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 2xz6_1_H DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYCEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRERR 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.985 176.000 -0.025 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 1 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 2 A N 1.340 124.150 122.820 -0.018 0.000 1.958 2 A HA -0.273 4.047 4.320 -0.000 0.000 0.221 2 A C 1.799 179.369 177.584 -0.024 0.000 1.178 2 A CA 2.233 54.258 52.037 -0.021 0.000 0.642 2 A CB -0.767 18.224 19.000 -0.014 0.000 0.816 2 A HN 0.386 nan 8.150 nan 0.000 0.453 3 N N -0.448 118.243 118.700 -0.016 0.000 2.062 3 N HA -0.110 4.630 4.740 -0.000 0.000 0.191 3 N C 1.649 177.133 175.510 -0.045 0.000 1.042 3 N CA 1.527 54.576 53.050 -0.001 0.000 0.845 3 N CB -0.629 37.871 38.487 0.022 0.000 1.024 3 N HN 0.409 nan 8.380 nan 0.000 0.424 4 L N 1.040 122.212 121.223 -0.085 0.000 2.127 4 L HA -0.042 4.298 4.340 -0.000 0.000 0.211 4 L C 2.156 178.874 176.870 -0.253 0.000 1.089 4 L CA 1.343 56.063 54.840 -0.200 0.000 0.757 4 L CB -0.464 41.514 42.059 -0.135 0.000 0.899 4 L HN 0.167 nan 8.230 nan 0.000 0.434 5 M N -1.146 118.366 119.600 -0.145 0.000 2.086 5 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 5 M C 2.503 178.718 176.300 -0.142 0.000 1.067 5 M CA 1.908 57.131 55.300 -0.128 0.000 1.116 5 M CB -0.241 32.319 32.600 -0.068 0.000 1.348 5 M HN 0.235 nan 8.290 nan 0.000 0.407 6 R N 0.251 120.695 120.500 -0.093 0.000 2.073 6 R HA -0.199 4.141 4.340 -0.000 0.000 0.234 6 R C 2.128 178.356 176.300 -0.119 0.000 1.134 6 R CA 1.613 57.687 56.100 -0.043 0.000 0.952 6 R CB -0.513 29.812 30.300 0.042 0.000 0.850 6 R HN 0.287 nan 8.270 nan 0.000 0.433 7 L N 1.680 122.742 121.223 -0.270 0.000 1.971 7 L HA -0.221 4.119 4.340 -0.000 0.000 0.215 7 L C 1.922 178.280 176.870 -0.853 0.000 1.072 7 L CA 2.005 56.329 54.840 -0.861 0.000 0.758 7 L CB -0.514 40.824 42.059 -1.202 0.000 0.889 7 L HN 0.097 nan 8.230 nan 0.000 0.433 8 K N -0.870 119.055 120.400 -0.791 0.000 2.063 8 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 8 K C 2.354 178.681 176.600 -0.456 0.000 1.048 8 K CA 1.625 57.456 56.287 -0.761 0.000 0.928 8 K CB -0.392 31.822 32.500 -0.477 0.000 0.713 8 K HN 0.527 nan 8.250 nan 0.000 0.442 9 S N 1.405 116.947 115.700 -0.264 0.000 2.343 9 S HA -0.187 4.283 4.470 -0.000 0.000 0.219 9 S C 1.462 175.980 174.600 -0.136 0.000 1.033 9 S CA 1.822 59.950 58.200 -0.120 0.000 1.014 9 S CB -0.341 62.816 63.200 -0.070 0.000 0.915 9 S HN 0.193 nan 8.310 nan 0.000 0.435 10 D N 1.000 121.302 120.400 -0.164 0.000 2.228 10 D HA -0.052 4.588 4.640 -0.000 0.000 0.203 10 D C 1.793 177.987 176.300 -0.177 0.000 0.988 10 D CA 0.769 54.703 54.000 -0.109 0.000 0.864 10 D CB -0.272 40.525 40.800 -0.005 0.000 0.928 10 D HN 0.402 nan 8.370 nan 0.000 0.469 11 L N -1.192 119.791 121.223 -0.399 0.000 2.249 11 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 11 L C 1.455 178.172 176.870 -0.254 0.000 1.090 11 L CA 0.522 55.072 54.840 -0.482 0.000 0.802 11 L CB 0.109 41.577 42.059 -0.984 0.000 0.947 11 L HN -0.035 nan 8.230 nan 0.000 0.453 12 F N -1.362 118.573 119.950 -0.026 0.000 2.619 12 F HA 0.150 4.677 4.527 -0.000 0.000 0.281 12 F C 1.679 177.488 175.800 0.015 0.000 1.065 12 F CA -0.134 57.873 58.000 0.012 0.000 1.304 12 F CB -0.378 38.623 39.000 0.002 0.000 1.059 12 F HN -0.016 nan 8.300 nan 0.000 0.648 13 N N 0.299 119.098 118.700 0.166 0.000 2.314 13 N HA 0.082 4.822 4.740 -0.000 0.000 0.200 13 N C 1.566 177.117 175.510 0.069 0.000 1.135 13 N CA 0.146 53.255 53.050 0.100 0.000 0.835 13 N CB 0.236 38.763 38.487 0.065 0.000 0.989 13 N HN 0.182 nan 8.380 nan 0.000 0.478 14 R N 0.687 121.228 120.500 0.069 0.000 2.023 14 R HA 0.155 4.495 4.340 -0.000 0.000 0.217 14 R C 0.784 177.122 176.300 0.064 0.000 1.255 14 R CA 0.675 56.807 56.100 0.053 0.000 0.981 14 R CB -0.153 30.172 30.300 0.041 0.000 0.853 14 R HN 0.188 nan 8.270 nan 0.000 0.463 15 S N 0.433 116.181 115.700 0.079 0.000 2.722 15 S HA 0.579 5.049 4.470 -0.000 0.000 0.292 15 S C -2.445 172.212 174.600 0.096 0.000 1.135 15 S CA -1.456 56.791 58.200 0.079 0.000 1.003 15 S CB 1.440 64.688 63.200 0.080 0.000 1.067 15 S HN 0.064 nan 8.310 nan 0.000 0.546 16 P HA 0.123 nan 4.420 nan 0.000 0.269 16 P C -0.091 177.279 177.300 0.116 0.000 1.217 16 P CA -0.362 62.789 63.100 0.085 0.000 0.783 16 P CB 0.243 31.980 31.700 0.062 0.000 0.898 17 M N 1.604 121.277 119.600 0.122 0.000 2.240 17 M HA 0.046 4.526 4.480 -0.000 0.000 0.317 17 M C -0.104 176.306 176.300 0.182 0.000 1.087 17 M CA -0.273 55.130 55.300 0.172 0.000 1.176 17 M CB 0.109 32.804 32.600 0.159 0.000 1.439 17 M HN 0.313 nan 8.290 nan 0.000 0.452 18 Y N 5.687 126.047 120.300 0.100 0.000 2.721 18 Y HA 0.126 4.676 4.550 -0.000 0.000 0.329 18 Y C -1.904 173.992 175.900 -0.007 0.000 1.211 18 Y CA -1.304 56.808 58.100 0.019 0.000 1.512 18 Y CB 0.313 38.764 38.460 -0.014 0.000 1.249 18 Y HN 0.466 nan 8.280 nan 0.000 0.549 19 P HA 0.223 nan 4.420 nan 0.000 0.249 19 P C -0.100 176.889 177.300 -0.518 0.000 1.229 19 P CA 0.999 63.880 63.100 -0.365 0.000 0.788 19 P CB 0.056 31.602 31.700 -0.257 0.000 1.072 20 G N 1.018 109.028 108.800 -1.315 0.000 2.690 20 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.686 20 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.686 20 G C -3.076 171.287 174.900 -0.895 0.000 1.277 20 G CA -0.903 43.527 45.100 -1.116 0.000 0.799 20 G HN 0.003 nan 8.290 nan 0.000 0.613 21 P HA 0.433 nan 4.420 nan 0.000 0.271 21 P C 0.385 177.614 177.300 -0.118 0.000 1.233 21 P CA 0.772 63.688 63.100 -0.306 0.000 0.789 21 P CB 1.022 32.505 31.700 -0.361 0.000 0.951 22 T N -3.472 111.059 114.554 -0.038 0.000 2.841 22 T HA 0.297 4.647 4.350 -0.000 0.000 0.296 22 T C 1.009 175.729 174.700 0.034 0.000 1.166 22 T CA -0.910 61.214 62.100 0.039 0.000 1.007 22 T CB 1.763 70.634 68.868 0.005 0.000 1.253 22 T HN 0.348 nan 8.240 nan 0.000 0.511 23 K N 0.120 120.548 120.400 0.047 0.000 2.113 23 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 23 K C 1.202 177.770 176.600 -0.053 0.000 1.047 23 K CA 2.211 58.495 56.287 -0.005 0.000 0.928 23 K CB -0.303 32.160 32.500 -0.062 0.000 0.716 23 K HN 0.582 nan 8.250 nan 0.000 0.446 24 D N 0.697 121.073 120.400 -0.040 0.000 2.123 24 D HA -0.082 4.557 4.640 -0.000 0.000 0.200 24 D C 0.023 176.306 176.300 -0.027 0.000 0.976 24 D CA 1.069 55.044 54.000 -0.042 0.000 0.831 24 D CB 0.037 40.818 40.800 -0.032 0.000 0.974 24 D HN 0.228 nan 8.370 nan 0.000 0.469 25 D N 1.184 121.574 120.400 -0.016 0.000 2.483 25 D HA 0.244 4.884 4.640 -0.000 0.000 0.281 25 D C -2.390 173.906 176.300 -0.007 0.000 1.174 25 D CA -1.332 52.665 54.000 -0.005 0.000 0.938 25 D CB 1.597 42.405 40.800 0.013 0.000 1.002 25 D HN 0.074 nan 8.370 nan 0.000 0.501 26 P HA 0.289 nan 4.420 nan 0.000 0.274 26 P C -0.554 176.735 177.300 -0.018 0.000 1.256 26 P CA -0.751 62.343 63.100 -0.009 0.000 0.795 26 P CB 1.007 32.714 31.700 0.012 0.000 1.038 27 L N 0.057 121.263 121.223 -0.028 0.000 2.445 27 L HA 0.553 4.893 4.340 -0.000 0.000 0.262 27 L C -1.113 175.772 176.870 0.025 0.000 0.974 27 L CA -0.055 54.771 54.840 -0.023 0.000 0.822 27 L CB 2.022 44.017 42.059 -0.106 0.000 1.339 27 L HN 0.224 nan 8.230 nan 0.000 0.409 28 T N 3.684 118.278 114.554 0.066 0.000 2.786 28 T HA 0.642 4.992 4.350 -0.000 0.000 0.283 28 T C -0.809 173.981 174.700 0.151 0.000 0.992 28 T CA -0.344 61.808 62.100 0.087 0.000 0.954 28 T CB 1.285 70.188 68.868 0.059 0.000 0.934 28 T HN 0.359 nan 8.240 nan 0.000 0.440 29 V N 3.929 123.935 119.914 0.154 0.000 2.435 29 V HA 0.460 4.580 4.120 -0.000 0.000 0.290 29 V C 0.315 176.493 176.094 0.141 0.000 1.030 29 V CA -0.687 61.739 62.300 0.210 0.000 0.881 29 V CB 1.801 33.739 31.823 0.192 0.000 0.983 29 V HN 0.933 nan 8.190 nan 0.000 0.445 30 T N 6.471 121.106 114.554 0.135 0.000 2.770 30 T HA 0.550 4.900 4.350 -0.000 0.000 0.297 30 T C -0.411 174.298 174.700 0.015 0.000 0.997 30 T CA -0.346 61.791 62.100 0.061 0.000 0.949 30 T CB 0.855 69.744 68.868 0.035 0.000 0.941 30 T HN 0.191 nan 8.240 nan 0.000 0.457 31 L N 2.886 124.096 121.223 -0.021 0.000 2.357 31 L HA 0.790 5.130 4.340 -0.000 0.000 0.273 31 L C 0.726 177.491 176.870 -0.175 0.000 1.080 31 L CA 0.159 54.914 54.840 -0.141 0.000 0.803 31 L CB 1.274 43.261 42.059 -0.120 0.000 1.174 31 L HN 0.849 nan 8.230 nan 0.000 0.443 32 G N 2.017 110.598 108.800 -0.365 0.000 2.684 32 G HA2 0.510 4.470 3.960 -0.000 0.000 0.289 32 G HA3 0.510 4.470 3.960 -0.000 0.000 0.289 32 G C -1.649 172.949 174.900 -0.503 0.000 1.416 32 G CA -0.353 44.596 45.100 -0.251 0.000 1.235 32 G HN 0.160 nan 8.290 nan 0.000 0.576 33 F N 1.167 121.014 119.950 -0.172 0.000 2.421 33 F HA 0.596 5.123 4.527 -0.000 0.000 0.337 33 F C 0.716 176.463 175.800 -0.088 0.000 1.105 33 F CA -0.461 57.422 58.000 -0.195 0.000 1.049 33 F CB 2.719 41.509 39.000 -0.349 0.000 1.139 33 F HN 0.220 nan 8.300 nan 0.000 0.479 34 T N 4.878 119.507 114.554 0.126 0.000 2.842 34 T HA 0.329 4.678 4.350 -0.000 0.000 0.308 34 T C -0.833 173.984 174.700 0.195 0.000 1.041 34 T CA -0.438 61.735 62.100 0.122 0.000 0.964 34 T CB 0.713 69.621 68.868 0.066 0.000 0.972 34 T HN 0.293 nan 8.240 nan 0.000 0.460 35 L N 3.987 125.334 121.223 0.207 0.000 2.313 35 L HA 0.350 4.690 4.340 -0.000 0.000 0.282 35 L C 1.140 178.192 176.870 0.305 0.000 1.092 35 L CA 0.479 55.484 54.840 0.275 0.000 0.831 35 L CB 0.729 42.941 42.059 0.255 0.000 1.159 35 L HN 0.646 nan 8.230 nan 0.000 0.442 36 Q N 1.806 121.699 119.800 0.155 0.000 2.287 36 Q HA 0.141 4.481 4.340 -0.000 0.000 0.201 36 Q C -0.434 175.325 176.000 -0.401 0.000 0.946 36 Q CA 0.607 56.387 55.803 -0.039 0.000 0.868 36 Q CB 0.690 29.396 28.738 -0.054 0.000 0.967 36 Q HN 0.721 nan 8.270 nan 0.000 0.516 37 D N -1.062 119.188 120.400 -0.251 0.000 2.769 37 D HA 0.262 4.902 4.640 -0.000 0.000 0.219 37 D C -1.569 174.719 176.300 -0.020 0.000 1.245 37 D CA -0.401 53.399 54.000 -0.334 0.000 0.801 37 D CB 1.469 42.162 40.800 -0.179 0.000 1.598 37 D HN -0.037 nan 8.370 nan 0.000 0.485 38 I N 4.147 124.764 120.570 0.079 0.000 2.287 38 I HA 0.143 4.313 4.170 -0.000 0.000 0.290 38 I C 1.316 177.464 176.117 0.052 0.000 1.069 38 I CA -0.522 60.780 61.300 0.003 0.000 1.237 38 I CB 1.409 39.291 38.000 -0.197 0.000 1.418 38 I HN 0.288 nan 8.210 nan 0.000 0.481 39 V N 5.294 125.227 119.914 0.031 0.000 2.346 39 V HA -0.048 4.072 4.120 -0.000 0.000 0.244 39 V C 0.811 176.971 176.094 0.109 0.000 1.037 39 V CA 1.330 63.676 62.300 0.077 0.000 1.029 39 V CB -0.304 31.540 31.823 0.034 0.000 0.663 39 V HN 0.717 nan 8.190 nan 0.000 0.454 40 K N -0.518 119.900 120.400 0.030 0.000 2.502 40 K HA 0.625 4.945 4.320 -0.000 0.000 0.257 40 K C -2.074 174.496 176.600 -0.049 0.000 0.938 40 K CA -0.475 55.840 56.287 0.046 0.000 0.819 40 K CB 2.798 35.321 32.500 0.037 0.000 1.333 40 K HN -0.084 nan 8.250 nan 0.000 0.434 41 V N 2.923 122.841 119.914 0.007 0.000 2.525 41 V HA 0.239 4.359 4.120 -0.000 0.000 0.299 41 V C -1.431 174.678 176.094 0.025 0.000 1.034 41 V CA -0.715 61.568 62.300 -0.029 0.000 0.863 41 V CB 1.712 33.519 31.823 -0.026 0.000 0.999 41 V HN 0.824 nan 8.190 nan 0.000 0.423 42 D N 3.102 123.495 120.400 -0.012 0.000 2.477 42 D HA 0.190 4.830 4.640 -0.000 0.000 0.239 42 D C 1.247 177.544 176.300 -0.006 0.000 1.102 42 D CA 0.008 54.008 54.000 -0.000 0.000 0.901 42 D CB 1.672 42.465 40.800 -0.013 0.000 1.026 42 D HN 0.556 nan 8.370 nan 0.000 0.515 43 S N 1.346 117.053 115.700 0.012 0.000 2.547 43 S HA -0.146 4.324 4.470 -0.000 0.000 0.235 43 S C 1.627 176.227 174.600 -0.000 0.000 0.980 43 S CA 0.880 59.084 58.200 0.007 0.000 0.941 43 S CB -0.180 63.032 63.200 0.020 0.000 0.763 43 S HN 0.324 nan 8.310 nan 0.000 0.532 44 S N 0.921 116.621 115.700 0.000 0.000 2.524 44 S HA 0.047 4.516 4.470 -0.000 0.000 0.216 44 S C 1.493 176.089 174.600 -0.007 0.000 0.987 44 S CA 0.605 58.804 58.200 -0.002 0.000 0.909 44 S CB -0.369 62.832 63.200 0.002 0.000 0.781 44 S HN 0.748 nan 8.310 nan 0.000 0.521 45 T N -2.271 112.275 114.554 -0.014 0.000 3.087 45 T HA 0.287 4.636 4.350 -0.000 0.000 0.283 45 T C 0.154 174.835 174.700 -0.032 0.000 0.956 45 T CA -0.095 61.993 62.100 -0.019 0.000 0.894 45 T CB -0.373 68.484 68.868 -0.018 0.000 1.160 45 T HN 0.226 nan 8.240 nan 0.000 0.532 46 N N 2.081 120.757 118.700 -0.039 0.000 2.735 46 N HA -0.132 4.608 4.740 -0.000 0.000 0.248 46 N C -0.787 174.659 175.510 -0.107 0.000 1.083 46 N CA 0.915 53.928 53.050 -0.062 0.000 0.703 46 N CB -1.285 37.174 38.487 -0.046 0.000 1.005 46 N HN 0.754 nan 8.380 nan 0.000 0.550 47 E N -0.064 120.073 120.200 -0.106 0.000 2.266 47 E HA 0.574 4.924 4.350 -0.000 0.000 0.277 47 E C -0.180 176.292 176.600 -0.213 0.000 1.018 47 E CA -0.577 55.731 56.400 -0.153 0.000 0.840 47 E CB 1.982 31.633 29.700 -0.082 0.000 1.082 47 E HN -0.066 nan 8.360 nan 0.000 0.395 48 V N 2.753 122.435 119.914 -0.387 0.000 2.709 48 V HA 0.192 4.312 4.120 -0.000 0.000 0.308 48 V C -1.259 174.697 176.094 -0.230 0.000 1.062 48 V CA -0.907 61.169 62.300 -0.372 0.000 0.901 48 V CB 2.297 33.803 31.823 -0.529 0.000 1.003 48 V HN 0.642 nan 8.190 nan 0.000 0.425 49 D N 4.421 124.778 120.400 -0.072 0.000 2.303 49 D HA 0.609 5.249 4.640 -0.000 0.000 0.236 49 D C -0.551 175.814 176.300 0.108 0.000 1.068 49 D CA -0.076 53.959 54.000 0.057 0.000 0.830 49 D CB 1.449 42.264 40.800 0.024 0.000 1.109 49 D HN 0.284 nan 8.370 nan 0.000 0.496 50 L N 1.581 122.948 121.223 0.241 0.000 2.331 50 L HA 0.629 4.969 4.340 -0.000 0.000 0.275 50 L C -0.484 176.473 176.870 0.145 0.000 1.022 50 L CA -1.220 53.761 54.840 0.234 0.000 0.812 50 L CB 1.744 44.027 42.059 0.373 0.000 1.257 50 L HN 0.044 nan 8.230 nan 0.000 0.435 51 V N 3.036 122.999 119.914 0.082 0.000 2.350 51 V HA 0.427 4.547 4.120 -0.000 0.000 0.285 51 V C -1.035 175.071 176.094 0.020 0.000 1.014 51 V CA -0.507 61.759 62.300 -0.055 0.000 0.831 51 V CB 1.022 32.796 31.823 -0.083 0.000 1.000 51 V HN 0.624 nan 8.190 nan 0.000 0.433 52 Y N 2.471 122.784 120.300 0.022 0.000 2.562 52 Y HA 0.794 5.344 4.550 -0.000 0.000 0.345 52 Y C -0.409 175.488 175.900 -0.004 0.000 1.045 52 Y CA -1.608 56.513 58.100 0.034 0.000 1.028 52 Y CB 0.803 39.318 38.460 0.092 0.000 1.297 52 Y HN 0.383 nan 8.280 nan 0.000 0.463 53 C N 2.109 121.500 119.300 0.151 0.000 2.388 53 C HA 0.510 4.970 4.460 -0.000 0.000 0.362 53 C C 0.031 175.083 174.990 0.103 0.000 1.266 53 C CA -0.491 58.547 59.018 0.033 0.000 2.028 53 C CB 0.258 27.975 27.740 -0.039 0.000 2.440 53 C HN 0.878 nan 8.230 nan 0.000 0.547 54 E N 2.505 122.690 120.200 -0.025 0.000 2.114 54 E HA 0.208 4.558 4.350 -0.000 0.000 0.266 54 E C -0.699 175.704 176.600 -0.329 0.000 0.896 54 E CA -0.148 56.079 56.400 -0.288 0.000 0.750 54 E CB 0.713 30.288 29.700 -0.207 0.000 1.121 54 E HN 0.774 nan 8.360 nan 0.000 0.413 55 Q N 4.124 123.710 119.800 -0.356 0.000 2.314 55 Q HA 0.145 4.485 4.340 -0.000 0.000 0.257 55 Q C -0.934 174.960 176.000 -0.176 0.000 0.975 55 Q CA -0.218 55.447 55.803 -0.230 0.000 0.933 55 Q CB 0.945 29.576 28.738 -0.179 0.000 1.195 55 Q HN 0.559 nan 8.270 nan 0.000 0.426 56 Q N 3.343 123.121 119.800 -0.036 0.000 2.312 56 Q HA 0.554 4.894 4.340 -0.000 0.000 0.263 56 Q C -1.085 175.021 176.000 0.177 0.000 0.995 56 Q CA -0.660 55.233 55.803 0.149 0.000 0.853 56 Q CB 2.548 31.513 28.738 0.379 0.000 1.300 56 Q HN 0.463 nan 8.270 nan 0.000 0.448 57 R N 2.123 122.751 120.500 0.214 0.000 2.533 57 R HA 0.531 4.871 4.340 -0.000 0.000 0.288 57 R C -2.060 174.399 176.300 0.265 0.000 1.039 57 R CA -0.429 55.710 56.100 0.066 0.000 0.909 57 R CB 1.240 31.513 30.300 -0.044 0.000 1.195 57 R HN 0.739 nan 8.270 nan 0.000 0.438 58 W N 2.469 123.794 121.300 0.041 0.000 3.047 58 W HA 0.581 5.240 4.660 -0.000 0.000 0.341 58 W C -1.818 174.696 176.519 -0.008 0.000 1.225 58 W CA -1.140 56.228 57.345 0.038 0.000 1.150 58 W CB 0.981 30.513 29.460 0.120 0.000 1.470 58 W HN 0.433 nan 8.180 nan 0.000 0.578 59 K N 2.209 122.690 120.400 0.136 0.000 2.507 59 K HA 0.585 4.905 4.320 -0.000 0.000 0.252 59 K C -1.832 174.779 176.600 0.017 0.000 0.943 59 K CA -0.576 55.701 56.287 -0.016 0.000 0.808 59 K CB 1.362 33.826 32.500 -0.060 0.000 1.142 59 K HN 0.774 nan 8.250 nan 0.000 0.426 60 L N 4.265 125.473 121.223 -0.025 0.000 2.307 60 L HA 0.307 4.646 4.340 -0.000 0.000 0.284 60 L C 0.968 177.788 176.870 -0.083 0.000 1.023 60 L CA -0.955 53.809 54.840 -0.128 0.000 0.810 60 L CB 1.531 43.472 42.059 -0.197 0.000 1.231 60 L HN 0.744 nan 8.230 nan 0.000 0.423 61 N N 0.783 119.435 118.700 -0.080 0.000 2.166 61 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 61 N C 1.793 177.307 175.510 0.007 0.000 1.019 61 N CA 1.524 54.558 53.050 -0.028 0.000 0.856 61 N CB 0.038 38.519 38.487 -0.012 0.000 0.993 61 N HN 0.714 nan 8.380 nan 0.000 0.426 62 S N -0.187 115.514 115.700 0.001 0.000 2.584 62 S HA 0.014 4.484 4.470 -0.000 0.000 0.240 62 S C 1.406 176.063 174.600 0.095 0.000 0.975 62 S CA 0.447 58.682 58.200 0.057 0.000 0.949 62 S CB -0.277 62.973 63.200 0.083 0.000 0.761 62 S HN 0.271 nan 8.310 nan 0.000 0.536 63 L N 0.095 121.375 121.223 0.096 0.000 2.906 63 L HA 0.425 4.765 4.340 -0.000 0.000 0.255 63 L C 0.417 177.444 176.870 0.262 0.000 1.166 63 L CA -0.199 54.751 54.840 0.184 0.000 0.977 63 L CB 0.065 42.235 42.059 0.184 0.000 1.313 63 L HN 0.308 nan 8.230 nan 0.000 0.549 64 M N 0.289 119.983 119.600 0.157 0.000 2.241 64 M HA 0.231 4.711 4.480 -0.000 0.000 0.335 64 M C -0.711 175.769 176.300 0.300 0.000 1.122 64 M CA 0.234 55.596 55.300 0.103 0.000 1.164 64 M CB 0.795 33.409 32.600 0.022 0.000 1.459 64 M HN 0.134 nan 8.290 nan 0.000 0.461 65 W N 0.711 122.050 121.300 0.065 0.000 3.153 65 W HA 0.450 5.110 4.660 -0.000 0.000 0.316 65 W C -2.090 174.511 176.519 0.137 0.000 1.255 65 W CA -0.994 56.402 57.345 0.085 0.000 1.192 65 W CB 0.439 29.880 29.460 -0.032 0.000 1.400 65 W HN 0.435 nan 8.180 nan 0.000 0.568 66 D N 2.836 123.461 120.400 0.374 0.000 2.313 66 D HA 0.355 4.995 4.640 -0.000 0.000 0.239 66 D C -1.511 175.004 176.300 0.358 0.000 1.142 66 D CA -2.447 51.672 54.000 0.199 0.000 0.847 66 D CB 2.056 42.946 40.800 0.149 0.000 1.082 66 D HN 0.092 nan 8.370 nan 0.000 0.480 67 P HA -0.112 nan 4.420 nan 0.000 0.218 67 P C 0.880 178.282 177.300 0.170 0.000 1.146 67 P CA 0.771 63.997 63.100 0.210 0.000 0.813 67 P CB 0.333 31.980 31.700 -0.089 0.000 0.778 68 N N -0.363 118.387 118.700 0.083 0.000 2.244 68 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 68 N C 1.436 176.958 175.510 0.020 0.000 1.016 68 N CA 1.055 54.128 53.050 0.039 0.000 0.866 68 N CB -0.462 38.030 38.487 0.008 0.000 0.980 68 N HN 0.363 nan 8.380 nan 0.000 0.430 69 E N -0.856 119.363 120.200 0.031 0.000 2.427 69 E HA -0.048 4.302 4.350 -0.000 0.000 0.196 69 E C -0.164 176.196 176.600 -0.401 0.000 1.028 69 E CA 0.447 56.740 56.400 -0.178 0.000 0.864 69 E CB 0.158 29.729 29.700 -0.215 0.000 0.813 69 E HN 0.435 nan 8.360 nan 0.000 0.514 70 Y N -0.426 119.906 120.300 0.054 0.000 2.577 70 Y HA 0.295 4.845 4.550 -0.000 0.000 0.307 70 Y C 0.690 176.599 175.900 0.016 0.000 0.940 70 Y CA -0.332 57.768 58.100 0.001 0.000 1.132 70 Y CB 1.303 39.721 38.460 -0.070 0.000 1.184 70 Y HN -0.004 nan 8.280 nan 0.000 0.611 71 G N 1.417 110.274 108.800 0.095 0.000 2.295 71 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.287 71 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.287 71 G C 0.386 175.338 174.900 0.087 0.000 1.055 71 G CA 0.461 45.602 45.100 0.069 0.000 0.922 71 G HN 0.605 nan 8.290 nan 0.000 0.503 72 N N -2.028 116.730 118.700 0.096 0.000 2.741 72 N HA -0.186 4.554 4.740 -0.000 0.000 0.251 72 N C 0.596 176.175 175.510 0.114 0.000 1.112 72 N CA 1.584 54.679 53.050 0.077 0.000 0.750 72 N CB -1.104 37.408 38.487 0.041 0.000 1.119 72 N HN 0.778 nan 8.380 nan 0.000 0.561 73 I N 1.085 121.777 120.570 0.203 0.000 2.416 73 I HA 0.017 4.187 4.170 -0.000 0.000 0.288 73 I C 1.917 178.263 176.117 0.382 0.000 1.051 73 I CA 0.313 61.775 61.300 0.269 0.000 1.375 73 I CB 1.085 39.245 38.000 0.267 0.000 1.407 73 I HN 0.149 nan 8.210 nan 0.000 0.516 74 T N 0.363 115.098 114.554 0.301 0.000 3.023 74 T HA 0.176 4.526 4.350 -0.000 0.000 0.249 74 T C -0.108 174.842 174.700 0.417 0.000 1.050 74 T CA 0.042 62.308 62.100 0.276 0.000 1.088 74 T CB 0.016 68.983 68.868 0.166 0.000 0.946 74 T HN 0.714 nan 8.240 nan 0.000 0.480 75 D N 0.558 121.223 120.400 0.442 0.000 2.685 75 D HA 0.480 5.120 4.640 -0.000 0.000 0.236 75 D C -0.992 175.526 176.300 0.364 0.000 1.233 75 D CA -1.090 53.152 54.000 0.404 0.000 0.760 75 D CB 0.380 41.261 40.800 0.134 0.000 1.410 75 D HN 0.310 nan 8.370 nan 0.000 0.439 76 F N -1.886 118.169 119.950 0.175 0.000 2.640 76 F HA 0.845 5.372 4.527 -0.000 0.000 0.324 76 F C -0.496 175.351 175.800 0.079 0.000 1.077 76 F CA -1.245 56.803 58.000 0.079 0.000 0.965 76 F CB 1.232 40.233 39.000 0.001 0.000 1.351 76 F HN 0.105 nan 8.300 nan 0.000 0.487 77 R N 0.739 121.353 120.500 0.189 0.000 2.540 77 R HA 0.744 5.083 4.340 -0.000 0.000 0.287 77 R C -0.688 175.768 176.300 0.260 0.000 0.980 77 R CA -0.642 55.521 56.100 0.104 0.000 0.966 77 R CB 1.273 31.628 30.300 0.092 0.000 1.106 77 R HN 0.963 nan 8.270 nan 0.000 0.480 78 T N -0.872 113.789 114.554 0.178 0.000 2.769 78 T HA 0.194 4.544 4.350 -0.000 0.000 0.306 78 T C -0.956 173.801 174.700 0.095 0.000 1.400 78 T CA -0.442 61.790 62.100 0.221 0.000 1.007 78 T CB 1.500 70.630 68.868 0.437 0.000 1.392 78 T HN 0.517 nan 8.240 nan 0.000 0.500 79 S N 1.024 116.754 115.700 0.049 0.000 2.562 79 S HA 0.446 4.916 4.470 -0.000 0.000 0.281 79 S C 1.632 176.192 174.600 -0.067 0.000 1.333 79 S CA 0.202 58.401 58.200 -0.001 0.000 1.052 79 S CB 0.429 63.619 63.200 -0.017 0.000 0.884 79 S HN 0.921 nan 8.310 nan 0.000 0.506 80 A N 4.218 126.972 122.820 -0.110 0.000 2.186 80 A HA 0.100 4.420 4.320 -0.000 0.000 0.219 80 A C 2.083 179.548 177.584 -0.197 0.000 1.159 80 A CA 1.630 53.503 52.037 -0.273 0.000 0.680 80 A CB -0.891 17.802 19.000 -0.512 0.000 0.787 80 A HN 1.168 nan 8.150 nan 0.000 0.467 81 A N -0.674 122.067 122.820 -0.131 0.000 2.178 81 A HA 0.072 4.392 4.320 -0.000 0.000 0.211 81 A C 1.326 178.827 177.584 -0.139 0.000 1.157 81 A CA 1.042 53.012 52.037 -0.112 0.000 0.780 81 A CB -0.143 18.811 19.000 -0.075 0.000 0.828 81 A HN 0.367 nan 8.150 nan 0.000 0.476 82 D N -0.011 120.267 120.400 -0.203 0.000 2.347 82 D HA 0.121 4.761 4.640 -0.000 0.000 0.215 82 D C 0.796 176.834 176.300 -0.437 0.000 0.976 82 D CA 0.767 54.527 54.000 -0.400 0.000 0.884 82 D CB 0.065 40.518 40.800 -0.578 0.000 0.915 82 D HN 0.733 nan 8.370 nan 0.000 0.526 83 I N -4.973 115.492 120.570 -0.175 0.000 3.174 83 I HA 0.501 4.671 4.170 -0.000 0.000 0.313 83 I C -0.959 175.242 176.117 0.140 0.000 1.155 83 I CA -1.532 59.787 61.300 0.031 0.000 0.977 83 I CB 1.827 39.917 38.000 0.149 0.000 1.248 83 I HN -0.232 nan 8.210 nan 0.000 0.453 84 W N 3.283 124.647 121.300 0.108 0.000 2.218 84 W HA 0.588 5.248 4.660 -0.000 0.000 0.326 84 W C -0.653 175.842 176.519 -0.040 0.000 1.276 84 W CA 0.587 57.977 57.345 0.074 0.000 1.210 84 W CB 1.058 30.650 29.460 0.220 0.000 1.143 84 W HN 0.747 nan 8.180 nan 0.000 0.563 85 T N 4.054 117.962 114.554 -1.077 0.000 2.912 85 T HA 0.505 4.855 4.350 -0.000 0.000 0.299 85 T C -2.768 170.773 174.700 -1.932 0.000 1.052 85 T CA -2.216 59.095 62.100 -1.315 0.000 0.996 85 T CB 1.561 70.038 68.868 -0.650 0.000 1.070 85 T HN 0.177 nan 8.240 nan 0.000 0.465 86 P HA 0.217 nan 4.420 nan 0.000 0.276 86 P C 0.094 177.153 177.300 -0.402 0.000 1.230 86 P CA -0.323 62.212 63.100 -0.940 0.000 0.776 86 P CB 0.400 31.820 31.700 -0.466 0.000 0.888 87 D N 3.298 123.624 120.400 -0.123 0.000 3.008 87 D HA -0.004 4.636 4.640 -0.000 0.000 0.242 87 D C 0.055 176.457 176.300 0.170 0.000 1.222 87 D CA -0.057 53.973 54.000 0.049 0.000 0.883 87 D CB -0.488 40.416 40.800 0.173 0.000 1.110 87 D HN 0.091 nan 8.370 nan 0.000 0.455 88 I N 1.239 121.887 120.570 0.130 0.000 2.662 88 I HA 0.057 4.227 4.170 -0.000 0.000 0.285 88 I C 0.614 176.896 176.117 0.274 0.000 1.161 88 I CA 0.488 61.918 61.300 0.218 0.000 1.415 88 I CB -0.058 38.043 38.000 0.169 0.000 1.385 88 I HN -0.000 nan 8.210 nan 0.000 0.552 89 T N 5.084 119.853 114.554 0.358 0.000 2.909 89 T HA 0.637 4.987 4.350 -0.000 0.000 0.299 89 T C -0.216 174.641 174.700 0.263 0.000 1.073 89 T CA -0.580 61.724 62.100 0.339 0.000 0.999 89 T CB 2.156 71.240 68.868 0.360 0.000 1.098 89 T HN 0.674 nan 8.240 nan 0.000 0.477 90 A N 1.460 124.346 122.820 0.109 0.000 2.331 90 A HA 0.582 4.902 4.320 -0.000 0.000 0.283 90 A C 0.131 177.787 177.584 0.120 0.000 1.142 90 A CA -0.259 51.607 52.037 -0.285 0.000 0.812 90 A CB 0.104 18.864 19.000 -0.400 0.000 1.074 90 A HN 0.874 nan 8.150 nan 0.000 0.497 91 Y N 1.435 121.665 120.300 -0.116 0.000 2.269 91 Y HA -0.045 4.505 4.550 -0.000 0.000 0.294 91 Y C 2.335 178.260 175.900 0.042 0.000 1.120 91 Y CA 1.226 59.365 58.100 0.065 0.000 1.159 91 Y CB -0.761 37.727 38.460 0.047 0.000 1.024 91 Y HN 0.665 nan 8.280 nan 0.000 0.532 92 S N 0.188 115.969 115.700 0.135 0.000 2.685 92 S HA 0.107 4.577 4.470 -0.000 0.000 0.240 92 S C 0.558 175.237 174.600 0.131 0.000 0.967 92 S CA -0.336 57.940 58.200 0.127 0.000 1.009 92 S CB -1.086 62.196 63.200 0.137 0.000 0.776 92 S HN 0.260 nan 8.310 nan 0.000 0.467 93 S N 1.623 117.383 115.700 0.101 0.000 2.568 93 S HA 0.263 4.733 4.470 -0.000 0.000 0.282 93 S C 0.967 175.614 174.600 0.079 0.000 1.338 93 S CA 0.090 58.351 58.200 0.102 0.000 1.045 93 S CB 0.820 64.059 63.200 0.066 0.000 0.873 93 S HN 0.565 nan 8.310 nan 0.000 0.516 94 T N -0.999 113.597 114.554 0.070 0.000 3.043 94 T HA 0.390 4.740 4.350 -0.000 0.000 0.272 94 T C 0.272 174.987 174.700 0.025 0.000 0.990 94 T CA -0.531 61.592 62.100 0.038 0.000 0.897 94 T CB -0.089 68.793 68.868 0.023 0.000 1.111 94 T HN 0.666 nan 8.240 nan 0.000 0.529 95 R N 1.169 121.689 120.500 0.032 0.000 2.626 95 R HA 0.508 4.848 4.340 -0.000 0.000 0.274 95 R C -3.191 173.120 176.300 0.019 0.000 1.031 95 R CA -1.914 54.197 56.100 0.019 0.000 0.898 95 R CB 1.550 31.861 30.300 0.019 0.000 1.222 95 R HN 0.035 nan 8.270 nan 0.000 0.455 96 P HA -0.082 nan 4.420 nan 0.000 0.260 96 P C -0.238 177.069 177.300 0.011 0.000 1.185 96 P CA -0.118 62.979 63.100 -0.005 0.000 0.763 96 P CB 0.415 32.106 31.700 -0.015 0.000 0.776 97 V N 4.623 124.551 119.914 0.024 0.000 2.644 97 V HA -0.073 4.047 4.120 -0.000 0.000 0.305 97 V C 0.018 176.115 176.094 0.006 0.000 1.053 97 V CA 0.433 62.754 62.300 0.035 0.000 1.186 97 V CB -0.084 31.780 31.823 0.069 0.000 0.895 97 V HN 0.448 nan 8.190 nan 0.000 0.490 98 Q N 5.090 124.883 119.800 -0.011 0.000 2.257 98 Q HA 0.506 4.846 4.340 -0.000 0.000 0.255 98 Q C -0.713 175.258 176.000 -0.049 0.000 0.920 98 Q CA -0.743 55.044 55.803 -0.027 0.000 0.927 98 Q CB 2.063 30.783 28.738 -0.030 0.000 1.229 98 Q HN 0.714 nan 8.270 nan 0.000 0.433 99 V N 3.858 123.749 119.914 -0.038 0.000 2.498 99 V HA 0.036 4.156 4.120 -0.000 0.000 0.279 99 V C 0.380 176.439 176.094 -0.058 0.000 1.048 99 V CA -0.129 62.142 62.300 -0.048 0.000 0.967 99 V CB 1.188 33.002 31.823 -0.015 0.000 0.988 99 V HN 0.719 nan 8.190 nan 0.000 0.473 100 L N 3.912 125.084 121.223 -0.085 0.000 2.638 100 L HA 0.265 4.605 4.340 -0.000 0.000 0.232 100 L C 1.081 177.908 176.870 -0.072 0.000 1.099 100 L CA 0.816 55.606 54.840 -0.083 0.000 0.883 100 L CB 0.115 42.107 42.059 -0.111 0.000 1.136 100 L HN 0.832 nan 8.230 nan 0.000 0.492 101 S N -1.825 113.832 115.700 -0.072 0.000 2.677 101 S HA 0.794 5.263 4.470 -0.000 0.000 0.304 101 S C -2.743 171.842 174.600 -0.023 0.000 1.108 101 S CA -1.298 56.867 58.200 -0.058 0.000 0.944 101 S CB 1.405 64.552 63.200 -0.089 0.000 1.127 101 S HN -0.157 nan 8.310 nan 0.000 0.511 102 P HA 0.219 nan 4.420 nan 0.000 0.269 102 P C -0.661 176.701 177.300 0.103 0.000 1.209 102 P CA -0.183 62.940 63.100 0.038 0.000 0.776 102 P CB 0.228 31.949 31.700 0.035 0.000 0.876 103 Q N 2.104 121.991 119.800 0.145 0.000 3.207 103 Q HA 0.290 4.630 4.340 -0.000 0.000 0.335 103 Q C -0.199 175.949 176.000 0.246 0.000 1.374 103 Q CA 0.262 56.228 55.803 0.272 0.000 1.023 103 Q CB -0.392 28.438 28.738 0.152 0.000 1.576 103 Q HN 0.479 nan 8.270 nan 0.000 0.515 104 I N 0.130 120.888 120.570 0.314 0.000 2.509 104 I HA 0.641 4.811 4.170 -0.000 0.000 0.293 104 I C -0.248 176.046 176.117 0.294 0.000 1.020 104 I CA -0.990 60.433 61.300 0.206 0.000 1.088 104 I CB 2.026 40.099 38.000 0.121 0.000 1.267 104 I HN 0.141 nan 8.210 nan 0.000 0.430 105 A N 5.342 128.262 122.820 0.167 0.000 2.344 105 A HA 0.897 5.217 4.320 -0.000 0.000 0.307 105 A C -1.051 176.529 177.584 -0.007 0.000 1.151 105 A CA -0.580 51.546 52.037 0.147 0.000 0.842 105 A CB 1.844 20.861 19.000 0.029 0.000 1.350 105 A HN 0.400 nan 8.150 nan 0.000 0.459 106 V N 1.266 121.129 119.914 -0.086 0.000 2.349 106 V HA 0.350 4.470 4.120 -0.000 0.000 0.284 106 V C -0.545 175.378 176.094 -0.285 0.000 1.014 106 V CA -0.460 61.734 62.300 -0.176 0.000 0.826 106 V CB 1.011 32.764 31.823 -0.117 0.000 1.009 106 V HN 0.596 nan 8.190 nan 0.000 0.431 107 V N 4.460 124.088 119.914 -0.477 0.000 2.465 107 V HA 0.502 4.622 4.120 -0.000 0.000 0.279 107 V C 0.542 176.487 176.094 -0.249 0.000 1.045 107 V CA 0.009 62.049 62.300 -0.432 0.000 0.938 107 V CB 1.636 33.123 31.823 -0.560 0.000 0.986 107 V HN 0.911 nan 8.190 nan 0.000 0.467 108 T N 2.993 117.453 114.554 -0.157 0.000 2.932 108 T HA 0.336 4.686 4.350 -0.000 0.000 0.289 108 T C 1.154 175.543 174.700 -0.519 0.000 1.039 108 T CA -0.311 61.673 62.100 -0.193 0.000 1.024 108 T CB 1.232 69.945 68.868 -0.258 0.000 1.090 108 T HN 0.884 nan 8.240 nan 0.000 0.496 109 H N 1.428 119.988 119.070 -0.851 0.000 2.456 109 H HA -0.100 4.456 4.556 -0.000 0.000 0.296 109 H C 1.093 175.914 175.328 -0.845 0.000 1.079 109 H CA 1.748 56.808 56.048 -1.648 0.000 1.322 109 H CB -0.298 28.598 29.762 -1.444 0.000 1.388 109 H HN 0.645 nan 8.280 nan 0.000 0.538 110 D N 0.393 120.224 120.400 -0.950 0.000 2.392 110 D HA 0.020 4.659 4.640 -0.000 0.000 0.228 110 D C 1.584 177.693 176.300 -0.318 0.000 1.003 110 D CA 0.964 54.641 54.000 -0.539 0.000 0.917 110 D CB -0.695 39.806 40.800 -0.499 0.000 0.890 110 D HN 0.654 nan 8.370 nan 0.000 0.532 111 G N 0.004 108.622 108.800 -0.304 0.000 2.141 111 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.242 111 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.242 111 G C 0.260 175.056 174.900 -0.173 0.000 0.982 111 G CA 0.355 45.368 45.100 -0.146 0.000 0.662 111 G HN 0.842 nan 8.290 nan 0.000 0.527 112 S N -0.850 114.702 115.700 -0.248 0.000 2.586 112 S HA 0.766 5.236 4.470 -0.000 0.000 0.274 112 S C -0.074 174.306 174.600 -0.367 0.000 1.281 112 S CA -0.259 57.769 58.200 -0.287 0.000 1.035 112 S CB 2.724 65.769 63.200 -0.258 0.000 0.962 112 S HN 1.096 nan 8.310 nan 0.000 0.512 113 V N 3.789 123.348 119.914 -0.591 0.000 2.588 113 V HA 0.516 4.636 4.120 -0.000 0.000 0.304 113 V C -0.371 175.295 176.094 -0.712 0.000 1.042 113 V CA -0.659 61.205 62.300 -0.728 0.000 0.877 113 V CB 1.584 32.718 31.823 -1.148 0.000 0.996 113 V HN 1.040 nan 8.190 nan 0.000 0.425 114 M N 5.631 124.988 119.600 -0.406 0.000 2.243 114 M HA 0.698 5.178 4.480 -0.000 0.000 0.324 114 M C -2.083 174.184 176.300 -0.056 0.000 1.031 114 M CA -0.552 54.606 55.300 -0.236 0.000 0.949 114 M CB 1.541 34.047 32.600 -0.157 0.000 1.615 114 M HN 0.658 nan 8.290 nan 0.000 0.430 115 F N 7.031 126.884 119.950 -0.161 0.000 2.562 115 F HA 0.588 5.115 4.527 -0.000 0.000 0.319 115 F C -1.696 174.092 175.800 -0.019 0.000 1.154 115 F CA -1.032 56.942 58.000 -0.043 0.000 0.931 115 F CB 1.283 40.340 39.000 0.094 0.000 1.198 115 F HN 0.478 nan 8.300 nan 0.000 0.444 116 I N 8.113 128.358 120.570 -0.540 0.000 2.782 116 I HA 0.254 4.424 4.170 -0.000 0.000 0.279 116 I C -2.610 173.178 176.117 -0.548 0.000 1.247 116 I CA -1.557 59.463 61.300 -0.466 0.000 1.062 116 I CB 0.975 38.834 38.000 -0.234 0.000 1.421 116 I HN 0.297 nan 8.210 nan 0.000 0.558 117 P HA 0.298 nan 4.420 nan 0.000 0.280 117 P C -0.356 176.781 177.300 -0.271 0.000 1.244 117 P CA -0.080 62.726 63.100 -0.490 0.000 0.784 117 P CB 1.843 33.267 31.700 -0.460 0.000 0.913 118 A N 3.783 126.477 122.820 -0.209 0.000 2.309 118 A HA 0.492 4.812 4.320 -0.000 0.000 0.298 118 A C -0.136 177.304 177.584 -0.239 0.000 1.165 118 A CA -0.359 51.556 52.037 -0.204 0.000 0.821 118 A CB 0.542 19.447 19.000 -0.158 0.000 1.102 118 A HN 0.595 nan 8.150 nan 0.000 0.500 119 Q N 0.541 120.100 119.800 -0.401 0.000 2.389 119 Q HA 0.452 4.792 4.340 -0.000 0.000 0.277 119 Q C -0.908 174.812 176.000 -0.467 0.000 1.082 119 Q CA -0.739 54.816 55.803 -0.414 0.000 0.810 119 Q CB 2.977 31.449 28.738 -0.443 0.000 1.374 119 Q HN 0.769 nan 8.270 nan 0.000 0.422 120 R N 2.164 122.522 120.500 -0.237 0.000 2.295 120 R HA 0.496 4.836 4.340 -0.000 0.000 0.324 120 R C -1.601 174.679 176.300 -0.033 0.000 0.968 120 R CA -0.563 55.453 56.100 -0.139 0.000 0.837 120 R CB 0.734 30.989 30.300 -0.075 0.000 1.133 120 R HN 0.527 nan 8.270 nan 0.000 0.450 121 L N 2.623 123.892 121.223 0.077 0.000 2.346 121 L HA 0.492 4.832 4.340 -0.000 0.000 0.276 121 L C -1.173 175.850 176.870 0.256 0.000 1.006 121 L CA 0.012 54.982 54.840 0.215 0.000 0.817 121 L CB 2.408 44.725 42.059 0.430 0.000 1.272 121 L HN 0.500 nan 8.230 nan 0.000 0.421 122 S N 4.808 120.633 115.700 0.209 0.000 2.474 122 S HA 0.735 5.205 4.470 -0.000 0.000 0.321 122 S C -0.877 173.863 174.600 0.233 0.000 1.080 122 S CA -0.379 57.928 58.200 0.177 0.000 1.106 122 S CB 0.361 63.601 63.200 0.067 0.000 0.984 122 S HN 0.497 nan 8.310 nan 0.000 0.464 123 F N 0.438 120.398 119.950 0.017 0.000 2.631 123 F HA 0.731 5.258 4.527 -0.000 0.000 0.328 123 F C -0.668 175.135 175.800 0.005 0.000 1.067 123 F CA -1.836 56.165 58.000 0.001 0.000 0.969 123 F CB 0.705 39.691 39.000 -0.023 0.000 1.332 123 F HN 0.270 nan 8.300 nan 0.000 0.490 124 M N 2.721 122.334 119.600 0.022 0.000 2.184 124 M HA 0.412 4.892 4.480 -0.000 0.000 0.351 124 M C -0.844 175.382 176.300 -0.123 0.000 1.395 124 M CA -0.089 55.170 55.300 -0.068 0.000 1.117 124 M CB 0.682 33.299 32.600 0.028 0.000 1.708 124 M HN 0.741 nan 8.290 nan 0.000 0.468 125 c N 3.707 122.176 118.600 -0.218 0.000 2.817 125 c HA 0.289 4.859 4.570 -0.000 0.000 0.385 125 c C -1.134 172.902 174.090 -0.090 0.000 1.050 125 c CA -0.899 55.338 56.329 -0.153 0.000 1.245 125 c CB 1.219 43.528 42.510 -0.335 0.000 1.706 125 c HN 0.893 nan 8.230 nan 0.000 0.488 126 D N 7.058 127.437 120.400 -0.034 0.000 2.365 126 D HA 0.316 4.956 4.640 -0.000 0.000 0.237 126 D C -1.261 175.020 176.300 -0.032 0.000 1.190 126 D CA -1.705 52.277 54.000 -0.030 0.000 0.867 126 D CB 1.453 42.242 40.800 -0.019 0.000 1.050 126 D HN 0.540 nan 8.370 nan 0.000 0.491 127 P HA 0.035 nan 4.420 nan 0.000 0.255 127 P C -0.043 177.221 177.300 -0.061 0.000 1.301 127 P CA -0.221 62.849 63.100 -0.050 0.000 0.817 127 P CB -0.104 31.598 31.700 0.004 0.000 1.259 128 T N 1.134 115.662 114.554 -0.044 0.000 2.778 128 T HA 0.279 4.629 4.350 -0.000 0.000 0.282 128 T C 1.469 176.135 174.700 -0.056 0.000 0.983 128 T CA 1.710 63.789 62.100 -0.036 0.000 1.193 128 T CB -0.400 68.452 68.868 -0.027 0.000 0.938 128 T HN 0.402 nan 8.240 nan 0.000 0.523 129 G N 2.453 111.224 108.800 -0.049 0.000 2.179 129 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 129 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 129 G C 1.032 175.882 174.900 -0.084 0.000 0.990 129 G CA 0.090 45.154 45.100 -0.059 0.000 0.646 129 G HN 0.696 nan 8.290 nan 0.000 0.517 130 V N 1.793 121.650 119.914 -0.095 0.000 2.867 130 V HA -0.012 4.108 4.120 -0.000 0.000 0.260 130 V C 2.153 178.240 176.094 -0.011 0.000 1.099 130 V CA 2.789 65.023 62.300 -0.109 0.000 1.122 130 V CB -0.159 31.637 31.823 -0.044 0.000 0.708 130 V HN 0.645 nan 8.190 nan 0.000 0.490 131 D N -0.305 120.093 120.400 -0.004 0.000 2.328 131 D HA 0.051 4.691 4.640 -0.000 0.000 0.221 131 D C 1.093 177.384 176.300 -0.016 0.000 1.072 131 D CA 0.736 54.734 54.000 -0.002 0.000 0.850 131 D CB -0.098 40.704 40.800 0.003 0.000 0.922 131 D HN 0.607 nan 8.370 nan 0.000 0.516 132 S N -0.774 114.911 115.700 -0.026 0.000 2.690 132 S HA 0.268 4.738 4.470 -0.000 0.000 0.285 132 S C 1.052 175.638 174.600 -0.024 0.000 1.135 132 S CA -0.615 57.570 58.200 -0.025 0.000 1.020 132 S CB 2.089 65.270 63.200 -0.031 0.000 1.159 132 S HN 0.031 nan 8.310 nan 0.000 0.534 133 E N 0.109 120.296 120.200 -0.021 0.000 2.127 133 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 133 E C 1.764 178.353 176.600 -0.019 0.000 0.964 133 E CA 0.620 57.010 56.400 -0.017 0.000 0.832 133 E CB -0.139 29.553 29.700 -0.013 0.000 0.790 133 E HN 0.793 nan 8.360 nan 0.000 0.465 134 E N 0.719 120.904 120.200 -0.024 0.000 2.478 134 E HA 0.004 4.354 4.350 -0.000 0.000 0.198 134 E C 1.048 177.623 176.600 -0.041 0.000 1.046 134 E CA 0.844 57.228 56.400 -0.026 0.000 0.870 134 E CB -0.068 29.618 29.700 -0.023 0.000 0.818 134 E HN 0.272 nan 8.360 nan 0.000 0.527 135 G N 0.423 109.188 108.800 -0.058 0.000 2.645 135 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.239 135 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.239 135 G C -0.581 174.225 174.900 -0.155 0.000 1.331 135 G CA 0.042 45.076 45.100 -0.109 0.000 0.890 135 G HN 0.562 nan 8.290 nan 0.000 0.572 136 V N -0.419 119.324 119.914 -0.286 0.000 2.823 136 V HA 0.828 4.948 4.120 -0.000 0.000 0.312 136 V C 0.119 176.074 176.094 -0.231 0.000 1.072 136 V CA 0.321 62.457 62.300 -0.273 0.000 0.937 136 V CB 2.292 33.907 31.823 -0.346 0.000 1.013 136 V HN 1.387 nan 8.190 nan 0.000 0.430 137 T N 4.825 119.332 114.554 -0.078 0.000 2.779 137 T HA 0.579 4.929 4.350 -0.000 0.000 0.280 137 T C -0.761 173.994 174.700 0.092 0.000 0.987 137 T CA -0.210 61.910 62.100 0.032 0.000 0.966 137 T CB 0.959 69.845 68.868 0.031 0.000 0.933 137 T HN 0.808 nan 8.240 nan 0.000 0.442 138 c N 2.459 121.184 118.600 0.209 0.000 2.889 138 c HA 0.996 5.566 4.570 -0.000 0.000 0.307 138 c C -0.332 173.901 174.090 0.238 0.000 1.251 138 c CA -0.271 56.207 56.329 0.249 0.000 1.593 138 c CB 1.280 44.005 42.510 0.358 0.000 2.104 138 c HN 1.082 nan 8.230 nan 0.000 0.476 139 A N 0.921 123.880 122.820 0.232 0.000 2.587 139 A HA 0.873 5.193 4.320 -0.000 0.000 0.293 139 A C -1.554 176.056 177.584 0.044 0.000 1.087 139 A CA -0.440 51.653 52.037 0.092 0.000 0.692 139 A CB 1.603 20.625 19.000 0.036 0.000 1.291 139 A HN 1.616 nan 8.150 nan 0.000 0.407 140 V N 1.139 120.943 119.914 -0.184 0.000 2.777 140 V HA 0.566 4.686 4.120 -0.000 0.000 0.306 140 V C -1.195 174.660 176.094 -0.399 0.000 1.112 140 V CA -0.702 61.401 62.300 -0.328 0.000 0.917 140 V CB 1.903 33.308 31.823 -0.697 0.000 1.018 140 V HN 0.911 nan 8.190 nan 0.000 0.426 141 K N 5.520 125.691 120.400 -0.382 0.000 2.143 141 K HA 0.613 4.933 4.320 -0.000 0.000 0.272 141 K C -1.454 174.655 176.600 -0.818 0.000 1.001 141 K CA -0.124 55.918 56.287 -0.407 0.000 0.915 141 K CB 1.399 33.752 32.500 -0.245 0.000 1.047 141 K HN 0.556 nan 8.250 nan 0.000 0.458 142 F N 0.382 120.077 119.950 -0.425 0.000 2.495 142 F HA 0.611 5.138 4.527 -0.000 0.000 0.327 142 F C 0.761 176.379 175.800 -0.304 0.000 1.103 142 F CA -0.345 57.452 58.000 -0.338 0.000 0.949 142 F CB 2.359 41.368 39.000 0.015 0.000 1.142 142 F HN 0.647 nan 8.300 nan 0.000 0.457 143 G N 0.278 109.038 108.800 -0.068 0.000 2.548 143 G HA2 0.411 4.371 3.960 -0.000 0.000 0.301 143 G HA3 0.411 4.371 3.960 -0.000 0.000 0.301 143 G C -1.618 173.524 174.900 0.403 0.000 1.349 143 G CA -0.841 44.380 45.100 0.203 0.000 0.792 143 G HN 0.611 nan 8.290 nan 0.000 0.481 144 S N -0.852 115.089 115.700 0.401 0.000 2.592 144 S HA 0.240 4.710 4.470 -0.000 0.000 0.271 144 S C 0.732 175.623 174.600 0.487 0.000 1.326 144 S CA -0.237 58.218 58.200 0.426 0.000 1.024 144 S CB 0.555 63.995 63.200 0.401 0.000 0.921 144 S HN 0.590 nan 8.310 nan 0.000 0.527 145 W N 3.712 125.159 121.300 0.245 0.000 2.576 145 W HA 0.072 4.732 4.660 -0.000 0.000 0.275 145 W C 1.108 177.678 176.519 0.085 0.000 1.241 145 W CA 1.139 58.571 57.345 0.143 0.000 1.328 145 W CB 0.179 29.700 29.460 0.101 0.000 1.092 145 W HN 0.696 nan 8.180 nan 0.000 0.586 146 V N -3.434 116.584 119.914 0.173 0.000 3.548 146 V HA 0.282 4.402 4.120 -0.000 0.000 0.279 146 V C -0.507 175.536 176.094 -0.086 0.000 1.446 146 V CA -0.135 62.146 62.300 -0.032 0.000 1.023 146 V CB -0.795 30.968 31.823 -0.100 0.000 0.820 146 V HN -0.080 nan 8.190 nan 0.000 0.438 147 Y N 2.597 122.994 120.300 0.162 0.000 2.330 147 Y HA 0.721 5.271 4.550 -0.000 0.000 0.336 147 Y C 1.059 177.013 175.900 0.090 0.000 1.036 147 Y CA -0.007 58.172 58.100 0.132 0.000 1.125 147 Y CB 1.794 40.349 38.460 0.157 0.000 1.194 147 Y HN 0.305 nan 8.280 nan 0.000 0.469 148 S N 0.596 116.371 115.700 0.125 0.000 2.683 148 S HA 0.382 4.852 4.470 -0.000 0.000 0.271 148 S C 1.482 176.000 174.600 -0.136 0.000 1.183 148 S CA -0.248 57.797 58.200 -0.258 0.000 0.996 148 S CB 0.976 63.769 63.200 -0.678 0.000 1.053 148 S HN 0.890 nan 8.310 nan 0.000 0.558 149 G N -0.301 108.312 108.800 -0.313 0.000 2.470 149 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.220 149 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.220 149 G C 0.832 175.754 174.900 0.038 0.000 1.121 149 G CA 0.268 45.284 45.100 -0.141 0.000 0.766 149 G HN 0.569 nan 8.290 nan 0.000 0.553 150 F N 0.922 120.823 119.950 -0.081 0.000 2.293 150 F HA 0.114 4.641 4.527 -0.000 0.000 0.300 150 F C 2.457 178.254 175.800 -0.005 0.000 1.086 150 F CA 0.887 58.867 58.000 -0.033 0.000 1.375 150 F CB -0.127 38.857 39.000 -0.027 0.000 1.045 150 F HN 0.233 nan 8.300 nan 0.000 0.516 151 E N -0.730 119.599 120.200 0.215 0.000 2.175 151 E HA 0.228 4.578 4.350 -0.000 0.000 0.195 151 E C 0.244 176.853 176.600 0.015 0.000 0.934 151 E CA 0.457 56.936 56.400 0.131 0.000 0.870 151 E CB 0.560 30.428 29.700 0.281 0.000 0.838 151 E HN 0.070 nan 8.360 nan 0.000 0.474 152 I N 1.663 122.260 120.570 0.045 0.000 2.418 152 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 152 I C -0.964 175.189 176.117 0.061 0.000 1.008 152 I CA -0.884 60.432 61.300 0.027 0.000 1.104 152 I CB 1.613 39.640 38.000 0.044 0.000 1.264 152 I HN -0.043 nan 8.210 nan 0.000 0.438 153 D N 7.082 127.514 120.400 0.054 0.000 2.198 153 D HA 0.480 5.120 4.640 -0.000 0.000 0.245 153 D C -0.764 175.576 176.300 0.066 0.000 1.079 153 D CA -0.086 53.945 54.000 0.051 0.000 0.854 153 D CB 1.327 42.152 40.800 0.042 0.000 1.148 153 D HN 0.305 nan 8.370 nan 0.000 0.456 154 L N 3.200 124.461 121.223 0.064 0.000 2.334 154 L HA 0.520 4.860 4.340 -0.000 0.000 0.275 154 L C 0.244 177.145 176.870 0.053 0.000 1.036 154 L CA -0.702 54.181 54.840 0.072 0.000 0.807 154 L CB 1.456 43.568 42.059 0.087 0.000 1.231 154 L HN 0.345 nan 8.230 nan 0.000 0.438 155 K N 1.045 121.476 120.400 0.051 0.000 2.527 155 K HA 0.564 4.884 4.320 -0.000 0.000 0.260 155 K C -1.273 175.345 176.600 0.030 0.000 0.937 155 K CA -0.553 55.755 56.287 0.036 0.000 0.826 155 K CB 2.341 34.860 32.500 0.031 0.000 1.359 155 K HN 0.642 nan 8.250 nan 0.000 0.434 156 T N -0.453 114.115 114.554 0.023 0.000 2.888 156 T HA 0.277 4.626 4.350 -0.000 0.000 0.284 156 T C 0.229 174.933 174.700 0.007 0.000 1.017 156 T CA -0.767 61.343 62.100 0.017 0.000 1.022 156 T CB 1.468 70.352 68.868 0.026 0.000 1.013 156 T HN 0.494 nan 8.240 nan 0.000 0.465 157 D N 0.537 120.935 120.400 -0.002 0.000 2.277 157 D HA 0.108 4.748 4.640 -0.000 0.000 0.208 157 D C 0.831 177.130 176.300 -0.002 0.000 0.962 157 D CA 1.149 55.145 54.000 -0.006 0.000 0.865 157 D CB 0.455 41.245 40.800 -0.016 0.000 0.939 157 D HN 0.744 nan 8.370 nan 0.000 0.510 158 T N -1.543 113.013 114.554 0.004 0.000 2.775 158 T HA 0.106 4.456 4.350 -0.000 0.000 0.320 158 T C -0.679 174.029 174.700 0.013 0.000 1.597 158 T CA -0.653 61.451 62.100 0.006 0.000 1.022 158 T CB 1.347 70.217 68.868 0.003 0.000 1.485 158 T HN -0.401 nan 8.240 nan 0.000 0.494 159 D N 0.663 121.069 120.400 0.011 0.000 2.249 159 D HA 0.084 4.724 4.640 -0.000 0.000 0.205 159 D C 0.369 176.676 176.300 0.011 0.000 0.962 159 D CA 0.950 54.957 54.000 0.011 0.000 0.860 159 D CB 0.335 41.139 40.800 0.007 0.000 0.955 159 D HN 0.374 nan 8.370 nan 0.000 0.505 160 Q N 0.979 120.785 119.800 0.010 0.000 2.322 160 Q HA 0.233 4.573 4.340 -0.000 0.000 0.256 160 Q C -0.236 175.774 176.000 0.017 0.000 0.960 160 Q CA -0.417 55.392 55.803 0.009 0.000 0.934 160 Q CB 1.924 30.666 28.738 0.006 0.000 1.200 160 Q HN -0.074 nan 8.270 nan 0.000 0.435 161 V N 2.633 122.557 119.914 0.017 0.000 2.599 161 V HA -0.093 4.027 4.120 -0.000 0.000 0.300 161 V C 0.642 176.757 176.094 0.035 0.000 1.034 161 V CA -0.094 62.226 62.300 0.033 0.000 1.115 161 V CB 0.528 32.361 31.823 0.017 0.000 0.934 161 V HN 0.622 nan 8.190 nan 0.000 0.485 162 D N 4.543 124.971 120.400 0.047 0.000 2.346 162 D HA 0.081 4.720 4.640 -0.000 0.000 0.267 162 D C 0.553 176.898 176.300 0.075 0.000 1.320 162 D CA 0.345 54.373 54.000 0.047 0.000 0.951 162 D CB 0.432 41.254 40.800 0.037 0.000 1.079 162 D HN 0.493 nan 8.370 nan 0.000 0.509 163 L N 2.807 124.069 121.223 0.066 0.000 2.700 163 L HA 0.021 4.361 4.340 -0.000 0.000 0.234 163 L C 2.166 179.107 176.870 0.119 0.000 1.156 163 L CA -0.056 54.842 54.840 0.098 0.000 0.946 163 L CB -0.055 42.015 42.059 0.019 0.000 1.216 163 L HN 0.342 nan 8.230 nan 0.000 0.493 164 S N -0.662 115.090 115.700 0.087 0.000 2.419 164 S HA -0.136 4.334 4.470 -0.000 0.000 0.233 164 S C 1.531 176.188 174.600 0.095 0.000 1.016 164 S CA 1.165 59.409 58.200 0.075 0.000 0.974 164 S CB -0.220 63.009 63.200 0.048 0.000 0.786 164 S HN 0.465 nan 8.310 nan 0.000 0.492 165 S N -0.656 115.113 115.700 0.114 0.000 2.624 165 S HA 0.339 4.809 4.470 -0.000 0.000 0.246 165 S C -0.387 174.299 174.600 0.143 0.000 1.072 165 S CA -0.882 57.380 58.200 0.105 0.000 1.045 165 S CB -0.746 62.490 63.200 0.060 0.000 0.851 165 S HN 0.487 nan 8.310 nan 0.000 0.480 166 Y N 2.927 123.274 120.300 0.078 0.000 2.377 166 Y HA 0.319 4.869 4.550 -0.000 0.000 0.330 166 Y C 0.258 176.251 175.900 0.156 0.000 1.108 166 Y CA -1.069 57.094 58.100 0.105 0.000 1.308 166 Y CB 0.214 38.722 38.460 0.081 0.000 1.216 166 Y HN 0.430 nan 8.280 nan 0.000 0.518 167 Y N 6.285 126.334 120.300 -0.419 0.000 2.852 167 Y HA 0.012 4.562 4.550 -0.000 0.000 0.343 167 Y C 1.033 176.930 175.900 -0.004 0.000 1.280 167 Y CA -0.195 57.778 58.100 -0.212 0.000 1.604 167 Y CB 0.224 38.511 38.460 -0.288 0.000 1.216 167 Y HN 0.833 nan 8.280 nan 0.000 0.541 168 A N 3.861 126.687 122.820 0.010 0.000 1.978 168 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 168 A C 1.814 179.189 177.584 -0.349 0.000 1.170 168 A CA 1.915 53.896 52.037 -0.093 0.000 0.636 168 A CB -0.376 18.620 19.000 -0.007 0.000 0.810 168 A HN 0.641 nan 8.150 nan 0.000 0.448 169 S N -0.405 114.701 115.700 -0.990 0.000 2.588 169 S HA 0.244 4.714 4.470 -0.000 0.000 0.245 169 S C 0.504 174.619 174.600 -0.807 0.000 1.021 169 S CA 0.109 57.834 58.200 -0.792 0.000 1.006 169 S CB -0.056 62.819 63.200 -0.541 0.000 0.830 169 S HN 0.559 nan 8.310 nan 0.000 0.468 170 S N 1.720 117.013 115.700 -0.677 0.000 2.559 170 S HA 0.066 4.536 4.470 -0.000 0.000 0.282 170 S C 1.422 176.025 174.600 0.005 0.000 1.336 170 S CA -0.067 58.083 58.200 -0.084 0.000 1.037 170 S CB 0.441 63.730 63.200 0.147 0.000 0.853 170 S HN 0.202 nan 8.310 nan 0.000 0.523 171 K N 1.729 122.181 120.400 0.085 0.000 2.283 171 K HA 0.019 4.339 4.320 -0.000 0.000 0.202 171 K C -0.425 176.000 176.600 -0.291 0.000 1.048 171 K CA 0.982 57.203 56.287 -0.111 0.000 0.948 171 K CB -0.174 32.247 32.500 -0.131 0.000 0.742 171 K HN 0.657 nan 8.250 nan 0.000 0.458 172 Y N 0.227 120.628 120.300 0.169 0.000 2.446 172 Y HA 0.286 4.836 4.550 -0.000 0.000 0.345 172 Y C 0.043 176.087 175.900 0.240 0.000 0.984 172 Y CA -1.149 57.093 58.100 0.237 0.000 1.058 172 Y CB 1.656 40.309 38.460 0.322 0.000 1.220 172 Y HN -0.127 nan 8.280 nan 0.000 0.455 173 E N 3.342 123.731 120.200 0.314 0.000 2.166 173 E HA 0.387 4.737 4.350 -0.000 0.000 0.275 173 E C -1.185 175.476 176.600 0.103 0.000 0.941 173 E CA -0.731 55.760 56.400 0.151 0.000 0.784 173 E CB 0.888 30.639 29.700 0.085 0.000 1.115 173 E HN 0.489 nan 8.360 nan 0.000 0.399 174 I N 6.460 126.959 120.570 -0.118 0.000 2.396 174 I HA 0.020 4.190 4.170 -0.000 0.000 0.289 174 I C 1.140 177.229 176.117 -0.046 0.000 1.056 174 I CA 0.203 61.424 61.300 -0.133 0.000 1.365 174 I CB 0.800 38.550 38.000 -0.416 0.000 1.407 174 I HN 0.789 nan 8.210 nan 0.000 0.509 175 L N 4.495 125.735 121.223 0.028 0.000 2.298 175 L HA 0.076 4.416 4.340 -0.000 0.000 0.209 175 L C 0.724 177.596 176.870 0.004 0.000 1.084 175 L CA 0.504 55.353 54.840 0.016 0.000 0.816 175 L CB -0.073 42.005 42.059 0.030 0.000 0.967 175 L HN 0.803 nan 8.230 nan 0.000 0.460 176 S N -0.954 114.752 115.700 0.011 0.000 2.565 176 S HA 0.760 5.230 4.470 -0.000 0.000 0.274 176 S C -1.220 173.381 174.600 0.001 0.000 1.144 176 S CA -0.340 57.861 58.200 0.001 0.000 0.849 176 S CB 2.232 65.438 63.200 0.010 0.000 1.103 176 S HN 0.085 nan 8.310 nan 0.000 0.455 177 A N 1.248 124.061 122.820 -0.012 0.000 2.459 177 A HA 0.847 5.167 4.320 -0.000 0.000 0.296 177 A C -0.613 176.959 177.584 -0.020 0.000 1.039 177 A CA -0.607 51.417 52.037 -0.021 0.000 0.698 177 A CB 1.867 20.847 19.000 -0.033 0.000 1.261 177 A HN 0.959 nan 8.150 nan 0.000 0.405 178 T N 2.435 116.969 114.554 -0.034 0.000 2.991 178 T HA 0.531 4.881 4.350 -0.000 0.000 0.303 178 T C -1.173 173.501 174.700 -0.044 0.000 1.015 178 T CA -0.390 61.694 62.100 -0.026 0.000 1.007 178 T CB 1.307 70.165 68.868 -0.015 0.000 1.034 178 T HN 0.743 nan 8.240 nan 0.000 0.446 179 Q N 1.714 121.506 119.800 -0.012 0.000 2.327 179 Q HA 0.710 5.050 4.340 -0.000 0.000 0.270 179 Q C -1.282 174.730 176.000 0.021 0.000 1.022 179 Q CA -1.045 54.762 55.803 0.007 0.000 0.773 179 Q CB 1.400 30.190 28.738 0.086 0.000 1.251 179 Q HN 0.488 nan 8.270 nan 0.000 0.457 180 T N 1.125 115.690 114.554 0.018 0.000 2.881 180 T HA 0.345 4.695 4.350 -0.000 0.000 0.291 180 T C -0.557 174.159 174.700 0.027 0.000 0.990 180 T CA -0.828 61.283 62.100 0.019 0.000 0.976 180 T CB 1.641 70.514 68.868 0.009 0.000 0.970 180 T HN 0.543 nan 8.240 nan 0.000 0.438 181 R N 2.712 123.229 120.500 0.028 0.000 2.401 181 R HA 0.212 4.551 4.340 -0.000 0.000 0.299 181 R C -0.645 175.665 176.300 0.017 0.000 1.064 181 R CA 0.153 56.270 56.100 0.029 0.000 1.000 181 R CB 0.466 30.781 30.300 0.024 0.000 0.973 181 R HN 0.690 nan 8.270 nan 0.000 0.438 182 Q N 2.391 122.203 119.800 0.020 0.000 2.394 182 Q HA 0.429 4.769 4.340 -0.000 0.000 0.273 182 Q C -1.386 174.611 176.000 -0.005 0.000 1.089 182 Q CA -0.978 54.831 55.803 0.010 0.000 0.812 182 Q CB 3.126 31.878 28.738 0.023 0.000 1.353 182 Q HN 0.357 nan 8.270 nan 0.000 0.438 183 V N 3.008 122.898 119.914 -0.040 0.000 2.357 183 V HA 0.183 4.303 4.120 -0.000 0.000 0.281 183 V C -0.876 175.132 176.094 -0.144 0.000 1.015 183 V CA -0.747 61.492 62.300 -0.102 0.000 0.827 183 V CB 1.448 33.180 31.823 -0.151 0.000 1.018 183 V HN 0.642 nan 8.190 nan 0.000 0.432 184 Q N 3.570 123.281 119.800 -0.148 0.000 2.361 184 Q HA 0.380 4.720 4.340 -0.000 0.000 0.250 184 Q C -0.394 175.265 176.000 -0.568 0.000 1.023 184 Q CA 0.211 55.814 55.803 -0.335 0.000 0.915 184 Q CB 0.660 29.275 28.738 -0.205 0.000 1.238 184 Q HN 0.733 nan 8.270 nan 0.000 0.451 185 H N 1.792 120.491 119.070 -0.619 0.000 2.511 185 H HA 0.199 4.755 4.556 -0.000 0.000 0.328 185 H C -0.368 174.721 175.328 -0.397 0.000 1.044 185 H CA -0.343 55.432 56.048 -0.455 0.000 1.212 185 H CB 0.903 30.544 29.762 -0.201 0.000 1.428 185 H HN 0.531 nan 8.280 nan 0.000 0.483 186 Y N 1.955 122.328 120.300 0.123 0.000 2.467 186 Y HA 0.016 4.566 4.550 -0.000 0.000 0.250 186 Y C 1.776 177.672 175.900 -0.006 0.000 1.155 186 Y CA 0.524 58.652 58.100 0.047 0.000 1.249 186 Y CB 0.446 38.935 38.460 0.048 0.000 1.146 186 Y HN 0.785 nan 8.280 nan 0.000 0.524 187 S N -0.517 115.229 115.700 0.077 0.000 1.552 187 S HA -0.403 4.067 4.470 -0.000 0.000 0.237 187 S C 2.085 176.712 174.600 0.046 0.000 0.756 187 S CA 2.153 60.375 58.200 0.037 0.000 1.349 187 S CB -1.867 61.362 63.200 0.049 0.000 1.675 187 S HN 0.738 nan 8.310 nan 0.000 0.517 188 C N 4.197 123.541 119.300 0.073 0.000 2.393 188 C HA 0.250 4.710 4.460 -0.000 0.000 0.276 188 C C 1.561 176.587 174.990 0.060 0.000 1.215 188 C CA 0.540 59.587 59.018 0.048 0.000 1.743 188 C CB -2.135 25.618 27.740 0.021 0.000 2.044 188 C HN 1.074 nan 8.230 nan 0.000 0.464 189 C N 0.565 119.926 119.300 0.103 0.000 2.547 189 C HA 0.588 5.048 4.460 -0.000 0.000 0.313 189 C C -1.672 173.360 174.990 0.070 0.000 1.191 189 C CA -0.923 58.159 59.018 0.106 0.000 1.474 189 C CB 1.229 29.066 27.740 0.162 0.000 2.081 189 C HN 0.485 nan 8.230 nan 0.000 0.476 190 P HA 0.079 nan 4.420 nan 0.000 0.253 190 P C -0.101 177.146 177.300 -0.090 0.000 1.459 190 P CA 0.767 63.853 63.100 -0.024 0.000 0.908 190 P CB 0.219 31.975 31.700 0.093 0.000 1.470 191 E N 0.350 120.409 120.200 -0.234 0.000 2.227 191 E HA 0.499 4.849 4.350 -0.000 0.000 0.268 191 E C -3.126 173.227 176.600 -0.413 0.000 0.907 191 E CA -3.102 52.773 56.400 -0.874 0.000 0.786 191 E CB 1.634 30.558 29.700 -1.294 0.000 1.191 191 E HN -0.055 nan 8.360 nan 0.000 0.411 192 P HA 0.221 nan 4.420 nan 0.000 0.278 192 P C -1.280 175.696 177.300 -0.541 0.000 1.238 192 P CA -0.163 62.614 63.100 -0.539 0.000 0.794 192 P CB 0.162 31.450 31.700 -0.686 0.000 0.955 193 Y N 1.455 121.639 120.300 -0.194 0.000 2.377 193 Y HA 0.523 5.073 4.550 -0.000 0.000 0.339 193 Y C 0.156 176.022 175.900 -0.057 0.000 1.011 193 Y CA -0.558 57.498 58.100 -0.073 0.000 1.093 193 Y CB 1.191 39.664 38.460 0.021 0.000 1.201 193 Y HN 0.145 nan 8.280 nan 0.000 0.455 194 I N 3.117 123.766 120.570 0.131 0.000 2.465 194 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 194 I C -0.859 175.350 176.117 0.153 0.000 1.014 194 I CA -0.740 60.614 61.300 0.089 0.000 1.093 194 I CB 1.715 39.740 38.000 0.042 0.000 1.267 194 I HN 0.671 nan 8.210 nan 0.000 0.431 195 D N 4.262 124.732 120.400 0.117 0.000 2.552 195 D HA 0.690 5.330 4.640 -0.000 0.000 0.239 195 D C -1.405 174.938 176.300 0.072 0.000 1.139 195 D CA -0.707 53.350 54.000 0.095 0.000 0.914 195 D CB 1.774 42.618 40.800 0.074 0.000 1.461 195 D HN 0.131 nan 8.370 nan 0.000 0.462 196 V N 1.125 121.090 119.914 0.086 0.000 2.417 196 V HA 0.422 4.542 4.120 -0.000 0.000 0.291 196 V C -0.523 175.611 176.094 0.067 0.000 1.024 196 V CA -0.865 61.494 62.300 0.098 0.000 0.861 196 V CB 1.238 33.164 31.823 0.171 0.000 0.985 196 V HN 0.606 nan 8.190 nan 0.000 0.436 197 N N 3.911 122.622 118.700 0.019 0.000 2.420 197 N HA 0.335 5.075 4.740 -0.000 0.000 0.249 197 N C -0.919 174.547 175.510 -0.072 0.000 1.033 197 N CA -0.385 52.649 53.050 -0.026 0.000 0.944 197 N CB 1.166 39.644 38.487 -0.015 0.000 1.113 197 N HN 0.559 nan 8.380 nan 0.000 0.502 198 L N 5.165 126.303 121.223 -0.142 0.000 2.260 198 L HA 0.481 4.821 4.340 -0.000 0.000 0.289 198 L C -1.177 175.588 176.870 -0.174 0.000 1.057 198 L CA -0.400 54.284 54.840 -0.260 0.000 0.811 198 L CB 0.869 42.635 42.059 -0.488 0.000 1.184 198 L HN 0.291 nan 8.230 nan 0.000 0.429 199 V N 6.461 126.308 119.914 -0.111 0.000 2.385 199 V HA 0.379 4.499 4.120 -0.000 0.000 0.277 199 V C -0.410 175.685 176.094 0.001 0.000 1.012 199 V CA -0.684 61.596 62.300 -0.032 0.000 0.832 199 V CB 1.420 33.238 31.823 -0.009 0.000 1.028 199 V HN 0.599 nan 8.190 nan 0.000 0.436 200 V N 3.314 123.256 119.914 0.048 0.000 2.435 200 V HA 0.709 4.829 4.120 -0.000 0.000 0.290 200 V C -0.378 175.864 176.094 0.246 0.000 1.030 200 V CA -0.527 61.833 62.300 0.100 0.000 0.881 200 V CB 1.683 33.534 31.823 0.046 0.000 0.983 200 V HN 0.845 nan 8.190 nan 0.000 0.445 201 K N 6.087 126.612 120.400 0.207 0.000 2.265 201 K HA 0.685 5.004 4.320 -0.000 0.000 0.267 201 K C -1.255 175.509 176.600 0.273 0.000 0.994 201 K CA -0.570 55.832 56.287 0.192 0.000 0.860 201 K CB 1.218 33.763 32.500 0.075 0.000 1.099 201 K HN 0.830 nan 8.250 nan 0.000 0.448 202 F N 1.286 121.256 119.950 0.034 0.000 2.685 202 F HA 0.643 5.170 4.527 -0.000 0.000 0.315 202 F C -1.254 174.607 175.800 0.102 0.000 1.126 202 F CA -1.217 56.819 58.000 0.060 0.000 0.950 202 F CB 0.974 40.024 39.000 0.083 0.000 1.360 202 F HN 0.577 nan 8.300 nan 0.000 0.469 203 R N -0.281 120.354 120.500 0.224 0.000 2.766 203 R HA 0.552 4.892 4.340 -0.000 0.000 0.270 203 R C -1.368 175.080 176.300 0.247 0.000 1.035 203 R CA -1.044 55.131 56.100 0.125 0.000 0.911 203 R CB 1.690 32.007 30.300 0.028 0.000 1.243 203 R HN 0.763 nan 8.270 nan 0.000 0.460 204 E N 0.336 120.591 120.200 0.091 0.000 2.605 204 E HA 0.153 4.503 4.350 -0.000 0.000 0.255 204 E C 0.350 176.916 176.600 -0.056 0.000 1.369 204 E CA -0.304 56.036 56.400 -0.101 0.000 1.017 204 E CB 0.837 30.455 29.700 -0.137 0.000 1.086 204 E HN 0.450 nan 8.360 nan 0.000 0.605 205 R N -0.465 119.975 120.500 -0.099 0.000 2.144 205 R HA 0.215 4.555 4.340 -0.000 0.000 0.195 205 R C 0.667 176.940 176.300 -0.045 0.000 1.077 205 R CA 0.884 56.952 56.100 -0.054 0.000 1.120 205 R CB 0.732 30.997 30.300 -0.058 0.000 1.060 205 R HN 0.454 nan 8.270 nan 0.000 0.520 206 R N 0.000 120.468 120.500 -0.054 0.000 2.786 206 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 206 R CA 0.000 nan 56.100 nan 0.000 0.921 206 R CB 0.000 nan 30.300 nan 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535