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 3i1a_1_B DATA FIRST_RESID 1002 DATA SEQUENCE LKQPIQAQQL IELLKVHYGI DIHTAQFIQG GADTNAFAYQ ADSESKSYFI DATA SEQUENCE KLKYGYHDEI NLSIIRLLHD SGIKEIIFPI HTLEAKLFQQ LKHFKIIAYP DATA SEQUENCE FIHAPNGFTQ NLTGKQWKQL GKVLRQIHET SVPISIQQQL RKEIYSPKWR DATA SEQUENCE EIVRSFYNQI EFDNSDDKLT AAFKSFFNQN SAAIHRLVDT SEKLSKKIQP DATA SEQUENCE DLDKYVLCHS DIHAGNVLVG NEESIYIIDW DEPMLAPKER DLMFIGGGVG DATA SEQUENCE NVWNKPHEIQ YFYEGYGEIN VDKTILSYYR HERIVEDIAV YGQDLLSRNQ DATA SEQUENCE NNQSRLESFK YFKEMFDPNN VVEIAFATE 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 1002 L HA 0.000 nan 4.340 nan 0.000 0.249 1002 L C 0.000 177.007 176.870 0.228 0.000 1.165 1002 L CA 0.000 54.988 54.840 0.246 0.000 0.813 1002 L CB 0.000 42.142 42.059 0.138 0.000 0.961 1003 K N 2.900 123.393 120.400 0.155 0.000 2.378 1003 K HA 0.300 4.615 4.320 -0.008 0.000 0.288 1003 K C -0.204 176.300 176.600 -0.161 0.000 1.057 1003 K CA -0.034 56.262 56.287 0.015 0.000 0.971 1003 K CB 0.777 33.279 32.500 0.003 0.000 0.975 1003 K HN 0.293 nan 8.250 nan 0.000 0.475 1004 Q N 3.657 123.253 119.800 -0.339 0.000 2.392 1004 Q HA 0.006 4.341 4.340 -0.008 0.000 0.262 1004 Q C -1.286 174.353 176.000 -0.602 0.000 1.003 1004 Q CA -1.441 53.919 55.803 -0.739 0.000 0.888 1004 Q CB 0.390 28.801 28.738 -0.546 0.000 1.260 1004 Q HN 0.422 nan 8.270 nan 0.000 0.435 1005 P HA -0.063 nan 4.420 nan 0.000 0.223 1005 P C 0.095 177.122 177.300 -0.455 0.000 1.151 1005 P CA 1.253 63.926 63.100 -0.711 0.000 0.787 1005 P CB 0.140 30.970 31.700 -1.451 0.000 0.788 1006 I N -5.623 114.701 120.570 -0.410 0.000 3.195 1006 I HA 0.509 4.675 4.170 -0.008 0.000 0.313 1006 I C -0.875 175.142 176.117 -0.167 0.000 1.237 1006 I CA -1.568 59.592 61.300 -0.234 0.000 0.963 1006 I CB 1.793 39.626 38.000 -0.278 0.000 1.278 1006 I HN -0.409 nan 8.210 nan 0.000 0.460 1007 Q N 1.816 121.556 119.800 -0.099 0.000 2.261 1007 Q HA 0.451 4.786 4.340 -0.008 0.000 0.252 1007 Q C 0.777 176.746 176.000 -0.051 0.000 0.915 1007 Q CA 0.452 56.222 55.803 -0.055 0.000 0.915 1007 Q CB 1.953 30.674 28.738 -0.029 0.000 1.204 1007 Q HN 0.935 nan 8.270 nan 0.000 0.421 1008 A N 4.435 127.278 122.820 0.037 0.000 1.927 1008 A HA -0.255 4.061 4.320 -0.008 0.000 0.220 1008 A C 1.538 179.110 177.584 -0.020 0.000 1.185 1008 A CA 1.721 53.797 52.037 0.064 0.000 0.639 1008 A CB -0.246 18.909 19.000 0.258 0.000 0.820 1008 A HN 0.802 nan 8.150 nan 0.000 0.451 1009 Q N -0.370 119.434 119.800 0.006 0.000 2.291 1009 Q HA -0.180 4.155 4.340 -0.008 0.000 0.206 1009 Q C 1.896 177.883 176.000 -0.021 0.000 0.976 1009 Q CA 1.367 57.171 55.803 0.003 0.000 0.875 1009 Q CB -0.439 28.310 28.738 0.018 0.000 0.927 1009 Q HN 0.837 nan 8.270 nan 0.000 0.450 1010 Q N -0.041 119.733 119.800 -0.043 0.000 2.364 1010 Q HA -0.008 4.327 4.340 -0.008 0.000 0.207 1010 Q C 1.961 177.931 176.000 -0.049 0.000 0.970 1010 Q CA 0.292 56.074 55.803 -0.034 0.000 0.888 1010 Q CB 0.004 28.726 28.738 -0.027 0.000 0.951 1010 Q HN 0.354 nan 8.270 nan 0.000 0.469 1011 L N 0.408 121.568 121.223 -0.105 0.000 2.191 1011 L HA -0.185 4.150 4.340 -0.008 0.000 0.212 1011 L C 2.036 178.872 176.870 -0.057 0.000 1.103 1011 L CA 0.819 55.589 54.840 -0.116 0.000 0.769 1011 L CB -0.183 41.762 42.059 -0.190 0.000 0.908 1011 L HN 0.334 nan 8.230 nan 0.000 0.438 1012 I N -0.242 120.306 120.570 -0.036 0.000 2.142 1012 I HA -0.350 3.815 4.170 -0.008 0.000 0.240 1012 I C 2.541 178.648 176.117 -0.017 0.000 1.078 1012 I CA 1.671 62.958 61.300 -0.022 0.000 1.343 1012 I CB -0.331 37.668 38.000 -0.002 0.000 1.046 1012 I HN 0.329 nan 8.210 nan 0.000 0.405 1013 E N 1.449 121.642 120.200 -0.011 0.000 2.072 1013 E HA -0.208 4.137 4.350 -0.008 0.000 0.191 1013 E C 2.394 178.988 176.600 -0.009 0.000 0.985 1013 E CA 1.071 57.462 56.400 -0.015 0.000 0.801 1013 E CB -0.036 29.657 29.700 -0.012 0.000 0.750 1013 E HN 0.422 nan 8.360 nan 0.000 0.452 1014 L N 0.620 121.865 121.223 0.037 0.000 2.042 1014 L HA -0.215 4.120 4.340 -0.008 0.000 0.210 1014 L C 2.606 179.581 176.870 0.175 0.000 1.076 1014 L CA 1.018 55.945 54.840 0.145 0.000 0.749 1014 L CB -0.344 41.822 42.059 0.178 0.000 0.893 1014 L HN 0.272 nan 8.230 nan 0.000 0.432 1015 L N -0.560 120.708 121.223 0.075 0.000 2.109 1015 L HA -0.181 4.154 4.340 -0.008 0.000 0.207 1015 L C 2.640 179.553 176.870 0.073 0.000 1.086 1015 L CA 0.778 55.658 54.840 0.067 0.000 0.760 1015 L CB -0.423 41.558 42.059 -0.130 0.000 0.910 1015 L HN 0.196 nan 8.230 nan 0.000 0.437 1016 K N 0.631 121.036 120.400 0.008 0.000 2.001 1016 K HA -0.116 4.199 4.320 -0.008 0.000 0.208 1016 K C 1.858 178.434 176.600 -0.041 0.000 1.048 1016 K CA 1.669 57.949 56.287 -0.012 0.000 0.932 1016 K CB -0.590 31.895 32.500 -0.026 0.000 0.715 1016 K HN 0.008 nan 8.250 nan 0.000 0.437 1017 V N 1.066 120.913 119.914 -0.113 0.000 2.295 1017 V HA -0.232 3.883 4.120 -0.008 0.000 0.246 1017 V C 2.239 178.142 176.094 -0.319 0.000 1.049 1017 V CA 2.090 64.232 62.300 -0.264 0.000 1.024 1017 V CB -0.667 30.892 31.823 -0.440 0.000 0.648 1017 V HN 0.442 nan 8.190 nan 0.000 0.447 1018 H N -2.750 116.304 119.070 -0.026 0.000 2.547 1018 H HA 0.113 4.664 4.556 -0.008 0.000 0.272 1018 H C 1.479 176.613 175.328 -0.324 0.000 0.971 1018 H CA 1.045 56.997 56.048 -0.161 0.000 1.245 1018 H CB 0.404 30.063 29.762 -0.171 0.000 1.440 1018 H HN 0.516 nan 8.280 nan 0.000 0.540 1019 Y N -0.639 119.670 120.300 0.015 0.000 2.432 1019 Y HA 0.289 4.834 4.550 -0.008 0.000 0.252 1019 Y C 1.737 177.613 175.900 -0.040 0.000 1.097 1019 Y CA 0.319 58.404 58.100 -0.026 0.000 1.250 1019 Y CB 1.043 39.459 38.460 -0.072 0.000 1.245 1019 Y HN 0.224 nan 8.280 nan 0.000 0.522 1020 G N 1.467 110.314 108.800 0.079 0.000 2.160 1020 G HA2 -0.302 3.654 3.960 -0.008 0.000 0.251 1020 G HA3 -0.302 3.654 3.960 -0.008 0.000 0.251 1020 G C -0.068 174.854 174.900 0.036 0.000 1.008 1020 G CA 0.250 45.372 45.100 0.037 0.000 0.724 1020 G HN 0.311 nan 8.290 nan 0.000 0.514 1021 I N 1.035 121.618 120.570 0.022 0.000 2.339 1021 I HA 0.293 4.458 4.170 -0.008 0.000 0.290 1021 I C -0.595 175.494 176.117 -0.047 0.000 0.994 1021 I CA -0.738 60.536 61.300 -0.044 0.000 1.191 1021 I CB 1.283 39.146 38.000 -0.228 0.000 1.343 1021 I HN -0.075 nan 8.210 nan 0.000 0.458 1022 D N 8.076 128.472 120.400 -0.007 0.000 2.274 1022 D HA 0.474 5.109 4.640 -0.008 0.000 0.239 1022 D C -0.315 175.986 176.300 0.002 0.000 1.104 1022 D CA -0.015 53.988 54.000 0.005 0.000 0.840 1022 D CB 1.751 42.570 40.800 0.031 0.000 1.100 1022 D HN 0.396 nan 8.370 nan 0.000 0.477 1023 I N -0.518 120.037 120.570 -0.026 0.000 2.846 1023 I HA 0.449 4.614 4.170 -0.008 0.000 0.307 1023 I C 0.436 176.528 176.117 -0.041 0.000 1.053 1023 I CA -0.886 60.365 61.300 -0.082 0.000 1.050 1023 I CB 2.058 40.005 38.000 -0.088 0.000 1.239 1023 I HN 0.215 nan 8.210 nan 0.000 0.439 1024 H N 0.292 119.394 119.070 0.053 0.000 2.740 1024 H HA 0.440 4.992 4.556 -0.008 0.000 0.265 1024 H C -0.313 175.038 175.328 0.039 0.000 0.978 1024 H CA -0.262 55.810 56.048 0.039 0.000 1.198 1024 H CB 0.202 29.985 29.762 0.035 0.000 1.467 1024 H HN 0.573 nan 8.280 nan 0.000 0.511 1025 T N 0.625 115.224 114.554 0.075 0.000 2.971 1025 T HA 0.773 5.118 4.350 -0.008 0.000 0.304 1025 T C -1.066 173.670 174.700 0.061 0.000 1.038 1025 T CA -0.260 61.929 62.100 0.149 0.000 1.007 1025 T CB 1.819 70.850 68.868 0.272 0.000 1.055 1025 T HN 0.542 nan 8.240 nan 0.000 0.451 1026 A N 3.179 126.050 122.820 0.084 0.000 2.374 1026 A HA 0.815 5.130 4.320 -0.008 0.000 0.305 1026 A C -1.003 176.675 177.584 0.157 0.000 1.053 1026 A CA -0.759 51.339 52.037 0.101 0.000 0.726 1026 A CB 1.414 20.448 19.000 0.056 0.000 1.229 1026 A HN 0.721 nan 8.150 nan 0.000 0.431 1027 Q N 0.776 120.703 119.800 0.212 0.000 2.331 1027 Q HA 0.444 4.779 4.340 -0.008 0.000 0.272 1027 Q C -1.451 174.714 176.000 0.276 0.000 1.062 1027 Q CA -0.632 55.304 55.803 0.222 0.000 0.806 1027 Q CB 2.926 31.738 28.738 0.123 0.000 1.312 1027 Q HN 0.717 nan 8.270 nan 0.000 0.431 1028 F N 4.218 124.207 119.950 0.066 0.000 2.412 1028 F HA 0.450 4.973 4.527 -0.008 0.000 0.348 1028 F C -0.412 175.273 175.800 -0.192 0.000 1.102 1028 F CA -0.843 56.986 58.000 -0.285 0.000 1.196 1028 F CB 0.562 39.429 39.000 -0.221 0.000 1.144 1028 F HN 0.423 nan 8.300 nan 0.000 0.541 1029 I N 4.357 124.283 120.570 -1.072 0.000 2.382 1029 I HA 0.412 4.578 4.170 -0.008 0.000 0.285 1029 I C -0.826 174.620 176.117 -1.118 0.000 1.007 1029 I CA -0.881 59.969 61.300 -0.750 0.000 1.142 1029 I CB 1.456 39.257 38.000 -0.332 0.000 1.289 1029 I HN 0.635 nan 8.210 nan 0.000 0.453 1030 Q N 4.755 124.090 119.800 -0.774 0.000 2.304 1030 Q HA 0.435 4.771 4.340 -0.008 0.000 0.260 1030 Q C 1.109 176.955 176.000 -0.256 0.000 0.965 1030 Q CA 1.099 56.614 55.803 -0.480 0.000 0.898 1030 Q CB 1.139 29.812 28.738 -0.108 0.000 1.196 1030 Q HN 1.119 nan 8.270 nan 0.000 0.402 1031 G N 2.499 111.186 108.800 -0.189 0.000 2.217 1031 G HA2 -0.294 3.661 3.960 -0.008 0.000 0.246 1031 G HA3 -0.294 3.661 3.960 -0.008 0.000 0.246 1031 G C 0.722 175.548 174.900 -0.122 0.000 0.990 1031 G CA 0.183 45.214 45.100 -0.115 0.000 0.627 1031 G HN 0.893 nan 8.290 nan 0.000 0.522 1032 G N 0.060 108.751 108.800 -0.182 0.000 2.527 1032 G HA2 0.473 4.428 3.960 -0.008 0.000 0.219 1032 G HA3 0.473 4.428 3.960 -0.008 0.000 0.219 1032 G C 0.707 175.573 174.900 -0.058 0.000 1.117 1032 G CA 2.372 47.414 45.100 -0.096 0.000 0.759 1032 G HN 2.100 nan 8.290 nan 0.000 0.556 1033 A N -2.881 119.868 122.820 -0.117 0.000 2.522 1033 A HA 0.632 4.947 4.320 -0.008 0.000 0.291 1033 A C -0.764 176.724 177.584 -0.161 0.000 1.039 1033 A CA 0.395 52.363 52.037 -0.115 0.000 0.643 1033 A CB -0.116 18.818 19.000 -0.110 0.000 1.310 1033 A HN 0.774 nan 8.150 nan 0.000 0.436 1034 D N -1.461 118.852 120.400 -0.146 0.000 2.727 1034 D HA 1.001 5.636 4.640 -0.008 0.000 0.264 1034 D C 1.125 177.329 176.300 -0.159 0.000 1.101 1034 D CA 1.061 54.975 54.000 -0.142 0.000 1.122 1034 D CB 0.049 nan 40.800 nan 0.000 1.390 1034 D HN 2.667 nan 8.370 nan 0.000 0.606 1035 T N -0.421 114.071 114.554 -0.103 0.000 13.815 1035 T HA -0.309 4.036 4.350 -0.008 0.000 0.419 1035 T C 0.766 175.421 174.700 -0.076 0.000 1.441 1035 T CA 2.610 64.676 62.100 -0.056 0.000 2.340 1035 T CB -1.697 nan 68.868 nan 0.000 2.774 1035 T HN 1.530 nan 8.240 nan 0.000 0.428 1036 N N 2.403 121.088 118.700 -0.025 0.000 3.091 1036 N HA 0.568 5.303 4.740 -0.008 0.000 0.255 1036 N C -0.759 174.743 175.510 -0.012 0.000 1.204 1036 N CA 0.979 54.075 53.050 0.077 0.000 0.990 1036 N CB 0.175 38.773 38.487 0.184 0.000 1.260 1036 N HN 1.396 nan 8.380 nan 0.000 0.502 1037 A N 1.710 124.346 122.820 -0.306 0.000 2.530 1037 A HA 0.572 4.887 4.320 -0.008 0.000 0.297 1037 A C -1.891 175.382 177.584 -0.519 0.000 1.059 1037 A CA -0.601 51.316 52.037 -0.201 0.000 0.782 1037 A CB 0.343 19.277 19.000 -0.110 0.000 1.301 1037 A HN 0.256 nan 8.150 nan 0.000 0.394 1038 F N 1.386 121.345 119.950 0.014 0.000 2.536 1038 F HA 0.707 5.229 4.527 -0.008 0.000 0.322 1038 F C 0.554 176.343 175.800 -0.019 0.000 1.144 1038 F CA -0.384 57.656 58.000 0.065 0.000 0.924 1038 F CB 2.340 41.404 39.000 0.107 0.000 1.181 1038 F HN 0.825 nan 8.300 nan 0.000 0.438 1039 A N 3.190 125.921 122.820 -0.149 0.000 2.312 1039 A HA 0.862 5.178 4.320 -0.008 0.000 0.326 1039 A C -1.755 175.471 177.584 -0.597 0.000 1.172 1039 A CA -0.461 51.334 52.037 -0.404 0.000 0.821 1039 A CB 0.642 19.315 19.000 -0.545 0.000 1.166 1039 A HN 0.667 nan 8.150 nan 0.000 0.493 1040 Y N -0.387 119.725 120.300 -0.313 0.000 2.576 1040 Y HA 0.549 5.094 4.550 -0.008 0.000 0.346 1040 Y C 0.133 175.975 175.900 -0.098 0.000 1.018 1040 Y CA -0.609 57.420 58.100 -0.119 0.000 1.050 1040 Y CB 2.061 40.512 38.460 -0.016 0.000 1.280 1040 Y HN 0.713 nan 8.280 nan 0.000 0.474 1041 Q N 1.781 121.696 119.800 0.191 0.000 2.325 1041 Q HA 0.811 5.146 4.340 -0.008 0.000 0.262 1041 Q C -1.552 174.555 176.000 0.179 0.000 0.968 1041 Q CA -0.832 55.116 55.803 0.241 0.000 0.877 1041 Q CB 1.296 30.135 28.738 0.168 0.000 1.253 1041 Q HN 0.824 nan 8.270 nan 0.000 0.448 1042 A N 4.616 127.556 122.820 0.200 0.000 2.331 1042 A HA 0.560 4.875 4.320 -0.008 0.000 0.320 1042 A C -1.270 176.407 177.584 0.156 0.000 1.138 1042 A CA -0.676 51.446 52.037 0.142 0.000 0.790 1042 A CB 1.087 20.151 19.000 0.107 0.000 1.206 1042 A HN 0.817 nan 8.150 nan 0.000 0.470 1043 D N 1.575 121.971 120.400 -0.006 0.000 2.498 1043 D HA 0.567 5.202 4.640 -0.008 0.000 0.247 1043 D C -0.133 175.914 176.300 -0.422 0.000 1.070 1043 D CA -0.037 53.894 54.000 -0.115 0.000 0.842 1043 D CB 2.235 42.976 40.800 -0.098 0.000 1.361 1043 D HN 0.610 nan 8.370 nan 0.000 0.484 1044 S N 0.784 116.366 115.700 -0.197 0.000 2.759 1044 S HA 0.344 4.809 4.470 -0.008 0.000 0.310 1044 S C 0.884 175.512 174.600 0.048 0.000 1.123 1044 S CA -0.550 57.549 58.200 -0.168 0.000 0.959 1044 S CB 2.005 65.252 63.200 0.078 0.000 1.172 1044 S HN 0.192 nan 8.310 nan 0.000 0.539 1045 E N 1.087 121.402 120.200 0.192 0.000 2.110 1045 E HA -0.088 4.258 4.350 -0.008 0.000 0.193 1045 E C 2.084 178.745 176.600 0.101 0.000 0.988 1045 E CA 1.938 58.452 56.400 0.190 0.000 0.804 1045 E CB -0.253 29.533 29.700 0.143 0.000 0.745 1045 E HN 0.733 nan 8.360 nan 0.000 0.458 1046 S N -1.242 114.504 115.700 0.076 0.000 2.492 1046 S HA 0.186 4.651 4.470 -0.008 0.000 0.218 1046 S C 0.665 175.266 174.600 0.001 0.000 1.016 1046 S CA -0.056 58.170 58.200 0.044 0.000 0.916 1046 S CB 0.461 63.694 63.200 0.054 0.000 0.791 1046 S HN -0.070 nan 8.310 nan 0.000 0.513 1047 K N 0.181 120.560 120.400 -0.034 0.000 2.509 1047 K HA 0.619 4.934 4.320 -0.008 0.000 0.266 1047 K C -1.510 174.918 176.600 -0.288 0.000 0.987 1047 K CA -0.562 55.608 56.287 -0.194 0.000 0.868 1047 K CB 2.161 34.449 32.500 -0.354 0.000 1.421 1047 K HN 0.049 nan 8.250 nan 0.000 0.444 1048 S N 0.897 116.380 115.700 -0.361 0.000 2.500 1048 S HA 0.634 5.099 4.470 -0.008 0.000 0.301 1048 S C -1.708 172.723 174.600 -0.281 0.000 1.092 1048 S CA -0.538 57.524 58.200 -0.230 0.000 1.030 1048 S CB 0.410 63.530 63.200 -0.133 0.000 1.031 1048 S HN 0.436 nan 8.310 nan 0.000 0.483 1049 Y N 2.339 122.755 120.300 0.194 0.000 2.485 1049 Y HA 0.576 5.122 4.550 -0.008 0.000 0.345 1049 Y C -0.654 175.498 175.900 0.419 0.000 0.998 1049 Y CA -1.024 57.230 58.100 0.256 0.000 1.059 1049 Y CB 1.386 39.899 38.460 0.090 0.000 1.234 1049 Y HN 0.681 nan 8.280 nan 0.000 0.461 1050 F N 4.724 124.897 119.950 0.371 0.000 2.375 1050 F HA 0.633 5.156 4.527 -0.008 0.000 0.361 1050 F C -1.352 174.585 175.800 0.229 0.000 1.117 1050 F CA -0.898 57.232 58.000 0.216 0.000 1.037 1050 F CB 0.414 39.314 39.000 -0.166 0.000 1.192 1050 F HN 0.219 nan 8.300 nan 0.000 0.452 1051 I N 5.858 126.332 120.570 -0.161 0.000 2.404 1051 I HA 0.357 4.523 4.170 -0.008 0.000 0.293 1051 I C -0.623 175.398 176.117 -0.160 0.000 0.992 1051 I CA -0.827 60.426 61.300 -0.079 0.000 1.149 1051 I CB 1.615 39.591 38.000 -0.040 0.000 1.315 1051 I HN 0.583 nan 8.210 nan 0.000 0.446 1052 K N 6.953 127.364 120.400 0.018 0.000 2.358 1052 K HA 0.653 4.969 4.320 -0.008 0.000 0.260 1052 K C -1.448 175.237 176.600 0.141 0.000 0.956 1052 K CA -0.512 55.822 56.287 0.079 0.000 0.834 1052 K CB 1.437 34.057 32.500 0.200 0.000 1.102 1052 K HN 0.546 nan 8.250 nan 0.000 0.431 1053 L N 4.377 125.700 121.223 0.167 0.000 2.317 1053 L HA 0.524 4.859 4.340 -0.008 0.000 0.281 1053 L C -0.464 176.493 176.870 0.145 0.000 1.024 1053 L CA -0.875 54.032 54.840 0.111 0.000 0.810 1053 L CB 1.661 43.635 42.059 -0.142 0.000 1.240 1053 L HN 0.547 nan 8.230 nan 0.000 0.427 1054 K N 2.649 123.142 120.400 0.154 0.000 2.443 1054 K HA 0.455 4.770 4.320 -0.008 0.000 0.252 1054 K C -1.391 175.334 176.600 0.210 0.000 0.933 1054 K CA -0.899 55.486 56.287 0.163 0.000 0.792 1054 K CB 2.341 34.925 32.500 0.140 0.000 1.185 1054 K HN 0.178 nan 8.250 nan 0.000 0.425 1055 Y N 0.972 121.440 120.300 0.280 0.000 2.457 1055 Y HA 0.309 4.854 4.550 -0.008 0.000 0.341 1055 Y C 1.340 177.339 175.900 0.164 0.000 1.240 1055 Y CA 1.397 59.654 58.100 0.262 0.000 1.437 1055 Y CB 0.773 39.356 38.460 0.205 0.000 1.328 1055 Y HN 0.894 nan 8.280 nan 0.000 0.588 1056 G N 1.247 110.261 108.800 0.357 0.000 2.592 1056 G HA2 -0.178 3.777 3.960 -0.008 0.000 0.684 1056 G HA3 -0.178 3.777 3.960 -0.008 0.000 0.684 1056 G C -0.925 174.037 174.900 0.103 0.000 1.291 1056 G CA -0.327 44.794 45.100 0.034 0.000 0.891 1056 G HN 0.870 nan 8.290 nan 0.000 0.544 1057 Y N -2.009 118.390 120.300 0.164 0.000 2.717 1057 Y HA 0.494 5.039 4.550 -0.008 0.000 0.250 1057 Y C 0.803 176.779 175.900 0.127 0.000 1.149 1057 Y CA -0.412 57.765 58.100 0.128 0.000 1.211 1057 Y CB -0.135 38.375 38.460 0.083 0.000 1.289 1057 Y HN 0.833 nan 8.280 nan 0.000 0.552 1058 H N 2.711 121.741 119.070 -0.066 0.000 2.629 1058 H HA 0.136 4.687 4.556 -0.008 0.000 0.357 1058 H C -0.540 174.777 175.328 -0.018 0.000 1.121 1058 H CA -0.007 56.025 56.048 -0.027 0.000 1.406 1058 H CB 0.941 30.658 29.762 -0.076 0.000 1.456 1058 H HN 0.255 nan 8.280 nan 0.000 0.579 1059 D N 3.119 123.444 120.400 -0.126 0.000 2.443 1059 D HA -0.019 4.617 4.640 -0.008 0.000 0.239 1059 D C 0.123 176.514 176.300 0.152 0.000 1.136 1059 D CA 0.394 54.386 54.000 -0.012 0.000 0.879 1059 D CB 0.680 41.431 40.800 -0.083 0.000 1.195 1059 D HN 0.451 nan 8.370 nan 0.000 0.443 1060 E N 1.825 122.010 120.200 -0.025 0.000 2.130 1060 E HA 0.056 4.401 4.350 -0.008 0.000 0.284 1060 E C 1.059 177.668 176.600 0.015 0.000 1.018 1060 E CA -0.553 55.835 56.400 -0.019 0.000 0.817 1060 E CB 1.803 31.423 29.700 -0.133 0.000 1.078 1060 E HN 0.345 nan 8.360 nan 0.000 0.396 1061 I N 4.414 125.019 120.570 0.057 0.000 2.264 1061 I HA -0.305 3.860 4.170 -0.008 0.000 0.248 1061 I C 1.864 178.021 176.117 0.066 0.000 1.111 1061 I CA 1.483 62.824 61.300 0.067 0.000 1.382 1061 I CB -0.287 37.758 38.000 0.075 0.000 1.060 1061 I HN 0.606 nan 8.210 nan 0.000 0.418 1062 N N 0.495 119.236 118.700 0.067 0.000 2.021 1062 N HA -0.263 4.473 4.740 -0.008 0.000 0.198 1062 N C 1.975 177.525 175.510 0.067 0.000 1.041 1062 N CA 2.174 55.286 53.050 0.104 0.000 0.862 1062 N CB -0.319 38.224 38.487 0.094 0.000 1.048 1062 N HN 0.440 nan 8.380 nan 0.000 0.427 1063 L N 0.313 121.545 121.223 0.014 0.000 2.131 1063 L HA -0.113 4.222 4.340 -0.008 0.000 0.210 1063 L C 2.625 179.514 176.870 0.032 0.000 1.092 1063 L CA 0.767 55.606 54.840 -0.002 0.000 0.759 1063 L CB -0.398 41.615 42.059 -0.077 0.000 0.903 1063 L HN 0.252 nan 8.230 nan 0.000 0.435 1064 S N 0.002 115.723 115.700 0.035 0.000 2.355 1064 S HA -0.080 4.385 4.470 -0.008 0.000 0.222 1064 S C 1.963 176.584 174.600 0.036 0.000 1.031 1064 S CA 0.918 59.148 58.200 0.049 0.000 0.993 1064 S CB -0.051 63.179 63.200 0.050 0.000 0.859 1064 S HN 0.220 nan 8.310 nan 0.000 0.453 1065 I N 2.568 123.146 120.570 0.014 0.000 2.252 1065 I HA -0.131 4.034 4.170 -0.008 0.000 0.245 1065 I C 2.376 178.400 176.117 -0.154 0.000 1.102 1065 I CA 1.129 62.393 61.300 -0.060 0.000 1.385 1065 I CB -1.407 36.570 38.000 -0.039 0.000 1.064 1065 I HN 0.388 nan 8.210 nan 0.000 0.414 1066 I N -0.597 119.904 120.570 -0.115 0.000 2.286 1066 I HA -0.240 3.926 4.170 -0.008 0.000 0.248 1066 I C 2.783 178.980 176.117 0.135 0.000 1.115 1066 I CA 1.399 62.648 61.300 -0.085 0.000 1.392 1066 I CB -0.603 37.424 38.000 0.044 0.000 1.065 1066 I HN 0.094 nan 8.210 nan 0.000 0.418 1067 R N 1.105 121.716 120.500 0.185 0.000 2.075 1067 R HA -0.159 4.176 4.340 -0.008 0.000 0.232 1067 R C 2.395 178.788 176.300 0.155 0.000 1.126 1067 R CA 1.677 57.948 56.100 0.285 0.000 0.963 1067 R CB -0.354 30.085 30.300 0.231 0.000 0.858 1067 R HN 0.420 nan 8.270 nan 0.000 0.435 1068 L N 1.274 122.537 121.223 0.066 0.000 1.989 1068 L HA -0.169 4.166 4.340 -0.008 0.000 0.211 1068 L C 2.062 178.922 176.870 -0.017 0.000 1.071 1068 L CA 1.751 56.605 54.840 0.023 0.000 0.749 1068 L CB -0.495 41.564 42.059 0.001 0.000 0.890 1068 L HN 0.263 nan 8.230 nan 0.000 0.431 1069 L N -1.196 119.984 121.223 -0.073 0.000 2.017 1069 L HA -0.247 4.088 4.340 -0.008 0.000 0.208 1069 L C 2.751 179.571 176.870 -0.083 0.000 1.073 1069 L CA 1.645 56.417 54.840 -0.113 0.000 0.745 1069 L CB -1.184 40.732 42.059 -0.238 0.000 0.894 1069 L HN 0.513 nan 8.230 nan 0.000 0.432 1070 H N 0.658 119.630 119.070 -0.163 0.000 2.321 1070 H HA -0.193 4.359 4.556 -0.006 0.000 0.300 1070 H C 1.562 176.744 175.328 -0.243 0.000 1.087 1070 H CA 2.027 57.904 56.048 -0.285 0.000 1.319 1070 H CB 0.044 29.422 29.762 -0.639 0.000 1.379 1070 H HN 0.303 nan 8.280 nan 0.000 0.501 1071 D N 0.123 120.488 120.400 -0.059 0.000 2.221 1071 D HA -0.133 4.502 4.640 -0.008 0.000 0.204 1071 D C 2.311 178.527 176.300 -0.139 0.000 0.982 1071 D CA 1.466 55.421 54.000 -0.075 0.000 0.857 1071 D CB -0.320 40.512 40.800 0.053 0.000 0.934 1071 D HN 0.514 nan 8.370 nan 0.000 0.475 1072 S N -1.208 114.419 115.700 -0.122 0.000 2.562 1072 S HA 0.219 4.684 4.470 -0.008 0.000 0.221 1072 S C 1.672 176.190 174.600 -0.137 0.000 0.975 1072 S CA 0.755 58.893 58.200 -0.103 0.000 0.918 1072 S CB 0.394 63.552 63.200 -0.070 0.000 0.772 1072 S HN 0.303 nan 8.310 nan 0.000 0.531 1073 G N 0.788 109.458 108.800 -0.216 0.000 2.168 1073 G HA2 -0.167 3.789 3.960 -0.008 0.000 0.197 1073 G HA3 -0.167 3.789 3.960 -0.008 0.000 0.197 1073 G C -0.071 174.724 174.900 -0.176 0.000 0.997 1073 G CA -0.171 44.802 45.100 -0.211 0.000 0.658 1073 G HN 0.553 nan 8.290 nan 0.000 0.513 1074 I N 1.929 122.402 120.570 -0.161 0.000 2.347 1074 I HA 0.170 4.335 4.170 -0.008 0.000 0.294 1074 I C 1.696 177.763 176.117 -0.083 0.000 1.090 1074 I CA 0.234 61.472 61.300 -0.103 0.000 1.314 1074 I CB 0.987 38.940 38.000 -0.078 0.000 1.423 1074 I HN 0.351 nan 8.210 nan 0.000 0.503 1075 K N 3.836 124.202 120.400 -0.057 0.000 2.418 1075 K HA 0.005 4.321 4.320 -0.008 0.000 0.195 1075 K C 0.665 177.314 176.600 0.081 0.000 1.035 1075 K CA 0.624 56.913 56.287 0.003 0.000 1.003 1075 K CB 0.129 32.622 32.500 -0.012 0.000 0.793 1075 K HN 0.397 nan 8.250 nan 0.000 0.494 1076 E N 1.083 121.308 120.200 0.041 0.000 2.438 1076 E HA 0.097 4.442 4.350 -0.008 0.000 0.192 1076 E C -0.440 176.316 176.600 0.260 0.000 1.110 1076 E CA 0.219 56.663 56.400 0.074 0.000 0.893 1076 E CB 0.121 29.814 29.700 -0.012 0.000 0.990 1076 E HN 0.266 nan 8.360 nan 0.000 0.490 1077 I N 1.461 122.181 120.570 0.251 0.000 2.362 1077 I HA 0.242 4.407 4.170 -0.008 0.000 0.289 1077 I C 0.150 176.446 176.117 0.299 0.000 0.994 1077 I CA -1.095 60.359 61.300 0.257 0.000 1.158 1077 I CB 1.092 39.158 38.000 0.110 0.000 1.315 1077 I HN -0.046 nan 8.210 nan 0.000 0.451 1078 I N 6.183 126.896 120.570 0.238 0.000 2.505 1078 I HA -0.004 4.161 4.170 -0.008 0.000 0.287 1078 I C -0.085 176.244 176.117 0.353 0.000 1.104 1078 I CA 0.183 61.574 61.300 0.150 0.000 1.387 1078 I CB 0.025 37.962 38.000 -0.105 0.000 1.404 1078 I HN 0.301 nan 8.210 nan 0.000 0.528 1079 F N 9.381 129.418 119.950 0.145 0.000 2.385 1079 F HA 0.487 5.011 4.527 -0.005 0.000 0.336 1079 F C -2.029 173.781 175.800 0.016 0.000 1.100 1079 F CA -2.792 55.242 58.000 0.057 0.000 1.116 1079 F CB 0.831 39.793 39.000 -0.064 0.000 1.166 1079 F HN 0.259 nan 8.300 nan 0.000 0.511 1080 P HA 0.186 nan 4.420 nan 0.000 0.272 1080 P C -0.517 176.464 177.300 -0.533 0.000 1.230 1080 P CA 0.002 62.644 63.100 -0.763 0.000 0.788 1080 P CB 0.550 31.745 31.700 -0.842 0.000 0.949 1081 I N 2.067 122.456 120.570 -0.303 0.000 2.474 1081 I HA 0.084 4.249 4.170 -0.008 0.000 0.287 1081 I C 0.894 176.991 176.117 -0.033 0.000 1.048 1081 I CA -0.229 61.034 61.300 -0.062 0.000 1.383 1081 I CB 0.165 38.188 38.000 0.038 0.000 1.412 1081 I HN 0.406 nan 8.210 nan 0.000 0.531 1082 H N 2.867 121.969 119.070 0.054 0.000 2.629 1082 H HA 0.162 4.713 4.556 -0.008 0.000 0.357 1082 H C 0.619 175.954 175.328 0.012 0.000 1.121 1082 H CA -0.090 55.963 56.048 0.009 0.000 1.406 1082 H CB 0.736 30.495 29.762 -0.006 0.000 1.456 1082 H HN 0.629 nan 8.280 nan 0.000 0.579 1083 T N -0.523 113.964 114.554 -0.111 0.000 2.732 1083 T HA 0.086 4.431 4.350 -0.008 0.000 0.287 1083 T C 1.597 176.172 174.700 -0.209 0.000 0.993 1083 T CA -0.760 61.032 62.100 -0.513 0.000 0.966 1083 T CB 0.510 68.993 68.868 -0.641 0.000 1.047 1083 T HN 0.504 nan 8.240 nan 0.000 0.527 1084 L N -0.045 121.042 121.223 -0.226 0.000 2.275 1084 L HA -0.007 4.328 4.340 -0.008 0.000 0.215 1084 L C 2.575 179.384 176.870 -0.102 0.000 1.119 1084 L CA 1.367 56.140 54.840 -0.111 0.000 0.790 1084 L CB -0.495 41.507 42.059 -0.096 0.000 0.919 1084 L HN 0.783 nan 8.230 nan 0.000 0.443 1085 E N -0.099 120.020 120.200 -0.135 0.000 2.476 1085 E HA 0.153 4.498 4.350 -0.008 0.000 0.191 1085 E C 0.945 177.486 176.600 -0.098 0.000 1.064 1085 E CA 0.432 56.763 56.400 -0.114 0.000 0.866 1085 E CB 0.216 29.835 29.700 -0.136 0.000 0.952 1085 E HN 0.387 nan 8.360 nan 0.000 0.492 1086 A N 1.251 124.022 122.820 -0.081 0.000 2.925 1086 A HA -0.257 4.058 4.320 -0.008 0.000 0.265 1086 A C -0.042 177.568 177.584 0.043 0.000 1.419 1086 A CA 1.141 53.147 52.037 -0.053 0.000 0.807 1086 A CB -1.879 17.059 19.000 -0.102 0.000 1.043 1086 A HN 0.204 nan 8.150 nan 0.000 0.600 1087 K N -1.173 119.228 120.400 0.003 0.000 2.238 1087 K HA 0.718 5.033 4.320 -0.008 0.000 0.239 1087 K C 1.093 177.662 176.600 -0.052 0.000 0.987 1087 K CA -0.727 55.537 56.287 -0.038 0.000 0.857 1087 K CB 0.913 33.250 32.500 -0.272 0.000 1.154 1087 K HN 0.182 nan 8.250 nan 0.000 0.439 1088 L N 1.293 122.459 121.223 -0.095 0.000 2.552 1088 L HA 0.096 4.432 4.340 -0.008 0.000 0.227 1088 L C 0.021 176.886 176.870 -0.009 0.000 1.146 1088 L CA 0.573 55.283 54.840 -0.216 0.000 0.858 1088 L CB -0.253 41.677 42.059 -0.216 0.000 0.969 1088 L HN 0.557 nan 8.230 nan 0.000 0.451 1089 F N -2.764 117.105 119.950 -0.136 0.000 2.741 1089 F HA 0.555 5.077 4.527 -0.008 0.000 0.311 1089 F C -0.904 174.833 175.800 -0.104 0.000 1.149 1089 F CA -1.406 56.550 58.000 -0.074 0.000 0.930 1089 F CB 1.207 40.174 39.000 -0.054 0.000 1.312 1089 F HN -0.400 nan 8.300 nan 0.000 0.450 1090 Q N 2.189 121.926 119.800 -0.106 0.000 2.333 1090 Q HA 0.417 4.753 4.340 -0.008 0.000 0.265 1090 Q C -1.354 174.577 176.000 -0.115 0.000 0.989 1090 Q CA -0.562 55.054 55.803 -0.311 0.000 0.842 1090 Q CB 1.885 30.399 28.738 -0.374 0.000 1.262 1090 Q HN 0.664 nan 8.270 nan 0.000 0.451 1091 Q N 3.418 123.100 119.800 -0.196 0.000 2.322 1091 Q HA 0.483 4.818 4.340 -0.008 0.000 0.256 1091 Q C -1.521 174.366 176.000 -0.188 0.000 0.960 1091 Q CA -0.191 55.602 55.803 -0.018 0.000 0.934 1091 Q CB 0.603 29.388 28.738 0.079 0.000 1.200 1091 Q HN 0.697 nan 8.270 nan 0.000 0.435 1092 L N 3.064 124.122 121.223 -0.275 0.000 2.397 1092 L HA 0.478 4.813 4.340 -0.008 0.000 0.266 1092 L C 1.186 177.862 176.870 -0.323 0.000 1.040 1092 L CA -0.494 54.103 54.840 -0.404 0.000 0.800 1092 L CB 0.452 42.073 42.059 -0.729 0.000 1.324 1092 L HN 0.644 nan 8.230 nan 0.000 0.469 1093 K N -0.382 119.799 120.400 -0.364 0.000 2.044 1093 K HA -0.174 4.141 4.320 -0.008 0.000 0.210 1093 K C 1.430 177.820 176.600 -0.351 0.000 1.049 1093 K CA 2.180 58.216 56.287 -0.418 0.000 0.927 1093 K CB -0.153 32.005 32.500 -0.570 0.000 0.713 1093 K HN 0.674 nan 8.250 nan 0.000 0.443 1094 H N -2.482 116.586 119.070 -0.004 0.000 2.827 1094 H HA 0.246 4.797 4.556 -0.008 0.000 0.269 1094 H C -0.632 174.971 175.328 0.458 0.000 1.031 1094 H CA -0.025 56.182 56.048 0.265 0.000 1.202 1094 H CB 0.451 30.424 29.762 0.352 0.000 1.511 1094 H HN 0.177 nan 8.280 nan 0.000 0.517 1095 F N -1.964 118.170 119.950 0.306 0.000 2.817 1095 F HA 0.579 5.101 4.527 -0.008 0.000 0.317 1095 F C -1.801 174.085 175.800 0.143 0.000 1.168 1095 F CA -1.571 56.554 58.000 0.207 0.000 0.911 1095 F CB 1.441 40.466 39.000 0.041 0.000 1.337 1095 F HN -0.405 nan 8.300 nan 0.000 0.464 1096 K N 1.143 121.795 120.400 0.421 0.000 2.281 1096 K HA 0.782 5.098 4.320 -0.008 0.000 0.242 1096 K C -1.462 175.372 176.600 0.390 0.000 0.971 1096 K CA -0.884 55.599 56.287 0.326 0.000 0.834 1096 K CB 2.631 35.280 32.500 0.248 0.000 1.181 1096 K HN 0.634 nan 8.250 nan 0.000 0.435 1097 I N 3.187 123.949 120.570 0.320 0.000 2.436 1097 I HA 0.360 4.525 4.170 -0.008 0.000 0.289 1097 I C -0.823 175.446 176.117 0.253 0.000 1.010 1097 I CA -0.889 60.575 61.300 0.273 0.000 1.098 1097 I CB 1.476 39.641 38.000 0.275 0.000 1.266 1097 I HN 0.291 nan 8.210 nan 0.000 0.434 1098 I N 5.300 125.961 120.570 0.152 0.000 2.439 1098 I HA 0.533 4.698 4.170 -0.008 0.000 0.285 1098 I C 0.107 176.164 176.117 -0.101 0.000 1.021 1098 I CA -0.598 60.724 61.300 0.036 0.000 1.091 1098 I CB 1.502 39.529 38.000 0.044 0.000 1.242 1098 I HN 0.549 nan 8.210 nan 0.000 0.439 1099 A N 6.775 129.431 122.820 -0.273 0.000 2.305 1099 A HA 0.832 5.147 4.320 -0.008 0.000 0.322 1099 A C -1.489 175.873 177.584 -0.370 0.000 1.187 1099 A CA -0.242 51.598 52.037 -0.328 0.000 0.825 1099 A CB 0.840 19.406 19.000 -0.723 0.000 1.164 1099 A HN 0.584 nan 8.150 nan 0.000 0.498 1100 Y N 1.396 121.756 120.300 0.099 0.000 2.576 1100 Y HA 0.550 5.094 4.550 -0.009 0.000 0.346 1100 Y C -2.237 173.789 175.900 0.210 0.000 1.018 1100 Y CA -2.345 55.833 58.100 0.130 0.000 1.050 1100 Y CB 2.269 40.796 38.460 0.112 0.000 1.280 1100 Y HN 0.489 nan 8.280 nan 0.000 0.474 1101 P HA 0.068 nan 4.420 nan 0.000 0.275 1101 P C -0.860 176.530 177.300 0.150 0.000 1.227 1101 P CA -0.013 63.191 63.100 0.172 0.000 0.781 1101 P CB 0.796 32.560 31.700 0.106 0.000 0.906 1102 F N 3.765 123.700 119.950 -0.025 0.000 2.434 1102 F HA 0.265 4.787 4.527 -0.008 0.000 0.358 1102 F C 0.493 176.167 175.800 -0.210 0.000 1.136 1102 F CA -0.386 57.562 58.000 -0.086 0.000 1.157 1102 F CB -0.107 38.835 39.000 -0.096 0.000 1.167 1102 F HN 0.135 nan 8.300 nan 0.000 0.539 1103 I N 6.327 126.749 120.570 -0.247 0.000 2.371 1103 I HA 0.032 4.198 4.170 -0.008 0.000 0.290 1103 I C -0.235 175.792 176.117 -0.150 0.000 1.028 1103 I CA -0.436 60.768 61.300 -0.159 0.000 1.345 1103 I CB 0.749 38.558 38.000 -0.318 0.000 1.407 1103 I HN 0.525 nan 8.210 nan 0.000 0.501 1104 H N 5.207 124.325 119.070 0.079 0.000 2.540 1104 H HA 0.519 5.071 4.556 -0.008 0.000 0.264 1104 H C -0.020 175.334 175.328 0.044 0.000 1.427 1104 H CA -0.247 55.862 56.048 0.102 0.000 1.103 1104 H CB 0.187 30.017 29.762 0.114 0.000 1.572 1104 H HN 0.611 nan 8.280 nan 0.000 0.511 1105 A N 1.918 124.785 122.820 0.079 0.000 2.342 1105 A HA 0.542 4.857 4.320 -0.008 0.000 0.323 1105 A C -2.530 175.069 177.584 0.025 0.000 1.125 1105 A CA -1.858 50.226 52.037 0.078 0.000 0.785 1105 A CB 1.439 20.509 19.000 0.116 0.000 1.221 1105 A HN 0.148 nan 8.150 nan 0.000 0.463 1106 P HA 0.186 nan 4.420 nan 0.000 0.276 1106 P C -0.701 176.582 177.300 -0.029 0.000 1.244 1106 P CA -0.310 62.793 63.100 0.005 0.000 0.801 1106 P CB 0.801 32.516 31.700 0.025 0.000 1.006 1107 N N -0.498 118.170 118.700 -0.054 0.000 2.364 1107 N HA 0.146 4.881 4.740 -0.008 0.000 0.264 1107 N C 1.481 176.913 175.510 -0.130 0.000 1.263 1107 N CA -0.242 52.733 53.050 -0.125 0.000 0.959 1107 N CB -1.007 37.374 38.487 -0.175 0.000 1.204 1107 N HN 0.432 nan 8.380 nan 0.000 0.550 1108 G N -1.606 107.035 108.800 -0.265 0.000 2.679 1108 G HA2 -0.088 3.868 3.960 -0.008 0.000 0.212 1108 G HA3 -0.088 3.868 3.960 -0.008 0.000 0.212 1108 G C 0.641 175.450 174.900 -0.153 0.000 1.137 1108 G CA -0.009 44.966 45.100 -0.209 0.000 0.787 1108 G HN 0.553 nan 8.290 nan 0.000 0.534 1109 F N 0.238 120.136 119.950 -0.088 0.000 2.416 1109 F HA 0.054 4.577 4.527 -0.007 0.000 0.296 1109 F C 2.799 178.587 175.800 -0.020 0.000 1.099 1109 F CA 0.797 58.755 58.000 -0.070 0.000 1.427 1109 F CB 0.351 39.296 39.000 -0.091 0.000 1.079 1109 F HN 0.041 nan 8.300 nan 0.000 0.536 1110 T N -1.612 113.031 114.554 0.148 0.000 2.983 1110 T HA -0.064 4.281 4.350 -0.008 0.000 0.250 1110 T C 0.610 175.357 174.700 0.078 0.000 1.037 1110 T CA 0.507 62.665 62.100 0.097 0.000 1.142 1110 T CB 0.038 68.946 68.868 0.066 0.000 0.876 1110 T HN 0.060 nan 8.240 nan 0.000 0.455 1111 Q N 1.486 121.323 119.800 0.061 0.000 2.321 1111 Q HA 0.276 4.611 4.340 -0.008 0.000 0.270 1111 Q C -1.320 174.721 176.000 0.069 0.000 1.032 1111 Q CA -0.760 55.078 55.803 0.059 0.000 0.784 1111 Q CB 0.998 29.757 28.738 0.035 0.000 1.264 1111 Q HN 0.151 nan 8.270 nan 0.000 0.448 1112 N N 2.959 121.724 118.700 0.108 0.000 2.492 1112 N HA 0.097 4.832 4.740 -0.008 0.000 0.260 1112 N C -0.537 175.014 175.510 0.068 0.000 1.215 1112 N CA 0.091 53.234 53.050 0.155 0.000 0.923 1112 N CB 0.537 39.153 38.487 0.215 0.000 1.092 1112 N HN 0.460 nan 8.380 nan 0.000 0.448 1113 L N 1.086 122.280 121.223 -0.047 0.000 2.417 1113 L HA 0.123 4.459 4.340 -0.008 0.000 0.268 1113 L C 1.583 178.446 176.870 -0.012 0.000 1.158 1113 L CA 0.033 54.717 54.840 -0.260 0.000 0.819 1113 L CB 0.283 41.763 42.059 -0.964 0.000 1.112 1113 L HN 0.628 nan 8.230 nan 0.000 0.458 1114 T N -0.930 113.632 114.554 0.013 0.000 2.770 1114 T HA 0.320 4.665 4.350 -0.008 0.000 0.281 1114 T C 1.337 176.198 174.700 0.268 0.000 0.981 1114 T CA -0.216 61.970 62.100 0.142 0.000 0.955 1114 T CB 0.732 69.637 68.868 0.061 0.000 1.060 1114 T HN 0.647 nan 8.240 nan 0.000 0.531 1115 G N 0.058 109.013 108.800 0.258 0.000 2.418 1115 G HA2 -0.084 3.872 3.960 -0.008 0.000 0.217 1115 G HA3 -0.084 3.872 3.960 -0.008 0.000 0.217 1115 G C 1.822 176.772 174.900 0.083 0.000 1.158 1115 G CA 1.258 46.485 45.100 0.212 0.000 0.771 1115 G HN 1.058 nan 8.290 nan 0.000 0.545 1116 K N 0.389 120.794 120.400 0.010 0.000 2.026 1116 K HA -0.093 4.223 4.320 -0.008 0.000 0.208 1116 K C 2.383 178.978 176.600 -0.010 0.000 1.048 1116 K CA 1.979 58.251 56.287 -0.025 0.000 0.929 1116 K CB -0.900 31.576 32.500 -0.040 0.000 0.713 1116 K HN 0.540 nan 8.250 nan 0.000 0.439 1117 Q N -1.644 118.141 119.800 -0.025 0.000 2.124 1117 Q HA -0.121 4.214 4.340 -0.008 0.000 0.202 1117 Q C 2.171 178.104 176.000 -0.112 0.000 0.977 1117 Q CA 1.600 57.335 55.803 -0.113 0.000 0.850 1117 Q CB -0.208 28.415 28.738 -0.192 0.000 0.901 1117 Q HN 0.802 nan 8.270 nan 0.000 0.429 1118 W N 1.226 122.523 121.300 -0.006 0.000 2.358 1118 W HA -0.155 4.499 4.660 -0.010 0.000 0.303 1118 W C 2.140 178.643 176.519 -0.026 0.000 1.208 1118 W CA 0.818 58.165 57.345 0.003 0.000 1.274 1118 W CB 0.138 29.663 29.460 0.108 0.000 1.138 1118 W HN 0.033 nan 8.180 nan 0.000 0.515 1119 K N -0.321 120.197 120.400 0.197 0.000 2.148 1119 K HA -0.218 4.097 4.320 -0.008 0.000 0.204 1119 K C 1.893 178.459 176.600 -0.057 0.000 1.050 1119 K CA 1.325 57.632 56.287 0.033 0.000 0.942 1119 K CB -0.300 32.197 32.500 -0.005 0.000 0.724 1119 K HN 0.015 nan 8.250 nan 0.000 0.446 1120 Q N 1.328 121.099 119.800 -0.050 0.000 2.119 1120 Q HA -0.119 4.216 4.340 -0.008 0.000 0.201 1120 Q C 1.918 177.863 176.000 -0.091 0.000 0.972 1120 Q CA 1.112 56.864 55.803 -0.085 0.000 0.847 1120 Q CB -0.203 28.476 28.738 -0.097 0.000 0.903 1120 Q HN 0.219 nan 8.270 nan 0.000 0.433 1121 L N -0.333 120.849 121.223 -0.068 0.000 2.046 1121 L HA 0.017 4.353 4.340 -0.008 0.000 0.208 1121 L C 1.969 178.810 176.870 -0.049 0.000 1.077 1121 L CA 2.413 57.245 54.840 -0.014 0.000 0.747 1121 L CB -1.074 40.993 42.059 0.014 0.000 0.896 1121 L HN 0.288 nan 8.230 nan 0.000 0.432 1122 G N -0.984 107.603 108.800 -0.355 0.000 2.402 1122 G HA2 -0.301 3.655 3.960 -0.008 0.000 0.216 1122 G HA3 -0.301 3.655 3.960 -0.008 0.000 0.216 1122 G C 1.734 176.433 174.900 -0.335 0.000 1.162 1122 G CA 0.793 45.319 45.100 -0.957 0.000 0.777 1122 G HN 0.403 nan 8.290 nan 0.000 0.539 1123 K N -0.186 120.079 120.400 -0.225 0.000 2.057 1123 K HA -0.044 4.271 4.320 -0.008 0.000 0.207 1123 K C 2.594 179.122 176.600 -0.120 0.000 1.049 1123 K CA 1.231 57.423 56.287 -0.159 0.000 0.931 1123 K CB -0.184 32.243 32.500 -0.121 0.000 0.714 1123 K HN 0.202 nan 8.250 nan 0.000 0.440 1124 V N 1.299 121.163 119.914 -0.083 0.000 2.379 1124 V HA -0.210 3.905 4.120 -0.008 0.000 0.245 1124 V C 2.197 178.278 176.094 -0.022 0.000 1.044 1124 V CA 1.417 63.691 62.300 -0.042 0.000 1.036 1124 V CB -0.308 31.506 31.823 -0.015 0.000 0.664 1124 V HN 0.327 nan 8.190 nan 0.000 0.453 1125 L N -0.239 120.992 121.223 0.014 0.000 2.141 1125 L HA -0.155 4.180 4.340 -0.008 0.000 0.209 1125 L C 2.737 179.527 176.870 -0.133 0.000 1.094 1125 L CA 1.288 56.108 54.840 -0.033 0.000 0.763 1125 L CB -0.461 41.681 42.059 0.138 0.000 0.908 1125 L HN 0.295 nan 8.230 nan 0.000 0.437 1126 R N 0.063 120.513 120.500 -0.084 0.000 2.073 1126 R HA -0.175 4.160 4.340 -0.008 0.000 0.234 1126 R C 2.288 178.493 176.300 -0.157 0.000 1.134 1126 R CA 1.470 57.355 56.100 -0.358 0.000 0.952 1126 R CB -0.310 29.643 30.300 -0.580 0.000 0.850 1126 R HN 0.230 nan 8.270 nan 0.000 0.433 1127 Q N 0.158 119.891 119.800 -0.113 0.000 2.124 1127 Q HA -0.074 4.262 4.340 -0.008 0.000 0.202 1127 Q C 2.271 178.265 176.000 -0.010 0.000 0.977 1127 Q CA 1.624 57.391 55.803 -0.060 0.000 0.850 1127 Q CB -0.216 28.484 28.738 -0.062 0.000 0.901 1127 Q HN 0.450 nan 8.270 nan 0.000 0.429 1128 I N -0.237 120.329 120.570 -0.007 0.000 2.179 1128 I HA -0.293 3.872 4.170 -0.008 0.000 0.242 1128 I C 1.999 178.226 176.117 0.183 0.000 1.088 1128 I CA 1.293 62.633 61.300 0.067 0.000 1.357 1128 I CB -0.381 37.690 38.000 0.118 0.000 1.051 1128 I HN 0.326 nan 8.210 nan 0.000 0.409 1129 H N 0.217 119.382 119.070 0.158 0.000 2.491 1129 H HA -0.062 4.490 4.556 -0.008 0.000 0.290 1129 H C 1.346 176.736 175.328 0.104 0.000 1.050 1129 H CA 0.552 56.698 56.048 0.164 0.000 1.309 1129 H CB 0.194 30.104 29.762 0.247 0.000 1.392 1129 H HN 0.388 nan 8.280 nan 0.000 0.554 1130 E N 0.759 121.057 120.200 0.165 0.000 2.474 1130 E HA 0.040 4.386 4.350 -0.008 0.000 0.195 1130 E C 0.122 176.765 176.600 0.071 0.000 1.039 1130 E CA 0.047 56.502 56.400 0.091 0.000 0.881 1130 E CB 0.547 30.263 29.700 0.027 0.000 0.970 1130 E HN 0.199 nan 8.360 nan 0.000 0.486 1131 T N 1.559 116.162 114.554 0.083 0.000 2.853 1131 T HA 0.026 4.372 4.350 -0.008 0.000 0.298 1131 T C 0.198 174.937 174.700 0.064 0.000 0.978 1131 T CA 0.266 62.400 62.100 0.057 0.000 1.152 1131 T CB 1.052 69.948 68.868 0.047 0.000 0.914 1131 T HN -0.115 nan 8.240 nan 0.000 0.539 1132 S N 3.361 119.089 115.700 0.046 0.000 2.455 1132 S HA 0.291 4.756 4.470 -0.008 0.000 0.278 1132 S C 0.005 174.634 174.600 0.048 0.000 1.216 1132 S CA -0.801 57.428 58.200 0.048 0.000 1.055 1132 S CB -0.037 63.184 63.200 0.036 0.000 0.939 1132 S HN 0.468 nan 8.310 nan 0.000 0.494 1133 V N 9.059 129.009 119.914 0.060 0.000 2.407 1133 V HA 0.334 4.449 4.120 -0.008 0.000 0.278 1133 V C -2.056 174.070 176.094 0.053 0.000 1.037 1133 V CA -2.033 60.302 62.300 0.058 0.000 0.900 1133 V CB 0.987 32.855 31.823 0.074 0.000 0.983 1133 V HN 0.698 nan 8.190 nan 0.000 0.459 1134 P HA 0.081 nan 4.420 nan 0.000 0.265 1134 P C 1.136 178.464 177.300 0.046 0.000 1.187 1134 P CA -0.049 63.077 63.100 0.043 0.000 0.766 1134 P CB 0.508 32.232 31.700 0.041 0.000 0.820 1135 I N 1.955 122.550 120.570 0.042 0.000 2.264 1135 I HA -0.240 3.925 4.170 -0.008 0.000 0.248 1135 I C 2.156 178.299 176.117 0.044 0.000 1.111 1135 I CA 2.254 63.580 61.300 0.043 0.000 1.382 1135 I CB -1.571 36.451 38.000 0.037 0.000 1.060 1135 I HN 0.412 nan 8.210 nan 0.000 0.418 1136 S N 0.936 116.661 115.700 0.041 0.000 2.382 1136 S HA -0.140 4.325 4.470 -0.008 0.000 0.228 1136 S C 2.030 176.658 174.600 0.047 0.000 1.027 1136 S CA 1.034 59.258 58.200 0.040 0.000 0.991 1136 S CB -0.756 62.465 63.200 0.036 0.000 0.823 1136 S HN 0.459 nan 8.310 nan 0.000 0.469 1137 I N 1.482 122.083 120.570 0.051 0.000 2.406 1137 I HA -0.120 4.045 4.170 -0.008 0.000 0.249 1137 I C 2.998 179.154 176.117 0.065 0.000 1.122 1137 I CA 1.012 62.346 61.300 0.057 0.000 1.431 1137 I CB -0.442 37.592 38.000 0.056 0.000 1.087 1137 I HN 0.356 nan 8.210 nan 0.000 0.424 1138 Q N 0.536 120.376 119.800 0.066 0.000 2.135 1138 Q HA -0.246 4.089 4.340 -0.008 0.000 0.204 1138 Q C 2.183 178.227 176.000 0.074 0.000 0.981 1138 Q CA 1.270 57.118 55.803 0.076 0.000 0.856 1138 Q CB -0.133 28.649 28.738 0.075 0.000 0.902 1138 Q HN 0.533 nan 8.270 nan 0.000 0.425 1139 Q N 0.331 120.169 119.800 0.063 0.000 2.226 1139 Q HA -0.160 4.175 4.340 -0.008 0.000 0.204 1139 Q C 1.520 177.560 176.000 0.067 0.000 0.975 1139 Q CA 1.203 57.042 55.803 0.061 0.000 0.866 1139 Q CB -0.050 28.719 28.738 0.051 0.000 0.915 1139 Q HN 0.555 nan 8.270 nan 0.000 0.440 1140 Q N -0.237 119.605 119.800 0.070 0.000 2.425 1140 Q HA 0.173 4.508 4.340 -0.008 0.000 0.204 1140 Q C 0.135 176.184 176.000 0.082 0.000 0.933 1140 Q CA -0.059 55.791 55.803 0.080 0.000 0.939 1140 Q CB 0.473 29.260 28.738 0.081 0.000 1.044 1140 Q HN 0.262 nan 8.270 nan 0.000 0.513 1141 L N 2.533 123.804 121.223 0.081 0.000 2.312 1141 L HA 0.300 4.635 4.340 -0.008 0.000 0.281 1141 L C 0.378 177.296 176.870 0.080 0.000 1.070 1141 L CA -0.776 54.113 54.840 0.081 0.000 0.805 1141 L CB 0.851 42.964 42.059 0.090 0.000 1.174 1141 L HN 0.146 nan 8.230 nan 0.000 0.434 1142 R N 1.707 122.249 120.500 0.069 0.000 2.643 1142 R HA 0.300 4.635 4.340 -0.008 0.000 0.270 1142 R C -0.983 175.365 176.300 0.079 0.000 1.061 1142 R CA -0.595 55.546 56.100 0.069 0.000 1.107 1142 R CB 0.480 30.814 30.300 0.056 0.000 0.999 1142 R HN 0.288 nan 8.270 nan 0.000 0.460 1143 K N 1.356 121.817 120.400 0.101 0.000 2.156 1143 K HA 0.130 4.445 4.320 -0.008 0.000 0.254 1143 K C -0.803 175.856 176.600 0.097 0.000 0.950 1143 K CA -0.895 55.484 56.287 0.154 0.000 0.849 1143 K CB 1.482 34.123 32.500 0.235 0.000 1.100 1143 K HN 0.585 nan 8.250 nan 0.000 0.434 1144 E N 2.511 122.710 120.200 -0.003 0.000 2.417 1144 E HA -0.014 4.332 4.350 -0.008 0.000 0.261 1144 E C 0.077 176.637 176.600 -0.067 0.000 1.000 1144 E CA 0.505 56.813 56.400 -0.154 0.000 0.919 1144 E CB 0.033 29.449 29.700 -0.473 0.000 0.955 1144 E HN 0.569 nan 8.360 nan 0.000 0.455 1145 I N 1.324 121.850 120.570 -0.073 0.000 4.050 1145 I HA 0.236 4.401 4.170 -0.008 0.000 0.327 1145 I C -0.550 175.637 176.117 0.117 0.000 1.473 1145 I CA -0.734 60.594 61.300 0.046 0.000 1.124 1145 I CB -0.128 37.925 38.000 0.088 0.000 1.129 1145 I HN 0.386 nan 8.210 nan 0.000 0.428 1146 Y N 1.043 121.422 120.300 0.133 0.000 3.108 1146 Y HA -0.269 4.276 4.550 -0.008 0.000 0.208 1146 Y C 1.142 177.116 175.900 0.122 0.000 1.245 1146 Y CA 0.775 58.937 58.100 0.104 0.000 1.171 1146 Y CB -2.445 35.981 38.460 -0.056 0.000 1.331 1146 Y HN 0.510 nan 8.280 nan 0.000 0.534 1147 S N 1.846 117.679 115.700 0.222 0.000 2.560 1147 S HA 0.170 4.635 4.470 -0.008 0.000 0.284 1147 S C -0.451 174.225 174.600 0.126 0.000 1.327 1147 S CA -0.614 57.667 58.200 0.135 0.000 1.055 1147 S CB 0.870 64.116 63.200 0.076 0.000 0.868 1147 S HN 0.316 nan 8.310 nan 0.000 0.506 1148 P HA 0.125 nan 4.420 nan 0.000 0.257 1148 P C 0.905 178.146 177.300 -0.099 0.000 1.281 1148 P CA -0.042 63.071 63.100 0.021 0.000 0.826 1148 P CB 0.146 31.850 31.700 0.008 0.000 1.237 1149 K N 0.418 120.667 120.400 -0.251 0.000 2.059 1149 K HA -0.183 4.132 4.320 -0.008 0.000 0.212 1149 K C 1.517 177.766 176.600 -0.584 0.000 1.050 1149 K CA 2.078 58.043 56.287 -0.537 0.000 0.927 1149 K CB -0.489 31.449 32.500 -0.937 0.000 0.714 1149 K HN 0.128 nan 8.250 nan 0.000 0.447 1150 W N 0.379 121.664 121.300 -0.026 0.000 2.443 1150 W HA 0.070 4.725 4.660 -0.008 0.000 0.296 1150 W C 2.362 178.833 176.519 -0.079 0.000 1.202 1150 W CA 0.235 57.548 57.345 -0.053 0.000 1.312 1150 W CB -0.155 29.289 29.460 -0.026 0.000 1.120 1150 W HN 0.006 nan 8.180 nan 0.000 0.536 1151 R N 0.877 121.448 120.500 0.118 0.000 2.083 1151 R HA -0.173 4.162 4.340 -0.008 0.000 0.237 1151 R C 1.866 178.119 176.300 -0.079 0.000 1.137 1151 R CA 1.956 58.083 56.100 0.045 0.000 0.951 1151 R CB -0.572 29.773 30.300 0.076 0.000 0.851 1151 R HN 0.323 nan 8.270 nan 0.000 0.434 1152 E N 0.461 120.593 120.200 -0.114 0.000 2.077 1152 E HA -0.183 4.162 4.350 -0.008 0.000 0.193 1152 E C 2.037 178.475 176.600 -0.272 0.000 0.989 1152 E CA 1.123 57.419 56.400 -0.173 0.000 0.800 1152 E CB -0.119 29.486 29.700 -0.158 0.000 0.746 1152 E HN 0.329 nan 8.360 nan 0.000 0.452 1153 I N 0.503 120.899 120.570 -0.290 0.000 2.179 1153 I HA -0.265 3.901 4.170 -0.008 0.000 0.242 1153 I C 2.287 177.903 176.117 -0.834 0.000 1.088 1153 I CA 0.825 61.866 61.300 -0.431 0.000 1.357 1153 I CB -0.154 37.688 38.000 -0.264 0.000 1.051 1153 I HN 0.004 nan 8.210 nan 0.000 0.409 1154 V N 0.800 120.363 119.914 -0.585 0.000 2.343 1154 V HA -0.253 3.863 4.120 -0.008 0.000 0.247 1154 V C 2.485 178.145 176.094 -0.724 0.000 1.051 1154 V CA 1.756 63.694 62.300 -0.603 0.000 1.036 1154 V CB -0.815 30.971 31.823 -0.062 0.000 0.654 1154 V HN 0.381 nan 8.190 nan 0.000 0.451 1155 R N 0.914 120.975 120.500 -0.732 0.000 2.120 1155 R HA -0.125 4.210 4.340 -0.008 0.000 0.234 1155 R C 2.510 178.365 176.300 -0.741 0.000 1.123 1155 R CA 1.557 56.971 56.100 -1.144 0.000 0.975 1155 R CB -0.598 29.386 30.300 -0.526 0.000 0.866 1155 R HN 0.695 nan 8.270 nan 0.000 0.446 1156 S N 0.314 115.721 115.700 -0.488 0.000 2.469 1156 S HA -0.087 4.379 4.470 -0.008 0.000 0.238 1156 S C 1.507 176.080 174.600 -0.046 0.000 0.998 1156 S CA 0.748 58.805 58.200 -0.238 0.000 0.957 1156 S CB -0.254 62.825 63.200 -0.203 0.000 0.764 1156 S HN 0.158 nan 8.310 nan 0.000 0.514 1157 F N 0.904 120.746 119.950 -0.180 0.000 2.512 1157 F HA 0.301 4.823 4.527 -0.008 0.000 0.296 1157 F C 2.034 177.764 175.800 -0.116 0.000 1.110 1157 F CA -1.031 56.877 58.000 -0.153 0.000 1.446 1157 F CB -1.448 37.433 39.000 -0.199 0.000 1.092 1157 F HN 0.242 nan 8.300 nan 0.000 0.554 1158 Y N 1.058 121.426 120.300 0.113 0.000 2.102 1158 Y HA -0.365 4.180 4.550 -0.008 0.000 0.280 1158 Y C 2.029 177.979 175.900 0.083 0.000 1.178 1158 Y CA 1.292 59.465 58.100 0.121 0.000 1.146 1158 Y CB -0.799 37.766 38.460 0.175 0.000 0.968 1158 Y HN 0.226 nan 8.280 nan 0.000 0.504 1159 N N -0.041 118.800 118.700 0.235 0.000 2.461 1159 N HA -0.079 4.656 4.740 -0.008 0.000 0.188 1159 N C 0.793 176.358 175.510 0.091 0.000 1.134 1159 N CA 0.328 53.466 53.050 0.146 0.000 0.878 1159 N CB -0.121 38.436 38.487 0.116 0.000 0.972 1159 N HN 0.397 nan 8.380 nan 0.000 0.456 1160 Q N -0.269 119.575 119.800 0.074 0.000 2.198 1160 Q HA 0.221 4.557 4.340 -0.008 0.000 0.209 1160 Q C 0.542 176.541 176.000 -0.001 0.000 0.848 1160 Q CA -0.267 55.555 55.803 0.032 0.000 0.974 1160 Q CB 0.517 29.275 28.738 0.033 0.000 1.115 1160 Q HN 0.425 nan 8.270 nan 0.000 0.494 1161 I N 0.995 121.565 120.570 -0.000 0.000 3.111 1161 I HA -0.034 4.131 4.170 -0.008 0.000 0.272 1161 I C 0.797 176.947 176.117 0.055 0.000 1.268 1161 I CA 0.650 61.946 61.300 -0.005 0.000 1.467 1161 I CB -0.603 37.405 38.000 0.014 0.000 1.087 1161 I HN 0.151 nan 8.210 nan 0.000 0.467 1162 E N 1.179 121.415 120.200 0.060 0.000 2.392 1162 E HA -0.051 4.294 4.350 -0.008 0.000 0.264 1162 E C -0.266 176.391 176.600 0.096 0.000 1.024 1162 E CA -0.356 56.097 56.400 0.087 0.000 0.903 1162 E CB 0.756 30.497 29.700 0.068 0.000 0.963 1162 E HN 0.027 nan 8.360 nan 0.000 0.432 1163 F N 2.783 122.744 119.950 0.018 0.000 2.602 1163 F HA -0.027 4.496 4.527 -0.008 0.000 0.367 1163 F C 0.283 176.089 175.800 0.011 0.000 1.126 1163 F CA 0.542 58.551 58.000 0.015 0.000 1.321 1163 F CB 0.489 39.497 39.000 0.013 0.000 1.094 1163 F HN 0.190 nan 8.300 nan 0.000 0.594 1164 D N 5.298 125.031 120.400 -1.110 0.000 2.736 1164 D HA 0.140 4.775 4.640 -0.008 0.000 0.243 1164 D C 0.298 176.022 176.300 -0.961 0.000 1.304 1164 D CA -0.421 53.088 54.000 -0.819 0.000 0.934 1164 D CB 0.847 41.431 40.800 -0.360 0.000 1.382 1164 D HN 0.554 nan 8.370 nan 0.000 0.571 1165 N N 1.121 119.387 118.700 -0.723 0.000 2.192 1165 N HA -0.179 4.556 4.740 -0.008 0.000 0.188 1165 N C 1.467 176.863 175.510 -0.190 0.000 1.013 1165 N CA 0.822 53.678 53.050 -0.323 0.000 0.863 1165 N CB 0.083 38.525 38.487 -0.075 0.000 0.990 1165 N HN 0.340 nan 8.380 nan 0.000 0.430 1166 S N 0.352 115.938 115.700 -0.190 0.000 2.522 1166 S HA -0.027 4.438 4.470 -0.008 0.000 0.227 1166 S C 0.023 174.556 174.600 -0.112 0.000 0.986 1166 S CA -0.189 57.941 58.200 -0.118 0.000 0.929 1166 S CB -0.017 63.125 63.200 -0.096 0.000 0.769 1166 S HN 0.116 nan 8.310 nan 0.000 0.529 1167 D N 3.392 123.701 120.400 -0.152 0.000 2.414 1167 D HA 0.095 4.730 4.640 -0.008 0.000 0.242 1167 D C 0.223 176.480 176.300 -0.071 0.000 1.129 1167 D CA 0.115 54.049 54.000 -0.109 0.000 0.885 1167 D CB 0.582 41.312 40.800 -0.117 0.000 1.198 1167 D HN 0.580 nan 8.370 nan 0.000 0.437 1168 D N 0.643 121.006 120.400 -0.061 0.000 2.384 1168 D HA -0.035 4.600 4.640 -0.008 0.000 0.244 1168 D C 0.908 177.178 176.300 -0.050 0.000 1.251 1168 D CA -0.522 53.447 54.000 -0.051 0.000 0.961 1168 D CB 1.332 42.099 40.800 -0.055 0.000 1.116 1168 D HN 0.272 nan 8.370 nan 0.000 0.484 1169 K N -0.369 120.001 120.400 -0.050 0.000 2.032 1169 K HA -0.162 4.153 4.320 -0.008 0.000 0.209 1169 K C 2.231 178.761 176.600 -0.117 0.000 1.048 1169 K CA 1.043 57.294 56.287 -0.060 0.000 0.927 1169 K CB -0.181 32.285 32.500 -0.057 0.000 0.712 1169 K HN 0.448 nan 8.250 nan 0.000 0.441 1170 L N 0.271 121.407 121.223 -0.144 0.000 2.093 1170 L HA -0.144 4.191 4.340 -0.008 0.000 0.208 1170 L C 2.432 179.201 176.870 -0.169 0.000 1.085 1170 L CA 1.391 56.091 54.840 -0.232 0.000 0.755 1170 L CB -0.476 41.477 42.059 -0.175 0.000 0.904 1170 L HN 0.284 nan 8.230 nan 0.000 0.435 1171 T N -0.135 114.364 114.554 -0.092 0.000 2.746 1171 T HA -0.173 4.173 4.350 -0.008 0.000 0.267 1171 T C 1.987 176.713 174.700 0.045 0.000 1.039 1171 T CA 1.351 63.434 62.100 -0.029 0.000 1.142 1171 T CB -0.195 68.639 68.868 -0.057 0.000 0.866 1171 T HN 0.444 nan 8.240 nan 0.000 0.444 1172 A N 1.314 124.137 122.820 0.004 0.000 1.902 1172 A HA 0.179 4.494 4.320 -0.008 0.000 0.217 1172 A C 2.613 180.238 177.584 0.068 0.000 1.181 1172 A CA 1.790 53.862 52.037 0.059 0.000 0.623 1172 A CB -1.015 18.031 19.000 0.077 0.000 0.818 1172 A HN 0.504 nan 8.150 nan 0.000 0.443 1173 A N -1.128 121.659 122.820 -0.055 0.000 1.898 1173 A HA 0.019 4.334 4.320 -0.008 0.000 0.216 1173 A C 2.029 179.655 177.584 0.069 0.000 1.181 1173 A CA 1.500 53.462 52.037 -0.124 0.000 0.620 1173 A CB -0.706 17.947 19.000 -0.580 0.000 0.819 1173 A HN 0.712 nan 8.150 nan 0.000 0.442 1174 F N 1.010 120.914 119.950 -0.077 0.000 2.069 1174 F HA -0.177 4.345 4.527 -0.008 0.000 0.298 1174 F C 2.121 178.154 175.800 0.389 0.000 1.113 1174 F CA 2.248 60.431 58.000 0.306 0.000 1.214 1174 F CB -0.257 38.798 39.000 0.091 0.000 0.978 1174 F HN 0.115 nan 8.300 nan 0.000 0.474 1175 K N -0.290 120.192 120.400 0.137 0.000 2.063 1175 K HA -0.196 4.120 4.320 -0.008 0.000 0.208 1175 K C 2.485 179.144 176.600 0.099 0.000 1.048 1175 K CA 1.568 57.871 56.287 0.026 0.000 0.928 1175 K CB -0.620 31.943 32.500 0.105 0.000 0.713 1175 K HN 0.308 nan 8.250 nan 0.000 0.442 1176 S N 0.497 116.293 115.700 0.161 0.000 2.355 1176 S HA -0.152 4.313 4.470 -0.008 0.000 0.222 1176 S C 1.782 176.480 174.600 0.163 0.000 1.031 1176 S CA 0.922 59.216 58.200 0.156 0.000 0.993 1176 S CB -0.297 62.997 63.200 0.156 0.000 0.859 1176 S HN 0.324 nan 8.310 nan 0.000 0.453 1177 F N 1.010 121.033 119.950 0.121 0.000 2.134 1177 F HA -0.004 4.518 4.527 -0.008 0.000 0.299 1177 F C 1.826 177.611 175.800 -0.025 0.000 1.097 1177 F CA 1.637 59.663 58.000 0.043 0.000 1.264 1177 F CB -0.588 38.495 39.000 0.138 0.000 1.001 1177 F HN 0.361 nan 8.300 nan 0.000 0.479 1178 F N 0.938 120.918 119.950 0.049 0.000 2.095 1178 F HA -0.295 4.228 4.527 -0.008 0.000 0.298 1178 F C 2.396 178.151 175.800 -0.075 0.000 1.104 1178 F CA 2.059 60.054 58.000 -0.008 0.000 1.232 1178 F CB -0.636 38.249 39.000 -0.192 0.000 0.987 1178 F HN 0.055 nan 8.300 nan 0.000 0.475 1179 N N 0.257 119.111 118.700 0.256 0.000 2.069 1179 N HA -0.259 4.476 4.740 -0.008 0.000 0.191 1179 N C 1.692 177.190 175.510 -0.020 0.000 1.031 1179 N CA 2.060 55.200 53.050 0.150 0.000 0.852 1179 N CB -0.342 38.206 38.487 0.101 0.000 1.018 1179 N HN 0.443 nan 8.380 nan 0.000 0.423 1180 Q N -1.002 118.713 119.800 -0.141 0.000 2.291 1180 Q HA 0.022 4.357 4.340 -0.008 0.000 0.206 1180 Q C 0.266 176.063 176.000 -0.338 0.000 0.976 1180 Q CA 0.781 56.438 55.803 -0.243 0.000 0.875 1180 Q CB 0.042 28.587 28.738 -0.323 0.000 0.927 1180 Q HN 0.488 nan 8.270 nan 0.000 0.450 1181 N N -0.707 117.726 118.700 -0.444 0.000 2.291 1181 N HA 0.146 4.881 4.740 -0.008 0.000 0.244 1181 N C 0.324 175.679 175.510 -0.258 0.000 1.216 1181 N CA 0.025 52.797 53.050 -0.463 0.000 0.879 1181 N CB 1.000 38.903 38.487 -0.972 0.000 1.167 1181 N HN -0.004 nan 8.380 nan 0.000 0.515 1182 S N 1.379 117.005 115.700 -0.123 0.000 2.365 1182 S HA -0.184 4.281 4.470 -0.008 0.000 0.225 1182 S C 2.219 176.870 174.600 0.086 0.000 1.039 1182 S CA 1.536 59.757 58.200 0.034 0.000 1.033 1182 S CB -0.040 63.229 63.200 0.114 0.000 0.887 1182 S HN 0.539 nan 8.310 nan 0.000 0.447 1183 A N 1.522 124.340 122.820 -0.003 0.000 1.908 1183 A HA 0.016 4.331 4.320 -0.008 0.000 0.218 1183 A C 2.363 180.011 177.584 0.106 0.000 1.181 1183 A CA 1.902 53.937 52.037 -0.004 0.000 0.627 1183 A CB -1.121 17.852 19.000 -0.046 0.000 0.818 1183 A HN 0.545 nan 8.150 nan 0.000 0.445 1184 A N -0.309 122.611 122.820 0.167 0.000 1.930 1184 A HA -0.028 4.287 4.320 -0.008 0.000 0.217 1184 A C 2.122 179.975 177.584 0.450 0.000 1.175 1184 A CA 1.435 53.714 52.037 0.402 0.000 0.627 1184 A CB -0.550 18.765 19.000 0.525 0.000 0.815 1184 A HN 0.500 nan 8.150 nan 0.000 0.443 1185 I N -1.251 119.496 120.570 0.294 0.000 2.252 1185 I HA -0.245 3.920 4.170 -0.008 0.000 0.245 1185 I C 2.432 178.733 176.117 0.307 0.000 1.102 1185 I CA 1.248 62.703 61.300 0.259 0.000 1.385 1185 I CB -0.557 37.400 38.000 -0.072 0.000 1.064 1185 I HN 0.435 nan 8.210 nan 0.000 0.414 1186 H N 0.278 119.458 119.070 0.182 0.000 2.387 1186 H HA -0.172 4.379 4.556 -0.008 0.000 0.299 1186 H C 2.382 177.816 175.328 0.176 0.000 1.090 1186 H CA 1.441 57.596 56.048 0.178 0.000 1.332 1186 H CB -0.035 29.731 29.762 0.007 0.000 1.386 1186 H HN 0.294 nan 8.280 nan 0.000 0.516 1187 R N 0.957 121.628 120.500 0.284 0.000 2.075 1187 R HA -0.091 4.245 4.340 -0.008 0.000 0.232 1187 R C 2.352 178.846 176.300 0.323 0.000 1.126 1187 R CA 0.740 56.953 56.100 0.190 0.000 0.963 1187 R CB -0.115 30.179 30.300 -0.010 0.000 0.858 1187 R HN 0.198 nan 8.270 nan 0.000 0.435 1188 L N 0.080 121.575 121.223 0.454 0.000 2.017 1188 L HA -0.168 4.167 4.340 -0.008 0.000 0.208 1188 L C 2.432 179.478 176.870 0.293 0.000 1.073 1188 L CA 1.027 56.141 54.840 0.457 0.000 0.745 1188 L CB -0.336 41.913 42.059 0.317 0.000 0.894 1188 L HN 0.058 nan 8.230 nan 0.000 0.432 1189 V N -0.330 119.733 119.914 0.249 0.000 2.295 1189 V HA -0.283 3.832 4.120 -0.008 0.000 0.246 1189 V C 2.068 178.257 176.094 0.158 0.000 1.049 1189 V CA 1.943 64.358 62.300 0.191 0.000 1.024 1189 V CB -0.527 31.415 31.823 0.198 0.000 0.648 1189 V HN 0.430 nan 8.190 nan 0.000 0.447 1190 D N -0.247 120.250 120.400 0.162 0.000 2.178 1190 D HA -0.118 4.518 4.640 -0.008 0.000 0.202 1190 D C 2.263 178.596 176.300 0.056 0.000 0.974 1190 D CA 1.675 55.743 54.000 0.113 0.000 0.841 1190 D CB -0.347 40.521 40.800 0.113 0.000 0.953 1190 D HN 0.394 nan 8.370 nan 0.000 0.478 1191 T N -0.328 114.241 114.554 0.025 0.000 2.812 1191 T HA -0.121 4.224 4.350 -0.008 0.000 0.264 1191 T C 2.011 176.667 174.700 -0.073 0.000 1.042 1191 T CA 1.326 63.355 62.100 -0.119 0.000 1.140 1191 T CB -0.206 68.428 68.868 -0.391 0.000 0.870 1191 T HN 0.055 nan 8.240 nan 0.000 0.445 1192 S N 0.832 116.547 115.700 0.025 0.000 2.368 1192 S HA -0.179 4.287 4.470 -0.008 0.000 0.225 1192 S C 2.090 176.816 174.600 0.210 0.000 1.030 1192 S CA 1.788 60.066 58.200 0.130 0.000 0.999 1192 S CB -0.282 62.983 63.200 0.108 0.000 0.844 1192 S HN 0.460 nan 8.310 nan 0.000 0.459 1193 E N 1.639 121.919 120.200 0.132 0.000 2.031 1193 E HA -0.132 4.214 4.350 -0.008 0.000 0.193 1193 E C 2.101 178.730 176.600 0.049 0.000 0.994 1193 E CA 1.548 58.008 56.400 0.100 0.000 0.800 1193 E CB -0.403 29.345 29.700 0.080 0.000 0.752 1193 E HN 0.499 nan 8.360 nan 0.000 0.447 1194 K N 0.139 120.556 120.400 0.028 0.000 2.009 1194 K HA -0.168 4.147 4.320 -0.008 0.000 0.210 1194 K C 2.199 178.781 176.600 -0.030 0.000 1.049 1194 K CA 1.725 58.007 56.287 -0.008 0.000 0.929 1194 K CB -0.355 32.133 32.500 -0.019 0.000 0.714 1194 K HN 0.246 nan 8.250 nan 0.000 0.440 1195 L N 1.144 122.365 121.223 -0.003 0.000 2.141 1195 L HA -0.147 4.188 4.340 -0.008 0.000 0.209 1195 L C 2.676 179.438 176.870 -0.180 0.000 1.094 1195 L CA 1.361 56.184 54.840 -0.028 0.000 0.763 1195 L CB -0.640 41.472 42.059 0.088 0.000 0.908 1195 L HN 0.347 nan 8.230 nan 0.000 0.437 1196 S N -0.032 115.560 115.700 -0.180 0.000 2.400 1196 S HA -0.210 4.255 4.470 -0.008 0.000 0.232 1196 S C 1.905 176.265 174.600 -0.399 0.000 1.025 1196 S CA 1.060 58.967 58.200 -0.488 0.000 0.993 1196 S CB -0.221 62.864 63.200 -0.191 0.000 0.808 1196 S HN 0.423 nan 8.310 nan 0.000 0.478 1197 K N 0.797 121.070 120.400 -0.211 0.000 2.243 1197 K HA 0.148 4.463 4.320 -0.008 0.000 0.201 1197 K C 2.242 178.744 176.600 -0.164 0.000 1.051 1197 K CA 0.709 56.896 56.287 -0.166 0.000 0.970 1197 K CB -0.066 32.380 32.500 -0.090 0.000 0.755 1197 K HN 0.427 nan 8.250 nan 0.000 0.465 1198 K N 1.308 121.613 120.400 -0.158 0.000 2.228 1198 K HA 0.037 4.352 4.320 -0.008 0.000 0.202 1198 K C 0.397 176.905 176.600 -0.153 0.000 1.051 1198 K CA 0.242 56.454 56.287 -0.124 0.000 0.960 1198 K CB 0.153 32.600 32.500 -0.089 0.000 0.743 1198 K HN -0.013 nan 8.250 nan 0.000 0.458 1199 I N 3.356 123.779 120.570 -0.245 0.000 2.668 1199 I HA -0.106 4.060 4.170 -0.008 0.000 0.285 1199 I C -0.048 175.944 176.117 -0.208 0.000 1.168 1199 I CA 0.052 61.198 61.300 -0.257 0.000 1.424 1199 I CB 0.676 38.395 38.000 -0.469 0.000 1.377 1199 I HN 0.233 nan 8.210 nan 0.000 0.560 1200 Q N 7.774 127.507 119.800 -0.111 0.000 2.299 1200 Q HA 0.320 4.656 4.340 -0.008 0.000 0.246 1200 Q C -2.185 173.785 176.000 -0.049 0.000 0.935 1200 Q CA -1.360 54.399 55.803 -0.072 0.000 0.887 1200 Q CB -0.011 28.706 28.738 -0.035 0.000 1.223 1200 Q HN 0.357 nan 8.270 nan 0.000 0.439 1201 P HA 0.113 nan 4.420 nan 0.000 0.267 1201 P C -0.982 176.319 177.300 0.002 0.000 1.205 1201 P CA 0.146 63.239 63.100 -0.012 0.000 0.765 1201 P CB 0.500 32.187 31.700 -0.022 0.000 0.828 1202 D N 2.427 122.835 120.400 0.013 0.000 2.914 1202 D HA 0.047 4.683 4.640 -0.008 0.000 0.236 1202 D C 0.708 176.986 176.300 -0.037 0.000 1.405 1202 D CA -0.167 53.839 54.000 0.011 0.000 0.900 1202 D CB 0.052 40.886 40.800 0.057 0.000 1.518 1202 D HN 0.110 nan 8.370 nan 0.000 0.548 1203 L N 0.458 121.583 121.223 -0.164 0.000 2.265 1203 L HA -0.091 4.244 4.340 -0.008 0.000 0.215 1203 L C 1.367 178.146 176.870 -0.152 0.000 1.117 1203 L CA 0.852 55.471 54.840 -0.367 0.000 0.782 1203 L CB 0.067 41.934 42.059 -0.321 0.000 0.914 1203 L HN 0.185 nan 8.230 nan 0.000 0.441 1204 D N -0.067 120.312 120.400 -0.036 0.000 2.309 1204 D HA -0.126 4.509 4.640 -0.008 0.000 0.212 1204 D C 1.890 178.246 176.300 0.093 0.000 0.968 1204 D CA 0.855 54.872 54.000 0.028 0.000 0.882 1204 D CB 0.091 40.908 40.800 0.029 0.000 0.918 1204 D HN 0.110 nan 8.370 nan 0.000 0.503 1205 K N -0.112 120.372 120.400 0.140 0.000 2.404 1205 K HA 0.005 4.320 4.320 -0.008 0.000 0.194 1205 K C -0.085 176.711 176.600 0.326 0.000 1.023 1205 K CA -0.148 56.264 56.287 0.210 0.000 1.094 1205 K CB 0.149 32.774 32.500 0.209 0.000 0.841 1205 K HN 0.170 nan 8.250 nan 0.000 0.523 1206 Y N 1.209 121.558 120.300 0.082 0.000 2.425 1206 Y HA 0.055 4.600 4.550 -0.008 0.000 0.331 1206 Y C 0.801 176.746 175.900 0.074 0.000 1.157 1206 Y CA -1.241 56.907 58.100 0.080 0.000 1.372 1206 Y CB 0.398 38.903 38.460 0.075 0.000 1.253 1206 Y HN -0.205 nan 8.280 nan 0.000 0.536 1207 V N 2.209 122.218 119.914 0.159 0.000 3.160 1207 V HA 0.562 4.677 4.120 -0.008 0.000 0.310 1207 V C -0.961 175.205 176.094 0.120 0.000 1.181 1207 V CA -1.593 60.786 62.300 0.132 0.000 1.047 1207 V CB 1.952 33.835 31.823 0.099 0.000 1.068 1207 V HN 0.486 nan 8.190 nan 0.000 0.441 1208 L N 2.337 123.664 121.223 0.173 0.000 2.477 1208 L HA 0.545 4.880 4.340 -0.008 0.000 0.272 1208 L C -0.219 176.825 176.870 0.290 0.000 1.157 1208 L CA 0.722 55.684 54.840 0.203 0.000 0.889 1208 L CB -0.435 41.744 42.059 0.201 0.000 1.158 1208 L HN 0.928 nan 8.230 nan 0.000 0.473 1209 C N 4.780 124.220 119.300 0.232 0.000 2.561 1209 C HA 0.313 4.768 4.460 -0.008 0.000 0.319 1209 C C 1.531 176.676 174.990 0.258 0.000 1.198 1209 C CA -0.666 58.510 59.018 0.263 0.000 1.665 1209 C CB 1.420 29.207 27.740 0.079 0.000 2.258 1209 C HN 0.939 nan 8.230 nan 0.000 0.493 1210 H N 2.101 121.246 119.070 0.125 0.000 2.357 1210 H HA -0.099 4.452 4.556 -0.008 0.000 0.301 1210 H C 1.771 176.968 175.328 -0.217 0.000 1.082 1210 H CA 2.848 58.760 56.048 -0.228 0.000 1.342 1210 H CB 0.292 29.748 29.762 -0.510 0.000 1.389 1210 H HN 1.025 nan 8.280 nan 0.000 0.511 1211 S N -0.706 115.024 115.700 0.051 0.000 2.319 1211 S HA -0.215 4.250 4.470 -0.008 0.000 0.253 1211 S C 0.145 174.780 174.600 0.059 0.000 1.235 1211 S CA 1.547 59.757 58.200 0.016 0.000 1.388 1211 S CB -1.845 61.318 63.200 -0.061 0.000 1.723 1211 S HN 0.578 nan 8.310 nan 0.000 0.611 1212 D N 0.052 120.456 120.400 0.006 0.000 3.256 1212 D HA 0.393 5.028 4.640 -0.008 0.000 0.332 1212 D C -0.663 175.062 176.300 -0.958 0.000 1.327 1212 D CA -0.285 53.515 54.000 -0.333 0.000 0.735 1212 D CB 0.357 41.096 40.800 -0.102 0.000 1.280 1212 D HN 0.486 nan 8.370 nan 0.000 0.572 1213 I N 2.857 122.520 120.570 -1.512 0.000 2.204 1213 I HA 0.224 4.389 4.170 -0.008 0.000 0.285 1213 I C -0.072 175.276 176.117 -1.282 0.000 1.112 1213 I CA -0.281 60.158 61.300 -1.435 0.000 1.502 1213 I CB -0.919 36.498 38.000 -0.971 0.000 1.499 1213 I HN 0.176 nan 8.210 nan 0.000 0.661 1214 H N 2.803 121.176 119.070 -1.163 0.000 2.497 1214 H HA 0.723 5.275 4.556 -0.008 0.000 0.348 1214 H C 1.292 175.827 175.328 -1.321 0.000 1.335 1214 H CA -0.383 55.116 56.048 -0.916 0.000 1.395 1214 H CB 0.266 29.757 29.762 -0.452 0.000 1.658 1214 H HN 0.157 nan 8.280 nan 0.000 0.613 1215 A N 0.313 122.085 122.820 -1.746 0.000 2.070 1215 A HA -0.064 4.251 4.320 -0.008 0.000 0.220 1215 A C 2.332 179.104 177.584 -1.353 0.000 1.159 1215 A CA 1.487 52.430 52.037 -1.824 0.000 0.656 1215 A CB -1.567 16.279 19.000 -1.922 0.000 0.800 1215 A HN 0.920 nan 8.150 nan 0.000 0.453 1216 G N -0.651 107.373 108.800 -1.293 0.000 2.509 1216 G HA2 -0.144 3.812 3.960 -0.008 0.000 0.218 1216 G HA3 -0.144 3.812 3.960 -0.008 0.000 0.218 1216 G C 0.977 175.573 174.900 -0.505 0.000 1.124 1216 G CA 0.661 45.368 45.100 -0.655 0.000 0.776 1216 G HN 0.515 nan 8.290 nan 0.000 0.547 1217 N N -0.032 118.217 118.700 -0.752 0.000 2.251 1217 N HA 0.160 4.895 4.740 -0.008 0.000 0.217 1217 N C -0.622 174.617 175.510 -0.451 0.000 1.124 1217 N CA 0.084 52.772 53.050 -0.604 0.000 0.843 1217 N CB 1.471 39.481 38.487 -0.795 0.000 1.024 1217 N HN 0.037 nan 8.380 nan 0.000 0.501 1218 V N 1.811 121.488 119.914 -0.395 0.000 2.487 1218 V HA 0.413 4.528 4.120 -0.008 0.000 0.298 1218 V C -0.073 175.922 176.094 -0.165 0.000 1.028 1218 V CA -0.734 61.437 62.300 -0.216 0.000 0.860 1218 V CB 2.373 34.126 31.823 -0.117 0.000 0.991 1218 V HN -0.006 nan 8.190 nan 0.000 0.427 1219 L N 5.126 126.311 121.223 -0.063 0.000 2.309 1219 L HA 0.625 4.960 4.340 -0.008 0.000 0.282 1219 L C -0.586 176.293 176.870 0.016 0.000 1.036 1219 L CA -0.832 54.002 54.840 -0.009 0.000 0.806 1219 L CB 1.940 44.037 42.059 0.063 0.000 1.220 1219 L HN 0.359 nan 8.230 nan 0.000 0.429 1220 V N 2.561 122.471 119.914 -0.006 0.000 2.313 1220 V HA 0.455 4.571 4.120 -0.008 0.000 0.278 1220 V C 0.740 176.842 176.094 0.014 0.000 1.017 1220 V CA -0.445 61.837 62.300 -0.031 0.000 0.823 1220 V CB 0.782 32.575 31.823 -0.050 0.000 1.010 1220 V HN 0.931 nan 8.190 nan 0.000 0.443 1221 G N 3.847 112.654 108.800 0.012 0.000 2.574 1221 G HA2 0.309 4.265 3.960 -0.008 0.000 0.248 1221 G HA3 0.309 4.265 3.960 -0.008 0.000 0.248 1221 G C 0.121 175.028 174.900 0.012 0.000 1.422 1221 G CA -0.499 44.632 45.100 0.052 0.000 1.051 1221 G HN 0.595 nan 8.290 nan 0.000 0.560 1222 N N -1.088 117.625 118.700 0.021 0.000 2.525 1222 N HA 0.370 5.106 4.740 -0.008 0.000 0.270 1222 N C 1.885 177.388 175.510 -0.012 0.000 1.324 1222 N CA 0.441 53.496 53.050 0.008 0.000 0.849 1222 N CB -0.118 38.379 38.487 0.018 0.000 1.130 1222 N HN 0.700 nan 8.380 nan 0.000 0.417 1223 E N 0.777 120.973 120.200 -0.008 0.000 3.824 1223 E HA -0.340 4.005 4.350 -0.008 0.000 0.348 1223 E C 0.613 177.194 176.600 -0.032 0.000 1.411 1223 E CA 2.489 58.878 56.400 -0.019 0.000 1.798 1223 E CB -1.246 28.440 29.700 -0.022 0.000 1.612 1223 E HN 0.728 nan 8.360 nan 0.000 0.300 1224 E N -1.118 119.049 120.200 -0.054 0.000 2.574 1224 E HA 0.151 4.496 4.350 -0.008 0.000 0.116 1224 E C -0.370 176.162 176.600 -0.113 0.000 0.812 1224 E CA 0.736 57.094 56.400 -0.070 0.000 1.417 1224 E CB -0.281 29.383 29.700 -0.060 0.000 0.987 1224 E HN 0.900 nan 8.360 nan 0.000 0.452 1225 S N 1.110 116.726 115.700 -0.139 0.000 2.617 1225 S HA 0.753 5.218 4.470 -0.008 0.000 0.269 1225 S C 0.665 175.072 174.600 -0.321 0.000 1.292 1225 S CA -0.637 57.414 58.200 -0.249 0.000 1.010 1225 S CB 1.320 64.341 63.200 -0.299 0.000 0.944 1225 S HN 0.303 nan 8.310 nan 0.000 0.536 1226 I N -2.180 118.116 120.570 -0.456 0.000 3.095 1226 I HA 0.753 4.918 4.170 -0.008 0.000 0.310 1226 I C -2.035 173.727 176.117 -0.591 0.000 1.196 1226 I CA -1.501 59.565 61.300 -0.389 0.000 0.985 1226 I CB 1.853 39.717 38.000 -0.227 0.000 1.250 1226 I HN 0.623 nan 8.210 nan 0.000 0.446 1227 Y N 2.698 122.973 120.300 -0.042 0.000 2.470 1227 Y HA 0.624 5.169 4.550 -0.007 0.000 0.341 1227 Y C -0.591 175.298 175.900 -0.018 0.000 1.021 1227 Y CA -0.701 57.392 58.100 -0.011 0.000 1.025 1227 Y CB 2.186 40.632 38.460 -0.025 0.000 1.266 1227 Y HN 0.384 nan 8.280 nan 0.000 0.448 1228 I N 5.588 126.291 120.570 0.223 0.000 2.321 1228 I HA 0.474 4.640 4.170 -0.008 0.000 0.291 1228 I C -0.128 176.138 176.117 0.249 0.000 0.998 1228 I CA -0.575 60.819 61.300 0.157 0.000 1.227 1228 I CB 0.673 38.830 38.000 0.261 0.000 1.368 1228 I HN 0.535 nan 8.210 nan 0.000 0.466 1229 I N 2.087 122.645 120.570 -0.021 0.000 3.133 1229 I HA 0.642 4.807 4.170 -0.008 0.000 0.311 1229 I C -0.490 175.487 176.117 -0.232 0.000 1.072 1229 I CA -0.732 60.536 61.300 -0.054 0.000 1.015 1229 I CB 1.777 39.691 38.000 -0.144 0.000 1.233 1229 I HN 0.499 nan 8.210 nan 0.000 0.473 1230 D N 1.676 121.962 120.400 -0.190 0.000 3.515 1230 D HA -0.201 4.434 4.640 -0.008 0.000 0.247 1230 D C -1.230 174.777 176.300 -0.488 0.000 1.084 1230 D CA 0.751 54.602 54.000 -0.248 0.000 1.030 1230 D CB -0.730 39.923 40.800 -0.245 0.000 0.946 1230 D HN 0.731 nan 8.370 nan 0.000 0.420 1231 W N 1.737 122.963 121.300 -0.124 0.000 3.015 1231 W HA 0.281 4.937 4.660 -0.008 0.000 0.429 1231 W C 1.472 177.913 176.519 -0.130 0.000 0.976 1231 W CA -0.544 56.705 57.345 -0.159 0.000 2.086 1231 W CB 0.554 29.985 29.460 -0.048 0.000 1.125 1231 W HN 0.073 nan 8.180 nan 0.000 0.721 1232 D N 0.341 120.722 120.400 -0.032 0.000 2.277 1232 D HA -0.057 4.578 4.640 -0.008 0.000 0.208 1232 D C 0.639 176.914 176.300 -0.041 0.000 0.962 1232 D CA 1.169 55.159 54.000 -0.016 0.000 0.865 1232 D CB 0.267 41.044 40.800 -0.039 0.000 0.939 1232 D HN 0.337 nan 8.370 nan 0.000 0.510 1233 E N 0.795 120.926 120.200 -0.115 0.000 4.044 1233 E HA 0.156 4.501 4.350 -0.008 0.000 0.216 1233 E C -2.432 174.103 176.600 -0.108 0.000 1.104 1233 E CA -1.209 55.135 56.400 -0.093 0.000 1.383 1233 E CB 1.865 31.503 29.700 -0.103 0.000 1.195 1233 E HN 0.225 nan 8.360 nan 0.000 0.442 1234 P HA 0.182 nan 4.420 nan 0.000 0.275 1234 P C -0.047 177.279 177.300 0.042 0.000 1.266 1234 P CA -0.197 62.918 63.100 0.026 0.000 0.793 1234 P CB 0.947 32.787 31.700 0.234 0.000 1.074 1235 M N -1.468 118.167 119.600 0.058 0.000 3.008 1235 M HA 0.512 4.988 4.480 -0.008 0.000 0.271 1235 M C -1.865 174.463 176.300 0.048 0.000 1.265 1235 M CA -1.099 54.226 55.300 0.042 0.000 0.817 1235 M CB 1.484 34.084 32.600 0.001 0.000 1.638 1235 M HN -0.029 nan 8.290 nan 0.000 0.479 1236 L N 1.570 122.815 121.223 0.036 0.000 2.287 1236 L HA 0.969 5.304 4.340 -0.008 0.000 0.287 1236 L C -0.426 176.316 176.870 -0.214 0.000 1.022 1236 L CA -0.364 54.500 54.840 0.040 0.000 0.814 1236 L CB 1.456 43.623 42.059 0.179 0.000 1.217 1236 L HN 0.955 nan 8.230 nan 0.000 0.420 1237 A N 4.836 127.434 122.820 -0.370 0.000 2.540 1237 A HA 0.773 5.088 4.320 -0.008 0.000 0.291 1237 A C -2.968 174.375 177.584 -0.401 0.000 1.083 1237 A CA -1.206 50.375 52.037 -0.761 0.000 0.650 1237 A CB 1.363 20.150 19.000 -0.355 0.000 1.292 1237 A HN 0.379 nan 8.150 nan 0.000 0.435 1238 P HA 0.116 nan 4.420 nan 0.000 0.269 1238 P C 0.466 177.762 177.300 -0.007 0.000 1.215 1238 P CA 0.041 63.177 63.100 0.060 0.000 0.780 1238 P CB 0.533 32.374 31.700 0.235 0.000 0.898 1239 K N 1.814 122.194 120.400 -0.034 0.000 2.211 1239 K HA -0.209 4.106 4.320 -0.008 0.000 0.204 1239 K C 0.859 177.418 176.600 -0.069 0.000 1.047 1239 K CA 1.721 57.876 56.287 -0.219 0.000 0.935 1239 K CB -0.434 31.987 32.500 -0.131 0.000 0.728 1239 K HN 0.230 nan 8.250 nan 0.000 0.452 1240 E N 1.060 121.308 120.200 0.079 0.000 2.401 1240 E HA -0.161 4.184 4.350 -0.008 0.000 0.199 1240 E C 1.789 178.384 176.600 -0.008 0.000 1.023 1240 E CA 0.832 57.313 56.400 0.135 0.000 0.859 1240 E CB -0.118 29.744 29.700 0.270 0.000 0.780 1240 E HN 0.328 nan 8.360 nan 0.000 0.523 1241 R N 0.971 121.317 120.500 -0.257 0.000 2.105 1241 R HA -0.143 4.192 4.340 -0.008 0.000 0.239 1241 R C 0.963 177.125 176.300 -0.230 0.000 1.135 1241 R CA 1.777 57.400 56.100 -0.796 0.000 0.967 1241 R CB -0.173 29.771 30.300 -0.594 0.000 0.861 1241 R HN 0.086 nan 8.270 nan 0.000 0.442 1242 D N -0.633 119.773 120.400 0.010 0.000 2.323 1242 D HA 0.050 4.686 4.640 -0.008 0.000 0.218 1242 D C 1.811 178.246 176.300 0.225 0.000 0.973 1242 D CA 0.786 54.936 54.000 0.250 0.000 0.890 1242 D CB -0.002 41.023 40.800 0.376 0.000 1.011 1242 D HN 0.204 nan 8.370 nan 0.000 0.499 1243 L N 1.137 122.419 121.223 0.100 0.000 2.265 1243 L HA -0.106 4.229 4.340 -0.008 0.000 0.215 1243 L C 2.449 179.291 176.870 -0.046 0.000 1.117 1243 L CA 0.664 55.489 54.840 -0.024 0.000 0.782 1243 L CB -0.630 41.447 42.059 0.030 0.000 0.914 1243 L HN 0.116 nan 8.230 nan 0.000 0.441 1244 M N -2.153 117.410 119.600 -0.061 0.000 2.346 1244 M HA -0.181 4.294 4.480 -0.008 0.000 0.263 1244 M C 1.728 177.867 176.300 -0.269 0.000 1.064 1244 M CA 1.953 57.151 55.300 -0.170 0.000 1.083 1244 M CB -0.770 31.680 32.600 -0.250 0.000 1.399 1244 M HN -0.057 nan 8.290 nan 0.000 0.435 1245 F N 1.301 121.235 119.950 -0.027 0.000 2.325 1245 F HA 0.156 4.678 4.527 -0.008 0.000 0.299 1245 F C 0.902 176.774 175.800 0.119 0.000 1.090 1245 F CA 0.119 58.161 58.000 0.070 0.000 1.392 1245 F CB -0.090 38.983 39.000 0.121 0.000 1.053 1245 F HN 0.062 nan 8.300 nan 0.000 0.521 1246 I N 1.200 121.768 120.570 -0.002 0.000 2.494 1246 I HA 0.155 4.320 4.170 -0.008 0.000 0.289 1246 I C 1.394 177.425 176.117 -0.143 0.000 1.106 1246 I CA 0.136 61.282 61.300 -0.255 0.000 1.369 1246 I CB -0.475 37.045 38.000 -0.800 0.000 1.410 1246 I HN 0.420 nan 8.210 nan 0.000 0.523 1247 G N 5.100 113.846 108.800 -0.090 0.000 2.179 1247 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.260 1247 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.260 1247 G C 1.045 175.938 174.900 -0.012 0.000 0.977 1247 G CA 0.260 45.313 45.100 -0.078 0.000 0.641 1247 G HN 0.844 nan 8.290 nan 0.000 0.533 1248 G N -0.070 108.756 108.800 0.043 0.000 2.572 1248 G HA2 0.451 4.406 3.960 -0.008 0.000 0.216 1248 G HA3 0.451 4.406 3.960 -0.008 0.000 0.216 1248 G C 1.803 176.700 174.900 -0.005 0.000 1.133 1248 G CA 1.716 46.803 45.100 -0.022 0.000 0.791 1248 G HN 2.042 nan 8.290 nan 0.000 0.538 1249 G N -0.960 107.896 108.800 0.092 0.000 2.148 1249 G HA2 -0.256 3.699 3.960 -0.008 0.000 0.254 1249 G HA3 -0.256 3.699 3.960 -0.008 0.000 0.254 1249 G C 0.336 175.265 174.900 0.049 0.000 0.981 1249 G CA 0.155 45.295 45.100 0.066 0.000 0.670 1249 G HN 0.761 nan 8.290 nan 0.000 0.528 1250 V N 0.444 120.410 119.914 0.085 0.000 2.540 1250 V HA 0.428 4.543 4.120 -0.008 0.000 0.297 1250 V C 1.891 178.032 176.094 0.079 0.000 1.024 1250 V CA 1.593 63.921 62.300 0.047 0.000 1.105 1250 V CB 0.593 32.490 31.823 0.123 0.000 0.938 1250 V HN 1.985 nan 8.190 nan 0.000 0.482 1251 G N 4.555 113.310 108.800 -0.075 0.000 2.143 1251 G HA2 -0.313 3.642 3.960 -0.008 0.000 0.248 1251 G HA3 -0.313 3.642 3.960 -0.008 0.000 0.248 1251 G C 0.560 175.392 174.900 -0.112 0.000 0.991 1251 G CA 0.303 45.252 45.100 -0.252 0.000 0.689 1251 G HN 1.034 nan 8.290 nan 0.000 0.522 1252 N N -2.145 116.539 118.700 -0.028 0.000 2.747 1252 N HA -0.206 4.529 4.740 -0.008 0.000 0.249 1252 N C 0.333 175.897 175.510 0.090 0.000 1.107 1252 N CA 1.892 54.949 53.050 0.011 0.000 0.707 1252 N CB -1.238 37.233 38.487 -0.028 0.000 1.054 1252 N HN 1.906 nan 8.380 nan 0.000 0.555 1253 V N -5.579 114.438 119.914 0.171 0.000 3.165 1253 V HA 0.732 4.847 4.120 -0.008 0.000 0.309 1253 V C -0.164 176.183 176.094 0.422 0.000 1.267 1253 V CA -0.503 61.968 62.300 0.285 0.000 1.067 1253 V CB 1.146 33.171 31.823 0.336 0.000 1.082 1253 V HN 0.277 nan 8.190 nan 0.000 0.451 1254 W N 2.092 123.488 121.300 0.160 0.000 5.721 1254 W HA -0.117 4.539 4.660 -0.007 0.000 0.406 1254 W C 0.471 176.982 176.519 -0.012 0.000 1.576 1254 W CA 0.912 58.339 57.345 0.136 0.000 0.977 1254 W CB -1.982 27.605 29.460 0.211 0.000 2.771 1254 W HN 1.151 nan 8.180 nan 0.000 1.435 1255 N N -0.627 118.138 118.700 0.108 0.000 2.307 1255 N HA 0.138 4.873 4.740 -0.008 0.000 0.248 1255 N C -0.252 175.210 175.510 -0.080 0.000 1.322 1255 N CA -0.479 52.576 53.050 0.009 0.000 0.861 1255 N CB 0.326 38.835 38.487 0.037 0.000 1.303 1255 N HN 0.066 nan 8.380 nan 0.000 0.498 1256 K N 0.566 120.851 120.400 -0.192 0.000 2.182 1256 K HA 0.373 4.689 4.320 -0.008 0.000 0.262 1256 K C -2.011 174.349 176.600 -0.400 0.000 0.957 1256 K CA -2.023 54.102 56.287 -0.271 0.000 0.842 1256 K CB 2.258 34.561 32.500 -0.329 0.000 1.099 1256 K HN -0.240 nan 8.250 nan 0.000 0.438 1257 P HA -0.256 nan 4.420 nan 0.000 0.216 1257 P C 1.059 178.144 177.300 -0.358 0.000 1.153 1257 P CA 1.441 64.398 63.100 -0.239 0.000 0.858 1257 P CB -0.026 31.602 31.700 -0.119 0.000 0.789 1258 H N -0.364 118.464 119.070 -0.402 0.000 2.423 1258 H HA 0.016 4.567 4.556 -0.008 0.000 0.297 1258 H C 1.379 176.092 175.328 -1.026 0.000 1.075 1258 H CA 1.148 56.785 56.048 -0.685 0.000 1.342 1258 H CB -0.712 28.655 29.762 -0.658 0.000 1.395 1258 H HN 0.213 nan 8.280 nan 0.000 0.530 1259 E N 0.875 120.209 120.200 -1.443 0.000 2.106 1259 E HA -0.035 4.310 4.350 -0.008 0.000 0.192 1259 E C 2.432 178.357 176.600 -1.125 0.000 0.984 1259 E CA 0.915 56.329 56.400 -1.643 0.000 0.806 1259 E CB 0.107 28.514 29.700 -2.155 0.000 0.750 1259 E HN 0.479 nan 8.360 nan 0.000 0.458 1260 I N 1.177 121.311 120.570 -0.728 0.000 2.179 1260 I HA -0.312 3.853 4.170 -0.008 0.000 0.242 1260 I C 2.797 178.896 176.117 -0.030 0.000 1.088 1260 I CA 1.228 62.342 61.300 -0.309 0.000 1.357 1260 I CB -0.238 37.660 38.000 -0.171 0.000 1.051 1260 I HN 0.130 nan 8.210 nan 0.000 0.409 1261 Q N 0.286 119.999 119.800 -0.145 0.000 2.061 1261 Q HA -0.242 4.093 4.340 -0.008 0.000 0.204 1261 Q C 2.348 178.456 176.000 0.179 0.000 0.984 1261 Q CA 1.927 57.742 55.803 0.020 0.000 0.846 1261 Q CB -0.088 28.603 28.738 -0.077 0.000 0.902 1261 Q HN 0.433 nan 8.270 nan 0.000 0.421 1262 Y N -0.464 119.831 120.300 -0.008 0.000 2.181 1262 Y HA -0.201 4.345 4.550 -0.006 0.000 0.288 1262 Y C 2.009 177.945 175.900 0.059 0.000 1.146 1262 Y CA 0.711 58.832 58.100 0.034 0.000 1.164 1262 Y CB -1.174 37.316 38.460 0.051 0.000 0.982 1262 Y HN 0.254 nan 8.280 nan 0.000 0.515 1263 F N -0.317 119.658 119.950 0.041 0.000 2.095 1263 F HA -0.306 4.218 4.527 -0.005 0.000 0.298 1263 F C 2.023 177.764 175.800 -0.099 0.000 1.104 1263 F CA 1.654 59.623 58.000 -0.051 0.000 1.232 1263 F CB -0.862 37.968 39.000 -0.284 0.000 0.987 1263 F HN -0.005 nan 8.300 nan 0.000 0.475 1264 Y N 0.618 121.044 120.300 0.209 0.000 2.421 1264 Y HA -0.130 4.415 4.550 -0.009 0.000 0.292 1264 Y C 2.350 178.295 175.900 0.075 0.000 1.136 1264 Y CA 1.436 59.627 58.100 0.152 0.000 1.255 1264 Y CB -0.499 38.079 38.460 0.197 0.000 0.991 1264 Y HN 0.198 nan 8.280 nan 0.000 0.552 1265 E N -0.605 119.700 120.200 0.176 0.000 2.106 1265 E HA -0.155 4.190 4.350 -0.008 0.000 0.192 1265 E C 2.434 179.048 176.600 0.022 0.000 0.984 1265 E CA 0.951 57.418 56.400 0.110 0.000 0.806 1265 E CB -0.315 29.454 29.700 0.116 0.000 0.750 1265 E HN 0.565 nan 8.360 nan 0.000 0.458 1266 G N 0.060 108.825 108.800 -0.058 0.000 2.411 1266 G HA2 -0.245 3.710 3.960 -0.008 0.000 0.213 1266 G HA3 -0.245 3.710 3.960 -0.008 0.000 0.213 1266 G C 1.318 176.118 174.900 -0.168 0.000 1.166 1266 G CA 0.156 45.178 45.100 -0.131 0.000 0.802 1266 G HN 0.210 nan 8.290 nan 0.000 0.533 1267 Y N 1.305 121.348 120.300 -0.428 0.000 2.224 1267 Y HA 0.083 4.629 4.550 -0.006 0.000 0.289 1267 Y C 2.401 178.253 175.900 -0.080 0.000 1.146 1267 Y CA 1.680 59.575 58.100 -0.341 0.000 1.182 1267 Y CB -0.006 38.184 38.460 -0.450 0.000 0.983 1267 Y HN 0.357 nan 8.280 nan 0.000 0.524 1268 G N -0.264 108.580 108.800 0.075 0.000 2.217 1268 G HA2 -0.292 3.663 3.960 -0.008 0.000 0.246 1268 G HA3 -0.292 3.663 3.960 -0.008 0.000 0.246 1268 G C -0.022 174.940 174.900 0.104 0.000 0.990 1268 G CA 0.394 45.520 45.100 0.043 0.000 0.627 1268 G HN 0.604 nan 8.290 nan 0.000 0.522 1269 E N -0.561 119.778 120.200 0.232 0.000 2.356 1269 E HA 0.682 5.027 4.350 -0.008 0.000 0.275 1269 E C 0.384 177.202 176.600 0.363 0.000 0.904 1269 E CA -0.822 55.717 56.400 0.232 0.000 0.757 1269 E CB 1.216 31.022 29.700 0.176 0.000 1.232 1269 E HN 0.739 nan 8.360 nan 0.000 0.442 1270 I N -1.204 119.483 120.570 0.195 0.000 3.707 1270 I HA 0.408 4.573 4.170 -0.008 0.000 0.330 1270 I C -0.702 175.442 176.117 0.045 0.000 1.572 1270 I CA -0.818 60.525 61.300 0.072 0.000 1.104 1270 I CB -0.107 37.862 38.000 -0.052 0.000 1.240 1270 I HN 0.249 nan 8.210 nan 0.000 0.475 1271 N N 1.738 120.511 118.700 0.122 0.000 3.124 1271 N HA 0.266 5.001 4.740 -0.008 0.000 0.284 1271 N C -0.668 174.913 175.510 0.118 0.000 1.209 1271 N CA -0.116 52.992 53.050 0.096 0.000 1.149 1271 N CB 0.939 39.488 38.487 0.103 0.000 1.434 1271 N HN 0.177 nan 8.380 nan 0.000 0.529 1272 V N 0.699 120.657 119.914 0.073 0.000 2.407 1272 V HA 0.087 4.202 4.120 -0.008 0.000 0.278 1272 V C 0.303 176.438 176.094 0.069 0.000 1.037 1272 V CA -0.783 61.569 62.300 0.086 0.000 0.900 1272 V CB 1.427 33.270 31.823 0.034 0.000 0.983 1272 V HN 0.454 nan 8.190 nan 0.000 0.459 1273 D N 4.346 124.804 120.400 0.097 0.000 2.359 1273 D HA 0.108 4.743 4.640 -0.008 0.000 0.250 1273 D C 1.074 177.424 176.300 0.084 0.000 1.264 1273 D CA 0.007 54.059 54.000 0.086 0.000 0.911 1273 D CB 0.918 41.781 40.800 0.105 0.000 1.056 1273 D HN 0.498 nan 8.370 nan 0.000 0.499 1274 K N 1.522 121.957 120.400 0.057 0.000 2.209 1274 K HA -0.083 4.233 4.320 -0.008 0.000 0.204 1274 K C 1.747 178.390 176.600 0.073 0.000 1.048 1274 K CA 0.982 57.303 56.287 0.057 0.000 0.940 1274 K CB 0.237 32.758 32.500 0.034 0.000 0.729 1274 K HN 0.360 nan 8.250 nan 0.000 0.451 1275 T N 1.674 116.264 114.554 0.060 0.000 2.737 1275 T HA -0.050 4.296 4.350 -0.008 0.000 0.265 1275 T C 1.891 176.646 174.700 0.092 0.000 1.038 1275 T CA 0.998 63.129 62.100 0.053 0.000 1.144 1275 T CB -0.105 68.770 68.868 0.012 0.000 0.866 1275 T HN 0.138 nan 8.240 nan 0.000 0.434 1276 I N 0.508 121.142 120.570 0.106 0.000 2.315 1276 I HA -0.088 4.078 4.170 -0.008 0.000 0.248 1276 I C 2.313 178.592 176.117 0.270 0.000 1.117 1276 I CA 0.758 62.157 61.300 0.165 0.000 1.404 1276 I CB -0.358 37.762 38.000 0.201 0.000 1.071 1276 I HN 0.148 nan 8.210 nan 0.000 0.419 1277 L N 0.423 121.780 121.223 0.223 0.000 2.046 1277 L HA -0.191 4.144 4.340 -0.008 0.000 0.208 1277 L C 2.618 179.598 176.870 0.183 0.000 1.077 1277 L CA 1.840 56.806 54.840 0.210 0.000 0.747 1277 L CB -0.390 41.744 42.059 0.126 0.000 0.896 1277 L HN 0.076 nan 8.230 nan 0.000 0.432 1278 S N -1.744 114.058 115.700 0.171 0.000 2.383 1278 S HA -0.213 4.252 4.470 -0.008 0.000 0.227 1278 S C 1.797 176.555 174.600 0.264 0.000 1.026 1278 S CA 1.206 59.534 58.200 0.214 0.000 0.981 1278 S CB -0.606 62.703 63.200 0.182 0.000 0.818 1278 S HN 0.607 nan 8.310 nan 0.000 0.472 1279 Y N 1.480 121.821 120.300 0.068 0.000 2.097 1279 Y HA -0.272 4.273 4.550 -0.008 0.000 0.282 1279 Y C 1.942 177.863 175.900 0.035 0.000 1.152 1279 Y CA 1.474 59.569 58.100 -0.009 0.000 1.136 1279 Y CB -0.779 37.590 38.460 -0.152 0.000 0.975 1279 Y HN 0.215 nan 8.280 nan 0.000 0.498 1280 Y N 0.381 120.638 120.300 -0.072 0.000 2.242 1280 Y HA -0.144 4.401 4.550 -0.008 0.000 0.291 1280 Y C 2.676 178.422 175.900 -0.257 0.000 1.137 1280 Y CA 1.778 59.737 58.100 -0.236 0.000 1.181 1280 Y CB -0.568 37.850 38.460 -0.070 0.000 0.989 1280 Y HN 0.064 nan 8.280 nan 0.000 0.527 1281 R N -1.047 119.442 120.500 -0.019 0.000 2.081 1281 R HA -0.178 4.157 4.340 -0.008 0.000 0.235 1281 R C 1.839 178.014 176.300 -0.209 0.000 1.131 1281 R CA 1.846 57.849 56.100 -0.161 0.000 0.960 1281 R CB -0.465 29.735 30.300 -0.166 0.000 0.856 1281 R HN 0.460 nan 8.270 nan 0.000 0.436 1282 H N -0.454 118.531 119.070 -0.140 0.000 2.363 1282 H HA -0.069 4.482 4.556 -0.008 0.000 0.301 1282 H C 1.983 177.215 175.328 -0.160 0.000 1.074 1282 H CA 1.395 57.375 56.048 -0.113 0.000 1.354 1282 H CB 0.008 29.756 29.762 -0.024 0.000 1.397 1282 H HN 0.117 nan 8.280 nan 0.000 0.516 1283 E N 1.254 121.348 120.200 -0.177 0.000 2.110 1283 E HA -0.168 4.177 4.350 -0.008 0.000 0.193 1283 E C 2.283 178.793 176.600 -0.150 0.000 0.988 1283 E CA 1.100 57.358 56.400 -0.236 0.000 0.804 1283 E CB -0.006 29.311 29.700 -0.638 0.000 0.745 1283 E HN 0.308 nan 8.360 nan 0.000 0.458 1284 R N -0.103 120.302 120.500 -0.159 0.000 2.096 1284 R HA -0.085 4.250 4.340 -0.008 0.000 0.235 1284 R C 2.318 178.512 176.300 -0.176 0.000 1.127 1284 R CA 1.606 57.606 56.100 -0.166 0.000 0.968 1284 R CB -0.308 29.889 30.300 -0.172 0.000 0.861 1284 R HN 0.297 nan 8.270 nan 0.000 0.440 1285 I N -0.062 120.414 120.570 -0.157 0.000 2.252 1285 I HA -0.235 3.930 4.170 -0.008 0.000 0.245 1285 I C 2.197 178.289 176.117 -0.041 0.000 1.102 1285 I CA 0.799 62.022 61.300 -0.129 0.000 1.385 1285 I CB -0.152 37.732 38.000 -0.194 0.000 1.064 1285 I HN 0.016 nan 8.210 nan 0.000 0.414 1286 V N 0.943 120.853 119.914 -0.006 0.000 2.287 1286 V HA -0.329 3.786 4.120 -0.008 0.000 0.248 1286 V C 2.528 178.647 176.094 0.041 0.000 1.053 1286 V CA 2.318 64.665 62.300 0.078 0.000 1.027 1286 V CB -0.652 31.236 31.823 0.109 0.000 0.646 1286 V HN 0.515 nan 8.190 nan 0.000 0.447 1287 E N -0.098 120.030 120.200 -0.119 0.000 2.077 1287 E HA -0.279 4.066 4.350 -0.008 0.000 0.193 1287 E C 1.863 178.228 176.600 -0.392 0.000 0.989 1287 E CA 1.689 57.839 56.400 -0.418 0.000 0.800 1287 E CB -0.115 29.103 29.700 -0.803 0.000 0.746 1287 E HN 0.587 nan 8.360 nan 0.000 0.452 1288 D N 0.342 120.539 120.400 -0.339 0.000 2.117 1288 D HA -0.132 4.503 4.640 -0.008 0.000 0.197 1288 D C 2.038 178.132 176.300 -0.344 0.000 0.987 1288 D CA 0.927 54.622 54.000 -0.509 0.000 0.829 1288 D CB -0.152 40.424 40.800 -0.373 0.000 0.961 1288 D HN 0.320 nan 8.370 nan 0.000 0.460 1289 I N 1.047 121.651 120.570 0.056 0.000 2.226 1289 I HA -0.265 3.900 4.170 -0.008 0.000 0.245 1289 I C 2.449 178.777 176.117 0.353 0.000 1.100 1289 I CA 0.977 62.472 61.300 0.326 0.000 1.374 1289 I CB -0.192 38.095 38.000 0.478 0.000 1.057 1289 I HN -0.073 nan 8.210 nan 0.000 0.413 1290 A N 0.413 123.392 122.820 0.264 0.000 1.877 1290 A HA -0.154 4.161 4.320 -0.008 0.000 0.216 1290 A C 2.437 180.205 177.584 0.307 0.000 1.186 1290 A CA 1.819 54.059 52.037 0.338 0.000 0.620 1290 A CB -0.953 18.279 19.000 0.387 0.000 0.822 1290 A HN 0.232 nan 8.150 nan 0.000 0.443 1291 V N -1.262 118.690 119.914 0.064 0.000 2.307 1291 V HA -0.283 3.832 4.120 -0.008 0.000 0.245 1291 V C 2.368 178.508 176.094 0.076 0.000 1.045 1291 V CA 1.907 64.210 62.300 0.006 0.000 1.024 1291 V CB -1.085 30.599 31.823 -0.232 0.000 0.651 1291 V HN 0.718 nan 8.190 nan 0.000 0.449 1292 Y N 0.708 121.046 120.300 0.064 0.000 2.200 1292 Y HA -0.117 4.428 4.550 -0.008 0.000 0.290 1292 Y C 2.626 178.396 175.900 -0.216 0.000 1.137 1292 Y CA 0.663 58.760 58.100 -0.007 0.000 1.163 1292 Y CB -0.712 37.794 38.460 0.076 0.000 0.988 1292 Y HN 0.345 nan 8.280 nan 0.000 0.518 1293 G N -0.155 108.594 108.800 -0.085 0.000 2.418 1293 G HA2 -0.249 3.707 3.960 -0.008 0.000 0.217 1293 G HA3 -0.249 3.707 3.960 -0.008 0.000 0.217 1293 G C 1.406 175.942 174.900 -0.607 0.000 1.158 1293 G CA 0.770 45.433 45.100 -0.728 0.000 0.771 1293 G HN 0.376 nan 8.290 nan 0.000 0.545 1294 Q N -0.297 119.478 119.800 -0.041 0.000 2.124 1294 Q HA -0.111 4.224 4.340 -0.008 0.000 0.202 1294 Q C 2.232 178.176 176.000 -0.094 0.000 0.977 1294 Q CA 1.323 57.128 55.803 0.004 0.000 0.850 1294 Q CB -0.139 28.695 28.738 0.160 0.000 0.901 1294 Q HN 0.441 nan 8.270 nan 0.000 0.429 1295 D N 0.473 120.833 120.400 -0.067 0.000 2.117 1295 D HA -0.124 4.511 4.640 -0.008 0.000 0.197 1295 D C 1.770 177.983 176.300 -0.146 0.000 0.987 1295 D CA 0.948 54.916 54.000 -0.053 0.000 0.829 1295 D CB -0.014 40.805 40.800 0.031 0.000 0.961 1295 D HN 0.118 nan 8.370 nan 0.000 0.460 1296 L N -0.269 120.779 121.223 -0.291 0.000 2.027 1296 L HA -0.053 4.283 4.340 -0.008 0.000 0.206 1296 L C 2.349 179.003 176.870 -0.361 0.000 1.074 1296 L CA 0.641 55.263 54.840 -0.364 0.000 0.745 1296 L CB -0.276 41.424 42.059 -0.597 0.000 0.898 1296 L HN 0.097 nan 8.230 nan 0.000 0.433 1297 L N -0.776 120.162 121.223 -0.476 0.000 2.622 1297 L HA -0.092 4.243 4.340 -0.008 0.000 0.233 1297 L C 2.568 179.336 176.870 -0.170 0.000 1.156 1297 L CA 0.372 55.023 54.840 -0.316 0.000 0.866 1297 L CB -0.417 41.420 42.059 -0.370 0.000 0.980 1297 L HN 0.262 nan 8.230 nan 0.000 0.448 1298 S N 0.582 116.195 115.700 -0.144 0.000 2.423 1298 S HA -0.162 4.303 4.470 -0.008 0.000 0.231 1298 S C 1.393 175.950 174.600 -0.072 0.000 1.014 1298 S CA 0.573 58.724 58.200 -0.081 0.000 0.965 1298 S CB -0.104 63.059 63.200 -0.060 0.000 0.785 1298 S HN 0.516 nan 8.310 nan 0.000 0.495 1299 R N 0.556 121.002 120.500 -0.089 0.000 3.863 1299 R HA -0.134 4.202 4.340 -0.008 0.000 0.313 1299 R C -0.578 175.689 176.300 -0.054 0.000 1.202 1299 R CA 0.788 56.844 56.100 -0.073 0.000 0.852 1299 R CB -2.486 27.774 30.300 -0.066 0.000 1.292 1299 R HN 0.435 nan 8.270 nan 0.000 0.519 1300 N N 1.305 119.975 118.700 -0.050 0.000 2.482 1300 N HA 0.032 4.768 4.740 -0.008 0.000 0.242 1300 N C 0.774 176.263 175.510 -0.034 0.000 1.100 1300 N CA 0.223 53.252 53.050 -0.035 0.000 0.946 1300 N CB 1.192 39.662 38.487 -0.027 0.000 1.227 1300 N HN 0.202 nan 8.380 nan 0.000 0.508 1301 Q N 2.868 122.648 119.800 -0.033 0.000 2.226 1301 Q HA -0.111 4.224 4.340 -0.008 0.000 0.204 1301 Q C 1.928 177.915 176.000 -0.023 0.000 0.975 1301 Q CA 2.090 57.874 55.803 -0.031 0.000 0.866 1301 Q CB -0.267 28.454 28.738 -0.028 0.000 0.915 1301 Q HN 0.783 nan 8.270 nan 0.000 0.440 1302 N N 0.378 119.067 118.700 -0.018 0.000 2.396 1302 N HA -0.105 4.630 4.740 -0.008 0.000 0.180 1302 N C 0.608 176.112 175.510 -0.010 0.000 1.028 1302 N CA 0.817 53.860 53.050 -0.012 0.000 0.893 1302 N CB -0.720 37.763 38.487 -0.008 0.000 0.967 1302 N HN 0.429 nan 8.380 nan 0.000 0.440 1303 N N 0.457 119.149 118.700 -0.013 0.000 2.402 1303 N HA 0.209 4.944 4.740 -0.008 0.000 0.259 1303 N C 1.177 176.680 175.510 -0.012 0.000 1.167 1303 N CA 0.379 53.424 53.050 -0.009 0.000 0.949 1303 N CB 0.555 39.036 38.487 -0.010 0.000 1.212 1303 N HN 0.565 nan 8.380 nan 0.000 0.493 1304 Q N 1.824 121.619 119.800 -0.008 0.000 2.436 1304 Q HA -0.102 4.233 4.340 -0.008 0.000 0.209 1304 Q C 2.010 178.001 176.000 -0.014 0.000 0.965 1304 Q CA 1.436 57.231 55.803 -0.013 0.000 0.910 1304 Q CB -0.597 28.135 28.738 -0.011 0.000 0.980 1304 Q HN 0.876 nan 8.270 nan 0.000 0.491 1305 S N -0.151 115.547 115.700 -0.003 0.000 2.474 1305 S HA -0.162 4.304 4.470 -0.008 0.000 0.235 1305 S C 1.951 176.550 174.600 -0.001 0.000 0.997 1305 S CA 0.796 59.000 58.200 0.007 0.000 0.949 1305 S CB -0.274 62.944 63.200 0.031 0.000 0.766 1305 S HN 0.748 nan 8.310 nan 0.000 0.517 1306 R N 0.178 120.672 120.500 -0.011 0.000 2.105 1306 R HA 0.020 4.356 4.340 -0.008 0.000 0.239 1306 R C 2.255 178.551 176.300 -0.007 0.000 1.135 1306 R CA 1.381 57.471 56.100 -0.017 0.000 0.967 1306 R CB -0.669 29.608 30.300 -0.038 0.000 0.861 1306 R HN 0.385 nan 8.270 nan 0.000 0.442 1307 L N 1.473 122.683 121.223 -0.022 0.000 2.046 1307 L HA -0.156 4.179 4.340 -0.008 0.000 0.208 1307 L C 1.936 178.765 176.870 -0.068 0.000 1.077 1307 L CA 1.835 56.666 54.840 -0.014 0.000 0.747 1307 L CB -0.265 41.773 42.059 -0.035 0.000 0.896 1307 L HN 0.059 nan 8.230 nan 0.000 0.432 1308 E N -0.642 119.478 120.200 -0.134 0.000 2.072 1308 E HA -0.146 4.199 4.350 -0.008 0.000 0.191 1308 E C 2.269 178.646 176.600 -0.372 0.000 0.985 1308 E CA 1.397 57.609 56.400 -0.313 0.000 0.801 1308 E CB -0.626 28.965 29.700 -0.180 0.000 0.750 1308 E HN 0.467 nan 8.360 nan 0.000 0.452 1309 S N 0.968 116.567 115.700 -0.169 0.000 2.359 1309 S HA -0.144 4.321 4.470 -0.008 0.000 0.224 1309 S C 1.661 176.145 174.600 -0.193 0.000 1.035 1309 S CA 1.077 59.123 58.200 -0.257 0.000 1.018 1309 S CB -0.406 62.800 63.200 0.010 0.000 0.876 1309 S HN 0.254 nan 8.310 nan 0.000 0.448 1310 F N 2.548 122.412 119.950 -0.144 0.000 2.134 1310 F HA -0.049 4.473 4.527 -0.008 0.000 0.299 1310 F C 2.192 177.919 175.800 -0.122 0.000 1.097 1310 F CA 1.529 59.520 58.000 -0.014 0.000 1.264 1310 F CB -0.403 38.597 39.000 -0.000 0.000 1.001 1310 F HN 0.045 nan 8.300 nan 0.000 0.479 1311 K N -0.614 119.583 120.400 -0.339 0.000 2.009 1311 K HA -0.247 4.069 4.320 -0.008 0.000 0.210 1311 K C 2.259 178.577 176.600 -0.469 0.000 1.049 1311 K CA 2.134 58.122 56.287 -0.499 0.000 0.929 1311 K CB -0.750 31.434 32.500 -0.527 0.000 0.714 1311 K HN 0.401 nan 8.250 nan 0.000 0.440 1312 Y N -0.523 119.542 120.300 -0.391 0.000 2.224 1312 Y HA -0.233 4.312 4.550 -0.008 0.000 0.289 1312 Y C 2.254 178.038 175.900 -0.192 0.000 1.146 1312 Y CA 0.614 58.486 58.100 -0.380 0.000 1.182 1312 Y CB -0.202 37.875 38.460 -0.637 0.000 0.983 1312 Y HN 0.162 nan 8.280 nan 0.000 0.524 1313 F N 1.614 121.429 119.950 -0.226 0.000 2.069 1313 F HA -0.225 4.297 4.527 -0.008 0.000 0.298 1313 F C 1.979 177.774 175.800 -0.009 0.000 1.113 1313 F CA 1.596 59.657 58.000 0.103 0.000 1.214 1313 F CB -0.527 38.577 39.000 0.172 0.000 0.978 1313 F HN -0.154 nan 8.300 nan 0.000 0.474 1314 K N 0.090 120.099 120.400 -0.652 0.000 2.057 1314 K HA -0.176 4.139 4.320 -0.008 0.000 0.206 1314 K C 2.035 178.482 176.600 -0.254 0.000 1.050 1314 K CA 1.606 57.321 56.287 -0.953 0.000 0.935 1314 K CB -0.412 31.295 32.500 -1.323 0.000 0.715 1314 K HN 0.388 nan 8.250 nan 0.000 0.439 1315 E N 0.831 120.915 120.200 -0.195 0.000 2.130 1315 E HA -0.189 4.156 4.350 -0.008 0.000 0.196 1315 E C 1.955 178.525 176.600 -0.049 0.000 0.998 1315 E CA 1.298 57.642 56.400 -0.093 0.000 0.806 1315 E CB -0.090 29.570 29.700 -0.066 0.000 0.738 1315 E HN 0.304 nan 8.360 nan 0.000 0.459 1316 M N -0.588 118.991 119.600 -0.036 0.000 2.267 1316 M HA -0.151 4.324 4.480 -0.008 0.000 0.263 1316 M C 1.057 177.140 176.300 -0.362 0.000 1.063 1316 M CA 1.240 56.420 55.300 -0.200 0.000 1.090 1316 M CB -0.112 32.339 32.600 -0.249 0.000 1.392 1316 M HN 0.064 nan 8.290 nan 0.000 0.422 1317 F N -0.066 119.831 119.950 -0.088 0.000 2.693 1317 F HA 0.137 4.660 4.527 -0.007 0.000 0.303 1317 F C 0.579 176.349 175.800 -0.050 0.000 1.097 1317 F CA -0.615 57.346 58.000 -0.065 0.000 1.330 1317 F CB -0.342 38.661 39.000 0.006 0.000 1.067 1317 F HN -0.042 nan 8.300 nan 0.000 0.565 1318 D N 1.333 121.768 120.400 0.058 0.000 2.357 1318 D HA 0.110 4.746 4.640 -0.008 0.000 0.242 1318 D C -2.220 174.077 176.300 -0.005 0.000 1.153 1318 D CA -1.584 52.431 54.000 0.025 0.000 0.918 1318 D CB 0.272 41.065 40.800 -0.012 0.000 1.181 1318 D HN -0.086 nan 8.370 nan 0.000 0.435 1319 P HA -0.053 nan 4.420 nan 0.000 0.262 1319 P C 0.411 177.699 177.300 -0.020 0.000 1.182 1319 P CA 0.510 63.607 63.100 -0.005 0.000 0.761 1319 P CB 0.192 31.894 31.700 0.003 0.000 0.795 1320 N N 0.492 119.175 118.700 -0.028 0.000 2.708 1320 N HA -0.272 4.463 4.740 -0.008 0.000 0.251 1320 N C 0.189 175.666 175.510 -0.054 0.000 1.123 1320 N CA 0.088 53.117 53.050 -0.035 0.000 0.739 1320 N CB -0.609 37.869 38.487 -0.015 0.000 1.113 1320 N HN 0.474 nan 8.380 nan 0.000 0.561 1321 N N -0.052 118.597 118.700 -0.085 0.000 2.514 1321 N HA 0.187 4.922 4.740 -0.008 0.000 0.299 1321 N C 1.844 177.249 175.510 -0.175 0.000 1.292 1321 N CA 0.544 53.527 53.050 -0.111 0.000 0.963 1321 N CB 0.896 39.312 38.487 -0.117 0.000 1.124 1321 N HN 0.002 nan 8.380 nan 0.000 0.580 1322 V N -0.551 119.235 119.914 -0.213 0.000 2.469 1322 V HA -0.123 3.993 4.120 -0.008 0.000 0.251 1322 V C 2.212 178.055 176.094 -0.418 0.000 1.064 1322 V CA 1.444 63.580 62.300 -0.274 0.000 1.066 1322 V CB -0.797 30.872 31.823 -0.256 0.000 0.667 1322 V HN 0.373 nan 8.190 nan 0.000 0.461 1323 V N 0.797 120.384 119.914 -0.545 0.000 2.270 1323 V HA -0.206 3.910 4.120 -0.008 0.000 0.245 1323 V C 2.804 178.424 176.094 -0.790 0.000 1.043 1323 V CA 2.431 64.235 62.300 -0.826 0.000 1.014 1323 V CB -0.828 30.406 31.823 -0.982 0.000 0.645 1323 V HN 0.586 nan 8.190 nan 0.000 0.447 1324 E N -0.175 119.766 120.200 -0.431 0.000 2.153 1324 E HA -0.196 4.149 4.350 -0.008 0.000 0.194 1324 E C 2.153 178.666 176.600 -0.146 0.000 0.988 1324 E CA 1.424 57.702 56.400 -0.204 0.000 0.811 1324 E CB -0.179 29.469 29.700 -0.087 0.000 0.746 1324 E HN 0.573 nan 8.360 nan 0.000 0.466 1325 I N 0.905 121.360 120.570 -0.191 0.000 2.286 1325 I HA -0.198 3.967 4.170 -0.008 0.000 0.245 1325 I C 2.550 178.576 176.117 -0.153 0.000 1.104 1325 I CA 0.689 61.908 61.300 -0.134 0.000 1.397 1325 I CB -0.227 37.696 38.000 -0.127 0.000 1.072 1325 I HN 0.051 nan 8.210 nan 0.000 0.417 1326 A N 1.057 123.693 122.820 -0.306 0.000 1.902 1326 A HA -0.200 4.116 4.320 -0.008 0.000 0.217 1326 A C 2.069 179.600 177.584 -0.089 0.000 1.181 1326 A CA 1.556 53.359 52.037 -0.390 0.000 0.623 1326 A CB -0.808 17.687 19.000 -0.841 0.000 0.818 1326 A HN 0.302 nan 8.150 nan 0.000 0.443 1327 F N 0.086 119.956 119.950 -0.134 0.000 2.134 1327 F HA -0.042 4.480 4.527 -0.008 0.000 0.299 1327 F C 2.823 178.640 175.800 0.029 0.000 1.097 1327 F CA 0.362 58.377 58.000 0.026 0.000 1.264 1327 F CB -1.248 37.762 39.000 0.015 0.000 1.001 1327 F HN 0.275 nan 8.300 nan 0.000 0.479 1328 A N -0.499 122.436 122.820 0.192 0.000 2.067 1328 A HA -0.109 4.206 4.320 -0.008 0.000 0.219 1328 A C 1.895 179.523 177.584 0.073 0.000 1.158 1328 A CA 1.828 53.926 52.037 0.102 0.000 0.661 1328 A CB -1.196 17.836 19.000 0.053 0.000 0.801 1328 A HN 0.392 nan 8.150 nan 0.000 0.452 1329 T N -2.615 111.983 114.554 0.074 0.000 3.145 1329 T HA 0.246 4.591 4.350 -0.008 0.000 0.255 1329 T C 0.495 175.253 174.700 0.097 0.000 1.039 1329 T CA 0.015 62.149 62.100 0.057 0.000 0.928 1329 T CB -0.031 68.848 68.868 0.019 0.000 1.029 1329 T HN 0.534 nan 8.240 nan 0.000 0.554 1330 E N 0.000 120.290 120.200 0.149 0.000 2.725 1330 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 1330 E CA 0.000 56.495 56.400 0.158 0.000 0.976 1330 E CB 0.000 29.818 29.700 0.197 0.000 0.812 1330 E HN 0.000 nan 8.360 nan 0.000 0.440