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 2a1w_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVKLVESGGG LVKPGGSLRL ScAASGFTFR NYGMSWVRQT PEKRLEWVAA DATA SEQUENCE ISGNSLYTSY PDSVKGRFTI SRDNAKNNLY LQMSSLRSED TALYFcARHD DATA SEQUENCE DYYGKSPYFF DVWGAGTTVT ASSAKTTPPS VYPLAPGSAA QTNSMVTLGc DATA SEQUENCE LVKGYFPEPV TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS DATA SEQUENCE ETVTcNVAHP ASSTKVDKKI VPRDC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.323 176.300 0.039 0.000 2.045 1 D CA 0.000 54.013 54.000 0.022 0.000 0.868 1 D CB 0.000 40.808 40.800 0.014 0.000 0.688 2 V N 0.787 120.712 119.914 0.017 0.000 2.614 2 V HA 0.382 4.502 4.120 -0.000 0.000 0.291 2 V C 0.515 176.621 176.094 0.020 0.000 1.049 2 V CA 0.190 62.501 62.300 0.019 0.000 1.038 2 V CB 0.956 32.676 31.823 -0.172 0.000 0.980 2 V HN 0.456 nan 8.190 nan 0.000 0.481 3 K N 4.467 124.916 120.400 0.081 0.000 2.498 3 K HA 0.678 4.998 4.320 -0.000 0.000 0.254 3 K C -1.868 174.780 176.600 0.080 0.000 0.933 3 K CA -0.738 55.586 56.287 0.061 0.000 0.806 3 K CB 2.215 34.744 32.500 0.048 0.000 1.301 3 K HN 0.524 nan 8.250 nan 0.000 0.432 4 L N 3.259 124.515 121.223 0.055 0.000 2.439 4 L HA 0.497 4.837 4.340 -0.000 0.000 0.270 4 L C -0.928 175.965 176.870 0.038 0.000 0.972 4 L CA -1.134 53.728 54.840 0.037 0.000 0.836 4 L CB 2.029 44.102 42.059 0.023 0.000 1.255 4 L HN 0.296 nan 8.230 nan 0.000 0.404 5 V N 2.813 122.738 119.914 0.017 0.000 2.483 5 V HA 0.484 4.604 4.120 -0.000 0.000 0.297 5 V C -0.348 175.776 176.094 0.049 0.000 1.027 5 V CA -0.188 62.135 62.300 0.039 0.000 0.855 5 V CB 2.078 33.920 31.823 0.031 0.000 0.995 5 V HN 0.770 nan 8.190 nan 0.000 0.424 6 E N 3.979 124.234 120.200 0.091 0.000 2.345 6 E HA 0.774 5.124 4.350 -0.000 0.000 0.259 6 E C -0.148 176.522 176.600 0.117 0.000 1.117 6 E CA 0.109 56.602 56.400 0.155 0.000 0.913 6 E CB 1.458 31.294 29.700 0.225 0.000 1.057 6 E HN 1.064 nan 8.360 nan 0.000 0.432 7 S N -1.122 114.657 115.700 0.132 0.000 2.595 7 S HA 0.621 5.091 4.470 -0.000 0.000 0.270 7 S C 0.396 175.024 174.600 0.046 0.000 1.145 7 S CA -0.476 57.766 58.200 0.070 0.000 0.825 7 S CB 1.238 64.471 63.200 0.055 0.000 1.107 7 S HN 1.054 nan 8.310 nan 0.000 0.461 8 G N -0.331 108.470 108.800 0.001 0.000 2.179 8 G HA2 0.104 4.064 3.960 -0.000 0.000 0.220 8 G HA3 0.104 4.064 3.960 -0.000 0.000 0.220 8 G C 0.646 175.496 174.900 -0.083 0.000 0.990 8 G CA 0.103 45.180 45.100 -0.038 0.000 0.646 8 G HN 1.675 nan 8.290 nan 0.000 0.517 9 G N -0.175 108.581 108.800 -0.075 0.000 2.503 9 G HA2 0.756 4.716 3.960 -0.000 0.000 0.257 9 G HA3 0.756 4.716 3.960 -0.000 0.000 0.257 9 G C 0.478 175.336 174.900 -0.070 0.000 1.214 9 G CA 0.586 45.628 45.100 -0.096 0.000 0.839 9 G HN 1.504 nan 8.290 nan 0.000 0.559 10 G N -0.494 108.263 108.800 -0.071 0.000 2.494 10 G HA2 0.507 4.467 3.960 -0.000 0.000 0.308 10 G HA3 0.507 4.467 3.960 -0.000 0.000 0.308 10 G C -1.705 173.175 174.900 -0.032 0.000 1.263 10 G CA -0.725 44.345 45.100 -0.050 0.000 0.840 10 G HN 1.035 nan 8.290 nan 0.000 0.479 11 L N 0.946 122.162 121.223 -0.011 0.000 2.312 11 L HA 0.793 5.133 4.340 -0.000 0.000 0.281 11 L C 0.063 176.949 176.870 0.027 0.000 1.070 11 L CA -0.728 54.131 54.840 0.031 0.000 0.805 11 L CB 1.406 43.507 42.059 0.069 0.000 1.174 11 L HN 0.953 nan 8.230 nan 0.000 0.434 12 V N 1.973 121.910 119.914 0.038 0.000 2.925 12 V HA 0.607 4.726 4.120 -0.000 0.000 0.311 12 V C -0.581 175.540 176.094 0.045 0.000 1.104 12 V CA -1.141 61.174 62.300 0.024 0.000 0.954 12 V CB 1.439 33.255 31.823 -0.011 0.000 1.022 12 V HN 0.887 nan 8.190 nan 0.000 0.427 13 K N 1.999 122.418 120.400 0.032 0.000 2.258 13 K HA 0.535 4.855 4.320 -0.000 0.000 0.264 13 K C -2.662 173.951 176.600 0.022 0.000 1.007 13 K CA -1.295 55.010 56.287 0.030 0.000 0.941 13 K CB 0.276 32.786 32.500 0.017 0.000 0.966 13 K HN 0.481 nan 8.250 nan 0.000 0.480 14 P HA -0.021 nan 4.420 nan 0.000 0.264 14 P C 0.534 177.841 177.300 0.011 0.000 1.183 14 P CA 1.095 64.207 63.100 0.020 0.000 0.763 14 P CB 0.630 32.339 31.700 0.015 0.000 0.807 15 G N 1.474 110.282 108.800 0.013 0.000 2.195 15 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.246 15 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.246 15 G C 0.655 175.555 174.900 -0.000 0.000 0.984 15 G CA -0.074 45.030 45.100 0.006 0.000 0.633 15 G HN 0.890 nan 8.290 nan 0.000 0.525 16 G N -0.493 108.306 108.800 -0.002 0.000 2.535 16 G HA2 0.621 4.581 3.960 -0.000 0.000 0.282 16 G HA3 0.621 4.581 3.960 -0.000 0.000 0.282 16 G C 0.049 174.933 174.900 -0.028 0.000 1.350 16 G CA 0.761 45.852 45.100 -0.015 0.000 1.039 16 G HN 0.910 nan 8.290 nan 0.000 0.509 17 S N -1.874 113.797 115.700 -0.048 0.000 2.667 17 S HA 0.777 5.247 4.470 -0.000 0.000 0.292 17 S C -1.316 173.219 174.600 -0.109 0.000 1.126 17 S CA -0.349 57.803 58.200 -0.079 0.000 0.881 17 S CB 1.857 65.012 63.200 -0.075 0.000 1.132 17 S HN 0.656 nan 8.310 nan 0.000 0.492 18 L N 1.147 122.273 121.223 -0.162 0.000 2.869 18 L HA 0.596 4.936 4.340 -0.000 0.000 0.265 18 L C -1.627 175.100 176.870 -0.239 0.000 1.011 18 L CA -0.303 54.425 54.840 -0.188 0.000 0.913 18 L CB 1.921 43.851 42.059 -0.215 0.000 1.490 18 L HN 0.689 nan 8.230 nan 0.000 0.410 19 R N 3.018 123.389 120.500 -0.214 0.000 2.502 19 R HA 0.680 5.020 4.340 -0.000 0.000 0.300 19 R C -1.862 174.319 176.300 -0.197 0.000 0.984 19 R CA -0.598 55.371 56.100 -0.218 0.000 0.882 19 R CB 1.126 31.331 30.300 -0.158 0.000 1.180 19 R HN 0.734 nan 8.270 nan 0.000 0.444 20 L N 1.818 122.866 121.223 -0.292 0.000 2.379 20 L HA 0.484 4.824 4.340 -0.000 0.000 0.269 20 L C 0.176 177.078 176.870 0.053 0.000 1.084 20 L CA -0.625 54.065 54.840 -0.250 0.000 0.802 20 L CB 1.898 43.562 42.059 -0.658 0.000 1.175 20 L HN 0.529 nan 8.230 nan 0.000 0.448 21 S N 0.739 116.586 115.700 0.245 0.000 2.571 21 S HA 0.433 4.903 4.470 -0.000 0.000 0.284 21 S C -1.410 173.386 174.600 0.326 0.000 1.128 21 S CA -0.475 57.933 58.200 0.348 0.000 0.970 21 S CB 1.469 64.827 63.200 0.263 0.000 1.039 21 S HN 0.666 nan 8.310 nan 0.000 0.485 22 c N 4.883 123.601 118.600 0.197 0.000 2.346 22 c HA 0.859 5.429 4.570 -0.000 0.000 0.326 22 c C 0.287 174.290 174.090 -0.146 0.000 1.224 22 c CA -0.367 55.962 56.329 0.000 0.000 1.408 22 c CB -0.624 41.746 42.510 -0.234 0.000 2.089 22 c HN 0.973 nan 8.230 nan 0.000 0.456 23 A N 4.451 127.198 122.820 -0.122 0.000 2.306 23 A HA 0.869 5.189 4.320 -0.000 0.000 0.314 23 A C -0.011 177.453 177.584 -0.201 0.000 1.164 23 A CA -0.034 51.885 52.037 -0.197 0.000 0.822 23 A CB 0.817 19.745 19.000 -0.119 0.000 1.130 23 A HN 1.659 nan 8.150 nan 0.000 0.496 24 A N 1.499 124.112 122.820 -0.345 0.000 2.355 24 A HA 0.878 5.198 4.320 -0.000 0.000 0.324 24 A C -0.092 177.366 177.584 -0.210 0.000 1.117 24 A CA 0.065 51.955 52.037 -0.246 0.000 0.785 24 A CB 1.105 19.788 19.000 -0.527 0.000 1.254 24 A HN 2.181 nan 8.150 nan 0.000 0.453 25 S N -0.197 115.501 115.700 -0.003 0.000 2.535 25 S HA 0.654 5.124 4.470 -0.000 0.000 0.272 25 S C 0.209 174.908 174.600 0.165 0.000 1.149 25 S CA 0.136 58.335 58.200 -0.001 0.000 0.888 25 S CB 1.007 64.201 63.200 -0.009 0.000 1.110 25 S HN 2.679 nan 8.310 nan 0.000 0.463 26 G N 0.729 109.599 108.800 0.117 0.000 2.141 26 G HA2 0.016 3.976 3.960 -0.000 0.000 0.231 26 G HA3 0.016 3.976 3.960 -0.000 0.000 0.231 26 G C -0.300 174.786 174.900 0.310 0.000 0.984 26 G CA 0.445 45.650 45.100 0.176 0.000 0.660 26 G HN 2.109 nan 8.290 nan 0.000 0.525 27 F N -2.132 117.826 119.950 0.012 0.000 2.741 27 F HA 0.709 5.236 4.527 -0.000 0.000 0.311 27 F C -0.218 175.653 175.800 0.118 0.000 1.149 27 F CA -1.097 56.929 58.000 0.044 0.000 0.930 27 F CB 0.456 39.427 39.000 -0.047 0.000 1.312 27 F HN 0.025 nan 8.300 nan 0.000 0.450 28 T N 3.705 118.358 114.554 0.166 0.000 2.775 28 T HA 0.061 4.411 4.350 -0.000 0.000 0.281 28 T C 0.697 175.463 174.700 0.110 0.000 0.908 28 T CA 0.177 62.340 62.100 0.104 0.000 1.123 28 T CB -0.445 68.527 68.868 0.173 0.000 0.879 28 T HN 0.571 nan 8.240 nan 0.000 0.547 29 F N 4.624 124.363 119.950 -0.352 0.000 2.134 29 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 29 F C 2.364 178.169 175.800 0.008 0.000 1.097 29 F CA 1.148 58.928 58.000 -0.367 0.000 1.264 29 F CB -0.071 38.684 39.000 -0.407 0.000 1.001 29 F HN 0.525 nan 8.300 nan 0.000 0.479 30 R N -0.125 120.341 120.500 -0.056 0.000 2.285 30 R HA -0.085 4.255 4.340 -0.000 0.000 0.213 30 R C 1.172 177.432 176.300 -0.066 0.000 1.068 30 R CA 1.358 57.378 56.100 -0.134 0.000 1.004 30 R CB -0.838 29.438 30.300 -0.041 0.000 0.873 30 R HN 0.218 nan 8.270 nan 0.000 0.467 31 N N -0.224 118.512 118.700 0.060 0.000 2.422 31 N HA 0.003 4.743 4.740 -0.000 0.000 0.181 31 N C -0.782 174.652 175.510 -0.127 0.000 1.080 31 N CA 0.562 53.633 53.050 0.036 0.000 0.893 31 N CB 0.198 38.700 38.487 0.025 0.000 0.973 31 N HN 0.212 nan 8.380 nan 0.000 0.456 32 Y N -0.047 120.260 120.300 0.011 0.000 2.377 32 Y HA 0.520 5.070 4.550 -0.000 0.000 0.339 32 Y C 1.098 176.899 175.900 -0.164 0.000 1.011 32 Y CA -1.257 56.841 58.100 -0.004 0.000 1.093 32 Y CB 1.332 39.879 38.460 0.143 0.000 1.201 32 Y HN -0.166 nan 8.280 nan 0.000 0.455 33 G N 3.910 112.650 108.800 -0.100 0.000 2.441 33 G HA2 0.411 4.371 3.960 -0.000 0.000 0.243 33 G HA3 0.411 4.371 3.960 -0.000 0.000 0.243 33 G C -0.507 174.112 174.900 -0.469 0.000 1.281 33 G CA -0.507 44.406 45.100 -0.312 0.000 0.854 33 G HN 0.355 nan 8.290 nan 0.000 0.560 34 M N 0.801 120.320 119.600 -0.135 0.000 2.465 34 M HA 0.484 4.964 4.480 -0.000 0.000 0.316 34 M C -0.254 176.231 176.300 0.307 0.000 1.121 34 M CA -0.708 54.614 55.300 0.037 0.000 0.934 34 M CB 1.898 34.504 32.600 0.009 0.000 1.692 34 M HN 0.416 nan 8.290 nan 0.000 0.444 35 S N 0.588 116.445 115.700 0.263 0.000 2.677 35 S HA 0.734 5.204 4.470 -0.000 0.000 0.304 35 S C -1.659 172.881 174.600 -0.100 0.000 1.108 35 S CA -0.635 57.716 58.200 0.252 0.000 0.944 35 S CB 1.618 65.082 63.200 0.441 0.000 1.127 35 S HN 0.604 nan 8.310 nan 0.000 0.511 36 W N 0.876 122.204 121.300 0.046 0.000 2.606 36 W HA 0.694 5.354 4.660 -0.000 0.000 0.332 36 W C -1.053 175.440 176.519 -0.043 0.000 1.052 36 W CA -0.501 56.854 57.345 0.017 0.000 1.223 36 W CB 1.264 30.787 29.460 0.105 0.000 1.383 36 W HN 0.286 nan 8.180 nan 0.000 0.524 37 V N 3.331 123.378 119.914 0.221 0.000 2.686 37 V HA 0.566 4.686 4.120 -0.000 0.000 0.306 37 V C -0.456 175.786 176.094 0.245 0.000 1.065 37 V CA -1.418 60.981 62.300 0.165 0.000 0.894 37 V CB 1.689 33.505 31.823 -0.011 0.000 1.004 37 V HN 0.571 nan 8.190 nan 0.000 0.424 38 R N 2.685 123.228 120.500 0.072 0.000 2.604 38 R HA 0.789 5.129 4.340 -0.000 0.000 0.287 38 R C -0.667 175.663 176.300 0.050 0.000 0.970 38 R CA -0.769 55.223 56.100 -0.179 0.000 0.946 38 R CB 1.783 31.633 30.300 -0.750 0.000 1.127 38 R HN 0.684 nan 8.270 nan 0.000 0.473 39 Q N 1.939 121.775 119.800 0.060 0.000 2.341 39 Q HA 0.235 4.575 4.340 -0.000 0.000 0.268 39 Q C -0.841 175.189 176.000 0.050 0.000 1.013 39 Q CA -0.681 55.203 55.803 0.135 0.000 0.798 39 Q CB 1.785 30.698 28.738 0.291 0.000 1.253 39 Q HN 0.858 nan 8.270 nan 0.000 0.457 40 T N 1.054 115.642 114.554 0.056 0.000 2.882 40 T HA 0.307 4.657 4.350 -0.000 0.000 0.287 40 T C -1.797 172.945 174.700 0.069 0.000 1.014 40 T CA -1.486 60.647 62.100 0.054 0.000 1.049 40 T CB 0.796 69.698 68.868 0.057 0.000 1.001 40 T HN 0.433 nan 8.240 nan 0.000 0.525 41 P HA -0.138 nan 4.420 nan 0.000 0.218 41 P C 1.337 178.682 177.300 0.076 0.000 1.146 41 P CA 1.054 64.204 63.100 0.082 0.000 0.820 41 P CB 0.025 31.786 31.700 0.102 0.000 0.778 42 E N -0.998 119.245 120.200 0.071 0.000 2.347 42 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 42 E C 0.747 177.385 176.600 0.063 0.000 1.008 42 E CA 0.681 57.119 56.400 0.064 0.000 0.852 42 E CB -0.119 29.617 29.700 0.059 0.000 0.783 42 E HN 0.093 nan 8.360 nan 0.000 0.505 43 K N -0.722 119.720 120.400 0.070 0.000 3.510 43 K HA -0.083 4.237 4.320 -0.000 0.000 0.280 43 K C -0.225 176.424 176.600 0.081 0.000 1.307 43 K CA 0.456 56.787 56.287 0.074 0.000 0.955 43 K CB -0.876 31.660 32.500 0.060 0.000 1.363 43 K HN -0.012 nan 8.250 nan 0.000 0.492 44 R N 0.828 121.376 120.500 0.079 0.000 2.570 44 R HA 0.123 4.462 4.340 -0.000 0.000 0.277 44 R C 0.184 176.551 176.300 0.112 0.000 1.039 44 R CA 0.148 56.300 56.100 0.087 0.000 1.065 44 R CB 0.077 30.423 30.300 0.077 0.000 0.964 44 R HN 0.167 nan 8.270 nan 0.000 0.428 45 L N 3.371 124.676 121.223 0.136 0.000 2.295 45 L HA 0.336 4.676 4.340 -0.000 0.000 0.285 45 L C 0.163 177.149 176.870 0.193 0.000 1.035 45 L CA -0.170 54.783 54.840 0.189 0.000 0.806 45 L CB 1.237 43.433 42.059 0.229 0.000 1.214 45 L HN 0.466 nan 8.230 nan 0.000 0.426 46 E N 2.519 122.837 120.200 0.195 0.000 2.260 46 E HA 0.126 4.476 4.350 -0.000 0.000 0.266 46 E C -1.550 175.200 176.600 0.250 0.000 0.887 46 E CA -0.765 55.756 56.400 0.201 0.000 0.777 46 E CB 1.924 31.697 29.700 0.121 0.000 1.205 46 E HN 0.406 nan 8.360 nan 0.000 0.414 47 W N 4.045 125.431 121.300 0.144 0.000 2.223 47 W HA 0.143 4.803 4.660 -0.000 0.000 0.334 47 W C -0.238 176.379 176.519 0.163 0.000 1.334 47 W CA 0.300 57.735 57.345 0.149 0.000 1.246 47 W CB 0.682 30.240 29.460 0.164 0.000 1.184 47 W HN 0.379 nan 8.180 nan 0.000 0.563 48 V N 4.431 123.954 119.914 -0.653 0.000 3.350 48 V HA 0.480 4.600 4.120 -0.000 0.000 0.246 48 V C 0.366 176.091 176.094 -0.613 0.000 1.363 48 V CA 0.615 62.654 62.300 -0.435 0.000 1.162 48 V CB -0.100 31.762 31.823 0.064 0.000 0.947 48 V HN 0.759 nan 8.190 nan 0.000 0.454 49 A N -0.257 122.100 122.820 -0.773 0.000 2.594 49 A HA 0.894 5.214 4.320 -0.000 0.000 0.296 49 A C -1.233 176.413 177.584 0.104 0.000 1.056 49 A CA 0.209 52.069 52.037 -0.294 0.000 0.693 49 A CB 1.424 20.576 19.000 0.253 0.000 1.278 49 A HN 0.800 nan 8.150 nan 0.000 0.408 50 A N 1.020 123.982 122.820 0.236 0.000 2.449 50 A HA 0.850 5.170 4.320 -0.000 0.000 0.302 50 A C -1.102 176.625 177.584 0.237 0.000 1.048 50 A CA -0.311 51.982 52.037 0.427 0.000 0.708 50 A CB 1.076 20.414 19.000 0.563 0.000 1.274 50 A HN 1.783 nan 8.150 nan 0.000 0.410 51 I N 1.506 122.238 120.570 0.270 0.000 2.647 51 I HA 0.526 4.696 4.170 -0.000 0.000 0.295 51 I C 0.505 176.711 176.117 0.149 0.000 1.078 51 I CA -0.355 61.047 61.300 0.170 0.000 1.048 51 I CB 2.339 40.422 38.000 0.138 0.000 1.239 51 I HN 0.850 nan 8.210 nan 0.000 0.421 52 S N 4.223 119.997 115.700 0.124 0.000 2.624 52 S HA 0.296 4.766 4.470 -0.000 0.000 0.263 52 S C 1.221 175.786 174.600 -0.058 0.000 1.287 52 S CA -0.077 58.177 58.200 0.090 0.000 0.990 52 S CB 1.253 64.577 63.200 0.206 0.000 0.950 52 S HN 0.889 nan 8.310 nan 0.000 0.561 53 G N 1.495 110.220 108.800 -0.125 0.000 2.469 53 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 53 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 53 G C 1.129 175.891 174.900 -0.231 0.000 1.150 53 G CA 1.118 46.091 45.100 -0.213 0.000 0.763 53 G HN 0.917 nan 8.290 nan 0.000 0.561 54 N N -0.842 117.702 118.700 -0.259 0.000 2.461 54 N HA 0.105 4.845 4.740 -0.000 0.000 0.188 54 N C 1.072 176.476 175.510 -0.178 0.000 1.134 54 N CA 1.067 53.980 53.050 -0.230 0.000 0.878 54 N CB 0.260 38.573 38.487 -0.290 0.000 0.972 54 N HN 0.230 nan 8.380 nan 0.000 0.456 55 S N -1.862 113.752 115.700 -0.144 0.000 2.261 55 S HA -0.167 4.303 4.470 -0.000 0.000 0.247 55 S C 0.819 175.329 174.600 -0.150 0.000 1.195 55 S CA 0.874 59.018 58.200 -0.094 0.000 1.464 55 S CB -1.589 61.579 63.200 -0.053 0.000 1.835 55 S HN 0.271 nan 8.310 nan 0.000 0.598 56 L N 0.183 121.206 121.223 -0.333 0.000 2.141 56 L HA 0.132 4.472 4.340 -0.000 0.000 0.209 56 L C 0.536 177.056 176.870 -0.584 0.000 1.094 56 L CA 1.700 56.195 54.840 -0.575 0.000 0.763 56 L CB -0.321 41.172 42.059 -0.943 0.000 0.908 56 L HN 0.520 nan 8.230 nan 0.000 0.437 57 Y N -1.145 119.161 120.300 0.009 0.000 2.328 57 Y HA 0.527 5.077 4.550 -0.000 0.000 0.333 57 Y C 0.457 176.372 175.900 0.025 0.000 0.958 57 Y CA -1.257 56.857 58.100 0.023 0.000 1.167 57 Y CB 0.936 39.412 38.460 0.027 0.000 1.151 57 Y HN -0.155 nan 8.280 nan 0.000 0.470 58 T N -0.789 113.843 114.554 0.130 0.000 2.932 58 T HA 0.888 5.238 4.350 -0.000 0.000 0.289 58 T C -0.344 174.301 174.700 -0.093 0.000 1.039 58 T CA -0.893 61.201 62.100 -0.009 0.000 1.024 58 T CB 1.838 70.671 68.868 -0.058 0.000 1.090 58 T HN 0.651 nan 8.240 nan 0.000 0.496 59 S N 0.319 115.844 115.700 -0.293 0.000 2.537 59 S HA 0.713 5.183 4.470 -0.000 0.000 0.271 59 S C -1.924 172.456 174.600 -0.367 0.000 1.148 59 S CA -1.020 57.086 58.200 -0.158 0.000 0.868 59 S CB 0.823 64.124 63.200 0.170 0.000 1.115 59 S HN 0.828 nan 8.310 nan 0.000 0.461 60 Y N 0.272 120.679 120.300 0.177 0.000 2.581 60 Y HA 0.730 5.280 4.550 -0.000 0.000 0.345 60 Y C -2.496 173.410 175.900 0.011 0.000 1.036 60 Y CA -2.012 56.014 58.100 -0.123 0.000 1.042 60 Y CB 1.431 39.846 38.460 -0.074 0.000 1.289 60 Y HN 0.536 nan 8.280 nan 0.000 0.471 61 P HA 0.135 nan 4.420 nan 0.000 0.279 61 P C -0.311 177.040 177.300 0.086 0.000 1.282 61 P CA -0.138 63.064 63.100 0.170 0.000 0.788 61 P CB 1.209 32.992 31.700 0.140 0.000 1.139 62 D N -0.926 119.515 120.400 0.070 0.000 2.317 62 D HA -0.089 4.551 4.640 -0.000 0.000 0.211 62 D C 1.791 178.069 176.300 -0.036 0.000 0.966 62 D CA 1.117 55.130 54.000 0.023 0.000 0.876 62 D CB -0.303 40.516 40.800 0.032 0.000 0.927 62 D HN 0.383 nan 8.370 nan 0.000 0.519 63 S N 0.054 115.724 115.700 -0.051 0.000 2.453 63 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 63 S C 1.970 176.435 174.600 -0.226 0.000 1.005 63 S CA 0.985 59.123 58.200 -0.103 0.000 0.949 63 S CB -0.193 62.965 63.200 -0.071 0.000 0.774 63 S HN 0.247 nan 8.310 nan 0.000 0.510 64 V N -2.544 117.197 119.914 -0.288 0.000 3.612 64 V HA 0.423 4.543 4.120 -0.000 0.000 0.268 64 V C 0.491 176.325 176.094 -0.434 0.000 1.365 64 V CA -0.483 61.482 62.300 -0.558 0.000 1.044 64 V CB -0.673 30.654 31.823 -0.826 0.000 0.820 64 V HN 0.246 nan 8.190 nan 0.000 0.444 65 K N 1.288 121.538 120.400 -0.251 0.000 2.524 65 K HA 0.335 4.655 4.320 -0.000 0.000 0.279 65 K C 1.382 177.850 176.600 -0.221 0.000 0.993 65 K CA 1.472 57.617 56.287 -0.237 0.000 1.030 65 K CB 0.150 32.626 32.500 -0.040 0.000 0.891 65 K HN 0.807 nan 8.250 nan 0.000 0.488 66 G N 3.777 112.431 108.800 -0.244 0.000 2.299 66 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.237 66 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.237 66 G C 0.975 175.797 174.900 -0.130 0.000 1.027 66 G CA 0.421 45.432 45.100 -0.147 0.000 0.619 66 G HN 0.704 nan 8.290 nan 0.000 0.513 67 R N -1.011 119.393 120.500 -0.161 0.000 2.175 67 R HA 0.362 4.702 4.340 -0.000 0.000 0.202 67 R C 0.212 176.633 176.300 0.201 0.000 1.018 67 R CA 0.518 56.596 56.100 -0.038 0.000 1.029 67 R CB 0.240 30.463 30.300 -0.128 0.000 0.959 67 R HN 0.290 nan 8.270 nan 0.000 0.480 68 F N 0.742 120.517 119.950 -0.292 0.000 2.480 68 F HA 0.376 4.903 4.527 -0.000 0.000 0.329 68 F C 0.000 175.586 175.800 -0.358 0.000 1.091 68 F CA -1.292 56.540 58.000 -0.279 0.000 0.972 68 F CB 2.089 40.958 39.000 -0.219 0.000 1.150 68 F HN -0.304 nan 8.300 nan 0.000 0.467 69 T N 4.479 119.042 114.554 0.016 0.000 2.930 69 T HA 0.407 4.757 4.350 -0.000 0.000 0.313 69 T C -0.196 174.629 174.700 0.208 0.000 1.019 69 T CA -0.333 61.832 62.100 0.109 0.000 1.004 69 T CB 1.001 69.903 68.868 0.055 0.000 0.987 69 T HN 0.460 nan 8.240 nan 0.000 0.456 70 I N 2.971 123.795 120.570 0.424 0.000 2.575 70 I HA 0.530 4.700 4.170 -0.000 0.000 0.285 70 I C 0.156 176.456 176.117 0.306 0.000 1.085 70 I CA 0.526 62.048 61.300 0.371 0.000 1.403 70 I CB 0.695 38.940 38.000 0.408 0.000 1.409 70 I HN 0.598 nan 8.210 nan 0.000 0.557 71 S N 6.540 122.435 115.700 0.325 0.000 2.550 71 S HA 0.753 5.223 4.470 -0.000 0.000 0.270 71 S C -1.101 173.700 174.600 0.334 0.000 1.145 71 S CA -0.857 57.523 58.200 0.300 0.000 0.852 71 S CB 1.374 64.753 63.200 0.299 0.000 1.119 71 S HN 0.806 nan 8.310 nan 0.000 0.465 72 R N 1.260 121.920 120.500 0.266 0.000 2.799 72 R HA 0.771 5.111 4.340 -0.000 0.000 0.270 72 R C -2.144 174.298 176.300 0.237 0.000 1.010 72 R CA -0.878 55.356 56.100 0.224 0.000 0.916 72 R CB 1.268 31.666 30.300 0.163 0.000 1.228 72 R HN 0.433 nan 8.270 nan 0.000 0.469 73 D N 0.424 120.964 120.400 0.232 0.000 2.402 73 D HA 0.269 4.909 4.640 -0.000 0.000 0.252 73 D C -0.486 175.946 176.300 0.220 0.000 1.294 73 D CA -0.574 53.553 54.000 0.212 0.000 0.948 73 D CB 1.258 42.211 40.800 0.254 0.000 1.202 73 D HN 0.575 nan 8.370 nan 0.000 0.561 74 N N 2.129 120.945 118.700 0.195 0.000 2.188 74 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 74 N C 1.664 177.264 175.510 0.151 0.000 1.018 74 N CA 1.191 54.379 53.050 0.229 0.000 0.858 74 N CB -0.030 38.514 38.487 0.094 0.000 0.989 74 N HN 0.547 nan 8.380 nan 0.000 0.426 75 A N 0.794 123.668 122.820 0.089 0.000 1.908 75 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 75 A C 2.110 179.709 177.584 0.025 0.000 1.181 75 A CA 1.435 53.502 52.037 0.050 0.000 0.627 75 A CB -0.314 18.711 19.000 0.042 0.000 0.818 75 A HN 0.216 nan 8.150 nan 0.000 0.445 76 K N -1.721 118.695 120.400 0.025 0.000 2.393 76 K HA 0.040 4.360 4.320 -0.000 0.000 0.193 76 K C -0.210 176.316 176.600 -0.124 0.000 1.026 76 K CA 0.471 56.746 56.287 -0.018 0.000 1.064 76 K CB 0.095 32.613 32.500 0.031 0.000 0.833 76 K HN 0.492 nan 8.250 nan 0.000 0.521 77 N N 0.716 119.314 118.700 -0.170 0.000 2.782 77 N HA -0.177 4.563 4.740 -0.000 0.000 0.251 77 N C -1.341 173.596 175.510 -0.955 0.000 1.101 77 N CA 0.663 53.365 53.050 -0.580 0.000 0.764 77 N CB -1.040 37.147 38.487 -0.500 0.000 1.122 77 N HN 0.212 nan 8.380 nan 0.000 0.561 78 N N 0.354 118.744 118.700 -0.518 0.000 2.456 78 N HA 0.624 5.364 4.740 -0.000 0.000 0.296 78 N C -0.807 174.451 175.510 -0.419 0.000 1.102 78 N CA -0.458 52.265 53.050 -0.546 0.000 0.924 78 N CB 1.573 39.743 38.487 -0.528 0.000 1.186 78 N HN 0.202 nan 8.380 nan 0.000 0.492 79 L N 2.271 123.259 121.223 -0.393 0.000 2.362 79 L HA 0.549 4.889 4.340 -0.000 0.000 0.275 79 L C -1.646 175.160 176.870 -0.107 0.000 0.998 79 L CA -0.493 54.284 54.840 -0.105 0.000 0.820 79 L CB 0.854 42.968 42.059 0.091 0.000 1.270 79 L HN 0.402 nan 8.230 nan 0.000 0.415 80 Y N 4.499 125.051 120.300 0.419 0.000 2.562 80 Y HA 0.730 5.280 4.550 -0.000 0.000 0.343 80 Y C -0.865 175.187 175.900 0.254 0.000 1.025 80 Y CA -1.052 57.243 58.100 0.326 0.000 1.082 80 Y CB 1.869 40.410 38.460 0.135 0.000 1.264 80 Y HN 0.496 nan 8.280 nan 0.000 0.478 81 L N 2.380 123.581 121.223 -0.035 0.000 2.427 81 L HA 0.446 4.786 4.340 -0.000 0.000 0.264 81 L C -0.946 175.679 176.870 -0.409 0.000 0.989 81 L CA -0.732 53.842 54.840 -0.443 0.000 0.865 81 L CB 1.373 42.628 42.059 -1.340 0.000 1.209 81 L HN 0.669 nan 8.230 nan 0.000 0.430 82 Q N 4.633 124.294 119.800 -0.232 0.000 2.324 82 Q HA 0.422 4.762 4.340 -0.000 0.000 0.257 82 Q C -1.078 174.713 176.000 -0.349 0.000 1.080 82 Q CA 0.730 56.392 55.803 -0.234 0.000 0.907 82 Q CB 0.455 29.125 28.738 -0.113 0.000 1.274 82 Q HN 0.655 nan 8.270 nan 0.000 0.434 83 M N 2.622 121.936 119.600 -0.477 0.000 2.300 83 M HA 0.500 4.980 4.480 -0.000 0.000 0.348 83 M C -0.548 175.632 176.300 -0.199 0.000 1.151 83 M CA -0.524 54.431 55.300 -0.575 0.000 1.046 83 M CB 1.958 33.994 32.600 -0.939 0.000 1.647 83 M HN 0.740 nan 8.290 nan 0.000 0.451 84 S N 0.039 115.745 115.700 0.010 0.000 2.618 84 S HA 0.629 5.099 4.470 -0.000 0.000 0.277 84 S C -0.145 174.499 174.600 0.073 0.000 1.138 84 S CA -0.617 57.595 58.200 0.020 0.000 0.844 84 S CB 1.628 64.825 63.200 -0.005 0.000 1.127 84 S HN 1.018 nan 8.310 nan 0.000 0.474 85 S N -0.162 115.555 115.700 0.028 0.000 3.336 85 S HA -0.189 4.281 4.470 -0.000 0.000 0.362 85 S C -0.082 174.548 174.600 0.051 0.000 0.941 85 S CA 0.259 58.474 58.200 0.025 0.000 1.297 85 S CB -2.339 60.866 63.200 0.009 0.000 0.915 85 S HN 0.816 nan 8.310 nan 0.000 0.527 86 L N 1.681 122.941 121.223 0.061 0.000 2.417 86 L HA 0.570 4.910 4.340 -0.000 0.000 0.268 86 L C 1.241 178.148 176.870 0.062 0.000 1.158 86 L CA -0.256 54.638 54.840 0.090 0.000 0.819 86 L CB 0.423 42.524 42.059 0.070 0.000 1.112 86 L HN 0.424 nan 8.230 nan 0.000 0.458 87 R N 0.107 120.649 120.500 0.071 0.000 2.912 87 R HA 0.287 4.627 4.340 -0.000 0.000 0.262 87 R C 0.922 177.265 176.300 0.072 0.000 1.057 87 R CA -0.369 55.762 56.100 0.052 0.000 0.981 87 R CB 1.562 31.880 30.300 0.030 0.000 1.201 87 R HN 0.706 nan 8.270 nan 0.000 0.484 88 S N -0.319 115.418 115.700 0.062 0.000 2.465 88 S HA -0.203 4.267 4.470 -0.000 0.000 0.241 88 S C 1.254 175.905 174.600 0.086 0.000 1.000 88 S CA 1.580 59.827 58.200 0.078 0.000 0.964 88 S CB -0.273 62.963 63.200 0.060 0.000 0.763 88 S HN 0.741 nan 8.310 nan 0.000 0.512 89 E N 1.296 121.539 120.200 0.071 0.000 2.418 89 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 89 E C 0.525 177.187 176.600 0.103 0.000 1.026 89 E CA 1.016 57.457 56.400 0.069 0.000 0.862 89 E CB -0.278 29.445 29.700 0.038 0.000 0.799 89 E HN 0.502 nan 8.360 nan 0.000 0.518 90 D N 1.252 121.740 120.400 0.147 0.000 2.339 90 D HA 0.014 4.654 4.640 -0.000 0.000 0.217 90 D C -0.124 176.364 176.300 0.313 0.000 1.050 90 D CA 0.311 54.467 54.000 0.261 0.000 0.856 90 D CB 0.393 41.383 40.800 0.318 0.000 0.922 90 D HN 0.038 nan 8.370 nan 0.000 0.518 91 T N 1.621 116.301 114.554 0.210 0.000 2.784 91 T HA 0.438 4.788 4.350 -0.000 0.000 0.291 91 T C 0.194 175.000 174.700 0.176 0.000 0.942 91 T CA 0.017 62.238 62.100 0.202 0.000 1.161 91 T CB 0.883 69.848 68.868 0.163 0.000 0.885 91 T HN 0.137 nan 8.240 nan 0.000 0.534 92 A N 3.345 126.288 122.820 0.205 0.000 2.544 92 A HA 0.605 4.925 4.320 -0.000 0.000 0.291 92 A C -1.687 175.952 177.584 0.092 0.000 1.055 92 A CA -0.941 51.133 52.037 0.063 0.000 0.651 92 A CB 0.725 19.631 19.000 -0.158 0.000 1.296 92 A HN 0.691 nan 8.150 nan 0.000 0.431 93 L N 1.013 122.221 121.223 -0.026 0.000 2.278 93 L HA 0.646 4.986 4.340 -0.000 0.000 0.287 93 L C -1.488 175.268 176.870 -0.189 0.000 1.072 93 L CA 0.044 54.832 54.840 -0.088 0.000 0.819 93 L CB -0.060 41.885 42.059 -0.190 0.000 1.176 93 L HN 0.505 nan 8.230 nan 0.000 0.435 94 Y N 5.632 125.849 120.300 -0.138 0.000 2.367 94 Y HA 0.413 4.963 4.550 -0.000 0.000 0.342 94 Y C -0.286 175.656 175.900 0.070 0.000 0.979 94 Y CA 0.011 58.127 58.100 0.027 0.000 1.161 94 Y CB 0.547 39.032 38.460 0.042 0.000 1.155 94 Y HN 0.440 nan 8.280 nan 0.000 0.503 95 F N 2.055 122.230 119.950 0.375 0.000 2.399 95 F HA 0.479 5.006 4.527 -0.000 0.000 0.328 95 F C 0.169 176.024 175.800 0.092 0.000 1.084 95 F CA -1.017 57.143 58.000 0.267 0.000 1.053 95 F CB 1.071 40.252 39.000 0.301 0.000 1.209 95 F HN 0.385 nan 8.300 nan 0.000 0.502 96 c N 3.121 121.754 118.600 0.054 0.000 2.340 96 c HA 0.937 5.507 4.570 -0.000 0.000 0.323 96 c C -0.631 173.226 174.090 -0.388 0.000 1.260 96 c CA -0.282 55.753 56.329 -0.491 0.000 1.464 96 c CB -0.846 41.261 42.510 -0.671 0.000 2.156 96 c HN 0.940 nan 8.230 nan 0.000 0.476 97 A N 6.434 128.932 122.820 -0.537 0.000 2.515 97 A HA 0.883 5.203 4.320 -0.000 0.000 0.298 97 A C -0.732 176.710 177.584 -0.237 0.000 1.059 97 A CA -0.699 50.994 52.037 -0.573 0.000 0.698 97 A CB 1.195 19.400 19.000 -1.324 0.000 1.289 97 A HN 1.052 nan 8.150 nan 0.000 0.404 98 R N 1.752 122.200 120.500 -0.086 0.000 2.312 98 R HA 0.525 4.865 4.340 -0.000 0.000 0.311 98 R C -0.159 176.320 176.300 0.299 0.000 1.004 98 R CA -0.064 56.071 56.100 0.058 0.000 0.902 98 R CB 0.563 30.822 30.300 -0.067 0.000 1.073 98 R HN 1.029 nan 8.270 nan 0.000 0.457 99 H N 1.576 120.869 119.070 0.373 0.000 2.323 99 H HA 0.211 4.767 4.556 -0.000 0.000 0.331 99 H C -0.522 174.986 175.328 0.300 0.000 1.214 99 H CA 0.192 56.475 56.048 0.393 0.000 1.824 99 H CB -0.174 29.795 29.762 0.344 0.000 1.526 99 H HN 0.714 nan 8.280 nan 0.000 0.625 100 D N -0.357 120.200 120.400 0.260 0.000 2.350 100 D HA 0.149 4.788 4.640 -0.000 0.000 0.238 100 D C -0.821 175.494 176.300 0.026 0.000 0.989 100 D CA -0.952 53.127 54.000 0.131 0.000 0.921 100 D CB 1.271 42.167 40.800 0.160 0.000 1.297 100 D HN 0.319 nan 8.370 nan 0.000 0.490 101 D N -0.014 120.311 120.400 -0.125 0.000 2.350 101 D HA -0.019 4.621 4.640 -0.000 0.000 0.249 101 D C 0.044 176.268 176.300 -0.127 0.000 1.119 101 D CA -0.292 53.495 54.000 -0.354 0.000 0.886 101 D CB 0.564 41.170 40.800 -0.323 0.000 1.195 101 D HN 0.482 nan 8.370 nan 0.000 0.437 102 Y N 3.773 123.942 120.300 -0.218 0.000 2.651 102 Y HA -0.118 4.432 4.550 -0.000 0.000 0.296 102 Y C -0.518 175.118 175.900 -0.440 0.000 1.150 102 Y CA 0.869 58.801 58.100 -0.281 0.000 1.348 102 Y CB -0.119 38.148 38.460 -0.322 0.000 0.983 102 Y HN 0.305 nan 8.280 nan 0.000 0.555 103 Y N -0.025 120.175 120.300 -0.167 0.000 2.335 103 Y HA 0.502 5.052 4.550 -0.000 0.000 0.338 103 Y C 0.906 176.705 175.900 -0.169 0.000 0.977 103 Y CA -1.296 56.697 58.100 -0.179 0.000 1.114 103 Y CB 0.967 39.372 38.460 -0.092 0.000 1.182 103 Y HN -0.006 nan 8.280 nan 0.000 0.463 104 G N 3.269 112.032 108.800 -0.063 0.000 2.368 104 G HA2 0.131 4.091 3.960 -0.000 0.000 0.233 104 G HA3 0.131 4.091 3.960 -0.000 0.000 0.233 104 G C 0.219 175.082 174.900 -0.062 0.000 1.267 104 G CA -0.376 44.670 45.100 -0.090 0.000 0.873 104 G HN 0.793 nan 8.290 nan 0.000 0.539 105 K N -0.342 120.002 120.400 -0.094 0.000 3.283 105 K HA 0.543 4.863 4.320 -0.000 0.000 0.249 105 K C 1.100 177.594 176.600 -0.177 0.000 1.008 105 K CA 0.189 56.400 56.287 -0.126 0.000 1.687 105 K CB 0.352 32.786 32.500 -0.110 0.000 2.788 105 K HN 0.467 nan 8.250 nan 0.000 0.849 106 S N -0.508 115.063 115.700 -0.215 0.000 2.847 106 S HA 0.315 4.785 4.470 -0.000 0.000 0.254 106 S C -2.392 171.893 174.600 -0.526 0.000 1.039 106 S CA -0.745 57.305 58.200 -0.250 0.000 1.113 106 S CB -0.028 63.110 63.200 -0.104 0.000 1.092 106 S HN 0.375 nan 8.310 nan 0.000 0.620 107 P HA 0.326 nan 4.420 nan 0.000 0.293 107 P C -0.507 176.142 177.300 -1.085 0.000 1.304 107 P CA -0.466 62.210 63.100 -0.707 0.000 0.767 107 P CB -0.307 31.182 31.700 -0.352 0.000 1.247 108 Y N -3.561 116.418 120.300 -0.535 0.000 2.783 108 Y HA -0.199 4.351 4.550 -0.000 0.000 0.143 108 Y C -1.306 174.342 175.900 -0.420 0.000 1.735 108 Y CA -0.574 57.296 58.100 -0.384 0.000 1.154 108 Y CB -3.008 35.358 38.460 -0.157 0.000 1.768 108 Y HN 0.017 nan 8.280 nan 0.000 0.305 109 F N 4.712 124.637 119.950 -0.042 0.000 2.384 109 F HA 0.597 5.124 4.527 -0.000 0.000 0.338 109 F C 0.278 176.005 175.800 -0.121 0.000 1.103 109 F CA -0.931 56.937 58.000 -0.220 0.000 1.157 109 F CB 0.382 39.013 39.000 -0.615 0.000 1.167 109 F HN 0.354 nan 8.300 nan 0.000 0.529 110 F N 1.790 121.933 119.950 0.321 0.000 2.197 110 F HA -0.196 4.331 4.527 -0.000 0.000 0.364 110 F C 0.634 176.608 175.800 0.289 0.000 1.124 110 F CA -0.229 57.875 58.000 0.173 0.000 1.235 110 F CB -1.686 37.370 39.000 0.092 0.000 1.829 110 F HN 0.587 nan 8.300 nan 0.000 0.763 111 D N -0.620 120.006 120.400 0.378 0.000 2.422 111 D HA 0.293 4.933 4.640 -0.000 0.000 0.218 111 D C 0.368 176.810 176.300 0.238 0.000 1.047 111 D CA 0.557 54.721 54.000 0.274 0.000 0.885 111 D CB 0.366 41.281 40.800 0.191 0.000 1.035 111 D HN 0.203 nan 8.370 nan 0.000 0.502 112 V N 0.777 120.795 119.914 0.174 0.000 2.487 112 V HA 0.472 4.592 4.120 -0.000 0.000 0.298 112 V C -1.253 174.927 176.094 0.144 0.000 1.028 112 V CA -0.897 61.482 62.300 0.131 0.000 0.860 112 V CB 1.652 33.426 31.823 -0.082 0.000 0.991 112 V HN 0.028 nan 8.190 nan 0.000 0.427 113 W N 1.819 123.085 121.300 -0.056 0.000 2.706 113 W HA 0.782 5.442 4.660 -0.000 0.000 0.346 113 W C 0.734 177.261 176.519 0.014 0.000 1.071 113 W CA -0.435 56.875 57.345 -0.058 0.000 1.206 113 W CB 1.646 31.006 29.460 -0.168 0.000 1.413 113 W HN 0.793 nan 8.180 nan 0.000 0.542 114 G N 0.212 109.199 108.800 0.313 0.000 2.516 114 G HA2 0.453 4.413 3.960 -0.000 0.000 0.276 114 G HA3 0.453 4.413 3.960 -0.000 0.000 0.276 114 G C 0.445 175.598 174.900 0.421 0.000 1.390 114 G CA 0.031 45.298 45.100 0.279 0.000 1.050 114 G HN 0.654 nan 8.290 nan 0.000 0.519 115 A N -2.057 120.947 122.820 0.306 0.000 2.095 115 A HA 0.580 4.900 4.320 -0.000 0.000 0.212 115 A C 1.322 179.034 177.584 0.214 0.000 1.162 115 A CA 1.357 53.568 52.037 0.289 0.000 0.753 115 A CB -0.524 18.566 19.000 0.151 0.000 0.840 115 A HN 2.507 nan 8.150 nan 0.000 0.468 116 G N -1.576 107.275 108.800 0.085 0.000 2.907 116 G HA2 0.180 4.140 3.960 -0.000 0.000 0.686 116 G HA3 0.180 4.140 3.960 -0.000 0.000 0.686 116 G C -0.345 174.507 174.900 -0.081 0.000 1.115 116 G CA -0.133 44.829 45.100 -0.230 0.000 0.760 116 G HN 0.848 nan 8.290 nan 0.000 0.620 117 T N 0.915 115.466 114.554 -0.004 0.000 2.859 117 T HA 0.746 5.096 4.350 -0.000 0.000 0.281 117 T C 0.568 175.281 174.700 0.022 0.000 1.005 117 T CA 0.322 62.433 62.100 0.019 0.000 1.025 117 T CB 1.041 69.940 68.868 0.051 0.000 0.977 117 T HN 0.862 nan 8.240 nan 0.000 0.458 118 T N 4.009 118.564 114.554 0.003 0.000 2.744 118 T HA 0.500 4.850 4.350 -0.000 0.000 0.291 118 T C -0.336 174.376 174.700 0.021 0.000 0.957 118 T CA -0.450 61.665 62.100 0.025 0.000 1.002 118 T CB 0.825 69.689 68.868 -0.008 0.000 0.919 118 T HN 0.448 nan 8.240 nan 0.000 0.468 119 V N 3.774 123.737 119.914 0.083 0.000 2.435 119 V HA 0.683 4.803 4.120 -0.000 0.000 0.290 119 V C 0.480 176.626 176.094 0.087 0.000 1.030 119 V CA -0.726 61.586 62.300 0.019 0.000 0.881 119 V CB 1.711 33.466 31.823 -0.114 0.000 0.983 119 V HN 0.999 nan 8.190 nan 0.000 0.445 120 T N 3.025 117.612 114.554 0.056 0.000 2.881 120 T HA 0.732 5.082 4.350 -0.000 0.000 0.291 120 T C -0.550 174.218 174.700 0.114 0.000 0.990 120 T CA -0.269 61.892 62.100 0.102 0.000 0.976 120 T CB 1.291 70.209 68.868 0.084 0.000 0.970 120 T HN 1.006 nan 8.240 nan 0.000 0.438 121 A N 3.741 126.640 122.820 0.131 0.000 2.273 121 A HA 0.765 5.085 4.320 -0.000 0.000 0.320 121 A C 0.124 177.786 177.584 0.131 0.000 1.358 121 A CA -0.638 51.466 52.037 0.112 0.000 0.910 121 A CB 0.552 19.608 19.000 0.093 0.000 1.159 121 A HN 0.997 nan 8.150 nan 0.000 0.526 122 S N 0.697 116.480 115.700 0.137 0.000 2.547 122 S HA 0.481 4.951 4.470 -0.000 0.000 0.270 122 S C 0.773 175.401 174.600 0.047 0.000 1.150 122 S CA 0.195 58.461 58.200 0.110 0.000 0.850 122 S CB 1.298 64.631 63.200 0.223 0.000 1.118 122 S HN 1.316 nan 8.310 nan 0.000 0.461 123 S N 1.858 117.542 115.700 -0.027 0.000 2.548 123 S HA 0.390 4.860 4.470 -0.000 0.000 0.215 123 S C 0.800 175.335 174.600 -0.108 0.000 0.976 123 S CA 0.249 58.422 58.200 -0.046 0.000 0.908 123 S CB -0.123 63.050 63.200 -0.045 0.000 0.781 123 S HN 1.099 nan 8.310 nan 0.000 0.519 124 A N 2.696 125.371 122.820 -0.242 0.000 2.492 124 A HA 0.315 4.635 4.320 -0.000 0.000 0.254 124 A C 0.460 177.881 177.584 -0.272 0.000 1.091 124 A CA -0.278 51.504 52.037 -0.424 0.000 0.768 124 A CB 0.114 18.536 19.000 -0.963 0.000 1.028 124 A HN 0.389 nan 8.150 nan 0.000 0.498 125 K N 1.725 122.048 120.400 -0.127 0.000 2.258 125 K HA 0.188 4.508 4.320 -0.000 0.000 0.264 125 K C 0.117 176.800 176.600 0.138 0.000 1.007 125 K CA 0.015 56.313 56.287 0.019 0.000 0.941 125 K CB 0.477 32.985 32.500 0.014 0.000 0.966 125 K HN 0.704 nan 8.250 nan 0.000 0.480 126 T N 2.318 116.997 114.554 0.209 0.000 2.853 126 T HA 0.082 4.432 4.350 -0.000 0.000 0.298 126 T C -0.100 174.746 174.700 0.245 0.000 0.978 126 T CA 0.262 62.537 62.100 0.291 0.000 1.152 126 T CB 0.297 69.282 68.868 0.196 0.000 0.914 126 T HN 0.407 nan 8.240 nan 0.000 0.539 127 T N 6.381 121.132 114.554 0.329 0.000 2.928 127 T HA 0.450 4.800 4.350 -0.000 0.000 0.296 127 T C -2.612 172.238 174.700 0.251 0.000 1.000 127 T CA -1.225 61.017 62.100 0.236 0.000 0.989 127 T CB 2.016 70.993 68.868 0.181 0.000 1.005 127 T HN 0.309 nan 8.240 nan 0.000 0.442 128 P HA 0.365 nan 4.420 nan 0.000 0.274 128 P C -2.777 174.526 177.300 0.005 0.000 1.237 128 P CA -1.727 61.448 63.100 0.124 0.000 0.793 128 P CB -0.135 31.631 31.700 0.110 0.000 0.977 129 P HA 0.182 nan 4.420 nan 0.000 0.281 129 P C -0.538 176.695 177.300 -0.113 0.000 1.249 129 P CA -0.308 62.745 63.100 -0.079 0.000 0.810 129 P CB 0.670 32.222 31.700 -0.247 0.000 1.008 130 S N 0.477 116.093 115.700 -0.140 0.000 2.499 130 S HA 0.360 4.830 4.470 -0.000 0.000 0.279 130 S C -0.040 174.228 174.600 -0.555 0.000 1.219 130 S CA -0.512 57.474 58.200 -0.356 0.000 1.062 130 S CB 0.396 63.375 63.200 -0.369 0.000 0.978 130 S HN 0.187 nan 8.310 nan 0.000 0.489 131 V N 4.859 124.421 119.914 -0.587 0.000 2.384 131 V HA 0.443 4.563 4.120 -0.000 0.000 0.287 131 V C -1.356 174.456 176.094 -0.470 0.000 1.020 131 V CA -0.680 61.358 62.300 -0.436 0.000 0.850 131 V CB 0.567 32.244 31.823 -0.244 0.000 0.987 131 V HN 0.764 nan 8.190 nan 0.000 0.436 132 Y N 5.769 126.074 120.300 0.009 0.000 2.376 132 Y HA 0.564 5.114 4.550 -0.000 0.000 0.340 132 Y C -2.237 173.684 175.900 0.034 0.000 0.965 132 Y CA -3.332 54.782 58.100 0.024 0.000 1.078 132 Y CB 1.952 40.432 38.460 0.034 0.000 1.193 132 Y HN 0.421 nan 8.280 nan 0.000 0.452 133 P HA 0.143 nan 4.420 nan 0.000 0.276 133 P C -0.979 176.417 177.300 0.160 0.000 1.230 133 P CA -0.188 63.009 63.100 0.162 0.000 0.776 133 P CB 1.309 33.100 31.700 0.153 0.000 0.888 134 L N 3.223 124.539 121.223 0.155 0.000 2.295 134 L HA 0.595 4.935 4.340 -0.000 0.000 0.281 134 L C 0.339 177.249 176.870 0.066 0.000 1.018 134 L CA -0.598 54.309 54.840 0.112 0.000 0.841 134 L CB 0.478 42.606 42.059 0.116 0.000 1.218 134 L HN 0.449 nan 8.230 nan 0.000 0.424 135 A N 5.016 127.879 122.820 0.072 0.000 2.380 135 A HA 0.987 5.307 4.320 -0.000 0.000 0.315 135 A C -2.561 175.064 177.584 0.067 0.000 1.101 135 A CA -1.376 50.699 52.037 0.065 0.000 0.771 135 A CB 0.850 19.975 19.000 0.209 0.000 1.287 135 A HN 0.493 nan 8.150 nan 0.000 0.436 136 P HA 0.355 nan 4.420 nan 0.000 0.271 136 P C 0.468 177.829 177.300 0.102 0.000 1.218 136 P CA 0.124 63.266 63.100 0.071 0.000 0.780 136 P CB 0.676 32.423 31.700 0.079 0.000 0.901 137 G N 0.927 109.769 108.800 0.069 0.000 2.491 137 G HA2 0.234 4.194 3.960 -0.000 0.000 0.238 137 G HA3 0.234 4.194 3.960 -0.000 0.000 0.238 137 G C 0.487 175.428 174.900 0.068 0.000 1.277 137 G CA -0.398 44.740 45.100 0.062 0.000 0.851 137 G HN 0.544 nan 8.290 nan 0.000 0.573 138 S N 0.307 116.042 115.700 0.059 0.000 3.870 138 S HA 0.444 4.914 4.470 -0.000 0.000 0.198 138 S C 1.005 175.628 174.600 0.039 0.000 1.336 138 S CA 0.256 58.488 58.200 0.052 0.000 1.049 138 S CB 0.101 63.326 63.200 0.042 0.000 1.412 138 S HN 1.602 nan 8.310 nan 0.000 0.448 139 A N -0.038 122.807 122.820 0.041 0.000 2.584 139 A HA 0.644 4.964 4.320 -0.000 0.000 0.164 139 A C 0.699 178.303 177.584 0.033 0.000 1.688 139 A CA 0.115 52.170 52.037 0.031 0.000 1.136 139 A CB -0.709 18.305 19.000 0.024 0.000 1.290 139 A HN 1.153 nan 8.150 nan 0.000 0.420 140 A N 1.003 123.847 122.820 0.041 0.000 2.462 140 A HA 0.466 4.786 4.320 -0.000 0.000 0.243 140 A C 0.319 177.926 177.584 0.038 0.000 1.076 140 A CA 0.124 52.184 52.037 0.038 0.000 0.773 140 A CB -0.122 18.903 19.000 0.042 0.000 1.010 140 A HN 0.509 nan 8.150 nan 0.000 0.493 141 Q N 1.157 120.975 119.800 0.030 0.000 2.274 141 Q HA 0.228 4.568 4.340 -0.000 0.000 0.280 141 Q C 0.179 176.199 176.000 0.033 0.000 1.047 141 Q CA 0.624 56.444 55.803 0.028 0.000 0.907 141 Q CB 0.272 29.022 28.738 0.020 0.000 1.171 141 Q HN 0.792 nan 8.270 nan 0.000 0.381 142 T N 0.258 114.835 114.554 0.038 0.000 2.794 142 T HA 0.412 4.762 4.350 -0.000 0.000 0.280 142 T C 0.016 174.737 174.700 0.035 0.000 0.987 142 T CA -1.091 61.037 62.100 0.045 0.000 0.993 142 T CB 1.058 69.965 68.868 0.065 0.000 0.939 142 T HN 0.599 nan 8.240 nan 0.000 0.449 143 N N 1.518 120.237 118.700 0.031 0.000 2.823 143 N HA 0.218 4.958 4.740 -0.000 0.000 0.324 143 N C 1.437 176.962 175.510 0.026 0.000 1.336 143 N CA -0.355 52.709 53.050 0.023 0.000 0.861 143 N CB 0.204 38.700 38.487 0.016 0.000 1.157 143 N HN 0.629 nan 8.380 nan 0.000 0.585 144 S N -1.273 114.438 115.700 0.018 0.000 2.428 144 S HA 0.051 4.521 4.470 -0.000 0.000 0.230 144 S C 0.806 175.416 174.600 0.015 0.000 1.014 144 S CA 0.459 58.670 58.200 0.017 0.000 0.957 144 S CB -0.206 63.001 63.200 0.011 0.000 0.784 144 S HN 0.449 nan 8.310 nan 0.000 0.499 145 M N 1.632 121.237 119.600 0.008 0.000 2.404 145 M HA 0.585 5.065 4.480 -0.000 0.000 0.338 145 M C -1.054 175.241 176.300 -0.007 0.000 1.150 145 M CA -0.631 54.665 55.300 -0.006 0.000 1.016 145 M CB 1.704 34.294 32.600 -0.017 0.000 1.672 145 M HN 0.048 nan 8.290 nan 0.000 0.448 146 V N 2.464 122.361 119.914 -0.029 0.000 2.525 146 V HA 0.494 4.614 4.120 -0.000 0.000 0.299 146 V C -0.712 175.286 176.094 -0.159 0.000 1.034 146 V CA -0.176 62.088 62.300 -0.060 0.000 0.863 146 V CB 2.246 34.072 31.823 0.006 0.000 0.999 146 V HN 0.954 nan 8.190 nan 0.000 0.423 147 T N 8.326 122.785 114.554 -0.159 0.000 2.767 147 T HA 0.646 4.996 4.350 -0.000 0.000 0.284 147 T C -0.275 174.270 174.700 -0.258 0.000 0.973 147 T CA -0.100 61.884 62.100 -0.194 0.000 0.996 147 T CB 0.828 69.635 68.868 -0.102 0.000 0.927 147 T HN 0.479 nan 8.240 nan 0.000 0.456 148 L N 1.778 122.789 121.223 -0.354 0.000 2.271 148 L HA 0.965 5.305 4.340 -0.000 0.000 0.265 148 L C 0.707 177.476 176.870 -0.168 0.000 1.013 148 L CA -0.974 53.669 54.840 -0.328 0.000 0.820 148 L CB 1.928 43.686 42.059 -0.501 0.000 1.352 148 L HN 0.783 nan 8.230 nan 0.000 0.443 149 G N -1.067 107.781 108.800 0.080 0.000 2.649 149 G HA2 0.555 4.515 3.960 -0.000 0.000 0.290 149 G HA3 0.555 4.515 3.960 -0.000 0.000 0.290 149 G C -2.305 172.883 174.900 0.479 0.000 1.426 149 G CA -0.320 44.976 45.100 0.328 0.000 0.794 149 G HN 0.583 nan 8.290 nan 0.000 0.483 150 c N -0.120 118.737 118.600 0.428 0.000 2.535 150 c HA 0.728 5.298 4.570 -0.000 0.000 0.319 150 c C -0.728 173.462 174.090 0.167 0.000 1.171 150 c CA -0.614 55.825 56.329 0.183 0.000 1.394 150 c CB 0.608 43.064 42.510 -0.090 0.000 1.990 150 c HN 0.802 nan 8.230 nan 0.000 0.466 151 L N 5.857 127.168 121.223 0.147 0.000 2.305 151 L HA 0.790 5.130 4.340 -0.000 0.000 0.284 151 L C -0.853 176.075 176.870 0.095 0.000 1.013 151 L CA 0.098 55.035 54.840 0.161 0.000 0.819 151 L CB 1.437 43.627 42.059 0.218 0.000 1.227 151 L HN 0.465 nan 8.230 nan 0.000 0.417 152 V N 5.670 125.640 119.914 0.094 0.000 2.326 152 V HA 0.505 4.625 4.120 -0.000 0.000 0.281 152 V C -0.196 176.010 176.094 0.188 0.000 1.015 152 V CA -0.639 61.686 62.300 0.041 0.000 0.823 152 V CB 1.108 32.913 31.823 -0.030 0.000 1.009 152 V HN 0.760 nan 8.190 nan 0.000 0.436 153 K N 2.978 123.460 120.400 0.137 0.000 2.371 153 K HA 0.635 4.955 4.320 -0.000 0.000 0.251 153 K C 0.627 177.322 176.600 0.158 0.000 0.934 153 K CA 0.051 56.444 56.287 0.176 0.000 0.798 153 K CB 1.868 34.488 32.500 0.200 0.000 1.204 153 K HN 0.923 nan 8.250 nan 0.000 0.427 154 G N 3.291 112.154 108.800 0.104 0.000 2.272 154 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.280 154 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.280 154 G C -0.687 174.272 174.900 0.097 0.000 1.067 154 G CA 0.993 46.127 45.100 0.057 0.000 0.902 154 G HN 0.637 nan 8.290 nan 0.000 0.500 155 Y N -2.170 118.159 120.300 0.049 0.000 2.568 155 Y HA 0.890 5.440 4.550 -0.000 0.000 0.327 155 Y C -0.353 175.701 175.900 0.256 0.000 1.163 155 Y CA -2.902 55.195 58.100 -0.004 0.000 1.219 155 Y CB 1.476 39.740 38.460 -0.326 0.000 1.308 155 Y HN 0.404 nan 8.280 nan 0.000 0.503 156 F N 2.297 122.401 119.950 0.257 0.000 2.690 156 F HA 0.555 5.082 4.527 -0.000 0.000 0.311 156 F C -2.966 173.107 175.800 0.455 0.000 1.111 156 F CA -1.945 56.253 58.000 0.330 0.000 1.003 156 F CB 2.196 41.291 39.000 0.158 0.000 1.283 156 F HN 0.449 nan 8.300 nan 0.000 0.442 157 P HA 0.257 nan 4.420 nan 0.000 0.310 157 P C -0.984 176.270 177.300 -0.076 0.000 1.309 157 P CA -0.257 62.393 63.100 -0.750 0.000 0.769 157 P CB 0.962 32.204 31.700 -0.765 0.000 1.327 158 E N 0.110 120.139 120.200 -0.285 0.000 2.392 158 E HA 0.215 4.565 4.350 -0.000 0.000 0.259 158 E C -1.700 174.848 176.600 -0.087 0.000 1.108 158 E CA -0.796 55.505 56.400 -0.165 0.000 0.916 158 E CB -0.359 29.118 29.700 -0.372 0.000 0.989 158 E HN 0.424 nan 8.360 nan 0.000 0.432 159 P HA 0.413 nan 4.420 nan 0.000 0.317 159 P C -0.964 176.354 177.300 0.030 0.000 1.301 159 P CA -0.649 62.442 63.100 -0.015 0.000 0.799 159 P CB 1.084 32.758 31.700 -0.045 0.000 1.344 160 V N -1.331 118.544 119.914 -0.064 0.000 2.925 160 V HA 0.437 4.557 4.120 -0.000 0.000 0.311 160 V C -0.791 175.234 176.094 -0.115 0.000 1.104 160 V CA -0.371 61.832 62.300 -0.160 0.000 0.954 160 V CB 2.370 33.875 31.823 -0.531 0.000 1.022 160 V HN 0.603 nan 8.190 nan 0.000 0.427 161 T N 4.473 118.963 114.554 -0.107 0.000 2.771 161 T HA 0.631 4.981 4.350 -0.000 0.000 0.281 161 T C -0.693 173.941 174.700 -0.110 0.000 0.982 161 T CA -0.290 61.759 62.100 -0.085 0.000 0.978 161 T CB 1.342 70.171 68.868 -0.066 0.000 0.930 161 T HN 0.440 nan 8.240 nan 0.000 0.447 162 V N 4.231 124.089 119.914 -0.092 0.000 2.448 162 V HA 0.736 4.856 4.120 -0.000 0.000 0.295 162 V C 0.385 176.420 176.094 -0.098 0.000 1.025 162 V CA -0.825 61.395 62.300 -0.135 0.000 0.859 162 V CB 1.602 33.362 31.823 -0.105 0.000 0.988 162 V HN 1.112 nan 8.190 nan 0.000 0.431 163 T N 0.148 114.599 114.554 -0.171 0.000 2.887 163 T HA 0.755 5.105 4.350 -0.000 0.000 0.292 163 T C -1.486 173.088 174.700 -0.209 0.000 1.087 163 T CA -0.757 61.303 62.100 -0.066 0.000 1.009 163 T CB 1.956 70.809 68.868 -0.024 0.000 1.203 163 T HN 0.432 nan 8.240 nan 0.000 0.518 164 W N 0.430 121.715 121.300 -0.025 0.000 2.702 164 W HA 0.566 5.226 4.660 -0.000 0.000 0.331 164 W C -0.154 176.359 176.519 -0.011 0.000 1.049 164 W CA -0.419 56.914 57.345 -0.019 0.000 1.230 164 W CB 0.904 30.346 29.460 -0.030 0.000 1.408 164 W HN 0.824 nan 8.180 nan 0.000 0.492 165 N N 1.814 120.631 118.700 0.196 0.000 2.699 165 N HA -0.252 4.488 4.740 -0.000 0.000 0.256 165 N C 0.375 175.928 175.510 0.071 0.000 0.993 165 N CA 1.617 54.739 53.050 0.121 0.000 0.759 165 N CB -1.474 37.094 38.487 0.134 0.000 0.906 165 N HN 0.536 nan 8.380 nan 0.000 0.541 166 S N -2.971 112.749 115.700 0.034 0.000 3.270 166 S HA -0.195 4.275 4.470 -0.000 0.000 0.293 166 S C 1.365 175.978 174.600 0.022 0.000 1.278 166 S CA 1.883 60.090 58.200 0.013 0.000 1.038 166 S CB -1.403 61.804 63.200 0.011 0.000 1.218 166 S HN 1.692 nan 8.310 nan 0.000 0.659 167 G N -0.393 108.436 108.800 0.048 0.000 2.195 167 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.224 167 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.224 167 G C 0.716 175.646 174.900 0.050 0.000 0.990 167 G CA 0.780 45.910 45.100 0.050 0.000 0.639 167 G HN 1.659 nan 8.290 nan 0.000 0.514 168 S N -0.638 115.094 115.700 0.052 0.000 2.607 168 S HA 0.465 4.935 4.470 -0.000 0.000 0.224 168 S C 0.803 175.430 174.600 0.044 0.000 0.969 168 S CA 0.402 58.626 58.200 0.041 0.000 0.927 168 S CB 0.281 63.503 63.200 0.037 0.000 0.772 168 S HN 0.743 nan 8.310 nan 0.000 0.533 169 L N 2.215 123.478 121.223 0.067 0.000 2.342 169 L HA 0.450 4.790 4.340 -0.000 0.000 0.276 169 L C 0.190 177.082 176.870 0.037 0.000 0.997 169 L CA -0.137 54.731 54.840 0.047 0.000 0.838 169 L CB 1.879 43.982 42.059 0.072 0.000 1.224 169 L HN 0.414 nan 8.230 nan 0.000 0.416 170 S N -0.356 115.338 115.700 -0.010 0.000 2.728 170 S HA 0.183 4.653 4.470 -0.000 0.000 0.257 170 S C 0.533 175.085 174.600 -0.080 0.000 1.060 170 S CA -0.336 57.848 58.200 -0.027 0.000 1.126 170 S CB 0.545 63.739 63.200 -0.010 0.000 1.099 170 S HN 0.419 nan 8.310 nan 0.000 0.617 171 S N 1.841 117.487 115.700 -0.091 0.000 2.548 171 S HA 0.546 5.016 4.470 -0.000 0.000 0.277 171 S C 1.032 175.520 174.600 -0.187 0.000 1.315 171 S CA 0.405 58.535 58.200 -0.116 0.000 1.050 171 S CB 0.590 63.740 63.200 -0.084 0.000 0.918 171 S HN 1.238 nan 8.310 nan 0.000 0.497 172 G N 1.971 110.635 108.800 -0.226 0.000 2.295 172 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.287 172 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.287 172 G C -0.190 174.437 174.900 -0.454 0.000 1.055 172 G CA 0.330 45.239 45.100 -0.318 0.000 0.922 172 G HN 0.818 nan 8.290 nan 0.000 0.503 173 V N 1.996 121.621 119.914 -0.482 0.000 2.384 173 V HA 0.673 4.793 4.120 -0.000 0.000 0.287 173 V C -0.486 175.307 176.094 -0.502 0.000 1.020 173 V CA -1.122 60.916 62.300 -0.437 0.000 0.850 173 V CB 1.306 32.986 31.823 -0.239 0.000 0.987 173 V HN 0.389 nan 8.190 nan 0.000 0.436 174 H N 3.971 122.929 119.070 -0.187 0.000 2.587 174 H HA 0.462 5.018 4.556 -0.000 0.000 0.325 174 H C -0.308 174.756 175.328 -0.439 0.000 1.012 174 H CA -0.400 55.428 56.048 -0.365 0.000 1.213 174 H CB 1.767 31.245 29.762 -0.473 0.000 1.431 174 H HN 0.592 nan 8.280 nan 0.000 0.492 175 T N 4.832 119.235 114.554 -0.251 0.000 2.771 175 T HA 0.356 4.706 4.350 -0.000 0.000 0.281 175 T C 0.121 174.669 174.700 -0.253 0.000 0.982 175 T CA -0.491 61.531 62.100 -0.130 0.000 0.978 175 T CB 0.295 69.176 68.868 0.022 0.000 0.930 175 T HN 0.185 nan 8.240 nan 0.000 0.447 176 F N 3.319 123.336 119.950 0.112 0.000 2.404 176 F HA 0.432 4.959 4.527 -0.000 0.000 0.339 176 F C -1.845 174.004 175.800 0.082 0.000 1.105 176 F CA -2.678 55.374 58.000 0.087 0.000 1.087 176 F CB 0.404 39.453 39.000 0.082 0.000 1.143 176 F HN 0.325 nan 8.300 nan 0.000 0.491 177 P HA 0.074 nan 4.420 nan 0.000 0.265 177 P C -0.664 176.743 177.300 0.179 0.000 1.187 177 P CA -0.112 63.082 63.100 0.156 0.000 0.766 177 P CB 0.423 32.200 31.700 0.128 0.000 0.820 178 A N 2.790 125.700 122.820 0.150 0.000 2.366 178 A HA 0.440 4.760 4.320 -0.000 0.000 0.249 178 A C -0.279 177.436 177.584 0.218 0.000 1.084 178 A CA -0.073 52.076 52.037 0.188 0.000 0.794 178 A CB 0.239 19.320 19.000 0.135 0.000 1.034 178 A HN 0.378 nan 8.150 nan 0.000 0.491 179 V N 2.134 122.192 119.914 0.239 0.000 2.709 179 V HA 0.277 4.397 4.120 -0.000 0.000 0.308 179 V C -0.076 176.101 176.094 0.139 0.000 1.062 179 V CA -0.544 61.869 62.300 0.188 0.000 0.901 179 V CB 1.750 33.635 31.823 0.103 0.000 1.003 179 V HN 0.801 nan 8.190 nan 0.000 0.425 180 L N 3.613 124.855 121.223 0.032 0.000 2.477 180 L HA 0.274 4.614 4.340 -0.000 0.000 0.272 180 L C 0.509 177.310 176.870 -0.115 0.000 1.157 180 L CA 0.442 55.158 54.840 -0.206 0.000 0.889 180 L CB 0.648 42.577 42.059 -0.216 0.000 1.158 180 L HN 0.762 nan 8.230 nan 0.000 0.473 181 Q N 3.729 123.447 119.800 -0.138 0.000 2.815 181 Q HA 0.156 4.496 4.340 -0.000 0.000 0.329 181 Q C -0.260 175.678 176.000 -0.104 0.000 1.037 181 Q CA -0.285 55.468 55.803 -0.083 0.000 1.002 181 Q CB 0.521 29.230 28.738 -0.047 0.000 1.274 181 Q HN 0.762 nan 8.270 nan 0.000 0.452 182 S N 1.627 117.258 115.700 -0.115 0.000 3.488 182 S HA -0.170 4.300 4.470 -0.000 0.000 0.492 182 S C -0.176 174.326 174.600 -0.162 0.000 0.779 182 S CA 0.689 58.819 58.200 -0.117 0.000 1.378 182 S CB -1.568 61.584 63.200 -0.081 0.000 0.924 182 S HN 0.946 nan 8.310 nan 0.000 0.719 183 D N -1.173 119.094 120.400 -0.222 0.000 2.946 183 D HA -0.191 4.449 4.640 -0.000 0.000 0.202 183 D C -0.003 176.085 176.300 -0.353 0.000 1.068 183 D CA 1.987 55.795 54.000 -0.320 0.000 1.011 183 D CB -1.291 39.336 40.800 -0.289 0.000 1.105 183 D HN 0.907 nan 8.370 nan 0.000 0.425 184 L N -0.262 120.805 121.223 -0.259 0.000 2.401 184 L HA 0.479 4.819 4.340 -0.000 0.000 0.266 184 L C -0.409 176.291 176.870 -0.283 0.000 0.991 184 L CA -1.104 53.628 54.840 -0.180 0.000 0.818 184 L CB 1.495 43.498 42.059 -0.094 0.000 1.321 184 L HN -0.213 nan 8.230 nan 0.000 0.413 185 Y N 0.642 120.782 120.300 -0.268 0.000 2.299 185 Y HA 0.466 5.016 4.550 -0.000 0.000 0.326 185 Y C 0.441 176.034 175.900 -0.512 0.000 1.164 185 Y CA -0.162 57.648 58.100 -0.483 0.000 1.234 185 Y CB 1.736 39.694 38.460 -0.838 0.000 1.219 185 Y HN 0.393 nan 8.280 nan 0.000 0.497 186 T N 5.096 119.643 114.554 -0.011 0.000 2.861 186 T HA 0.669 5.019 4.350 -0.000 0.000 0.287 186 T C -1.357 173.468 174.700 0.208 0.000 1.003 186 T CA -0.736 61.431 62.100 0.111 0.000 0.977 186 T CB 1.228 70.147 68.868 0.085 0.000 0.996 186 T HN 0.588 nan 8.240 nan 0.000 0.448 187 L N 1.948 123.339 121.223 0.281 0.000 2.465 187 L HA 0.877 5.217 4.340 -0.000 0.000 0.257 187 L C -1.083 175.922 176.870 0.225 0.000 0.988 187 L CA -0.503 54.496 54.840 0.265 0.000 0.827 187 L CB 2.131 44.378 42.059 0.313 0.000 1.397 187 L HN 0.797 nan 8.230 nan 0.000 0.410 188 S N 1.577 117.429 115.700 0.253 0.000 2.599 188 S HA 0.819 5.289 4.470 -0.000 0.000 0.287 188 S C -0.954 173.895 174.600 0.415 0.000 1.105 188 S CA -0.591 57.769 58.200 0.266 0.000 0.899 188 S CB 1.858 65.168 63.200 0.184 0.000 1.100 188 S HN 0.798 nan 8.310 nan 0.000 0.482 189 S N 0.417 116.356 115.700 0.397 0.000 2.570 189 S HA 0.824 5.294 4.470 -0.000 0.000 0.286 189 S C -1.088 173.824 174.600 0.520 0.000 1.099 189 S CA -0.382 58.103 58.200 0.475 0.000 0.913 189 S CB 1.589 65.069 63.200 0.467 0.000 1.085 189 S HN 1.466 nan 8.310 nan 0.000 0.480 190 S N 2.434 118.351 115.700 0.361 0.000 2.571 190 S HA 0.755 5.225 4.470 -0.000 0.000 0.284 190 S C -1.485 172.953 174.600 -0.270 0.000 1.128 190 S CA -0.546 57.730 58.200 0.127 0.000 0.970 190 S CB 1.486 64.867 63.200 0.301 0.000 1.039 190 S HN 0.852 nan 8.310 nan 0.000 0.485 191 V N 3.445 122.985 119.914 -0.623 0.000 2.789 191 V HA 0.766 4.886 4.120 -0.000 0.000 0.311 191 V C -0.821 174.970 176.094 -0.505 0.000 1.073 191 V CA -0.148 61.681 62.300 -0.785 0.000 0.921 191 V CB 2.416 33.355 31.823 -1.473 0.000 1.009 191 V HN 1.072 nan 8.190 nan 0.000 0.426 192 T N 5.867 120.200 114.554 -0.369 0.000 2.786 192 T HA 0.630 4.980 4.350 -0.000 0.000 0.283 192 T C -0.585 173.989 174.700 -0.211 0.000 0.992 192 T CA -0.299 61.654 62.100 -0.246 0.000 0.954 192 T CB 1.200 69.974 68.868 -0.157 0.000 0.934 192 T HN 0.959 nan 8.240 nan 0.000 0.440 193 V N 1.915 121.721 119.914 -0.180 0.000 3.001 193 V HA 0.799 4.919 4.120 -0.000 0.000 0.314 193 V C -3.015 173.053 176.094 -0.042 0.000 1.099 193 V CA -3.443 58.793 62.300 -0.107 0.000 0.989 193 V CB 1.561 33.328 31.823 -0.093 0.000 1.040 193 V HN 0.443 nan 8.190 nan 0.000 0.434 194 P HA 0.084 nan 4.420 nan 0.000 0.264 194 P C 1.108 178.441 177.300 0.054 0.000 1.183 194 P CA 0.681 63.790 63.100 0.016 0.000 0.763 194 P CB 0.862 32.573 31.700 0.018 0.000 0.807 195 S N 2.846 118.580 115.700 0.056 0.000 2.380 195 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 195 S C 1.890 176.556 174.600 0.110 0.000 1.043 195 S CA 2.335 60.590 58.200 0.092 0.000 1.038 195 S CB -0.853 62.387 63.200 0.066 0.000 0.872 195 S HN 0.609 nan 8.310 nan 0.000 0.456 196 S N 0.822 116.566 115.700 0.073 0.000 2.355 196 S HA -0.114 4.356 4.470 -0.000 0.000 0.222 196 S C 2.018 176.663 174.600 0.074 0.000 1.031 196 S CA 1.591 59.825 58.200 0.058 0.000 0.993 196 S CB -1.827 61.394 63.200 0.035 0.000 0.859 196 S HN 0.806 nan 8.310 nan 0.000 0.453 197 T N -2.981 111.629 114.554 0.092 0.000 3.427 197 T HA 0.085 4.435 4.350 -0.000 0.000 0.256 197 T C -0.324 174.506 174.700 0.216 0.000 1.172 197 T CA -0.143 62.024 62.100 0.112 0.000 1.018 197 T CB -1.025 67.897 68.868 0.090 0.000 0.981 197 T HN 0.651 nan 8.240 nan 0.000 0.555 198 W N 1.376 122.678 121.300 0.004 0.000 3.827 198 W HA 0.425 5.085 4.660 -0.000 0.000 0.307 198 W C -2.742 173.784 176.519 0.011 0.000 1.204 198 W CA -1.784 55.567 57.345 0.011 0.000 1.250 198 W CB 1.560 31.025 29.460 0.009 0.000 1.281 198 W HN -0.196 nan 8.180 nan 0.000 0.494 199 P HA 0.035 nan 4.420 nan 0.000 0.262 199 P C 1.030 178.068 177.300 -0.437 0.000 1.304 199 P CA 0.683 63.095 63.100 -1.147 0.000 0.859 199 P CB 0.355 31.270 31.700 -1.309 0.000 1.310 200 S N -1.335 114.235 115.700 -0.216 0.000 2.442 200 S HA -0.095 4.375 4.470 -0.000 0.000 0.236 200 S C 0.833 175.401 174.600 -0.053 0.000 1.007 200 S CA 0.587 58.722 58.200 -0.107 0.000 0.965 200 S CB -0.423 62.743 63.200 -0.055 0.000 0.773 200 S HN 0.298 nan 8.310 nan 0.000 0.504 201 E N 1.312 121.505 120.200 -0.013 0.000 2.277 201 E HA 0.389 4.739 4.350 -0.000 0.000 0.266 201 E C -0.908 175.757 176.600 0.108 0.000 0.901 201 E CA -0.688 55.742 56.400 0.050 0.000 0.782 201 E CB 1.723 31.472 29.700 0.082 0.000 1.228 201 E HN 0.327 nan 8.360 nan 0.000 0.424 202 T N -0.506 114.119 114.554 0.118 0.000 2.806 202 T HA 0.456 4.806 4.350 -0.000 0.000 0.290 202 T C -0.221 174.625 174.700 0.243 0.000 0.966 202 T CA -0.739 61.463 62.100 0.170 0.000 1.060 202 T CB 0.952 69.884 68.868 0.107 0.000 0.927 202 T HN 0.095 nan 8.240 nan 0.000 0.485 203 V N 3.720 123.846 119.914 0.355 0.000 2.417 203 V HA 0.583 4.703 4.120 -0.000 0.000 0.291 203 V C 0.172 176.447 176.094 0.302 0.000 1.024 203 V CA -0.601 61.897 62.300 0.331 0.000 0.861 203 V CB 1.842 33.843 31.823 0.298 0.000 0.985 203 V HN 1.147 nan 8.190 nan 0.000 0.436 204 T N 3.643 118.345 114.554 0.246 0.000 2.848 204 T HA 0.377 4.727 4.350 -0.000 0.000 0.285 204 T C -0.477 174.199 174.700 -0.039 0.000 0.995 204 T CA -0.367 61.797 62.100 0.106 0.000 0.970 204 T CB 1.328 70.230 68.868 0.056 0.000 0.976 204 T HN 0.956 nan 8.240 nan 0.000 0.441 205 c N 3.955 122.361 118.600 -0.323 0.000 2.341 205 c HA 0.753 5.322 4.570 -0.000 0.000 0.338 205 c C -0.324 173.500 174.090 -0.442 0.000 1.257 205 c CA -0.860 54.997 56.329 -0.785 0.000 1.883 205 c CB -0.891 40.748 42.510 -1.452 0.000 2.334 205 c HN 0.949 nan 8.230 nan 0.000 0.524 206 N N 2.813 121.267 118.700 -0.410 0.000 2.372 206 N HA 0.630 5.370 4.740 -0.000 0.000 0.285 206 N C -1.382 173.983 175.510 -0.242 0.000 1.008 206 N CA -0.610 52.294 53.050 -0.243 0.000 0.880 206 N CB 2.021 40.413 38.487 -0.158 0.000 1.239 206 N HN 0.589 nan 8.380 nan 0.000 0.484 207 V N 1.131 120.926 119.914 -0.198 0.000 2.444 207 V HA 0.783 4.903 4.120 -0.000 0.000 0.294 207 V C -0.394 175.618 176.094 -0.137 0.000 1.022 207 V CA -0.752 61.435 62.300 -0.188 0.000 0.850 207 V CB 1.259 32.954 31.823 -0.213 0.000 0.992 207 V HN 0.829 nan 8.190 nan 0.000 0.426 208 A N 3.240 125.990 122.820 -0.118 0.000 2.330 208 A HA 0.728 5.048 4.320 -0.000 0.000 0.327 208 A C -0.646 176.914 177.584 -0.040 0.000 1.155 208 A CA -0.503 51.490 52.037 -0.073 0.000 0.803 208 A CB 0.837 19.797 19.000 -0.065 0.000 1.208 208 A HN 0.978 nan 8.150 nan 0.000 0.477 209 H N 4.104 123.089 119.070 -0.141 0.000 2.866 209 H HA 0.276 4.832 4.556 -0.000 0.000 0.287 209 H C -2.229 173.050 175.328 -0.081 0.000 1.106 209 H CA -1.965 53.999 56.048 -0.140 0.000 1.396 209 H CB 1.703 31.378 29.762 -0.145 0.000 1.469 209 H HN 0.393 nan 8.280 nan 0.000 0.500 210 P HA -0.169 nan 4.420 nan 0.000 0.214 210 P C 1.439 178.572 177.300 -0.279 0.000 1.163 210 P CA 1.921 64.898 63.100 -0.204 0.000 0.889 210 P CB 0.173 31.780 31.700 -0.156 0.000 0.790 211 A N 0.039 122.584 122.820 -0.459 0.000 1.948 211 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 211 A C 2.182 179.623 177.584 -0.238 0.000 1.177 211 A CA 2.489 54.317 52.037 -0.348 0.000 0.636 211 A CB -1.539 17.246 19.000 -0.359 0.000 0.815 211 A HN 0.384 nan 8.150 nan 0.000 0.449 212 S N -1.554 113.975 115.700 -0.284 0.000 2.577 212 S HA 0.247 4.717 4.470 -0.000 0.000 0.219 212 S C 0.501 175.089 174.600 -0.020 0.000 0.962 212 S CA 0.655 58.840 58.200 -0.025 0.000 0.921 212 S CB -0.498 62.817 63.200 0.192 0.000 0.789 212 S HN 0.840 nan 8.310 nan 0.000 0.497 213 S N 0.972 116.629 115.700 -0.071 0.000 3.524 213 S HA -0.124 4.346 4.470 -0.000 0.000 0.377 213 S C -0.153 174.438 174.600 -0.015 0.000 0.949 213 S CA 0.864 59.038 58.200 -0.045 0.000 1.264 213 S CB -2.199 60.981 63.200 -0.033 0.000 0.918 213 S HN 0.744 nan 8.310 nan 0.000 0.517 214 T N 1.939 116.492 114.554 -0.001 0.000 2.879 214 T HA 0.530 4.880 4.350 -0.000 0.000 0.290 214 T C -0.394 174.302 174.700 -0.007 0.000 0.993 214 T CA -0.723 61.385 62.100 0.012 0.000 0.975 214 T CB 1.916 70.816 68.868 0.052 0.000 0.981 214 T HN 0.346 nan 8.240 nan 0.000 0.439 215 K N 2.888 123.273 120.400 -0.026 0.000 2.345 215 K HA 0.733 5.053 4.320 -0.000 0.000 0.255 215 K C -1.596 174.971 176.600 -0.055 0.000 0.934 215 K CA -0.667 55.593 56.287 -0.046 0.000 0.801 215 K CB 1.564 34.038 32.500 -0.045 0.000 1.137 215 K HN 0.385 nan 8.250 nan 0.000 0.424 216 V N 3.304 123.170 119.914 -0.080 0.000 2.531 216 V HA 0.294 4.414 4.120 -0.000 0.000 0.301 216 V C -1.106 174.926 176.094 -0.102 0.000 1.034 216 V CA -0.990 61.258 62.300 -0.086 0.000 0.865 216 V CB 1.909 33.670 31.823 -0.104 0.000 0.995 216 V HN 0.761 nan 8.190 nan 0.000 0.424 217 D N 3.382 123.734 120.400 -0.079 0.000 2.308 217 D HA 0.596 5.236 4.640 -0.000 0.000 0.242 217 D C -0.450 175.812 176.300 -0.063 0.000 1.059 217 D CA -0.481 53.471 54.000 -0.080 0.000 0.830 217 D CB 2.285 43.054 40.800 -0.052 0.000 1.161 217 D HN 0.370 nan 8.370 nan 0.000 0.494 218 K N 1.337 121.689 120.400 -0.080 0.000 2.507 218 K HA 0.249 4.569 4.320 -0.000 0.000 0.252 218 K C -0.683 175.916 176.600 -0.001 0.000 0.943 218 K CA -0.671 55.592 56.287 -0.040 0.000 0.808 218 K CB 1.541 34.002 32.500 -0.064 0.000 1.142 218 K HN 0.068 nan 8.250 nan 0.000 0.426 219 K N 4.787 125.218 120.400 0.052 0.000 2.276 219 K HA 0.264 4.584 4.320 -0.000 0.000 0.283 219 K C -0.312 176.390 176.600 0.171 0.000 1.044 219 K CA -0.587 55.768 56.287 0.113 0.000 0.944 219 K CB 0.573 33.136 32.500 0.105 0.000 1.012 219 K HN 0.543 nan 8.250 nan 0.000 0.472 220 I N 5.681 126.409 120.570 0.264 0.000 2.294 220 I HA 0.058 4.228 4.170 -0.000 0.000 0.295 220 I C 0.194 176.612 176.117 0.502 0.000 1.098 220 I CA -0.239 61.265 61.300 0.340 0.000 1.277 220 I CB 0.319 38.497 38.000 0.297 0.000 1.434 220 I HN 0.257 nan 8.210 nan 0.000 0.498 221 V N 9.629 129.757 119.914 0.356 0.000 2.435 221 V HA 0.572 4.692 4.120 -0.000 0.000 0.290 221 V C -2.042 174.228 176.094 0.294 0.000 1.030 221 V CA -1.853 60.604 62.300 0.262 0.000 0.881 221 V CB 1.899 33.801 31.823 0.132 0.000 0.983 221 V HN 0.548 nan 8.190 nan 0.000 0.445 222 P HA 0.150 nan 4.420 nan 0.000 0.265 222 P C -0.857 176.510 177.300 0.111 0.000 1.193 222 P CA -0.045 63.138 63.100 0.139 0.000 0.765 222 P CB 0.198 31.794 31.700 -0.174 0.000 0.823 223 R N 2.173 122.757 120.500 0.140 0.000 2.298 223 R HA 0.385 4.725 4.340 -0.000 0.000 0.310 223 R C -0.573 175.761 176.300 0.056 0.000 1.068 223 R CA -0.513 55.642 56.100 0.091 0.000 0.957 223 R CB 0.729 31.084 30.300 0.093 0.000 1.003 223 R HN 0.388 nan 8.270 nan 0.000 0.454 224 D N 2.171 122.593 120.400 0.038 0.000 2.193 224 D HA 0.358 4.998 4.640 -0.000 0.000 0.249 224 D C -0.362 175.951 176.300 0.022 0.000 1.034 224 D CA -0.119 53.895 54.000 0.022 0.000 0.902 224 D CB 2.004 42.812 40.800 0.012 0.000 1.182 224 D HN 0.638 nan 8.370 nan 0.000 0.436 225 C N 0.000 119.310 119.300 0.017 0.000 2.653 225 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 225 C CA 0.000 59.027 59.018 0.015 0.000 1.963 225 C CB 0.000 27.751 27.740 0.018 0.000 2.134 225 C HN 0.000 nan 8.230 nan 0.000 0.568