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 1lvu_1_B DATA FIRST_RESID 1002 DATA SEQUENCE QNGYTYEDYQ DTAKWLLSHT EQRPQVAVIC GSGLGGLVNK LTQAQTFDYS DATA SEQUENCE EIPNFPESTV PGHAGRLVFG ILNGRACVMM QGRFHMYEGY PFWKVTFPVR DATA SEQUENCE VFRLLGVETL VVTNAAGGLN PNFEVGDIML IRDHINLPGF SGQNPLRGPN DATA SEQUENCE EERFGVRFPA MSDAYDRDMR QKAHSTWKQM GEQRELQEGT YVMLGGPNFE DATA SEQUENCE TVAECRLLRN LGADAVGMST VPEVIVARHC GLRVFGFSLI TNKVIMDYEX DATA SEQUENCE XXXXXHEEVL EAGKQAAQKL EQFVSLLMAS IPV 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1002 Q C 0.000 175.779 176.000 -0.369 0.000 1.003 1002 Q CA 0.000 55.733 55.803 -0.117 0.000 1.022 1002 Q CB 0.000 28.668 28.738 -0.116 0.000 1.108 1003 N N 1.315 119.800 118.700 -0.359 0.000 2.293 1003 N HA 0.038 4.778 4.740 0.000 0.000 0.253 1003 N C 0.922 175.815 175.510 -1.028 0.000 1.248 1003 N CA 1.655 54.310 53.050 -0.658 0.000 0.845 1003 N CB 0.874 39.285 38.487 -0.127 0.000 1.073 1003 N HN 0.835 nan 8.380 nan 0.000 0.464 1004 G N 2.132 109.713 108.800 -2.032 0.000 2.939 1004 G HA2 -0.005 3.955 3.960 0.000 0.000 0.210 1004 G HA3 -0.005 3.955 3.960 0.000 0.000 0.210 1004 G C -0.214 174.164 174.900 -0.869 0.000 1.160 1004 G CA 0.168 44.286 45.100 -1.636 0.000 0.770 1004 G HN 0.542 nan 8.290 nan 0.000 0.543 1005 Y N -0.013 120.031 120.300 -0.426 0.000 2.352 1005 Y HA 0.582 5.132 4.550 0.000 0.000 0.326 1005 Y C 0.714 176.583 175.900 -0.053 0.000 1.166 1005 Y CA -0.748 57.217 58.100 -0.225 0.000 1.182 1005 Y CB 1.766 40.038 38.460 -0.312 0.000 1.216 1005 Y HN -0.125 nan 8.280 nan 0.000 0.474 1006 T N 1.059 115.712 114.554 0.166 0.000 2.944 1006 T HA 0.105 4.455 4.350 0.000 0.000 0.284 1006 T C 0.803 175.733 174.700 0.383 0.000 1.010 1006 T CA -0.301 61.934 62.100 0.224 0.000 1.025 1006 T CB 0.415 69.360 68.868 0.129 0.000 1.079 1006 T HN 0.629 nan 8.240 nan 0.000 0.516 1007 Y N 1.891 122.374 120.300 0.306 0.000 2.139 1007 Y HA -0.147 4.403 4.550 0.000 0.000 0.282 1007 Y C 2.223 178.296 175.900 0.290 0.000 1.179 1007 Y CA 2.325 60.627 58.100 0.337 0.000 1.161 1007 Y CB -0.047 38.447 38.460 0.057 0.000 0.970 1007 Y HN 0.817 nan 8.280 nan 0.000 0.511 1008 E N -0.547 119.755 120.200 0.170 0.000 2.338 1008 E HA -0.177 4.173 4.350 0.000 0.000 0.197 1008 E C 1.587 178.209 176.600 0.037 0.000 1.007 1008 E CA 0.823 57.254 56.400 0.051 0.000 0.849 1008 E CB -0.059 29.696 29.700 0.092 0.000 0.774 1008 E HN 0.583 nan 8.360 nan 0.000 0.506 1009 D N 0.044 120.477 120.400 0.055 0.000 2.117 1009 D HA -0.146 4.494 4.640 0.000 0.000 0.198 1009 D C 1.615 177.928 176.300 0.021 0.000 0.982 1009 D CA 1.089 55.097 54.000 0.014 0.000 0.828 1009 D CB -0.199 40.597 40.800 -0.006 0.000 0.967 1009 D HN 0.282 nan 8.370 nan 0.000 0.464 1010 Y N 1.618 121.956 120.300 0.063 0.000 2.145 1010 Y HA -0.141 4.409 4.550 0.000 0.000 0.286 1010 Y C 2.692 178.525 175.900 -0.112 0.000 1.145 1010 Y CA 1.018 59.077 58.100 -0.069 0.000 1.148 1010 Y CB -0.497 37.926 38.460 -0.063 0.000 0.981 1010 Y HN -0.003 nan 8.280 nan 0.000 0.507 1011 Q N 0.026 119.811 119.800 -0.025 0.000 2.096 1011 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 1011 Q C 1.695 177.717 176.000 0.036 0.000 0.982 1011 Q CA 1.592 57.361 55.803 -0.058 0.000 0.850 1011 Q CB -0.230 28.429 28.738 -0.132 0.000 0.901 1011 Q HN 0.489 nan 8.270 nan 0.000 0.422 1012 D N -0.070 120.364 120.400 0.056 0.000 2.092 1012 D HA -0.131 4.509 4.640 0.000 0.000 0.193 1012 D C 1.927 178.314 176.300 0.145 0.000 0.994 1012 D CA 1.647 55.704 54.000 0.095 0.000 0.828 1012 D CB -0.378 40.467 40.800 0.076 0.000 0.963 1012 D HN 0.195 nan 8.370 nan 0.000 0.450 1013 T N 0.821 115.461 114.554 0.143 0.000 2.746 1013 T HA -0.115 4.235 4.350 0.000 0.000 0.267 1013 T C 2.000 176.823 174.700 0.206 0.000 1.039 1013 T CA 1.542 63.752 62.100 0.183 0.000 1.142 1013 T CB -0.286 68.734 68.868 0.254 0.000 0.866 1013 T HN 0.207 nan 8.240 nan 0.000 0.444 1014 A N 1.816 124.722 122.820 0.144 0.000 1.877 1014 A HA -0.128 4.192 4.320 0.000 0.000 0.216 1014 A C 2.255 179.924 177.584 0.142 0.000 1.186 1014 A CA 1.636 53.756 52.037 0.138 0.000 0.620 1014 A CB -0.440 18.613 19.000 0.089 0.000 0.822 1014 A HN 0.476 nan 8.150 nan 0.000 0.443 1015 K N -1.818 118.661 120.400 0.132 0.000 2.032 1015 K HA -0.220 4.100 4.320 0.000 0.000 0.209 1015 K C 1.800 178.494 176.600 0.156 0.000 1.048 1015 K CA 1.643 58.000 56.287 0.117 0.000 0.927 1015 K CB -0.313 32.251 32.500 0.107 0.000 0.712 1015 K HN 0.690 nan 8.250 nan 0.000 0.441 1016 W N 1.817 123.133 121.300 0.026 0.000 2.335 1016 W HA -0.194 4.466 4.660 0.000 0.000 0.311 1016 W C 1.565 178.083 176.519 -0.002 0.000 1.213 1016 W CA 1.468 58.829 57.345 0.027 0.000 1.274 1016 W CB -0.230 29.185 29.460 -0.076 0.000 1.148 1016 W HN -0.054 nan 8.180 nan 0.000 0.498 1017 L N -0.092 121.244 121.223 0.188 0.000 2.017 1017 L HA -0.251 4.089 4.340 0.000 0.000 0.208 1017 L C 2.481 179.251 176.870 -0.167 0.000 1.073 1017 L CA 1.281 56.071 54.840 -0.084 0.000 0.745 1017 L CB -1.077 41.049 42.059 0.111 0.000 0.894 1017 L HN 0.028 nan 8.230 nan 0.000 0.432 1018 L N -0.408 120.792 121.223 -0.039 0.000 2.265 1018 L HA -0.162 4.178 4.340 0.000 0.000 0.215 1018 L C 2.440 179.249 176.870 -0.101 0.000 1.117 1018 L CA 1.347 56.157 54.840 -0.050 0.000 0.782 1018 L CB -0.471 41.593 42.059 0.010 0.000 0.914 1018 L HN 0.395 nan 8.230 nan 0.000 0.441 1019 S N -3.209 112.415 115.700 -0.127 0.000 2.556 1019 S HA 0.005 4.475 4.470 0.000 0.000 0.216 1019 S C 1.134 175.491 174.600 -0.405 0.000 0.970 1019 S CA -0.171 57.902 58.200 -0.213 0.000 0.912 1019 S CB -0.155 62.929 63.200 -0.193 0.000 0.790 1019 S HN 0.442 nan 8.310 nan 0.000 0.504 1020 H N 0.522 119.332 119.070 -0.432 0.000 2.755 1020 H HA 0.449 5.005 4.556 0.000 0.000 0.273 1020 H C 0.136 175.390 175.328 -0.124 0.000 1.055 1020 H CA 0.409 56.219 56.048 -0.398 0.000 1.191 1020 H CB 1.167 30.440 29.762 -0.815 0.000 1.536 1020 H HN 0.393 nan 8.280 nan 0.000 0.529 1021 T N -0.939 113.555 114.554 -0.100 0.000 2.923 1021 T HA 0.165 4.515 4.350 0.000 0.000 0.311 1021 T C 0.104 174.723 174.700 -0.135 0.000 1.183 1021 T CA -0.561 61.472 62.100 -0.110 0.000 1.020 1021 T CB 1.521 70.237 68.868 -0.253 0.000 1.165 1021 T HN 0.241 nan 8.240 nan 0.000 0.482 1022 E N 1.256 121.399 120.200 -0.095 0.000 2.447 1022 E HA 0.089 4.439 4.350 0.000 0.000 0.195 1022 E C 0.333 176.910 176.600 -0.037 0.000 1.028 1022 E CA -0.087 56.275 56.400 -0.063 0.000 0.876 1022 E CB 0.341 30.013 29.700 -0.046 0.000 0.885 1022 E HN 0.471 nan 8.360 nan 0.000 0.500 1023 Q N 1.287 121.060 119.800 -0.044 0.000 2.330 1023 Q HA 0.080 4.420 4.340 0.000 0.000 0.279 1023 Q C 0.075 176.124 176.000 0.081 0.000 1.024 1023 Q CA 0.634 56.461 55.803 0.040 0.000 0.900 1023 Q CB 0.673 29.483 28.738 0.120 0.000 1.221 1023 Q HN 0.014 nan 8.270 nan 0.000 0.396 1024 R N 3.569 124.132 120.500 0.105 0.000 2.477 1024 R HA 0.318 4.658 4.340 0.000 0.000 0.285 1024 R C -2.300 174.072 176.300 0.120 0.000 1.415 1024 R CA -1.753 54.413 56.100 0.110 0.000 1.446 1024 R CB 0.776 31.114 30.300 0.064 0.000 1.110 1024 R HN 0.457 nan 8.270 nan 0.000 0.590 1025 P HA 0.099 nan 4.420 nan 0.000 0.268 1025 P C -0.126 177.197 177.300 0.038 0.000 1.205 1025 P CA -0.112 63.039 63.100 0.085 0.000 0.771 1025 P CB 1.277 33.004 31.700 0.044 0.000 0.858 1026 Q N 0.879 120.684 119.800 0.009 0.000 2.316 1026 Q HA 0.162 4.502 4.340 0.000 0.000 0.235 1026 Q C 0.355 176.342 176.000 -0.021 0.000 0.863 1026 Q CA 0.279 56.086 55.803 0.007 0.000 0.939 1026 Q CB 0.454 29.202 28.738 0.017 0.000 1.108 1026 Q HN 0.472 nan 8.270 nan 0.000 0.522 1027 V N -1.835 118.043 119.914 -0.060 0.000 2.789 1027 V HA 0.968 5.088 4.120 0.000 0.000 0.311 1027 V C -1.511 174.454 176.094 -0.216 0.000 1.073 1027 V CA -1.019 61.222 62.300 -0.098 0.000 0.921 1027 V CB 1.765 33.558 31.823 -0.050 0.000 1.009 1027 V HN -0.028 nan 8.190 nan 0.000 0.426 1028 A N 4.432 127.082 122.820 -0.282 0.000 2.350 1028 A HA 0.920 5.240 4.320 0.000 0.000 0.324 1028 A C -0.841 176.545 177.584 -0.329 0.000 1.118 1028 A CA -0.678 51.069 52.037 -0.484 0.000 0.783 1028 A CB 1.873 20.417 19.000 -0.761 0.000 1.236 1028 A HN 1.541 nan 8.150 nan 0.000 0.457 1029 V N 3.359 123.088 119.914 -0.308 0.000 2.531 1029 V HA 0.373 4.493 4.120 0.000 0.000 0.301 1029 V C -0.495 175.526 176.094 -0.122 0.000 1.034 1029 V CA -0.169 62.016 62.300 -0.193 0.000 0.865 1029 V CB 1.516 33.252 31.823 -0.146 0.000 0.995 1029 V HN 0.760 nan 8.190 nan 0.000 0.424 1030 I N 3.938 124.460 120.570 -0.080 0.000 2.307 1030 I HA 0.307 4.477 4.170 0.000 0.000 0.289 1030 I C -0.091 176.009 176.117 -0.028 0.000 1.021 1030 I CA -0.167 61.116 61.300 -0.028 0.000 1.224 1030 I CB 1.057 39.041 38.000 -0.027 0.000 1.376 1030 I HN 0.558 nan 8.210 nan 0.000 0.470 1031 C N 5.711 125.010 119.300 -0.003 0.000 2.499 1031 C HA 0.440 4.900 4.460 0.000 0.000 0.386 1031 C C 1.350 176.362 174.990 0.036 0.000 1.293 1031 C CA -0.553 58.474 59.018 0.016 0.000 1.884 1031 C CB -0.235 27.521 27.740 0.026 0.000 2.509 1031 C HN 0.915 nan 8.230 nan 0.000 0.566 1032 G N 2.018 110.846 108.800 0.048 0.000 2.588 1032 G HA2 0.368 4.328 3.960 0.000 0.000 0.278 1032 G HA3 0.368 4.328 3.960 0.000 0.000 0.278 1032 G C 0.080 175.040 174.900 0.099 0.000 1.307 1032 G CA -0.231 44.917 45.100 0.080 0.000 1.016 1032 G HN 0.826 nan 8.290 nan 0.000 0.503 1033 S N -1.036 114.745 115.700 0.135 0.000 2.546 1033 S HA 0.375 4.845 4.470 0.000 0.000 0.290 1033 S C 1.627 176.277 174.600 0.083 0.000 1.290 1033 S CA 1.100 59.376 58.200 0.126 0.000 1.069 1033 S CB -0.194 63.097 63.200 0.152 0.000 0.846 1033 S HN 2.248 nan 8.310 nan 0.000 0.495 1034 G N 3.655 112.488 108.800 0.054 0.000 2.168 1034 G HA2 -0.218 3.742 3.960 0.000 0.000 0.263 1034 G HA3 -0.218 3.742 3.960 0.000 0.000 0.263 1034 G C 0.388 175.306 174.900 0.031 0.000 0.977 1034 G CA 0.612 45.731 45.100 0.032 0.000 0.659 1034 G HN 0.773 nan 8.290 nan 0.000 0.533 1035 L N 0.480 121.727 121.223 0.040 0.000 2.910 1035 L HA 0.356 4.696 4.340 0.000 0.000 0.252 1035 L C 2.356 179.243 176.870 0.028 0.000 1.195 1035 L CA 0.461 55.322 54.840 0.035 0.000 1.003 1035 L CB 0.347 42.433 42.059 0.044 0.000 1.328 1035 L HN 0.215 nan 8.230 nan 0.000 0.540 1036 G N -0.184 108.632 108.800 0.026 0.000 2.679 1036 G HA2 -0.129 3.831 3.960 0.000 0.000 0.212 1036 G HA3 -0.129 3.831 3.960 0.000 0.000 0.212 1036 G C 1.458 176.368 174.900 0.016 0.000 1.137 1036 G CA 0.619 45.735 45.100 0.027 0.000 0.787 1036 G HN 0.469 nan 8.290 nan 0.000 0.534 1037 G N 0.485 109.290 108.800 0.009 0.000 2.559 1037 G HA2 -0.092 3.868 3.960 0.000 0.000 0.216 1037 G HA3 -0.092 3.868 3.960 0.000 0.000 0.216 1037 G C 1.543 176.447 174.900 0.006 0.000 1.126 1037 G CA 0.125 45.228 45.100 0.006 0.000 0.778 1037 G HN 0.426 nan 8.290 nan 0.000 0.543 1038 L N 0.289 121.516 121.223 0.007 0.000 2.079 1038 L HA -0.098 4.242 4.340 0.000 0.000 0.210 1038 L C 2.874 179.743 176.870 -0.002 0.000 1.081 1038 L CA 0.776 55.617 54.840 0.002 0.000 0.752 1038 L CB -0.173 41.885 42.059 -0.002 0.000 0.896 1038 L HN 0.139 nan 8.230 nan 0.000 0.433 1039 V N 0.012 119.926 119.914 0.000 0.000 2.380 1039 V HA -0.268 3.852 4.120 0.000 0.000 0.251 1039 V C 1.291 177.386 176.094 0.001 0.000 1.063 1039 V CA 1.126 63.425 62.300 -0.001 0.000 1.055 1039 V CB -0.706 31.120 31.823 0.005 0.000 0.657 1039 V HN 0.499 nan 8.190 nan 0.000 0.455 1040 N N 0.755 119.456 118.700 0.002 0.000 2.354 1040 N HA 0.105 4.845 4.740 0.000 0.000 0.246 1040 N C 0.980 176.490 175.510 0.000 0.000 1.285 1040 N CA 0.597 53.647 53.050 0.001 0.000 0.925 1040 N CB 0.379 38.867 38.487 0.000 0.000 1.174 1040 N HN 0.524 nan 8.380 nan 0.000 0.478 1041 K N -1.808 118.592 120.400 -0.000 0.000 3.500 1041 K HA -0.232 4.088 4.320 0.000 0.000 0.313 1041 K C -1.015 175.585 176.600 0.001 0.000 1.338 1041 K CA 0.814 57.101 56.287 0.000 0.000 0.963 1041 K CB -1.644 30.857 32.500 0.000 0.000 1.267 1041 K HN 0.325 nan 8.250 nan 0.000 0.448 1042 L N 2.388 123.612 121.223 0.002 0.000 2.322 1042 L HA 0.529 4.869 4.340 0.000 0.000 0.279 1042 L C 0.270 177.144 176.870 0.007 0.000 1.036 1042 L CA 0.564 55.407 54.840 0.005 0.000 0.807 1042 L CB 1.702 43.764 42.059 0.005 0.000 1.226 1042 L HN 0.328 nan 8.230 nan 0.000 0.433 1043 T N 0.367 114.927 114.554 0.010 0.000 2.942 1043 T HA 0.449 4.799 4.350 0.000 0.000 0.289 1043 T C -0.143 174.565 174.700 0.015 0.000 1.044 1043 T CA -0.527 61.578 62.100 0.009 0.000 1.023 1043 T CB 1.383 70.254 68.868 0.006 0.000 1.123 1043 T HN 0.609 nan 8.240 nan 0.000 0.512 1044 Q N -0.777 119.029 119.800 0.010 0.000 2.475 1044 Q HA -0.176 4.164 4.340 0.000 0.000 0.280 1044 Q C 0.188 176.202 176.000 0.022 0.000 1.234 1044 Q CA 0.408 56.218 55.803 0.012 0.000 0.873 1044 Q CB -2.095 26.654 28.738 0.018 0.000 1.256 1044 Q HN 1.078 nan 8.270 nan 0.000 0.475 1045 A N 1.065 123.895 122.820 0.016 0.000 2.371 1045 A HA 0.449 4.769 4.320 0.000 0.000 0.257 1045 A C 0.124 177.708 177.584 -0.001 0.000 1.089 1045 A CA 0.189 52.241 52.037 0.026 0.000 0.794 1045 A CB 0.881 19.890 19.000 0.014 0.000 1.029 1045 A HN 0.348 nan 8.150 nan 0.000 0.488 1046 Q N 0.830 120.639 119.800 0.014 0.000 2.271 1046 Q HA 0.519 4.859 4.340 0.000 0.000 0.268 1046 Q C -1.301 174.626 176.000 -0.122 0.000 1.021 1046 Q CA -0.383 55.359 55.803 -0.102 0.000 0.802 1046 Q CB 1.837 30.493 28.738 -0.137 0.000 1.282 1046 Q HN 0.678 nan 8.270 nan 0.000 0.431 1047 T N 3.385 117.775 114.554 -0.274 0.000 2.888 1047 T HA 0.660 5.010 4.350 0.000 0.000 0.284 1047 T C -1.199 173.224 174.700 -0.461 0.000 1.017 1047 T CA -0.273 61.698 62.100 -0.216 0.000 1.022 1047 T CB 0.525 69.332 68.868 -0.102 0.000 1.013 1047 T HN 0.379 nan 8.240 nan 0.000 0.465 1048 F N 1.317 121.346 119.950 0.131 0.000 2.539 1048 F HA 0.332 4.859 4.527 0.000 0.000 0.318 1048 F C 0.252 176.072 175.800 0.032 0.000 1.135 1048 F CA -1.211 56.865 58.000 0.128 0.000 0.915 1048 F CB 1.440 40.576 39.000 0.227 0.000 1.176 1048 F HN 0.403 nan 8.300 nan 0.000 0.440 1049 D N 2.295 122.801 120.400 0.177 0.000 2.389 1049 D HA -0.001 4.639 4.640 0.000 0.000 0.247 1049 D C 0.922 177.293 176.300 0.118 0.000 1.128 1049 D CA 0.163 54.191 54.000 0.046 0.000 0.884 1049 D CB 0.841 41.669 40.800 0.045 0.000 1.194 1049 D HN 0.429 nan 8.370 nan 0.000 0.441 1050 Y N 1.231 121.566 120.300 0.059 0.000 2.193 1050 Y HA -0.257 4.293 4.550 0.000 0.000 0.285 1050 Y C 2.650 178.596 175.900 0.076 0.000 1.166 1050 Y CA 1.069 59.219 58.100 0.085 0.000 1.181 1050 Y CB -1.120 37.560 38.460 0.367 0.000 0.976 1050 Y HN 0.386 nan 8.280 nan 0.000 0.520 1051 S N 0.386 116.221 115.700 0.225 0.000 2.383 1051 S HA -0.256 4.214 4.470 0.000 0.000 0.229 1051 S C 1.612 176.229 174.600 0.029 0.000 1.030 1051 S CA 1.511 59.785 58.200 0.123 0.000 1.002 1051 S CB -0.690 62.566 63.200 0.094 0.000 0.829 1051 S HN 0.769 nan 8.310 nan 0.000 0.467 1052 E N 0.918 121.120 120.200 0.004 0.000 2.371 1052 E HA 0.167 4.517 4.350 0.000 0.000 0.194 1052 E C 0.267 176.622 176.600 -0.409 0.000 1.012 1052 E CA -0.070 56.276 56.400 -0.091 0.000 0.860 1052 E CB -0.396 29.338 29.700 0.056 0.000 0.811 1052 E HN 0.566 nan 8.360 nan 0.000 0.502 1053 I N 3.328 123.648 120.570 -0.417 0.000 2.452 1053 I HA 0.146 4.316 4.170 0.000 0.000 0.287 1053 I C -2.148 173.678 176.117 -0.485 0.000 1.079 1053 I CA -2.371 58.483 61.300 -0.743 0.000 1.387 1053 I CB 0.406 38.063 38.000 -0.571 0.000 1.404 1053 I HN -0.184 nan 8.210 nan 0.000 0.522 1054 P HA -0.015 nan 4.420 nan 0.000 0.264 1054 P C -0.007 177.238 177.300 -0.093 0.000 1.183 1054 P CA 0.443 63.333 63.100 -0.350 0.000 0.763 1054 P CB 0.252 31.715 31.700 -0.395 0.000 0.807 1055 N N -0.817 117.824 118.700 -0.097 0.000 2.900 1055 N HA -0.222 4.518 4.740 0.000 0.000 0.240 1055 N C -0.245 175.057 175.510 -0.347 0.000 0.953 1055 N CA 0.963 53.897 53.050 -0.194 0.000 0.950 1055 N CB -1.816 36.510 38.487 -0.269 0.000 1.102 1055 N HN 0.346 nan 8.380 nan 0.000 0.593 1056 F N 1.896 121.709 119.950 -0.228 0.000 2.384 1056 F HA 0.371 4.898 4.527 0.000 0.000 0.338 1056 F C -1.579 174.075 175.800 -0.243 0.000 1.103 1056 F CA -1.741 56.174 58.000 -0.142 0.000 1.157 1056 F CB 0.728 39.732 39.000 0.007 0.000 1.167 1056 F HN -0.180 nan 8.300 nan 0.000 0.529 1057 P HA 0.114 nan 4.420 nan 0.000 0.272 1057 P C -1.381 175.755 177.300 -0.273 0.000 1.230 1057 P CA -0.173 62.557 63.100 -0.617 0.000 0.788 1057 P CB 0.528 31.335 31.700 -1.489 0.000 0.949 1058 E N 0.369 120.546 120.200 -0.039 0.000 2.183 1058 E HA 0.298 4.648 4.350 0.000 0.000 0.271 1058 E C -0.363 176.476 176.600 0.398 0.000 0.919 1058 E CA -0.667 55.876 56.400 0.238 0.000 0.781 1058 E CB 1.117 30.911 29.700 0.158 0.000 1.140 1058 E HN 0.347 nan 8.360 nan 0.000 0.402 1059 S N 1.206 117.232 115.700 0.543 0.000 2.558 1059 S HA -0.070 4.401 4.470 0.000 0.000 0.287 1059 S C 1.393 176.205 174.600 0.354 0.000 1.321 1059 S CA 0.249 58.762 58.200 0.522 0.000 1.048 1059 S CB 0.650 64.057 63.200 0.345 0.000 0.844 1059 S HN 0.761 nan 8.310 nan 0.000 0.512 1060 T N -1.369 113.398 114.554 0.355 0.000 2.925 1060 T HA -0.001 4.349 4.350 0.000 0.000 0.245 1060 T C 0.986 175.785 174.700 0.165 0.000 1.025 1060 T CA 0.479 62.690 62.100 0.186 0.000 1.149 1060 T CB -0.992 67.939 68.868 0.105 0.000 0.866 1060 T HN 0.609 nan 8.240 nan 0.000 0.437 1061 V N 2.034 122.074 119.914 0.209 0.000 2.628 1061 V HA 0.195 4.315 4.120 0.000 0.000 0.282 1061 V C -2.637 173.548 176.094 0.151 0.000 0.968 1061 V CA -1.789 60.621 62.300 0.183 0.000 1.171 1061 V CB -1.364 30.596 31.823 0.227 0.000 0.899 1061 V HN 0.225 nan 8.190 nan 0.000 0.462 1062 P HA 0.379 nan 4.420 nan 0.000 0.260 1062 P C 1.083 178.442 177.300 0.098 0.000 1.207 1062 P CA 1.445 64.599 63.100 0.090 0.000 0.780 1062 P CB 0.593 32.332 31.700 0.066 0.000 0.789 1063 G N 2.792 111.654 108.800 0.104 0.000 2.428 1063 G HA2 -0.182 3.778 3.960 0.000 0.000 0.199 1063 G HA3 -0.182 3.778 3.960 0.000 0.000 0.199 1063 G C 0.048 175.047 174.900 0.166 0.000 1.005 1063 G CA -0.356 44.810 45.100 0.111 0.000 0.671 1063 G HN 0.635 nan 8.290 nan 0.000 0.485 1064 H N 1.224 120.333 119.070 0.064 0.000 2.348 1064 H HA 0.746 5.302 4.556 0.000 0.000 0.232 1064 H C 0.434 175.800 175.328 0.065 0.000 1.419 1064 H CA 0.217 56.298 56.048 0.055 0.000 1.416 1064 H CB -0.049 29.749 29.762 0.060 0.000 1.510 1064 H HN 0.599 nan 8.280 nan 0.000 0.507 1065 A N 2.292 125.037 122.820 -0.125 0.000 2.522 1065 A HA 0.453 4.773 4.320 0.000 0.000 0.256 1065 A C 1.230 178.570 177.584 -0.407 0.000 1.086 1065 A CA 0.355 52.310 52.037 -0.136 0.000 0.763 1065 A CB -0.355 18.623 19.000 -0.038 0.000 1.024 1065 A HN 0.794 nan 8.150 nan 0.000 0.502 1066 G N 1.903 110.454 108.800 -0.415 0.000 2.699 1066 G HA2 0.483 4.443 3.960 0.000 0.000 0.246 1066 G HA3 0.483 4.443 3.960 0.000 0.000 0.246 1066 G C 0.165 174.333 174.900 -1.220 0.000 1.219 1066 G CA -0.264 44.324 45.100 -0.854 0.000 0.866 1066 G HN 1.179 nan 8.290 nan 0.000 0.572 1067 R N -0.939 118.769 120.500 -1.319 0.000 2.680 1067 R HA 0.594 4.934 4.340 0.000 0.000 0.269 1067 R C -2.004 174.093 176.300 -0.339 0.000 1.026 1067 R CA -1.086 54.567 56.100 -0.745 0.000 0.889 1067 R CB 1.370 31.501 30.300 -0.282 0.000 1.241 1067 R HN 0.413 nan 8.270 nan 0.000 0.463 1068 L N 1.850 123.126 121.223 0.088 0.000 2.282 1068 L HA 0.508 4.848 4.340 0.000 0.000 0.288 1068 L C -1.175 175.831 176.870 0.228 0.000 1.033 1068 L CA -0.570 54.436 54.840 0.276 0.000 0.807 1068 L CB 2.013 44.298 42.059 0.376 0.000 1.209 1068 L HN 0.564 nan 8.230 nan 0.000 0.423 1069 V N 5.452 125.413 119.914 0.077 0.000 2.444 1069 V HA 0.458 4.578 4.120 0.000 0.000 0.294 1069 V C -0.511 175.593 176.094 0.017 0.000 1.022 1069 V CA -0.582 61.777 62.300 0.098 0.000 0.850 1069 V CB 1.220 33.062 31.823 0.032 0.000 0.992 1069 V HN 0.449 nan 8.190 nan 0.000 0.426 1070 F N 2.492 122.483 119.950 0.068 0.000 2.425 1070 F HA 0.936 5.463 4.527 0.000 0.000 0.331 1070 F C 0.903 176.713 175.800 0.017 0.000 1.085 1070 F CA -0.040 57.993 58.000 0.056 0.000 1.028 1070 F CB 2.062 41.129 39.000 0.111 0.000 1.177 1070 F HN 0.749 nan 8.300 nan 0.000 0.487 1071 G N 1.735 110.641 108.800 0.177 0.000 2.320 1071 G HA2 0.387 4.347 3.960 0.000 0.000 0.296 1071 G HA3 0.387 4.347 3.960 0.000 0.000 0.296 1071 G C -2.224 172.710 174.900 0.058 0.000 1.306 1071 G CA -0.980 44.179 45.100 0.097 0.000 0.836 1071 G HN 0.319 nan 8.290 nan 0.000 0.517 1072 I N 1.654 122.247 120.570 0.038 0.000 2.336 1072 I HA 0.410 4.580 4.170 0.000 0.000 0.292 1072 I C 1.054 177.179 176.117 0.013 0.000 0.991 1072 I CA -0.370 60.945 61.300 0.024 0.000 1.227 1072 I CB 1.184 39.197 38.000 0.023 0.000 1.366 1072 I HN 0.576 nan 8.210 nan 0.000 0.466 1073 L N 5.110 126.337 121.223 0.007 0.000 2.228 1073 L HA 0.133 4.473 4.340 0.000 0.000 0.196 1073 L C 0.695 177.569 176.870 0.007 0.000 1.162 1073 L CA 0.799 55.641 54.840 0.003 0.000 0.801 1073 L CB 0.234 42.291 42.059 -0.003 0.000 0.983 1073 L HN 0.693 nan 8.230 nan 0.000 0.471 1074 N N -0.272 118.433 118.700 0.009 0.000 2.765 1074 N HA 0.261 5.001 4.740 0.000 0.000 0.277 1074 N C 0.062 175.579 175.510 0.012 0.000 1.750 1074 N CA 0.499 53.555 53.050 0.010 0.000 0.827 1074 N CB 0.792 39.286 38.487 0.012 0.000 1.200 1074 N HN 0.528 nan 8.380 nan 0.000 0.494 1075 G N 1.221 110.028 108.800 0.012 0.000 2.176 1075 G HA2 -0.268 3.692 3.960 0.000 0.000 0.253 1075 G HA3 -0.268 3.692 3.960 0.000 0.000 0.253 1075 G C 0.088 174.997 174.900 0.015 0.000 0.979 1075 G CA 0.148 45.255 45.100 0.013 0.000 0.641 1075 G HN 0.627 nan 8.290 nan 0.000 0.530 1076 R N 0.577 121.086 120.500 0.015 0.000 2.599 1076 R HA 0.754 5.094 4.340 0.000 0.000 0.295 1076 R C 0.238 176.546 176.300 0.014 0.000 0.963 1076 R CA 0.147 56.256 56.100 0.015 0.000 0.883 1076 R CB 1.310 31.620 30.300 0.017 0.000 1.171 1076 R HN 0.791 nan 8.270 nan 0.000 0.450 1077 A N 3.361 126.193 122.820 0.020 0.000 2.444 1077 A HA 0.387 4.707 4.320 0.000 0.000 0.273 1077 A C -0.439 177.148 177.584 0.004 0.000 1.136 1077 A CA -0.149 51.906 52.037 0.031 0.000 0.799 1077 A CB -0.289 18.741 19.000 0.051 0.000 1.081 1077 A HN 0.765 nan 8.150 nan 0.000 0.509 1078 C N 1.258 120.549 119.300 -0.014 0.000 2.667 1078 C HA 0.775 5.235 4.460 0.000 0.000 0.323 1078 C C 0.078 174.958 174.990 -0.184 0.000 1.214 1078 C CA -0.657 58.302 59.018 -0.099 0.000 1.721 1078 C CB 1.519 29.200 27.740 -0.100 0.000 2.275 1078 C HN 0.788 nan 8.230 nan 0.000 0.491 1079 V N 3.351 123.035 119.914 -0.384 0.000 2.531 1079 V HA 0.688 4.808 4.120 0.000 0.000 0.301 1079 V C -0.891 174.885 176.094 -0.529 0.000 1.034 1079 V CA -0.234 61.654 62.300 -0.687 0.000 0.865 1079 V CB 1.466 32.669 31.823 -1.033 0.000 0.995 1079 V HN 0.935 nan 8.190 nan 0.000 0.424 1080 M N 6.913 126.306 119.600 -0.344 0.000 2.465 1080 M HA 0.581 5.061 4.480 0.000 0.000 0.316 1080 M C -0.795 175.491 176.300 -0.023 0.000 1.121 1080 M CA -0.506 54.687 55.300 -0.178 0.000 0.934 1080 M CB 2.509 35.047 32.600 -0.103 0.000 1.692 1080 M HN 0.440 nan 8.290 nan 0.000 0.444 1081 M N 2.404 122.039 119.600 0.059 0.000 2.080 1081 M HA 0.273 4.753 4.480 0.000 0.000 0.350 1081 M C -0.537 175.842 176.300 0.130 0.000 1.173 1081 M CA -0.125 55.304 55.300 0.214 0.000 1.052 1081 M CB 1.200 33.932 32.600 0.219 0.000 1.577 1081 M HN 0.578 nan 8.290 nan 0.000 0.455 1082 Q N 3.176 123.041 119.800 0.110 0.000 2.462 1082 Q HA 0.563 4.903 4.340 0.000 0.000 0.247 1082 Q C -0.687 175.348 176.000 0.058 0.000 1.044 1082 Q CA -0.307 55.538 55.803 0.072 0.000 0.803 1082 Q CB 1.187 29.948 28.738 0.038 0.000 1.190 1082 Q HN 0.959 nan 8.270 nan 0.000 0.507 1083 G N 2.876 111.763 108.800 0.144 0.000 2.841 1083 G HA2 -0.081 3.879 3.960 0.000 0.000 0.684 1083 G HA3 -0.081 3.879 3.960 0.000 0.000 0.684 1083 G C -1.739 173.158 174.900 -0.005 0.000 1.273 1083 G CA -0.829 44.352 45.100 0.134 0.000 0.811 1083 G HN 0.557 nan 8.290 nan 0.000 0.631 1084 R N 0.240 120.655 120.500 -0.142 0.000 2.905 1084 R HA 0.859 5.199 4.340 0.000 0.000 0.260 1084 R C -1.147 174.754 176.300 -0.665 0.000 1.086 1084 R CA -0.967 54.818 56.100 -0.525 0.000 0.978 1084 R CB 1.206 31.291 30.300 -0.359 0.000 1.215 1084 R HN 0.419 nan 8.270 nan 0.000 0.480 1085 F N 0.926 120.608 119.950 -0.445 0.000 2.495 1085 F HA 0.519 5.046 4.527 0.000 0.000 0.327 1085 F C 0.257 175.719 175.800 -0.563 0.000 1.103 1085 F CA -0.565 57.084 58.000 -0.586 0.000 0.949 1085 F CB 1.474 39.857 39.000 -1.027 0.000 1.142 1085 F HN 0.246 nan 8.300 nan 0.000 0.457 1086 H N 3.289 122.380 119.070 0.034 0.000 2.747 1086 H HA 0.267 4.823 4.556 0.000 0.000 0.371 1086 H C 0.894 176.148 175.328 -0.123 0.000 1.161 1086 H CA -0.683 55.250 56.048 -0.191 0.000 1.167 1086 H CB 2.648 31.864 29.762 -0.910 0.000 1.732 1086 H HN 0.796 nan 8.280 nan 0.000 0.544 1087 M N 2.261 121.893 119.600 0.053 0.000 2.159 1087 M HA -0.203 4.277 4.480 0.000 0.000 0.263 1087 M C 1.495 177.770 176.300 -0.040 0.000 1.063 1087 M CA 1.846 57.102 55.300 -0.072 0.000 1.110 1087 M CB -0.268 32.253 32.600 -0.131 0.000 1.374 1087 M HN 0.657 nan 8.290 nan 0.000 0.411 1088 Y N 0.043 120.419 120.300 0.127 0.000 2.483 1088 Y HA 0.034 4.584 4.550 0.000 0.000 0.291 1088 Y C 1.338 177.263 175.900 0.043 0.000 1.143 1088 Y CA 1.133 59.272 58.100 0.065 0.000 1.289 1088 Y CB -1.361 37.139 38.460 0.067 0.000 0.983 1088 Y HN 0.413 nan 8.280 nan 0.000 0.556 1089 E N 0.088 120.244 120.200 -0.073 0.000 2.478 1089 E HA 0.205 4.555 4.350 0.000 0.000 0.194 1089 E C 1.593 178.049 176.600 -0.239 0.000 1.045 1089 E CA 0.514 56.885 56.400 -0.048 0.000 0.868 1089 E CB -0.012 29.681 29.700 -0.011 0.000 0.885 1089 E HN 0.727 nan 8.360 nan 0.000 0.505 1090 G N 0.486 109.152 108.800 -0.223 0.000 2.211 1090 G HA2 -0.230 3.730 3.960 0.000 0.000 0.201 1090 G HA3 -0.230 3.730 3.960 0.000 0.000 0.201 1090 G C -0.284 174.399 174.900 -0.362 0.000 0.997 1090 G CA -0.504 44.423 45.100 -0.289 0.000 0.652 1090 G HN 0.166 nan 8.290 nan 0.000 0.500 1091 Y N 2.699 122.844 120.300 -0.258 0.000 2.377 1091 Y HA 0.463 5.013 4.550 0.000 0.000 0.330 1091 Y C -1.314 174.302 175.900 -0.474 0.000 1.108 1091 Y CA -1.779 56.093 58.100 -0.380 0.000 1.308 1091 Y CB 0.630 38.886 38.460 -0.341 0.000 1.216 1091 Y HN 0.035 nan 8.280 nan 0.000 0.518 1092 P HA 0.066 nan 4.420 nan 0.000 0.276 1092 P C 0.247 177.256 177.300 -0.485 0.000 1.244 1092 P CA -0.283 62.471 63.100 -0.577 0.000 0.801 1092 P CB 0.817 32.078 31.700 -0.732 0.000 1.006 1093 F N 0.222 120.068 119.950 -0.174 0.000 2.202 1093 F HA -0.136 4.391 4.527 0.000 0.000 0.301 1093 F C 2.314 178.093 175.800 -0.034 0.000 1.082 1093 F CA 0.950 58.901 58.000 -0.083 0.000 1.313 1093 F CB -1.347 37.655 39.000 0.003 0.000 1.024 1093 F HN 0.500 nan 8.300 nan 0.000 0.495 1094 W N 0.353 121.759 121.300 0.177 0.000 2.525 1094 W HA -0.043 4.617 4.660 0.000 0.000 0.259 1094 W C 1.387 178.024 176.519 0.197 0.000 1.253 1094 W CA 0.673 58.117 57.345 0.166 0.000 1.262 1094 W CB -1.088 28.452 29.460 0.134 0.000 1.122 1094 W HN 0.115 nan 8.180 nan 0.000 0.607 1095 K N 0.792 121.042 120.400 -0.249 0.000 2.168 1095 K HA -0.011 4.309 4.320 0.000 0.000 0.201 1095 K C 2.212 178.657 176.600 -0.258 0.000 1.049 1095 K CA 0.816 56.936 56.287 -0.278 0.000 0.974 1095 K CB -0.258 31.849 32.500 -0.655 0.000 0.792 1095 K HN -0.103 nan 8.250 nan 0.000 0.463 1096 V N 1.944 121.733 119.914 -0.208 0.000 2.324 1096 V HA -0.260 3.860 4.120 0.000 0.000 0.250 1096 V C 2.306 178.380 176.094 -0.034 0.000 1.060 1096 V CA 2.493 64.733 62.300 -0.100 0.000 1.042 1096 V CB -0.818 31.047 31.823 0.070 0.000 0.650 1096 V HN 0.552 nan 8.190 nan 0.000 0.450 1097 T N -3.328 111.226 114.554 -0.001 0.000 3.107 1097 T HA 0.014 4.364 4.350 0.000 0.000 0.249 1097 T C 1.523 176.171 174.700 -0.086 0.000 1.096 1097 T CA 0.162 62.231 62.100 -0.052 0.000 1.012 1097 T CB -0.398 68.448 68.868 -0.036 0.000 0.977 1097 T HN 0.324 nan 8.240 nan 0.000 0.527 1098 F N 3.854 123.678 119.950 -0.211 0.000 2.091 1098 F HA 0.039 4.566 4.527 0.000 0.000 0.299 1098 F C -1.116 174.408 175.800 -0.461 0.000 1.103 1098 F CA 0.817 58.636 58.000 -0.302 0.000 1.228 1098 F CB -1.184 37.493 39.000 -0.538 0.000 0.984 1098 F HN 0.193 nan 8.300 nan 0.000 0.477 1099 P HA -0.163 nan 4.420 nan 0.000 0.218 1099 P C 2.069 178.576 177.300 -1.322 0.000 1.148 1099 P CA 1.762 64.218 63.100 -1.074 0.000 0.822 1099 P CB -0.076 31.146 31.700 -0.797 0.000 0.784 1100 V N -0.086 119.382 119.914 -0.743 0.000 2.295 1100 V HA -0.249 3.871 4.120 0.000 0.000 0.246 1100 V C 2.424 178.269 176.094 -0.415 0.000 1.049 1100 V CA 1.861 63.895 62.300 -0.444 0.000 1.024 1100 V CB -0.975 30.707 31.823 -0.235 0.000 0.648 1100 V HN 0.075 nan 8.190 nan 0.000 0.447 1101 R N -0.542 119.636 120.500 -0.537 0.000 2.115 1101 R HA -0.082 4.258 4.340 0.000 0.000 0.230 1101 R C 2.215 178.291 176.300 -0.373 0.000 1.111 1101 R CA 1.109 56.839 56.100 -0.615 0.000 0.976 1101 R CB -0.424 29.132 30.300 -1.240 0.000 0.870 1101 R HN 0.407 nan 8.270 nan 0.000 0.445 1102 V N 0.609 120.230 119.914 -0.488 0.000 2.295 1102 V HA -0.236 3.884 4.120 0.000 0.000 0.246 1102 V C 1.942 178.012 176.094 -0.039 0.000 1.049 1102 V CA 1.651 63.771 62.300 -0.301 0.000 1.024 1102 V CB -0.518 31.035 31.823 -0.450 0.000 0.648 1102 V HN 0.130 nan 8.190 nan 0.000 0.447 1103 F N 0.904 120.811 119.950 -0.072 0.000 2.120 1103 F HA -0.193 4.334 4.527 0.000 0.000 0.300 1103 F C 2.574 178.367 175.800 -0.011 0.000 1.095 1103 F CA 1.903 59.886 58.000 -0.028 0.000 1.249 1103 F CB -1.168 37.796 39.000 -0.060 0.000 0.995 1103 F HN 0.116 nan 8.300 nan 0.000 0.480 1104 R N 0.910 121.501 120.500 0.153 0.000 2.091 1104 R HA -0.135 4.205 4.340 0.000 0.000 0.238 1104 R C 1.940 178.309 176.300 0.115 0.000 1.136 1104 R CA 1.442 57.606 56.100 0.108 0.000 0.959 1104 R CB -0.806 29.539 30.300 0.075 0.000 0.856 1104 R HN 0.361 nan 8.270 nan 0.000 0.437 1105 L N 0.316 121.606 121.223 0.111 0.000 2.465 1105 L HA -0.039 4.301 4.340 0.000 0.000 0.224 1105 L C 1.838 178.771 176.870 0.105 0.000 1.145 1105 L CA 0.535 55.433 54.840 0.097 0.000 0.834 1105 L CB -0.204 41.895 42.059 0.066 0.000 0.944 1105 L HN 0.277 nan 8.230 nan 0.000 0.451 1106 L N -0.714 120.595 121.223 0.143 0.000 2.418 1106 L HA 0.106 4.446 4.340 0.000 0.000 0.218 1106 L C 1.520 178.466 176.870 0.125 0.000 1.125 1106 L CA 0.826 55.764 54.840 0.163 0.000 0.835 1106 L CB -0.189 42.020 42.059 0.250 0.000 0.953 1106 L HN 0.466 nan 8.230 nan 0.000 0.454 1107 G N -0.573 108.291 108.800 0.106 0.000 2.192 1107 G HA2 -0.202 3.758 3.960 0.000 0.000 0.193 1107 G HA3 -0.202 3.758 3.960 0.000 0.000 0.193 1107 G C 0.175 175.115 174.900 0.067 0.000 0.999 1107 G CA -0.247 44.900 45.100 0.078 0.000 0.659 1107 G HN 0.004 nan 8.290 nan 0.000 0.503 1108 V N 0.863 120.823 119.914 0.076 0.000 2.673 1108 V HA 0.269 4.389 4.120 0.000 0.000 0.303 1108 V C 1.281 177.397 176.094 0.037 0.000 1.046 1108 V CA 1.357 63.680 62.300 0.039 0.000 1.126 1108 V CB 1.351 33.191 31.823 0.028 0.000 0.934 1108 V HN 0.495 nan 8.190 nan 0.000 0.487 1109 E N 1.308 121.520 120.200 0.020 0.000 2.514 1109 E HA 0.157 4.507 4.350 0.000 0.000 0.215 1109 E C -0.067 176.543 176.600 0.018 0.000 0.946 1109 E CA 0.161 56.574 56.400 0.023 0.000 1.038 1109 E CB 1.031 30.746 29.700 0.025 0.000 1.069 1109 E HN 0.744 nan 8.360 nan 0.000 0.503 1110 T N 1.167 115.724 114.554 0.006 0.000 2.916 1110 T HA 0.449 4.799 4.350 0.000 0.000 0.298 1110 T C -1.455 173.210 174.700 -0.059 0.000 1.031 1110 T CA -0.616 61.488 62.100 0.007 0.000 0.993 1110 T CB 2.069 70.978 68.868 0.068 0.000 1.045 1110 T HN -0.074 nan 8.240 nan 0.000 0.454 1111 L N 3.926 125.093 121.223 -0.093 0.000 2.333 1111 L HA 0.789 5.129 4.340 0.000 0.000 0.280 1111 L C -1.227 175.447 176.870 -0.327 0.000 1.004 1111 L CA -0.548 54.196 54.840 -0.160 0.000 0.820 1111 L CB 1.428 43.432 42.059 -0.092 0.000 1.247 1111 L HN 0.468 nan 8.230 nan 0.000 0.416 1112 V N 5.830 125.502 119.914 -0.404 0.000 2.384 1112 V HA 0.568 4.688 4.120 0.000 0.000 0.287 1112 V C -0.314 175.584 176.094 -0.328 0.000 1.020 1112 V CA -0.608 61.317 62.300 -0.625 0.000 0.850 1112 V CB 1.585 33.043 31.823 -0.609 0.000 0.987 1112 V HN 0.639 nan 8.190 nan 0.000 0.436 1113 V N 2.265 122.013 119.914 -0.277 0.000 2.495 1113 V HA 0.983 5.103 4.120 0.000 0.000 0.298 1113 V C -0.060 175.981 176.094 -0.088 0.000 1.031 1113 V CA -0.231 61.981 62.300 -0.148 0.000 0.871 1113 V CB 1.585 33.333 31.823 -0.124 0.000 0.988 1113 V HN 0.937 nan 8.190 nan 0.000 0.432 1114 T N 1.651 116.182 114.554 -0.037 0.000 2.906 1114 T HA 0.749 5.099 4.350 0.000 0.000 0.295 1114 T C -0.750 173.959 174.700 0.016 0.000 1.075 1114 T CA -0.517 61.601 62.100 0.031 0.000 1.005 1114 T CB 2.022 70.933 68.868 0.073 0.000 1.136 1114 T HN 1.326 nan 8.240 nan 0.000 0.498 1115 N N -0.271 118.456 118.700 0.045 0.000 2.961 1115 N HA 0.512 5.252 4.740 0.000 0.000 0.245 1115 N C -1.517 174.062 175.510 0.116 0.000 1.404 1115 N CA -1.310 51.786 53.050 0.077 0.000 0.880 1115 N CB 1.620 40.138 38.487 0.051 0.000 1.461 1115 N HN 0.946 nan 8.380 nan 0.000 0.510 1116 A N 0.080 122.987 122.820 0.144 0.000 2.306 1116 A HA 0.870 5.190 4.320 0.000 0.000 0.314 1116 A C -0.445 177.238 177.584 0.166 0.000 1.164 1116 A CA -0.174 51.946 52.037 0.138 0.000 0.822 1116 A CB 0.869 19.948 19.000 0.131 0.000 1.130 1116 A HN 0.986 nan 8.150 nan 0.000 0.496 1117 A N 1.056 123.963 122.820 0.145 0.000 2.566 1117 A HA 0.825 5.145 4.320 0.000 0.000 0.292 1117 A C 0.095 177.718 177.584 0.064 0.000 1.112 1117 A CA -0.114 52.001 52.037 0.131 0.000 0.707 1117 A CB 1.092 20.235 19.000 0.237 0.000 1.302 1117 A HN 1.851 nan 8.150 nan 0.000 0.409 1118 G N -0.309 108.478 108.800 -0.021 0.000 2.395 1118 G HA2 0.527 4.487 3.960 0.000 0.000 0.283 1118 G HA3 0.527 4.487 3.960 0.000 0.000 0.283 1118 G C 0.283 175.201 174.900 0.031 0.000 1.178 1118 G CA 0.187 45.269 45.100 -0.031 0.000 0.837 1118 G HN 1.261 nan 8.290 nan 0.000 0.518 1119 G N 0.407 109.259 108.800 0.085 0.000 2.339 1119 G HA2 0.425 4.385 3.960 0.000 0.000 0.287 1119 G HA3 0.425 4.385 3.960 0.000 0.000 0.287 1119 G C 0.404 175.317 174.900 0.023 0.000 1.163 1119 G CA -0.400 44.796 45.100 0.160 0.000 0.872 1119 G HN 0.384 nan 8.290 nan 0.000 0.464 1120 L N 2.178 123.368 121.223 -0.056 0.000 2.388 1120 L HA 0.213 4.553 4.340 0.000 0.000 0.209 1120 L C 1.439 178.171 176.870 -0.230 0.000 1.061 1120 L CA 0.099 54.863 54.840 -0.128 0.000 0.834 1120 L CB -0.692 41.293 42.059 -0.124 0.000 1.029 1120 L HN 0.649 nan 8.230 nan 0.000 0.473 1121 N N 2.041 120.459 118.700 -0.469 0.000 2.452 1121 N HA -0.012 4.728 4.740 0.000 0.000 0.266 1121 N C -1.485 173.761 175.510 -0.440 0.000 1.209 1121 N CA -0.712 51.933 53.050 -0.674 0.000 0.929 1121 N CB 1.079 38.618 38.487 -1.581 0.000 1.063 1121 N HN -0.025 nan 8.380 nan 0.000 0.472 1122 P HA -0.191 nan 4.420 nan 0.000 0.218 1122 P C -0.084 177.182 177.300 -0.058 0.000 1.148 1122 P CA 1.539 64.570 63.100 -0.115 0.000 0.822 1122 P CB 0.074 31.723 31.700 -0.085 0.000 0.784 1123 N N -1.613 117.040 118.700 -0.078 0.000 2.512 1123 N HA -0.016 4.724 4.740 0.000 0.000 0.183 1123 N C 0.196 175.854 175.510 0.248 0.000 1.073 1123 N CA -0.143 52.942 53.050 0.059 0.000 0.911 1123 N CB -0.225 38.302 38.487 0.067 0.000 0.964 1123 N HN 0.048 nan 8.380 nan 0.000 0.447 1124 F N 1.990 121.941 119.950 0.000 0.000 2.459 1124 F HA 0.237 4.764 4.527 0.000 0.000 0.346 1124 F C 1.010 176.815 175.800 0.008 0.000 1.128 1124 F CA -0.639 57.363 58.000 0.003 0.000 1.268 1124 F CB 0.452 39.453 39.000 0.002 0.000 1.161 1124 F HN -0.114 nan 8.300 nan 0.000 0.583 1125 E N 0.823 121.130 120.200 0.179 0.000 2.299 1125 E HA 0.337 4.687 4.350 0.000 0.000 0.265 1125 E C -1.011 175.628 176.600 0.065 0.000 0.911 1125 E CA -0.991 55.469 56.400 0.099 0.000 0.789 1125 E CB 2.735 32.475 29.700 0.067 0.000 1.246 1125 E HN 0.147 nan 8.360 nan 0.000 0.427 1126 V N 1.331 121.279 119.914 0.057 0.000 2.540 1126 V HA 0.254 4.374 4.120 0.000 0.000 0.297 1126 V C 1.388 177.496 176.094 0.024 0.000 1.024 1126 V CA 1.889 64.214 62.300 0.042 0.000 1.105 1126 V CB 0.263 32.108 31.823 0.038 0.000 0.938 1126 V HN 1.048 nan 8.190 nan 0.000 0.482 1127 G N 3.704 112.513 108.800 0.015 0.000 2.218 1127 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 1127 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 1127 G C 0.010 174.906 174.900 -0.007 0.000 0.994 1127 G CA -0.060 45.046 45.100 0.011 0.000 0.637 1127 G HN 0.633 nan 8.290 nan 0.000 0.505 1128 D N 0.433 120.803 120.400 -0.051 0.000 2.382 1128 D HA 0.469 5.109 4.640 0.000 0.000 0.240 1128 D C 0.649 176.847 176.300 -0.171 0.000 1.146 1128 D CA 0.413 54.328 54.000 -0.143 0.000 0.897 1128 D CB 0.868 41.497 40.800 -0.285 0.000 1.197 1128 D HN 0.321 nan 8.370 nan 0.000 0.432 1129 I N 2.157 122.588 120.570 -0.231 0.000 2.389 1129 I HA 0.232 4.402 4.170 0.000 0.000 0.288 1129 I C 0.017 175.984 176.117 -0.251 0.000 0.999 1129 I CA -0.468 60.723 61.300 -0.182 0.000 1.129 1129 I CB 1.557 39.451 38.000 -0.177 0.000 1.288 1129 I HN 0.091 nan 8.210 nan 0.000 0.444 1130 M N 7.669 127.191 119.600 -0.131 0.000 2.114 1130 M HA 0.374 4.854 4.480 0.000 0.000 0.332 1130 M C -1.200 175.127 176.300 0.044 0.000 1.014 1130 M CA -1.025 54.197 55.300 -0.130 0.000 0.956 1130 M CB 1.470 33.962 32.600 -0.180 0.000 1.551 1130 M HN 0.465 nan 8.290 nan 0.000 0.427 1131 L N 6.721 127.961 121.223 0.028 0.000 2.455 1131 L HA 0.308 4.648 4.340 0.000 0.000 0.272 1131 L C -0.893 175.855 176.870 -0.204 0.000 1.174 1131 L CA 0.549 55.315 54.840 -0.124 0.000 0.869 1131 L CB 0.306 42.287 42.059 -0.129 0.000 1.130 1131 L HN 0.636 nan 8.230 nan 0.000 0.474 1132 I N 6.388 126.740 120.570 -0.363 0.000 2.379 1132 I HA 0.181 4.351 4.170 0.000 0.000 0.290 1132 I C 1.209 176.988 176.117 -0.564 0.000 1.063 1132 I CA 0.068 61.089 61.300 -0.466 0.000 1.351 1132 I CB 0.559 38.155 38.000 -0.673 0.000 1.410 1132 I HN 0.767 nan 8.210 nan 0.000 0.505 1133 R N 3.289 123.568 120.500 -0.369 0.000 2.237 1133 R HA 0.119 4.459 4.340 0.000 0.000 0.195 1133 R C -0.127 176.062 176.300 -0.185 0.000 0.956 1133 R CA 0.491 56.468 56.100 -0.204 0.000 1.029 1133 R CB 0.493 30.760 30.300 -0.054 0.000 0.972 1133 R HN 0.732 nan 8.270 nan 0.000 0.493 1134 D N -1.237 118.974 120.400 -0.315 0.000 2.764 1134 D HA 0.119 4.759 4.640 0.000 0.000 0.293 1134 D C -1.698 174.593 176.300 -0.015 0.000 1.287 1134 D CA -0.442 53.513 54.000 -0.075 0.000 0.768 1134 D CB 1.064 41.864 40.800 -0.001 0.000 1.288 1134 D HN 0.283 nan 8.370 nan 0.000 0.426 1135 H N -1.107 118.059 119.070 0.161 0.000 2.990 1135 H HA 0.676 5.232 4.556 0.000 0.000 0.343 1135 H C -1.035 174.352 175.328 0.099 0.000 1.270 1135 H CA -0.970 55.172 56.048 0.157 0.000 1.118 1135 H CB 1.275 31.195 29.762 0.262 0.000 1.861 1135 H HN 0.265 nan 8.280 nan 0.000 0.544 1136 I N 1.790 122.553 120.570 0.322 0.000 2.439 1136 I HA 0.143 4.313 4.170 0.000 0.000 0.285 1136 I C -0.312 175.783 176.117 -0.035 0.000 1.021 1136 I CA -0.403 60.975 61.300 0.129 0.000 1.091 1136 I CB 1.731 39.748 38.000 0.029 0.000 1.242 1136 I HN 0.593 nan 8.210 nan 0.000 0.439 1137 N N 6.838 125.451 118.700 -0.145 0.000 2.719 1137 N HA 0.270 5.010 4.740 0.000 0.000 0.243 1137 N C 0.978 176.132 175.510 -0.593 0.000 1.104 1137 N CA -0.321 52.548 53.050 -0.301 0.000 0.981 1137 N CB 0.728 39.095 38.487 -0.201 0.000 1.290 1137 N HN 0.658 nan 8.380 nan 0.000 0.513 1138 L N 3.443 124.394 121.223 -0.452 0.000 2.046 1138 L HA -0.060 4.280 4.340 0.000 0.000 0.208 1138 L C -0.710 176.054 176.870 -0.176 0.000 1.077 1138 L CA 1.234 55.817 54.840 -0.428 0.000 0.747 1138 L CB -1.355 40.606 42.059 -0.163 0.000 0.896 1138 L HN 0.454 nan 8.230 nan 0.000 0.432 1139 P HA -0.112 nan 4.420 nan 0.000 0.218 1139 P C 1.562 178.938 177.300 0.127 0.000 1.149 1139 P CA 1.505 64.678 63.100 0.122 0.000 0.817 1139 P CB -0.145 31.738 31.700 0.306 0.000 0.785 1140 G N -1.264 107.547 108.800 0.019 0.000 2.448 1140 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 1140 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 1140 G C 1.064 176.105 174.900 0.235 0.000 1.127 1140 G CA 0.236 45.384 45.100 0.081 0.000 0.766 1140 G HN 0.131 nan 8.290 nan 0.000 0.552 1141 F N 1.962 121.961 119.950 0.081 0.000 2.365 1141 F HA -0.004 4.523 4.527 0.000 0.000 0.300 1141 F C 2.777 178.618 175.800 0.068 0.000 1.090 1141 F CA 0.775 58.817 58.000 0.069 0.000 1.408 1141 F CB -0.433 38.602 39.000 0.060 0.000 1.060 1141 F HN 0.274 nan 8.300 nan 0.000 0.534 1142 S N -1.660 114.197 115.700 0.262 0.000 2.540 1142 S HA 0.459 4.929 4.470 0.000 0.000 0.218 1142 S C 1.632 176.321 174.600 0.148 0.000 0.977 1142 S CA 0.369 58.673 58.200 0.174 0.000 0.918 1142 S CB 0.307 63.594 63.200 0.145 0.000 0.806 1142 S HN 0.489 nan 8.310 nan 0.000 0.496 1143 G N 0.876 109.776 108.800 0.166 0.000 2.195 1143 G HA2 -0.193 3.767 3.960 0.000 0.000 0.224 1143 G HA3 -0.193 3.767 3.960 0.000 0.000 0.224 1143 G C -0.087 174.913 174.900 0.168 0.000 0.990 1143 G CA -0.290 44.898 45.100 0.147 0.000 0.639 1143 G HN 0.462 nan 8.290 nan 0.000 0.514 1144 Q N 0.821 120.743 119.800 0.204 0.000 2.381 1144 Q HA 0.399 4.739 4.340 0.000 0.000 0.243 1144 Q C -0.129 176.121 176.000 0.418 0.000 1.154 1144 Q CA 0.410 56.389 55.803 0.294 0.000 0.899 1144 Q CB 0.391 29.302 28.738 0.288 0.000 1.396 1144 Q HN 0.636 nan 8.270 nan 0.000 0.485 1145 N N 2.516 121.430 118.700 0.357 0.000 2.369 1145 N HA 0.263 5.003 4.740 0.000 0.000 0.287 1145 N C -2.068 173.582 175.510 0.233 0.000 1.067 1145 N CA -1.335 51.843 53.050 0.213 0.000 0.888 1145 N CB 1.897 40.452 38.487 0.112 0.000 1.616 1145 N HN 0.034 nan 8.380 nan 0.000 0.482 1146 P HA -0.095 nan 4.420 nan 0.000 0.225 1146 P C 0.578 177.938 177.300 0.099 0.000 1.148 1146 P CA 1.014 64.227 63.100 0.187 0.000 0.779 1146 P CB 0.362 32.103 31.700 0.068 0.000 0.780 1147 L N -1.391 119.835 121.223 0.005 0.000 2.592 1147 L HA 0.186 4.526 4.340 0.000 0.000 0.227 1147 L C 1.643 178.496 176.870 -0.029 0.000 1.127 1147 L CA -0.406 54.381 54.840 -0.088 0.000 0.884 1147 L CB -0.377 41.560 42.059 -0.203 0.000 1.065 1147 L HN -0.110 nan 8.230 nan 0.000 0.457 1148 R N 1.346 121.874 120.500 0.046 0.000 2.585 1148 R HA 0.352 4.692 4.340 0.000 0.000 0.275 1148 R C 0.276 176.588 176.300 0.019 0.000 1.018 1148 R CA 1.041 57.170 56.100 0.049 0.000 1.072 1148 R CB 0.287 30.645 30.300 0.097 0.000 0.953 1148 R HN 0.230 nan 8.270 nan 0.000 0.419 1149 G N 3.995 112.795 108.800 -0.001 0.000 2.408 1149 G HA2 -0.138 3.822 3.960 0.000 0.000 0.682 1149 G HA3 -0.138 3.822 3.960 0.000 0.000 0.682 1149 G C -2.712 172.172 174.900 -0.027 0.000 1.303 1149 G CA -0.786 44.302 45.100 -0.020 0.000 0.966 1149 G HN 0.603 nan 8.290 nan 0.000 0.560 1150 P HA 0.223 nan 4.420 nan 0.000 0.266 1150 P C -0.174 177.117 177.300 -0.015 0.000 1.195 1150 P CA -0.090 62.995 63.100 -0.024 0.000 0.768 1150 P CB 0.613 32.303 31.700 -0.017 0.000 0.838 1151 N N 1.877 120.558 118.700 -0.031 0.000 2.520 1151 N HA 0.058 4.798 4.740 0.000 0.000 0.273 1151 N C -0.325 175.214 175.510 0.047 0.000 1.155 1151 N CA -0.181 52.869 53.050 0.000 0.000 0.967 1151 N CB 0.438 38.904 38.487 -0.035 0.000 1.092 1151 N HN 0.290 nan 8.380 nan 0.000 0.457 1152 E N 2.140 122.422 120.200 0.136 0.000 1.993 1152 E HA 0.108 4.458 4.350 0.000 0.000 0.271 1152 E C 0.044 176.682 176.600 0.063 0.000 1.008 1152 E CA -0.025 56.441 56.400 0.109 0.000 0.814 1152 E CB 0.133 29.990 29.700 0.262 0.000 1.098 1152 E HN 0.604 nan 8.360 nan 0.000 0.407 1153 E N 3.045 123.218 120.200 -0.045 0.000 2.267 1153 E HA -0.206 4.144 4.350 0.000 0.000 0.197 1153 E C 1.185 177.689 176.600 -0.160 0.000 0.998 1153 E CA 0.740 57.091 56.400 -0.082 0.000 0.830 1153 E CB 0.116 29.761 29.700 -0.093 0.000 0.751 1153 E HN 0.450 nan 8.360 nan 0.000 0.491 1154 R N -0.616 119.695 120.500 -0.315 0.000 2.235 1154 R HA -0.057 4.283 4.340 0.000 0.000 0.213 1154 R C 1.334 177.423 176.300 -0.351 0.000 1.059 1154 R CA 0.697 56.520 56.100 -0.461 0.000 0.997 1154 R CB 0.080 29.790 30.300 -0.983 0.000 0.884 1154 R HN 0.128 nan 8.270 nan 0.000 0.462 1155 F N -1.138 118.750 119.950 -0.103 0.000 2.298 1155 F HA 0.335 4.862 4.527 0.000 0.000 0.282 1155 F C 1.449 177.061 175.800 -0.312 0.000 1.045 1155 F CA 0.771 58.711 58.000 -0.100 0.000 1.280 1155 F CB -0.144 38.866 39.000 0.016 0.000 1.114 1155 F HN -0.014 nan 8.300 nan 0.000 0.546 1156 G N -0.876 107.757 108.800 -0.279 0.000 2.554 1156 G HA2 0.469 4.429 3.960 0.000 0.000 0.306 1156 G HA3 0.469 4.429 3.960 0.000 0.000 0.306 1156 G C -1.474 173.263 174.900 -0.273 0.000 1.320 1156 G CA -0.138 44.586 45.100 -0.627 0.000 0.800 1156 G HN 0.177 nan 8.290 nan 0.000 0.481 1157 V N -1.276 118.542 119.914 -0.161 0.000 3.214 1157 V HA 0.637 4.757 4.120 0.000 0.000 0.306 1157 V C 1.846 178.005 176.094 0.108 0.000 1.078 1157 V CA 0.222 62.529 62.300 0.013 0.000 1.077 1157 V CB 1.418 33.257 31.823 0.026 0.000 1.121 1157 V HN 0.909 nan 8.190 nan 0.000 0.468 1158 R N 1.813 122.273 120.500 -0.066 0.000 2.081 1158 R HA 0.070 4.410 4.340 0.000 0.000 0.235 1158 R C 0.514 176.546 176.300 -0.447 0.000 1.131 1158 R CA 1.640 57.534 56.100 -0.344 0.000 0.960 1158 R CB -0.752 29.149 30.300 -0.665 0.000 0.856 1158 R HN 0.735 nan 8.270 nan 0.000 0.436 1159 F N 3.173 123.174 119.950 0.085 0.000 2.389 1159 F HA 0.419 4.946 4.527 0.000 0.000 0.327 1159 F C -1.914 173.932 175.800 0.077 0.000 1.204 1159 F CA -2.878 55.163 58.000 0.070 0.000 1.209 1159 F CB 0.648 39.677 39.000 0.048 0.000 1.460 1159 F HN 0.002 nan 8.300 nan 0.000 0.537 1160 P HA 0.201 nan 4.420 nan 0.000 0.268 1160 P C -0.250 177.132 177.300 0.136 0.000 1.204 1160 P CA -0.031 63.176 63.100 0.177 0.000 0.768 1160 P CB 1.274 33.108 31.700 0.224 0.000 0.842 1161 A N 3.919 126.796 122.820 0.094 0.000 2.371 1161 A HA 0.415 4.735 4.320 0.000 0.000 0.257 1161 A C 0.908 178.516 177.584 0.039 0.000 1.089 1161 A CA -0.205 51.871 52.037 0.064 0.000 0.794 1161 A CB 0.127 19.153 19.000 0.043 0.000 1.029 1161 A HN 0.542 nan 8.150 nan 0.000 0.488 1162 M N 1.657 121.272 119.600 0.024 0.000 2.289 1162 M HA 0.027 4.507 4.480 0.000 0.000 0.335 1162 M C 1.807 178.078 176.300 -0.048 0.000 0.961 1162 M CA 0.806 56.096 55.300 -0.017 0.000 1.018 1162 M CB -0.595 32.007 32.600 0.003 0.000 1.678 1162 M HN 0.945 nan 8.290 nan 0.000 0.589 1163 S N 1.100 116.792 115.700 -0.014 0.000 2.419 1163 S HA -0.123 4.347 4.470 0.000 0.000 0.233 1163 S C 0.799 175.395 174.600 -0.006 0.000 1.016 1163 S CA 1.624 59.819 58.200 -0.008 0.000 0.974 1163 S CB -0.564 62.640 63.200 0.007 0.000 0.786 1163 S HN 0.503 nan 8.310 nan 0.000 0.492 1164 D N 0.492 120.882 120.400 -0.016 0.000 2.772 1164 D HA 0.604 5.244 4.640 0.000 0.000 0.272 1164 D C 1.156 177.425 176.300 -0.052 0.000 1.314 1164 D CA 0.131 54.125 54.000 -0.010 0.000 0.835 1164 D CB 0.110 40.908 40.800 -0.004 0.000 1.080 1164 D HN 0.314 nan 8.370 nan 0.000 0.482 1165 A N -0.011 122.739 122.820 -0.118 0.000 1.883 1165 A HA -0.133 4.187 4.320 0.000 0.000 0.217 1165 A C 0.333 177.659 177.584 -0.430 0.000 1.186 1165 A CA 0.798 52.650 52.037 -0.308 0.000 0.624 1165 A CB -0.853 17.857 19.000 -0.484 0.000 0.822 1165 A HN 0.369 nan 8.150 nan 0.000 0.444 1166 Y N 0.855 121.140 120.300 -0.024 0.000 2.477 1166 Y HA 0.356 4.906 4.550 0.000 0.000 0.349 1166 Y C 0.114 176.014 175.900 0.000 0.000 0.977 1166 Y CA -1.364 56.730 58.100 -0.010 0.000 1.214 1166 Y CB -0.058 38.385 38.460 -0.029 0.000 1.124 1166 Y HN 0.278 nan 8.280 nan 0.000 0.521 1167 D N 2.833 123.286 120.400 0.089 0.000 2.662 1167 D HA -0.099 4.541 4.640 0.000 0.000 0.233 1167 D C 1.070 177.399 176.300 0.048 0.000 1.129 1167 D CA 0.359 54.394 54.000 0.058 0.000 0.851 1167 D CB 0.859 41.697 40.800 0.064 0.000 1.152 1167 D HN 0.380 nan 8.370 nan 0.000 0.507 1168 R N 3.245 123.766 120.500 0.035 0.000 2.075 1168 R HA -0.097 4.243 4.340 0.000 0.000 0.232 1168 R C 1.210 177.518 176.300 0.013 0.000 1.126 1168 R CA 0.995 57.113 56.100 0.031 0.000 0.963 1168 R CB -0.487 29.830 30.300 0.028 0.000 0.858 1168 R HN 0.587 nan 8.270 nan 0.000 0.435 1169 D N 0.364 120.763 120.400 -0.001 0.000 2.117 1169 D HA -0.110 4.530 4.640 0.000 0.000 0.197 1169 D C 1.878 178.143 176.300 -0.057 0.000 0.987 1169 D CA 0.979 54.969 54.000 -0.017 0.000 0.829 1169 D CB -0.039 40.751 40.800 -0.017 0.000 0.961 1169 D HN 0.017 nan 8.370 nan 0.000 0.460 1170 M N 0.202 119.734 119.600 -0.113 0.000 2.279 1170 M HA -0.043 4.437 4.480 0.000 0.000 0.264 1170 M C 2.045 178.214 176.300 -0.218 0.000 1.062 1170 M CA 0.968 56.099 55.300 -0.282 0.000 1.099 1170 M CB -0.713 31.572 32.600 -0.525 0.000 1.394 1170 M HN -0.004 nan 8.290 nan 0.000 0.426 1171 R N -0.180 120.266 120.500 -0.089 0.000 2.081 1171 R HA -0.144 4.196 4.340 0.000 0.000 0.235 1171 R C 2.263 178.613 176.300 0.083 0.000 1.131 1171 R CA 1.362 57.453 56.100 -0.015 0.000 0.960 1171 R CB -0.205 30.124 30.300 0.048 0.000 0.856 1171 R HN 0.531 nan 8.270 nan 0.000 0.436 1172 Q N 0.079 119.926 119.800 0.078 0.000 2.119 1172 Q HA -0.106 4.234 4.340 0.000 0.000 0.201 1172 Q C 1.881 177.943 176.000 0.102 0.000 0.972 1172 Q CA 0.921 56.795 55.803 0.119 0.000 0.847 1172 Q CB 0.126 28.903 28.738 0.065 0.000 0.903 1172 Q HN 0.105 nan 8.270 nan 0.000 0.433 1173 K N 0.628 121.040 120.400 0.020 0.000 2.097 1173 K HA -0.087 4.233 4.320 0.000 0.000 0.206 1173 K C 2.010 178.647 176.600 0.062 0.000 1.049 1173 K CA 1.200 57.490 56.287 0.006 0.000 0.933 1173 K CB -0.434 32.012 32.500 -0.091 0.000 0.717 1173 K HN 0.171 nan 8.250 nan 0.000 0.442 1174 A N 1.538 124.380 122.820 0.035 0.000 1.877 1174 A HA -0.193 4.127 4.320 0.000 0.000 0.216 1174 A C 2.013 179.776 177.584 0.297 0.000 1.186 1174 A CA 1.407 53.559 52.037 0.191 0.000 0.620 1174 A CB -0.693 18.401 19.000 0.157 0.000 0.822 1174 A HN 0.311 nan 8.150 nan 0.000 0.443 1175 H N -0.147 119.068 119.070 0.241 0.000 2.423 1175 H HA -0.031 4.525 4.556 0.000 0.000 0.297 1175 H C 2.509 177.968 175.328 0.218 0.000 1.075 1175 H CA 1.535 57.706 56.048 0.205 0.000 1.342 1175 H CB -0.142 29.684 29.762 0.107 0.000 1.395 1175 H HN 0.494 nan 8.280 nan 0.000 0.530 1176 S N -0.108 115.759 115.700 0.278 0.000 2.345 1176 S HA -0.104 4.366 4.470 0.000 0.000 0.220 1176 S C 2.277 176.995 174.600 0.198 0.000 1.031 1176 S CA 1.483 59.799 58.200 0.194 0.000 0.996 1176 S CB -0.289 62.988 63.200 0.128 0.000 0.882 1176 S HN 0.433 nan 8.310 nan 0.000 0.445 1177 T N 1.427 116.125 114.554 0.240 0.000 2.788 1177 T HA -0.129 4.221 4.350 0.000 0.000 0.268 1177 T C 1.332 176.190 174.700 0.264 0.000 1.044 1177 T CA 0.973 63.227 62.100 0.256 0.000 1.139 1177 T CB -0.282 68.784 68.868 0.329 0.000 0.867 1177 T HN 0.559 nan 8.240 nan 0.000 0.454 1178 W N 2.503 123.873 121.300 0.116 0.000 2.358 1178 W HA -0.092 4.568 4.660 0.000 0.000 0.303 1178 W C 2.249 178.719 176.519 -0.082 0.000 1.208 1178 W CA 1.361 58.609 57.345 -0.162 0.000 1.274 1178 W CB -0.311 28.994 29.460 -0.260 0.000 1.138 1178 W HN 0.211 nan 8.180 nan 0.000 0.515 1179 K N 0.530 121.045 120.400 0.192 0.000 2.063 1179 K HA -0.240 4.080 4.320 0.000 0.000 0.208 1179 K C 2.087 178.675 176.600 -0.020 0.000 1.048 1179 K CA 1.886 58.229 56.287 0.093 0.000 0.928 1179 K CB -0.432 32.150 32.500 0.138 0.000 0.713 1179 K HN 0.210 nan 8.250 nan 0.000 0.442 1180 Q N -0.192 119.606 119.800 -0.002 0.000 2.224 1180 Q HA -0.085 4.255 4.340 0.000 0.000 0.203 1180 Q C 1.997 177.941 176.000 -0.094 0.000 0.970 1180 Q CA 1.210 56.996 55.803 -0.028 0.000 0.865 1180 Q CB -0.013 28.730 28.738 0.009 0.000 0.922 1180 Q HN 0.457 nan 8.270 nan 0.000 0.445 1181 M N -0.476 119.018 119.600 -0.178 0.000 2.460 1181 M HA -0.010 4.470 4.480 0.000 0.000 0.263 1181 M C 0.831 176.961 176.300 -0.283 0.000 1.071 1181 M CA 0.926 56.068 55.300 -0.263 0.000 1.096 1181 M CB -0.042 32.286 32.600 -0.452 0.000 1.408 1181 M HN 0.327 nan 8.290 nan 0.000 0.463 1182 G N 2.210 110.855 108.800 -0.260 0.000 2.353 1182 G HA2 -0.175 3.785 3.960 0.000 0.000 0.294 1182 G HA3 -0.175 3.785 3.960 0.000 0.000 0.294 1182 G C -0.489 174.256 174.900 -0.258 0.000 1.077 1182 G CA -0.225 44.755 45.100 -0.200 0.000 1.098 1182 G HN 0.399 nan 8.290 nan 0.000 0.511 1183 E N -0.382 119.584 120.200 -0.390 0.000 2.277 1183 E HA 0.240 4.590 4.350 0.000 0.000 0.274 1183 E C 1.605 178.135 176.600 -0.116 0.000 1.022 1183 E CA -0.151 56.029 56.400 -0.366 0.000 0.853 1183 E CB 0.951 30.187 29.700 -0.773 0.000 1.086 1183 E HN 0.742 nan 8.360 nan 0.000 0.397 1184 Q N 1.619 121.387 119.800 -0.054 0.000 2.096 1184 Q HA 0.002 4.342 4.340 0.000 0.000 0.197 1184 Q C 0.675 176.721 176.000 0.077 0.000 0.964 1184 Q CA 0.535 56.344 55.803 0.010 0.000 0.838 1184 Q CB 0.052 28.789 28.738 -0.002 0.000 0.906 1184 Q HN 0.053 nan 8.270 nan 0.000 0.444 1185 R N 2.209 122.779 120.500 0.117 0.000 2.438 1185 R HA 0.115 4.455 4.340 0.000 0.000 0.287 1185 R C -0.778 175.703 176.300 0.301 0.000 1.077 1185 R CA 0.005 56.203 56.100 0.164 0.000 1.034 1185 R CB 0.695 31.085 30.300 0.150 0.000 0.993 1185 R HN 0.235 nan 8.270 nan 0.000 0.459 1186 E N 2.317 122.623 120.200 0.175 0.000 2.392 1186 E HA 0.048 4.398 4.350 0.000 0.000 0.259 1186 E C -0.584 175.908 176.600 -0.179 0.000 1.108 1186 E CA -0.645 55.832 56.400 0.129 0.000 0.916 1186 E CB 0.626 30.362 29.700 0.059 0.000 0.989 1186 E HN 0.291 nan 8.360 nan 0.000 0.432 1187 L N 3.186 124.061 121.223 -0.580 0.000 2.315 1187 L HA 0.034 4.374 4.340 0.000 0.000 0.283 1187 L C -0.166 176.466 176.870 -0.396 0.000 1.089 1187 L CA 0.113 54.327 54.840 -1.043 0.000 0.833 1187 L CB 0.338 41.616 42.059 -1.302 0.000 1.170 1187 L HN 0.328 nan 8.230 nan 0.000 0.442 1188 Q N 3.986 123.559 119.800 -0.379 0.000 2.471 1188 Q HA 0.308 4.648 4.340 0.000 0.000 0.223 1188 Q C -0.501 175.438 176.000 -0.101 0.000 1.045 1188 Q CA -0.035 55.637 55.803 -0.219 0.000 0.956 1188 Q CB 0.896 29.306 28.738 -0.547 0.000 1.249 1188 Q HN 0.737 nan 8.270 nan 0.000 0.549 1189 E N -1.357 118.872 120.200 0.050 0.000 2.335 1189 E HA 0.605 4.955 4.350 0.000 0.000 0.280 1189 E C -1.261 175.431 176.600 0.154 0.000 0.918 1189 E CA -0.386 56.062 56.400 0.080 0.000 0.765 1189 E CB 1.525 31.305 29.700 0.134 0.000 1.218 1189 E HN 0.705 nan 8.360 nan 0.000 0.425 1190 G N 1.175 110.035 108.800 0.100 0.000 2.340 1190 G HA2 0.279 4.239 3.960 0.000 0.000 0.299 1190 G HA3 0.279 4.239 3.960 0.000 0.000 0.299 1190 G C -1.272 173.655 174.900 0.044 0.000 1.291 1190 G CA -0.596 44.572 45.100 0.114 0.000 0.841 1190 G HN 0.353 nan 8.290 nan 0.000 0.500 1191 T N 0.641 115.229 114.554 0.055 0.000 2.799 1191 T HA 0.484 4.834 4.350 0.000 0.000 0.286 1191 T C -1.117 173.648 174.700 0.108 0.000 0.973 1191 T CA 0.118 62.248 62.100 0.050 0.000 1.035 1191 T CB 0.962 69.853 68.868 0.038 0.000 0.932 1191 T HN 0.480 nan 8.240 nan 0.000 0.469 1192 Y N 3.965 124.258 120.300 -0.012 0.000 2.328 1192 Y HA 0.597 5.147 4.550 0.000 0.000 0.337 1192 Y C -0.510 175.407 175.900 0.029 0.000 1.008 1192 Y CA -0.838 57.267 58.100 0.009 0.000 1.129 1192 Y CB 0.906 39.358 38.460 -0.014 0.000 1.185 1192 Y HN 0.421 nan 8.280 nan 0.000 0.476 1193 V N 8.874 128.542 119.914 -0.410 0.000 2.459 1193 V HA 0.459 4.579 4.120 0.000 0.000 0.295 1193 V C -0.823 174.969 176.094 -0.502 0.000 1.029 1193 V CA -0.825 61.299 62.300 -0.293 0.000 0.874 1193 V CB 1.424 33.136 31.823 -0.185 0.000 0.985 1193 V HN 0.909 nan 8.190 nan 0.000 0.438 1194 M N 7.681 127.145 119.600 -0.226 0.000 2.336 1194 M HA 0.605 5.086 4.480 0.000 0.000 0.342 1194 M C -1.747 174.511 176.300 -0.071 0.000 1.128 1194 M CA -0.512 54.718 55.300 -0.116 0.000 1.016 1194 M CB 1.359 33.999 32.600 0.067 0.000 1.665 1194 M HN 0.698 nan 8.290 nan 0.000 0.445 1195 L N 2.659 123.869 121.223 -0.021 0.000 2.376 1195 L HA 0.769 5.109 4.340 0.000 0.000 0.258 1195 L C 0.816 177.751 176.870 0.107 0.000 1.013 1195 L CA -0.651 54.202 54.840 0.022 0.000 0.822 1195 L CB 0.111 42.160 42.059 -0.018 0.000 1.388 1195 L HN 0.707 nan 8.230 nan 0.000 0.413 1196 G N -0.235 108.641 108.800 0.127 0.000 2.446 1196 G HA2 0.324 4.284 3.960 0.000 0.000 0.217 1196 G HA3 0.324 4.284 3.960 0.000 0.000 0.217 1196 G C 0.792 175.822 174.900 0.217 0.000 1.168 1196 G CA 1.073 46.278 45.100 0.174 0.000 0.771 1196 G HN 1.532 nan 8.290 nan 0.000 0.551 1197 G N -0.086 108.794 108.800 0.133 0.000 2.681 1197 G HA2 -0.114 3.846 3.960 0.000 0.000 0.220 1197 G HA3 -0.114 3.846 3.960 0.000 0.000 0.220 1197 G C -0.915 174.038 174.900 0.088 0.000 1.353 1197 G CA 0.292 45.447 45.100 0.091 0.000 0.872 1197 G HN 0.477 nan 8.290 nan 0.000 0.557 1198 P HA 0.078 nan 4.420 nan 0.000 0.240 1198 P C 0.674 177.938 177.300 -0.060 0.000 1.190 1198 P CA 0.822 63.778 63.100 -0.240 0.000 0.781 1198 P CB -0.352 31.118 31.700 -0.384 0.000 0.931 1199 N N 0.075 118.787 118.700 0.020 0.000 2.453 1199 N HA 0.038 4.778 4.740 0.000 0.000 0.253 1199 N C -0.458 175.208 175.510 0.261 0.000 1.252 1199 N CA -0.335 52.766 53.050 0.086 0.000 0.917 1199 N CB 0.009 38.526 38.487 0.050 0.000 1.117 1199 N HN -0.089 nan 8.380 nan 0.000 0.442 1200 F N -0.172 119.742 119.950 -0.060 0.000 2.370 1200 F HA 0.199 4.726 4.527 0.000 0.000 0.319 1200 F C 1.092 176.873 175.800 -0.032 0.000 1.129 1200 F CA -1.061 56.911 58.000 -0.046 0.000 1.109 1200 F CB 0.816 39.791 39.000 -0.041 0.000 1.262 1200 F HN 0.439 nan 8.300 nan 0.000 0.534 1201 E N 0.384 120.626 120.200 0.070 0.000 2.404 1201 E HA 0.112 4.462 4.350 0.000 0.000 0.261 1201 E C 0.020 176.642 176.600 0.037 0.000 1.074 1201 E CA -0.160 56.252 56.400 0.019 0.000 0.917 1201 E CB 0.396 30.068 29.700 -0.048 0.000 0.965 1201 E HN 0.493 nan 8.360 nan 0.000 0.433 1202 T N -1.995 112.574 114.554 0.024 0.000 2.847 1202 T HA 0.193 4.543 4.350 0.000 0.000 0.279 1202 T C 1.234 175.921 174.700 -0.023 0.000 0.984 1202 T CA -0.832 61.283 62.100 0.027 0.000 0.988 1202 T CB 0.845 69.745 68.868 0.053 0.000 1.040 1202 T HN 0.117 nan 8.240 nan 0.000 0.528 1203 V N 1.590 121.458 119.914 -0.076 0.000 2.287 1203 V HA -0.154 3.966 4.120 0.000 0.000 0.248 1203 V C 3.135 179.146 176.094 -0.138 0.000 1.053 1203 V CA 2.434 64.599 62.300 -0.226 0.000 1.027 1203 V CB -1.653 29.760 31.823 -0.683 0.000 0.646 1203 V HN 1.088 nan 8.190 nan 0.000 0.447 1204 A N -0.441 122.366 122.820 -0.021 0.000 1.940 1204 A HA -0.279 4.041 4.320 0.000 0.000 0.219 1204 A C 2.157 179.746 177.584 0.008 0.000 1.176 1204 A CA 2.110 54.171 52.037 0.040 0.000 0.631 1204 A CB -0.483 18.582 19.000 0.109 0.000 0.814 1204 A HN 0.671 nan 8.150 nan 0.000 0.446 1205 E N -0.972 119.229 120.200 0.002 0.000 2.106 1205 E HA -0.148 4.202 4.350 0.000 0.000 0.192 1205 E C 2.078 178.659 176.600 -0.032 0.000 0.984 1205 E CA 1.122 57.518 56.400 -0.007 0.000 0.806 1205 E CB -0.361 29.337 29.700 -0.003 0.000 0.750 1205 E HN 0.688 nan 8.360 nan 0.000 0.458 1206 C N 0.789 120.058 119.300 -0.051 0.000 2.432 1206 C HA -0.097 4.363 4.460 0.000 0.000 0.277 1206 C C 2.584 177.536 174.990 -0.063 0.000 1.249 1206 C CA 0.606 59.583 59.018 -0.068 0.000 1.725 1206 C CB -0.863 26.828 27.740 -0.082 0.000 2.028 1206 C HN 0.392 nan 8.230 nan 0.000 0.477 1207 R N 0.470 120.935 120.500 -0.059 0.000 2.073 1207 R HA -0.121 4.219 4.340 0.000 0.000 0.234 1207 R C 2.269 178.551 176.300 -0.030 0.000 1.134 1207 R CA 1.313 57.385 56.100 -0.047 0.000 0.952 1207 R CB -0.656 29.622 30.300 -0.037 0.000 0.850 1207 R HN 0.566 nan 8.270 nan 0.000 0.433 1208 L N 1.191 122.404 121.223 -0.017 0.000 2.012 1208 L HA -0.220 4.120 4.340 0.000 0.000 0.210 1208 L C 2.132 178.996 176.870 -0.010 0.000 1.073 1208 L CA 1.539 56.377 54.840 -0.003 0.000 0.748 1208 L CB -0.236 41.828 42.059 0.009 0.000 0.891 1208 L HN 0.201 nan 8.230 nan 0.000 0.431 1209 L N -0.312 120.896 121.223 -0.025 0.000 2.042 1209 L HA -0.241 4.099 4.340 0.000 0.000 0.210 1209 L C 2.846 179.690 176.870 -0.044 0.000 1.076 1209 L CA 1.370 56.188 54.840 -0.037 0.000 0.749 1209 L CB -0.571 41.450 42.059 -0.065 0.000 0.893 1209 L HN 0.308 nan 8.230 nan 0.000 0.432 1210 R N 0.730 121.198 120.500 -0.054 0.000 2.092 1210 R HA -0.123 4.217 4.340 0.000 0.000 0.231 1210 R C 1.887 178.161 176.300 -0.044 0.000 1.119 1210 R CA 1.479 57.541 56.100 -0.064 0.000 0.970 1210 R CB -0.531 29.723 30.300 -0.076 0.000 0.864 1210 R HN 0.311 nan 8.270 nan 0.000 0.440 1211 N N 0.052 118.735 118.700 -0.028 0.000 2.453 1211 N HA -0.099 4.641 4.740 0.000 0.000 0.183 1211 N C 0.911 176.420 175.510 -0.002 0.000 1.041 1211 N CA 0.614 53.655 53.050 -0.015 0.000 0.900 1211 N CB -0.065 38.418 38.487 -0.007 0.000 0.961 1211 N HN 0.163 nan 8.380 nan 0.000 0.443 1212 L N -0.289 120.936 121.223 0.004 0.000 2.478 1212 L HA 0.154 4.494 4.340 0.000 0.000 0.223 1212 L C 1.380 178.263 176.870 0.021 0.000 1.140 1212 L CA 0.701 55.557 54.840 0.026 0.000 0.842 1212 L CB -0.657 41.426 42.059 0.040 0.000 0.953 1212 L HN 0.330 nan 8.230 nan 0.000 0.452 1213 G N -1.894 106.904 108.800 -0.003 0.000 2.148 1213 G HA2 -0.145 3.815 3.960 0.000 0.000 0.203 1213 G HA3 -0.145 3.815 3.960 0.000 0.000 0.203 1213 G C 0.459 175.348 174.900 -0.018 0.000 0.993 1213 G CA -0.009 45.086 45.100 -0.008 0.000 0.661 1213 G HN 0.646 nan 8.290 nan 0.000 0.518 1214 A N -0.088 122.713 122.820 -0.032 0.000 2.340 1214 A HA 0.654 4.974 4.320 0.000 0.000 0.268 1214 A C 0.933 178.472 177.584 -0.075 0.000 1.100 1214 A CA 0.534 52.545 52.037 -0.044 0.000 0.803 1214 A CB 0.505 19.466 19.000 -0.066 0.000 1.043 1214 A HN 0.158 nan 8.150 nan 0.000 0.488 1215 D N 0.241 120.613 120.400 -0.047 0.000 2.431 1215 D HA 0.335 4.975 4.640 0.000 0.000 0.227 1215 D C 0.487 176.800 176.300 0.022 0.000 1.030 1215 D CA 1.319 55.268 54.000 -0.084 0.000 0.897 1215 D CB 0.630 41.445 40.800 0.026 0.000 1.058 1215 D HN 0.673 nan 8.370 nan 0.000 0.500 1216 A N 0.613 123.467 122.820 0.057 0.000 2.539 1216 A HA 0.580 4.900 4.320 0.000 0.000 0.296 1216 A C -1.431 176.039 177.584 -0.190 0.000 1.073 1216 A CA -0.570 51.499 52.037 0.053 0.000 0.700 1216 A CB 2.461 21.597 19.000 0.225 0.000 1.296 1216 A HN -0.064 nan 8.150 nan 0.000 0.405 1217 V N 0.832 120.604 119.914 -0.237 0.000 2.656 1217 V HA 0.931 5.051 4.120 0.000 0.000 0.307 1217 V C 0.186 176.051 176.094 -0.381 0.000 1.051 1217 V CA 0.711 62.767 62.300 -0.408 0.000 0.893 1217 V CB 1.770 33.427 31.823 -0.277 0.000 0.999 1217 V HN 1.867 nan 8.190 nan 0.000 0.426 1218 G N 4.481 112.985 108.800 -0.494 0.000 2.721 1218 G HA2 0.530 4.490 3.960 0.000 0.000 0.296 1218 G HA3 0.530 4.490 3.960 0.000 0.000 0.296 1218 G C -0.826 174.100 174.900 0.043 0.000 1.383 1218 G CA -0.634 44.422 45.100 -0.073 0.000 0.788 1218 G HN 0.685 nan 8.290 nan 0.000 0.500 1219 M N 1.256 121.001 119.600 0.243 0.000 2.692 1219 M HA 0.345 4.825 4.480 0.000 0.000 0.372 1219 M C 0.372 176.928 176.300 0.428 0.000 1.192 1219 M CA -0.356 55.134 55.300 0.318 0.000 0.928 1219 M CB 0.810 33.650 32.600 0.400 0.000 1.366 1219 M HN 0.596 nan 8.290 nan 0.000 0.517 1220 S N -2.614 113.323 115.700 0.394 0.000 3.070 1220 S HA 0.633 5.103 4.470 0.000 0.000 0.320 1220 S C 0.579 175.254 174.600 0.125 0.000 1.215 1220 S CA 0.265 58.624 58.200 0.265 0.000 0.956 1220 S CB 1.526 64.877 63.200 0.251 0.000 1.337 1220 S HN 0.232 nan 8.310 nan 0.000 0.639 1221 T N 0.233 114.772 114.554 -0.024 0.000 12.278 1221 T HA -0.275 4.075 4.350 0.000 0.000 0.418 1221 T C 1.386 175.991 174.700 -0.159 0.000 1.446 1221 T CA 1.841 63.859 62.100 -0.136 0.000 2.394 1221 T CB -2.187 66.488 68.868 -0.322 0.000 2.852 1221 T HN 0.971 nan 8.240 nan 0.000 0.835 1222 V N 2.875 122.689 119.914 -0.167 0.000 2.282 1222 V HA -0.165 3.955 4.120 0.000 0.000 0.249 1222 V C -0.214 175.671 176.094 -0.348 0.000 1.057 1222 V CA 2.800 64.898 62.300 -0.337 0.000 1.032 1222 V CB -1.508 30.050 31.823 -0.440 0.000 0.645 1222 V HN 0.449 nan 8.190 nan 0.000 0.447 1223 P HA -0.137 nan 4.420 nan 0.000 0.215 1223 P C 1.505 178.656 177.300 -0.249 0.000 1.153 1223 P CA 1.340 64.164 63.100 -0.460 0.000 0.853 1223 P CB 0.022 31.350 31.700 -0.620 0.000 0.788 1224 E N -0.687 119.402 120.200 -0.186 0.000 2.051 1224 E HA -0.122 4.228 4.350 0.000 0.000 0.192 1224 E C 2.032 178.556 176.600 -0.128 0.000 0.991 1224 E CA 0.988 57.306 56.400 -0.138 0.000 0.799 1224 E CB -1.260 28.372 29.700 -0.113 0.000 0.748 1224 E HN -0.020 nan 8.360 nan 0.000 0.449 1225 V N 0.992 120.829 119.914 -0.128 0.000 2.332 1225 V HA -0.266 3.854 4.120 0.000 0.000 0.248 1225 V C 2.147 178.184 176.094 -0.096 0.000 1.055 1225 V CA 1.604 63.832 62.300 -0.121 0.000 1.038 1225 V CB -0.447 31.321 31.823 -0.091 0.000 0.651 1225 V HN 0.280 nan 8.190 nan 0.000 0.450 1226 I N -0.538 119.982 120.570 -0.082 0.000 2.226 1226 I HA -0.197 3.973 4.170 0.000 0.000 0.245 1226 I C 2.352 178.441 176.117 -0.046 0.000 1.100 1226 I CA 1.238 62.511 61.300 -0.046 0.000 1.374 1226 I CB -0.348 37.607 38.000 -0.075 0.000 1.057 1226 I HN 0.149 nan 8.210 nan 0.000 0.413 1227 V N 0.926 120.787 119.914 -0.088 0.000 2.427 1227 V HA -0.248 3.872 4.120 0.000 0.000 0.248 1227 V C 2.684 178.736 176.094 -0.070 0.000 1.051 1227 V CA 1.823 64.068 62.300 -0.092 0.000 1.048 1227 V CB -0.880 30.854 31.823 -0.149 0.000 0.666 1227 V HN 0.473 nan 8.190 nan 0.000 0.456 1228 A N 0.061 122.831 122.820 -0.084 0.000 1.877 1228 A HA -0.206 4.114 4.320 0.000 0.000 0.216 1228 A C 2.341 179.895 177.584 -0.050 0.000 1.186 1228 A CA 1.559 53.552 52.037 -0.073 0.000 0.620 1228 A CB -0.454 18.497 19.000 -0.081 0.000 0.822 1228 A HN 0.388 nan 8.150 nan 0.000 0.443 1229 R N -0.835 119.636 120.500 -0.048 0.000 2.092 1229 R HA -0.110 4.230 4.340 0.000 0.000 0.231 1229 R C 2.111 178.417 176.300 0.009 0.000 1.119 1229 R CA 1.432 57.511 56.100 -0.034 0.000 0.970 1229 R CB -1.184 29.085 30.300 -0.050 0.000 0.864 1229 R HN 0.859 nan 8.270 nan 0.000 0.440 1230 H N 0.501 119.537 119.070 -0.057 0.000 2.387 1230 H HA -0.114 4.442 4.556 0.000 0.000 0.299 1230 H C 1.292 176.610 175.328 -0.017 0.000 1.090 1230 H CA 1.854 57.880 56.048 -0.036 0.000 1.332 1230 H CB 0.268 29.998 29.762 -0.053 0.000 1.386 1230 H HN 0.321 nan 8.280 nan 0.000 0.516 1231 C N -0.686 118.572 119.300 -0.071 0.000 2.693 1231 C HA 0.566 5.026 4.460 0.000 0.000 0.286 1231 C C 1.623 176.592 174.990 -0.034 0.000 1.277 1231 C CA 0.226 59.207 59.018 -0.062 0.000 1.705 1231 C CB -0.625 27.111 27.740 -0.006 0.000 1.879 1231 C HN 0.731 nan 8.230 nan 0.000 0.607 1232 G N 0.997 109.768 108.800 -0.048 0.000 2.132 1232 G HA2 -0.200 3.760 3.960 0.000 0.000 0.234 1232 G HA3 -0.200 3.760 3.960 0.000 0.000 0.234 1232 G C -0.195 174.696 174.900 -0.016 0.000 0.989 1232 G CA 0.196 45.279 45.100 -0.030 0.000 0.676 1232 G HN 0.659 nan 8.290 nan 0.000 0.522 1233 L N 0.109 121.320 121.223 -0.020 0.000 2.395 1233 L HA 0.463 4.803 4.340 0.000 0.000 0.269 1233 L C 1.303 178.161 176.870 -0.020 0.000 1.133 1233 L CA -0.842 53.990 54.840 -0.013 0.000 0.812 1233 L CB 0.881 42.930 42.059 -0.016 0.000 1.125 1233 L HN 0.274 nan 8.230 nan 0.000 0.452 1234 R N 1.748 122.248 120.500 0.000 0.000 2.438 1234 R HA 0.506 4.846 4.340 0.000 0.000 0.287 1234 R C -1.329 174.980 176.300 0.016 0.000 1.077 1234 R CA -0.364 55.747 56.100 0.018 0.000 1.034 1234 R CB 0.915 31.247 30.300 0.053 0.000 0.993 1234 R HN 0.432 nan 8.270 nan 0.000 0.459 1235 V N 5.968 125.885 119.914 0.004 0.000 2.656 1235 V HA 0.605 4.725 4.120 0.000 0.000 0.307 1235 V C -0.900 175.264 176.094 0.116 0.000 1.051 1235 V CA -0.639 61.642 62.300 -0.033 0.000 0.893 1235 V CB 1.492 33.204 31.823 -0.184 0.000 0.999 1235 V HN 0.786 nan 8.190 nan 0.000 0.426 1236 F N 1.524 121.447 119.950 -0.045 0.000 2.678 1236 F HA 1.007 5.534 4.527 0.000 0.000 0.308 1236 F C -0.234 175.482 175.800 -0.139 0.000 1.118 1236 F CA -0.339 57.629 58.000 -0.054 0.000 0.959 1236 F CB 1.702 40.634 39.000 -0.114 0.000 1.305 1236 F HN 0.843 nan 8.300 nan 0.000 0.443 1237 G N 0.848 109.524 108.800 -0.207 0.000 2.550 1237 G HA2 0.656 4.616 3.960 0.000 0.000 0.293 1237 G HA3 0.656 4.616 3.960 0.000 0.000 0.293 1237 G C -2.535 171.917 174.900 -0.746 0.000 1.402 1237 G CA -0.977 43.881 45.100 -0.404 0.000 0.784 1237 G HN 0.674 nan 8.290 nan 0.000 0.482 1238 F N -0.448 119.484 119.950 -0.029 0.000 2.613 1238 F HA 0.738 5.265 4.527 0.000 0.000 0.310 1238 F C 0.263 176.037 175.800 -0.043 0.000 1.085 1238 F CA -0.888 57.099 58.000 -0.021 0.000 0.945 1238 F CB 2.684 41.710 39.000 0.043 0.000 1.298 1238 F HN 0.352 nan 8.300 nan 0.000 0.455 1239 S N 2.089 117.883 115.700 0.156 0.000 2.454 1239 S HA 0.533 5.003 4.470 0.000 0.000 0.306 1239 S C -0.997 173.663 174.600 0.100 0.000 1.100 1239 S CA -0.623 57.646 58.200 0.115 0.000 1.087 1239 S CB 1.268 64.558 63.200 0.151 0.000 1.019 1239 S HN 0.584 nan 8.310 nan 0.000 0.480 1240 L N 5.152 126.432 121.223 0.095 0.000 2.257 1240 L HA 0.451 4.791 4.340 0.000 0.000 0.290 1240 L C -0.896 176.008 176.870 0.057 0.000 1.044 1240 L CA -0.751 54.126 54.840 0.062 0.000 0.810 1240 L CB 0.290 42.390 42.059 0.070 0.000 1.193 1240 L HN 0.540 nan 8.230 nan 0.000 0.425 1241 I N 5.305 125.885 120.570 0.018 0.000 2.389 1241 I HA 0.002 4.172 4.170 0.000 0.000 0.295 1241 I C 1.597 177.746 176.117 0.052 0.000 1.117 1241 I CA 0.240 61.565 61.300 0.042 0.000 1.317 1241 I CB 0.487 38.494 38.000 0.012 0.000 1.431 1241 I HN 0.634 nan 8.210 nan 0.000 0.521 1242 T N 2.310 116.907 114.554 0.072 0.000 3.081 1242 T HA 0.107 4.457 4.350 0.000 0.000 0.250 1242 T C 0.436 175.185 174.700 0.083 0.000 1.100 1242 T CA -0.107 62.036 62.100 0.073 0.000 1.038 1242 T CB -0.283 68.638 68.868 0.089 0.000 0.962 1242 T HN 0.688 nan 8.240 nan 0.000 0.516 1243 N N -0.731 118.024 118.700 0.090 0.000 2.935 1243 N HA 0.331 5.071 4.740 0.000 0.000 0.248 1243 N C -2.073 173.489 175.510 0.087 0.000 1.276 1243 N CA -1.238 51.870 53.050 0.098 0.000 0.906 1243 N CB 1.231 39.800 38.487 0.137 0.000 1.564 1243 N HN -0.034 nan 8.380 nan 0.000 0.500 1244 K N 1.138 121.586 120.400 0.079 0.000 2.240 1244 K HA 0.419 4.739 4.320 0.000 0.000 0.271 1244 K C -0.054 176.572 176.600 0.042 0.000 1.018 1244 K CA -1.024 55.301 56.287 0.063 0.000 0.874 1244 K CB 1.728 34.263 32.500 0.059 0.000 1.098 1244 K HN 0.520 nan 8.250 nan 0.000 0.458 1245 V N 1.173 121.095 119.914 0.014 0.000 2.999 1245 V HA 0.138 4.258 4.120 0.000 0.000 0.307 1245 V C 0.405 176.491 176.094 -0.013 0.000 1.084 1245 V CA -0.630 61.667 62.300 -0.005 0.000 1.155 1245 V CB 0.203 31.997 31.823 -0.050 0.000 0.975 1245 V HN 0.480 nan 8.190 nan 0.000 0.490 1246 I N 5.688 126.249 120.570 -0.014 0.000 2.452 1246 I HA 0.185 4.355 4.170 0.000 0.000 0.287 1246 I C 0.804 176.865 176.117 -0.094 0.000 1.079 1246 I CA 0.143 61.418 61.300 -0.042 0.000 1.387 1246 I CB 0.939 38.918 38.000 -0.035 0.000 1.404 1246 I HN 0.753 nan 8.210 nan 0.000 0.522 1247 M N 4.118 123.656 119.600 -0.104 0.000 2.313 1247 M HA 0.130 4.610 4.480 0.000 0.000 0.273 1247 M C 0.114 176.299 176.300 -0.192 0.000 1.049 1247 M CA 0.221 55.439 55.300 -0.136 0.000 1.004 1247 M CB -0.170 32.376 32.600 -0.090 0.000 1.461 1247 M HN 0.555 nan 8.290 nan 0.000 0.514 1248 D N -1.596 118.687 120.400 -0.195 0.000 2.490 1248 D HA 0.171 4.811 4.640 0.000 0.000 0.232 1248 D C -0.195 175.958 176.300 -0.245 0.000 1.053 1248 D CA -0.490 53.393 54.000 -0.195 0.000 0.914 1248 D CB 0.906 41.672 40.800 -0.058 0.000 1.431 1248 D HN 0.025 nan 8.370 nan 0.000 0.483 1249 Y N -0.199 120.105 120.300 0.007 0.000 2.546 1249 Y HA 0.073 4.623 4.550 0.000 0.000 0.287 1249 Y C 0.665 176.569 175.900 0.007 0.000 1.158 1249 Y CA 0.160 58.265 58.100 0.007 0.000 1.307 1249 Y CB 0.348 38.811 38.460 0.005 0.000 1.036 1249 Y HN 0.279 nan 8.280 nan 0.000 0.532 1258 E N 1.256 121.438 120.200 -0.030 0.000 2.171 1258 E HA -0.207 4.143 4.350 0.000 0.000 0.197 1258 E C 1.177 177.721 176.600 -0.093 0.000 0.997 1258 E CA 1.815 58.165 56.400 -0.083 0.000 0.810 1258 E CB 0.074 29.774 29.700 0.001 0.000 0.738 1258 E HN 0.711 nan 8.360 nan 0.000 0.467 1259 E N -0.320 119.848 120.200 -0.052 0.000 2.152 1259 E HA -0.114 4.236 4.350 0.000 0.000 0.192 1259 E C 2.154 178.722 176.600 -0.053 0.000 0.983 1259 E CA 0.920 57.298 56.400 -0.036 0.000 0.818 1259 E CB 0.271 29.967 29.700 -0.008 0.000 0.758 1259 E HN 0.161 nan 8.360 nan 0.000 0.467 1260 V N 1.485 121.350 119.914 -0.082 0.000 2.358 1260 V HA -0.230 3.890 4.120 0.000 0.000 0.246 1260 V C 2.275 178.302 176.094 -0.112 0.000 1.047 1260 V CA 1.338 63.592 62.300 -0.075 0.000 1.035 1260 V CB -0.391 31.397 31.823 -0.059 0.000 0.658 1260 V HN 0.254 nan 8.190 nan 0.000 0.452 1261 L N -0.085 121.007 121.223 -0.217 0.000 2.046 1261 L HA -0.198 4.142 4.340 0.000 0.000 0.208 1261 L C 2.664 179.482 176.870 -0.088 0.000 1.077 1261 L CA 1.869 56.603 54.840 -0.176 0.000 0.747 1261 L CB -0.578 41.336 42.059 -0.241 0.000 0.896 1261 L HN 0.378 nan 8.230 nan 0.000 0.432 1262 E N 0.733 120.887 120.200 -0.077 0.000 2.031 1262 E HA -0.222 4.128 4.350 0.000 0.000 0.193 1262 E C 2.136 178.720 176.600 -0.028 0.000 0.994 1262 E CA 1.722 58.097 56.400 -0.043 0.000 0.800 1262 E CB -0.253 29.426 29.700 -0.035 0.000 0.752 1262 E HN 0.333 nan 8.360 nan 0.000 0.447 1263 A N 0.222 123.028 122.820 -0.025 0.000 1.948 1263 A HA -0.122 4.198 4.320 0.000 0.000 0.220 1263 A C 2.447 180.029 177.584 -0.004 0.000 1.177 1263 A CA 2.092 54.124 52.037 -0.009 0.000 0.636 1263 A CB -1.412 17.586 19.000 -0.003 0.000 0.815 1263 A HN 0.435 nan 8.150 nan 0.000 0.449 1264 G N -0.435 108.359 108.800 -0.010 0.000 2.404 1264 G HA2 -0.200 3.760 3.960 0.000 0.000 0.215 1264 G HA3 -0.200 3.760 3.960 0.000 0.000 0.215 1264 G C 1.667 176.569 174.900 0.004 0.000 1.174 1264 G CA 0.986 46.087 45.100 0.002 0.000 0.780 1264 G HN 0.574 nan 8.290 nan 0.000 0.537 1265 K N 0.130 120.525 120.400 -0.007 0.000 2.063 1265 K HA -0.113 4.207 4.320 0.000 0.000 0.208 1265 K C 2.702 179.301 176.600 -0.002 0.000 1.048 1265 K CA 1.416 57.700 56.287 -0.005 0.000 0.928 1265 K CB -0.202 32.291 32.500 -0.013 0.000 0.713 1265 K HN 0.352 nan 8.250 nan 0.000 0.442 1266 Q N -0.028 119.770 119.800 -0.004 0.000 2.119 1266 Q HA -0.067 4.273 4.340 0.000 0.000 0.201 1266 Q C 2.171 178.173 176.000 0.004 0.000 0.972 1266 Q CA 1.140 56.940 55.803 -0.005 0.000 0.847 1266 Q CB -0.066 28.666 28.738 -0.009 0.000 0.903 1266 Q HN 0.339 nan 8.270 nan 0.000 0.433 1267 A N 1.042 123.870 122.820 0.013 0.000 1.969 1267 A HA -0.081 4.239 4.320 0.000 0.000 0.218 1267 A C 2.258 179.864 177.584 0.036 0.000 1.169 1267 A CA 1.420 53.475 52.037 0.030 0.000 0.635 1267 A CB -0.588 18.430 19.000 0.030 0.000 0.810 1267 A HN 0.384 nan 8.150 nan 0.000 0.445 1268 A N -0.861 121.976 122.820 0.027 0.000 1.858 1268 A HA -0.194 4.126 4.320 0.000 0.000 0.216 1268 A C 2.131 179.731 177.584 0.027 0.000 1.190 1268 A CA 1.623 53.678 52.037 0.030 0.000 0.617 1268 A CB -0.538 18.476 19.000 0.024 0.000 0.827 1268 A HN 0.489 nan 8.150 nan 0.000 0.443 1269 Q N -0.402 119.407 119.800 0.015 0.000 2.096 1269 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 1269 Q C 2.093 178.100 176.000 0.012 0.000 0.982 1269 Q CA 1.972 57.780 55.803 0.008 0.000 0.850 1269 Q CB -0.378 28.358 28.738 -0.003 0.000 0.901 1269 Q HN 0.651 nan 8.270 nan 0.000 0.422 1270 K N 1.137 121.544 120.400 0.012 0.000 2.026 1270 K HA -0.152 4.168 4.320 0.000 0.000 0.208 1270 K C 1.935 178.578 176.600 0.072 0.000 1.048 1270 K CA 0.849 57.140 56.287 0.008 0.000 0.929 1270 K CB -0.621 31.881 32.500 0.003 0.000 0.713 1270 K HN 0.134 nan 8.250 nan 0.000 0.439 1271 L N 1.408 122.686 121.223 0.092 0.000 2.083 1271 L HA -0.085 4.255 4.340 0.000 0.000 0.209 1271 L C 1.742 178.663 176.870 0.084 0.000 1.083 1271 L CA 1.807 56.719 54.840 0.120 0.000 0.752 1271 L CB -0.557 41.545 42.059 0.072 0.000 0.899 1271 L HN 0.324 nan 8.230 nan 0.000 0.433 1272 E N -0.905 119.326 120.200 0.052 0.000 2.051 1272 E HA -0.306 4.044 4.350 0.000 0.000 0.192 1272 E C 2.101 178.724 176.600 0.039 0.000 0.991 1272 E CA 1.473 57.892 56.400 0.032 0.000 0.799 1272 E CB -0.179 29.534 29.700 0.021 0.000 0.748 1272 E HN 0.657 nan 8.360 nan 0.000 0.449 1273 Q N 0.029 119.859 119.800 0.050 0.000 2.079 1273 Q HA -0.201 4.139 4.340 0.000 0.000 0.200 1273 Q C 2.058 178.125 176.000 0.112 0.000 0.974 1273 Q CA 1.137 56.969 55.803 0.049 0.000 0.840 1273 Q CB -0.148 28.600 28.738 0.016 0.000 0.898 1273 Q HN 0.229 nan 8.270 nan 0.000 0.430 1274 F N 0.683 120.596 119.950 -0.061 0.000 2.126 1274 F HA -0.178 4.349 4.527 0.000 0.000 0.299 1274 F C 1.931 177.702 175.800 -0.048 0.000 1.096 1274 F CA 1.148 59.111 58.000 -0.061 0.000 1.255 1274 F CB -0.632 38.331 39.000 -0.061 0.000 0.997 1274 F HN -0.068 nan 8.300 nan 0.000 0.479 1275 V N -0.549 119.299 119.914 -0.110 0.000 2.427 1275 V HA -0.264 3.856 4.120 0.000 0.000 0.248 1275 V C 2.506 178.577 176.094 -0.038 0.000 1.051 1275 V CA 1.920 64.136 62.300 -0.140 0.000 1.048 1275 V CB -0.974 30.814 31.823 -0.058 0.000 0.666 1275 V HN 0.326 nan 8.190 nan 0.000 0.456 1276 S N 0.300 115.998 115.700 -0.004 0.000 2.359 1276 S HA -0.183 4.287 4.470 0.000 0.000 0.224 1276 S C 1.889 176.499 174.600 0.016 0.000 1.035 1276 S CA 1.512 59.718 58.200 0.010 0.000 1.018 1276 S CB -0.412 62.796 63.200 0.014 0.000 0.876 1276 S HN 0.349 nan 8.310 nan 0.000 0.448 1277 L N 1.003 122.243 121.223 0.029 0.000 2.042 1277 L HA -0.033 4.307 4.340 0.000 0.000 0.210 1277 L C 2.051 178.933 176.870 0.020 0.000 1.076 1277 L CA 1.154 56.018 54.840 0.040 0.000 0.749 1277 L CB -0.930 41.183 42.059 0.091 0.000 0.893 1277 L HN 0.238 nan 8.230 nan 0.000 0.432 1278 L N -1.174 120.033 121.223 -0.027 0.000 2.353 1278 L HA -0.169 4.171 4.340 0.000 0.000 0.220 1278 L C 2.292 179.171 176.870 0.015 0.000 1.133 1278 L CA 1.344 56.152 54.840 -0.053 0.000 0.798 1278 L CB -0.680 41.290 42.059 -0.149 0.000 0.922 1278 L HN 0.264 nan 8.230 nan 0.000 0.445 1279 M N -1.258 118.365 119.600 0.039 0.000 2.149 1279 M HA -0.137 4.343 4.480 0.000 0.000 0.261 1279 M C 2.219 178.538 176.300 0.032 0.000 1.064 1279 M CA 1.649 56.980 55.300 0.051 0.000 1.102 1279 M CB -1.374 31.246 32.600 0.034 0.000 1.369 1279 M HN 0.322 nan 8.290 nan 0.000 0.408 1280 A N -1.196 121.636 122.820 0.019 0.000 2.209 1280 A HA 0.021 4.341 4.320 0.000 0.000 0.212 1280 A C 2.169 179.757 177.584 0.006 0.000 1.158 1280 A CA 1.182 53.228 52.037 0.014 0.000 0.742 1280 A CB -0.412 18.597 19.000 0.014 0.000 0.790 1280 A HN 0.455 nan 8.150 nan 0.000 0.472 1281 S N -0.552 115.145 115.700 -0.006 0.000 2.540 1281 S HA 0.310 4.780 4.470 0.000 0.000 0.218 1281 S C 0.435 175.013 174.600 -0.037 0.000 0.977 1281 S CA -0.374 57.810 58.200 -0.026 0.000 0.918 1281 S CB -0.108 63.061 63.200 -0.051 0.000 0.806 1281 S HN 0.487 nan 8.310 nan 0.000 0.496 1282 I N 4.611 125.177 120.570 -0.007 0.000 2.471 1282 I HA 0.155 4.325 4.170 0.000 0.000 0.286 1282 I C -1.811 174.317 176.117 0.017 0.000 1.079 1282 I CA -2.103 59.208 61.300 0.019 0.000 1.398 1282 I CB 0.656 38.706 38.000 0.084 0.000 1.403 1282 I HN 0.042 nan 8.210 nan 0.000 0.530 1283 P HA 0.092 nan 4.420 nan 0.000 0.271 1283 P C 0.013 177.324 177.300 0.018 0.000 1.238 1283 P CA 0.016 63.123 63.100 0.013 0.000 0.794 1283 P CB 0.656 32.362 31.700 0.010 0.000 0.959 1284 V N 0.000 119.923 119.914 0.015 0.000 2.409 1284 V HA 0.000 4.120 4.120 0.000 0.000 0.244 1284 V CA 0.000 62.309 62.300 0.015 0.000 1.235 1284 V CB 0.000 31.834 31.823 0.018 0.000 1.184 1284 V HN 0.000 nan 8.190 nan 0.000 0.556