.176 1249 A CA 1.669 53.684 52.037 -0.037 0.000 0.631 1249 A CB -0.530 18.449 19.000 -0.034 0.000 0.814 1249 A HN 0.587 nan 8.150 nan 0.000 0.446 1250 R N -0.715 119.765 120.500 -0.033 0.000 2.127 1250 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 1250 R C 1.986 178.269 176.300 -0.029 0.000 1.134 1250 R CA 1.639 57.722 56.100 -0.029 0.000 0.975 1250 R CB -0.262 30.021 30.300 -0.028 0.000 0.865 1250 R HN 0.508 nan 8.270 nan 0.000 0.447 1251 R N 0.033 120.513 120.500 -0.033 0.000 2.297 1251 R HA 0.111 4.451 4.340 -0.000 0.000 0.197 1251 R C 1.158 177.439 176.300 -0.032 0.000 0.943 1251 R CA 0.444 56.525 56.100 -0.033 0.000 1.038 1251 R CB 0.322 30.598 30.300 -0.041 0.000 0.957 1251 R HN 0.173 nan 8.270 nan 0.000 0.484 1252 L N 0.244 121.447 121.223 -0.033 0.000 2.906 1252 L HA 0.271 4.611 4.340 -0.000 0.000 0.255 1252 L C 0.128 176.979 176.870 -0.031 0.000 1.166 1252 L CA -0.223 54.597 54.840 -0.032 0.000 0.977 1252 L CB 0.313 42.350 42.059 -0.037 0.000 1.313 1252 L HN 0.030 nan 8.230 nan 0.000 0.549 1253 L N 0.000 121.206 121.223 -0.028 0.000 2.949 1253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1253 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 1253 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 1253 L HN 0.000 nan 8.230 nan 0.000 0.502