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 1vpx_1_N DATA FIRST_RESID 0 DATA SEQUENCE HMKIFLDTAN LEEIKKGVEW GIVDGVTTNP TLISKEXXXF KQRVKEICDL DATA SEQUENCE VKGPVSAEVV SLDYEGMVRE ARELAQISEY VVIKIPMTPD GIKAVKTLSA DATA SEQUENCE EGIKTNVTLV FSPAQAILAA KAGATYVSPF VGRMDDLSND GMRMLGEIVE DATA SEQUENCE IYNNYGFETE IIAASIRHPM HVVEAALMGV DIVTMPFAVL EKLFKHPMTD DATA SEQUENCE LGIERFM 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.337 175.328 0.015 0.000 0.993 0 H CA 0.000 56.060 56.048 0.020 0.000 1.023 0 H CB 0.000 29.782 29.762 0.034 0.000 1.292 1 M N 3.830 123.487 119.600 0.095 0.000 2.219 1 M HA 0.148 4.628 4.480 0.000 0.000 0.353 1 M C -0.701 175.631 176.300 0.052 0.000 1.304 1 M CA 0.011 55.341 55.300 0.050 0.000 1.115 1 M CB 0.442 33.044 32.600 0.004 0.000 1.664 1 M HN 0.364 nan 8.290 nan 0.000 0.459 2 K N 5.886 126.290 120.400 0.008 0.000 2.110 2 K HA 0.552 4.872 4.320 0.000 0.000 0.263 2 K C -0.899 175.669 176.600 -0.054 0.000 0.975 2 K CA -0.295 55.995 56.287 0.005 0.000 0.895 2 K CB 1.265 33.755 32.500 -0.016 0.000 1.060 2 K HN 0.725 nan 8.250 nan 0.000 0.448 3 I N 3.180 123.794 120.570 0.073 0.000 2.389 3 I HA 0.267 4.437 4.170 0.000 0.000 0.288 3 I C -0.656 175.677 176.117 0.359 0.000 0.999 3 I CA -0.724 60.640 61.300 0.106 0.000 1.129 3 I CB 0.743 38.814 38.000 0.117 0.000 1.288 3 I HN 0.218 nan 8.210 nan 0.000 0.444 4 F N 5.907 125.855 119.950 -0.003 0.000 2.440 4 F HA 0.539 5.066 4.527 -0.000 0.000 0.328 4 F C 0.122 175.932 175.800 0.017 0.000 1.070 4 F CA -1.328 56.665 58.000 -0.013 0.000 1.011 4 F CB 1.256 40.214 39.000 -0.070 0.000 1.226 4 F HN 0.125 nan 8.300 nan 0.000 0.491 5 L N 1.700 123.042 121.223 0.198 0.000 2.309 5 L HA 0.328 4.668 4.340 0.000 0.000 0.282 5 L C -0.712 176.214 176.870 0.093 0.000 1.036 5 L CA -0.795 54.135 54.840 0.149 0.000 0.806 5 L CB 1.285 43.432 42.059 0.145 0.000 1.220 5 L HN 0.424 nan 8.230 nan 0.000 0.429 6 D N 1.863 122.314 120.400 0.085 0.000 2.435 6 D HA 0.316 4.956 4.640 0.000 0.000 0.230 6 D C -0.084 176.245 176.300 0.050 0.000 1.215 6 D CA 0.532 54.561 54.000 0.048 0.000 0.947 6 D CB 0.725 41.541 40.800 0.026 0.000 1.048 6 D HN 0.376 nan 8.370 nan 0.000 0.512 7 T N -0.576 113.993 114.554 0.025 0.000 2.786 7 T HA 0.601 4.951 4.350 0.000 0.000 0.316 7 T C -0.787 173.903 174.700 -0.017 0.000 1.503 7 T CA -0.421 61.685 62.100 0.009 0.000 1.019 7 T CB 1.141 70.011 68.868 0.003 0.000 1.415 7 T HN 0.027 nan 8.240 nan 0.000 0.496 8 A N 2.202 125.006 122.820 -0.026 0.000 2.508 8 A HA 0.395 4.715 4.320 0.000 0.000 0.250 8 A C 0.525 178.074 177.584 -0.057 0.000 1.208 8 A CA -0.179 51.835 52.037 -0.038 0.000 0.960 8 A CB -0.094 18.891 19.000 -0.025 0.000 1.099 8 A HN 0.651 nan 8.150 nan 0.000 0.542 9 N N 0.983 119.639 118.700 -0.074 0.000 2.430 9 N HA 0.270 5.010 4.740 0.000 0.000 0.265 9 N C 0.470 175.895 175.510 -0.142 0.000 1.100 9 N CA -0.194 52.792 53.050 -0.107 0.000 0.961 9 N CB 0.824 39.233 38.487 -0.129 0.000 1.075 9 N HN 0.118 nan 8.380 nan 0.000 0.478 10 L N 3.907 125.056 121.223 -0.123 0.000 2.240 10 L HA 0.024 4.364 4.340 0.000 0.000 0.211 10 L C 2.641 179.412 176.870 -0.164 0.000 1.106 10 L CA 1.710 56.474 54.840 -0.126 0.000 0.793 10 L CB -0.848 41.154 42.059 -0.094 0.000 0.927 10 L HN 0.717 nan 8.230 nan 0.000 0.446 11 E N 1.052 121.141 120.200 -0.184 0.000 2.047 11 E HA -0.256 4.094 4.350 0.000 0.000 0.191 11 E C 1.965 178.356 176.600 -0.348 0.000 0.987 11 E CA 1.419 57.687 56.400 -0.221 0.000 0.799 11 E CB -0.842 nan 29.700 nan 0.000 0.752 11 E HN 0.781 nan 8.360 nan 0.000 0.449 12 E N 0.071 119.978 120.200 -0.488 0.000 2.153 12 E HA -0.094 4.256 4.350 0.000 0.000 0.194 12 E C 2.289 178.589 176.600 -0.500 0.000 0.988 12 E CA 1.293 57.160 56.400 -0.888 0.000 0.811 12 E CB -0.455 28.304 29.700 -1.568 0.000 0.746 12 E HN 0.568 nan 8.360 nan 0.000 0.466 13 I N 1.891 122.287 120.570 -0.290 0.000 2.252 13 I HA -0.246 3.924 4.170 0.000 0.000 0.245 13 I C 3.055 179.074 176.117 -0.163 0.000 1.102 13 I CA 1.960 63.164 61.300 -0.160 0.000 1.385 13 I CB -0.550 37.377 38.000 -0.122 0.000 1.064 13 I HN 0.239 nan 8.210 nan 0.000 0.414 14 K N 1.379 121.659 120.400 -0.200 0.000 2.032 14 K HA -0.213 4.107 4.320 0.000 0.000 0.209 14 K C 2.038 178.471 176.600 -0.279 0.000 1.048 14 K CA 1.866 58.036 56.287 -0.194 0.000 0.927 14 K CB -0.927 31.466 32.500 -0.179 0.000 0.712 14 K HN 0.361 nan 8.250 nan 0.000 0.441 15 K N -0.532 119.625 120.400 -0.405 0.000 2.063 15 K HA -0.058 4.262 4.320 0.000 0.000 0.208 15 K C 2.603 178.732 176.600 -0.785 0.000 1.048 15 K CA 1.206 57.046 56.287 -0.745 0.000 0.928 15 K CB -0.513 31.499 32.500 -0.813 0.000 0.713 15 K HN 0.459 nan 8.250 nan 0.000 0.442 16 G N 0.903 109.542 108.800 -0.269 0.000 2.476 16 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 16 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 16 G C 1.570 176.540 174.900 0.116 0.000 1.164 16 G CA 1.030 46.214 45.100 0.139 0.000 0.768 16 G HN 0.133 nan 8.290 nan 0.000 0.560 17 V N 0.275 120.182 119.914 -0.011 0.000 2.453 17 V HA -0.115 4.005 4.120 0.000 0.000 0.247 17 V C 2.919 179.013 176.094 0.001 0.000 1.048 17 V CA 1.919 64.225 62.300 0.012 0.000 1.049 17 V CB -0.419 31.388 31.823 -0.027 0.000 0.672 17 V HN 0.420 nan 8.190 nan 0.000 0.457 18 E N -1.186 118.948 120.200 -0.111 0.000 2.130 18 E HA -0.261 4.089 4.350 0.000 0.000 0.196 18 E C 1.831 178.448 176.600 0.028 0.000 0.998 18 E CA 1.605 57.935 56.400 -0.116 0.000 0.806 18 E CB -0.330 29.212 29.700 -0.264 0.000 0.738 18 E HN 0.848 nan 8.360 nan 0.000 0.459 19 W N -0.544 120.822 121.300 0.112 0.000 2.595 19 W HA 0.270 4.930 4.660 -0.000 0.000 0.257 19 W C 1.827 178.414 176.519 0.114 0.000 1.267 19 W CA 0.847 58.281 57.345 0.149 0.000 1.300 19 W CB -0.770 28.845 29.460 0.257 0.000 1.120 19 W HN 0.496 nan 8.180 nan 0.000 0.618 20 G N 0.824 109.798 108.800 0.289 0.000 2.198 20 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 20 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 20 G C 0.515 175.531 174.900 0.192 0.000 1.042 20 G CA 0.387 45.601 45.100 0.190 0.000 0.791 20 G HN 0.344 nan 8.290 nan 0.000 0.502 21 I N -1.055 119.667 120.570 0.253 0.000 4.456 21 I HA 0.233 4.403 4.170 0.000 0.000 0.329 21 I C 0.699 176.942 176.117 0.210 0.000 1.313 21 I CA 0.243 61.674 61.300 0.219 0.000 1.205 21 I CB 1.145 39.305 38.000 0.266 0.000 1.179 21 I HN 0.048 nan 8.210 nan 0.000 0.419 22 V N 2.106 122.153 119.914 0.222 0.000 2.370 22 V HA 0.194 4.314 4.120 0.000 0.000 0.279 22 V C 0.118 176.299 176.094 0.146 0.000 1.029 22 V CA -0.327 62.092 62.300 0.197 0.000 0.870 22 V CB 1.342 33.277 31.823 0.187 0.000 0.984 22 V HN 0.161 nan 8.190 nan 0.000 0.451 23 D N 3.240 123.754 120.400 0.189 0.000 2.392 23 D HA 0.298 4.938 4.640 0.000 0.000 0.206 23 D C 0.757 177.053 176.300 -0.007 0.000 1.046 23 D CA 0.884 54.982 54.000 0.163 0.000 0.865 23 D CB 1.760 42.733 40.800 0.289 0.000 0.969 23 D HN 0.724 nan 8.370 nan 0.000 0.509 24 G N -0.342 108.336 108.800 -0.204 0.000 2.428 24 G HA2 0.435 4.395 3.960 0.000 0.000 0.304 24 G HA3 0.435 4.395 3.960 0.000 0.000 0.304 24 G C -1.950 172.587 174.900 -0.605 0.000 1.303 24 G CA -0.422 44.245 45.100 -0.720 0.000 0.825 24 G HN -0.052 nan 8.290 nan 0.000 0.484 25 V N 0.375 119.914 119.914 -0.625 0.000 2.808 25 V HA 0.756 4.876 4.120 0.000 0.000 0.308 25 V C -0.176 175.779 176.094 -0.233 0.000 1.099 25 V CA -0.196 61.936 62.300 -0.279 0.000 0.920 25 V CB 2.207 33.926 31.823 -0.174 0.000 1.014 25 V HN 1.351 nan 8.190 nan 0.000 0.425 26 T N 0.523 115.036 114.554 -0.068 0.000 2.829 26 T HA 0.907 5.257 4.350 0.000 0.000 0.280 26 T C -0.237 174.456 174.700 -0.011 0.000 0.999 26 T CA 0.122 62.210 62.100 -0.021 0.000 0.983 26 T CB 1.601 70.496 68.868 0.044 0.000 0.968 26 T HN 1.129 nan 8.240 nan 0.000 0.446 27 T N 1.440 115.989 114.554 -0.008 0.000 2.907 27 T HA 0.832 5.182 4.350 0.000 0.000 0.290 27 T C -0.432 174.278 174.700 0.017 0.000 1.066 27 T CA -1.191 60.908 62.100 -0.002 0.000 1.012 27 T CB 1.371 nan 68.868 nan 0.000 1.184 27 T HN 1.093 nan 8.240 nan 0.000 0.522 28 N N -0.202 118.509 118.700 0.019 0.000 2.710 28 N HA 0.535 5.275 4.740 0.000 0.000 0.257 28 N C -2.844 172.679 175.510 0.021 0.000 1.327 28 N CA -1.443 51.625 53.050 0.029 0.000 0.861 28 N CB 1.481 39.995 38.487 0.046 0.000 1.532 28 N HN 0.118 nan 8.380 nan 0.000 0.499 29 P HA -0.065 nan 4.420 nan 0.000 0.221 29 P C 1.314 178.624 177.300 0.016 0.000 1.145 29 P CA 2.409 65.518 63.100 0.015 0.000 0.795 29 P CB -0.232 31.478 31.700 0.016 0.000 0.775 30 T N -0.398 114.170 114.554 0.023 0.000 2.652 30 T HA -0.160 4.190 4.350 0.000 0.000 0.267 30 T C 1.782 176.493 174.700 0.019 0.000 1.039 30 T CA 1.498 63.613 62.100 0.024 0.000 1.153 30 T CB -1.134 nan 68.868 nan 0.000 0.863 30 T HN 0.014 nan 8.240 nan 0.000 0.428 31 L N 0.834 122.068 121.223 0.018 0.000 1.988 31 L HA -0.033 4.307 4.340 0.000 0.000 0.207 31 L C 3.455 180.326 176.870 0.001 0.000 1.071 31 L CA 1.405 56.252 54.840 0.011 0.000 0.744 31 L CB -1.124 40.941 42.059 0.010 0.000 0.893 31 L HN 0.482 nan 8.230 nan 0.000 0.433 32 I N -0.968 119.602 120.570 -0.001 0.000 2.103 32 I HA -0.416 3.754 4.170 0.000 0.000 0.241 32 I C 2.719 178.833 176.117 -0.005 0.000 1.036 32 I CA 2.879 64.176 61.300 -0.006 0.000 1.300 32 I CB -1.430 nan 38.000 nan 0.000 1.010 32 I HN 0.351 nan 8.210 nan 0.000 0.406 33 S N -0.281 115.419 115.700 0.000 0.000 2.461 33 S HA -0.050 4.420 4.470 0.000 0.000 0.228 33 S C 2.445 177.045 174.600 0.000 0.000 1.005 33 S CA 1.848 60.048 58.200 0.001 0.000 0.942 33 S CB -0.637 62.566 63.200 0.004 0.000 0.776 33 S HN 1.101 nan 8.310 nan 0.000 0.514 34 K N 0.962 121.363 120.400 0.002 0.000 2.089 34 K HA -0.110 4.210 4.320 0.000 0.000 0.210 34 K C 1.118 177.715 176.600 -0.005 0.000 1.048 34 K CA 1.842 58.130 56.287 0.002 0.000 0.926 34 K CB -0.909 nan 32.500 nan 0.000 0.714 34 K HN 0.581 nan 8.250 nan 0.000 0.448 40 K N 0.601 120.995 120.400 -0.009 0.000 2.293 40 K HA 0.074 4.394 4.320 0.000 0.000 0.204 40 K C 2.127 178.718 176.600 -0.015 0.000 1.045 40 K CA 3.353 59.633 56.287 -0.012 0.000 0.933 40 K CB -2.215 nan 32.500 nan 0.000 0.736 40 K HN 2.354 nan 8.250 nan 0.000 0.463 41 Q N -0.517 119.274 119.800 -0.015 0.000 2.112 41 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 41 Q C 2.614 178.601 176.000 -0.022 0.000 0.987 41 Q CA 3.243 59.036 55.803 -0.017 0.000 0.858 41 Q CB -1.322 nan 28.738 nan 0.000 0.905 41 Q HN 0.930 nan 8.270 nan 0.000 0.420 42 R N -0.118 120.369 120.500 -0.021 0.000 2.062 42 R HA 0.253 4.593 4.340 0.000 0.000 0.231 42 R C 2.808 179.089 176.300 -0.031 0.000 1.136 42 R CA 2.577 58.661 56.100 -0.027 0.000 0.948 42 R CB -1.832 nan 30.300 nan 0.000 0.845 42 R HN 1.167 nan 8.270 nan 0.000 0.430 43 V N 0.715 120.613 119.914 -0.027 0.000 2.392 43 V HA -0.151 3.969 4.120 0.000 0.000 0.249 43 V C 2.763 178.837 176.094 -0.034 0.000 1.059 43 V CA 4.013 66.295 62.300 -0.031 0.000 1.051 43 V CB -1.473 nan 31.823 nan 0.000 0.658 43 V HN 0.715 nan 8.190 nan 0.000 0.455 44 K N -0.009 120.374 120.400 -0.028 0.000 2.026 44 K HA -0.095 4.225 4.320 0.000 0.000 0.208 44 K C 2.299 178.879 176.600 -0.033 0.000 1.048 44 K CA 2.715 58.986 56.287 -0.028 0.000 0.929 44 K CB -1.463 nan 32.500 nan 0.000 0.713 44 K HN 1.007 nan 8.250 nan 0.000 0.439 45 E N 0.695 120.874 120.200 -0.034 0.000 2.085 45 E HA -0.080 4.270 4.350 0.000 0.000 0.194 45 E C 2.102 178.673 176.600 -0.048 0.000 0.994 45 E CA 1.508 57.885 56.400 -0.039 0.000 0.801 45 E CB -0.570 nan 29.700 nan 0.000 0.743 45 E HN 0.635 nan 8.360 nan 0.000 0.453 46 I N 0.163 120.702 120.570 -0.052 0.000 2.252 46 I HA -0.240 3.930 4.170 0.000 0.000 0.245 46 I C 2.689 178.766 176.117 -0.067 0.000 1.102 46 I CA 1.217 62.479 61.300 -0.064 0.000 1.385 46 I CB -0.155 37.804 38.000 -0.068 0.000 1.064 46 I HN 0.419 nan 8.210 nan 0.000 0.414 47 C N 0.545 119.809 119.300 -0.059 0.000 2.413 47 C HA -0.211 4.249 4.460 0.000 0.000 0.276 47 C C 2.397 177.358 174.990 -0.048 0.000 1.236 47 C CA 1.096 60.080 59.018 -0.056 0.000 1.735 47 C CB -1.110 26.604 27.740 -0.043 0.000 2.031 47 C HN 0.511 nan 8.230 nan 0.000 0.474 48 D N 0.168 120.543 120.400 -0.041 0.000 2.218 48 D HA -0.074 4.566 4.640 0.000 0.000 0.204 48 D C 1.821 178.097 176.300 -0.040 0.000 0.976 48 D CA 0.621 54.600 54.000 -0.036 0.000 0.853 48 D CB -0.286 40.495 40.800 -0.031 0.000 0.939 48 D HN 0.296 nan 8.370 nan 0.000 0.481 49 L N 0.103 121.296 121.223 -0.049 0.000 2.084 49 L HA -0.045 4.295 4.340 0.000 0.000 0.202 49 L C 2.094 178.932 176.870 -0.053 0.000 1.074 49 L CA 1.117 55.925 54.840 -0.054 0.000 0.757 49 L CB -0.386 41.634 42.059 -0.066 0.000 0.918 49 L HN 0.004 nan 8.230 nan 0.000 0.444 50 V N -2.167 117.710 119.914 -0.061 0.000 2.719 50 V HA 0.158 4.278 4.120 0.000 0.000 0.252 50 V C 1.586 177.651 176.094 -0.048 0.000 1.065 50 V CA 0.868 63.132 62.300 -0.060 0.000 1.086 50 V CB -2.268 29.499 31.823 -0.094 0.000 0.700 50 V HN 0.477 nan 8.190 nan 0.000 0.467 51 K N 0.156 120.528 120.400 -0.047 0.000 3.278 51 K HA 0.053 4.373 4.320 0.000 0.000 0.270 51 K C 0.443 177.023 176.600 -0.033 0.000 0.955 51 K CA 1.507 57.774 56.287 -0.033 0.000 0.723 51 K CB -2.247 nan 32.500 nan 0.000 1.382 51 K HN 1.948 nan 8.250 nan 0.000 0.461 52 G N -1.004 107.758 108.800 -0.062 0.000 2.548 52 G HA2 0.711 4.671 3.960 0.000 0.000 0.301 52 G HA3 0.711 4.671 3.960 0.000 0.000 0.301 52 G C -3.281 171.534 174.900 -0.141 0.000 1.349 52 G CA -0.289 44.767 45.100 -0.073 0.000 0.792 52 G HN 0.246 nan 8.290 nan 0.000 0.481 53 P HA 0.301 nan 4.420 nan 0.000 0.263 53 P C -0.433 176.636 177.300 -0.386 0.000 1.195 53 P CA -0.015 62.955 63.100 -0.217 0.000 0.762 53 P CB 1.007 32.607 31.700 -0.167 0.000 0.799 54 V N 4.013 123.801 119.914 -0.211 0.000 2.349 54 V HA 0.177 4.297 4.120 0.000 0.000 0.284 54 V C 0.050 176.079 176.094 -0.109 0.000 1.014 54 V CA -0.476 61.710 62.300 -0.189 0.000 0.826 54 V CB 1.299 33.048 31.823 -0.123 0.000 1.009 54 V HN 0.467 nan 8.190 nan 0.000 0.431 55 S N 3.735 119.370 115.700 -0.109 0.000 2.523 55 S HA 0.820 5.290 4.470 0.000 0.000 0.275 55 S C 0.089 174.683 174.600 -0.011 0.000 1.281 55 S CA -0.405 57.778 58.200 -0.029 0.000 1.050 55 S CB 1.630 64.829 63.200 -0.003 0.000 0.937 55 S HN 1.111 nan 8.310 nan 0.000 0.492 56 A N 2.684 125.510 122.820 0.009 0.000 2.422 56 A HA 0.629 4.949 4.320 0.000 0.000 0.302 56 A C -0.255 177.345 177.584 0.025 0.000 1.041 56 A CA -1.051 50.993 52.037 0.011 0.000 0.708 56 A CB 1.001 20.002 19.000 0.001 0.000 1.257 56 A HN 0.861 nan 8.150 nan 0.000 0.414 57 E N 1.400 121.617 120.200 0.029 0.000 2.313 57 E HA 0.542 4.892 4.350 0.000 0.000 0.272 57 E C -0.066 176.550 176.600 0.026 0.000 1.038 57 E CA -0.701 55.720 56.400 0.035 0.000 0.863 57 E CB 1.269 30.995 29.700 0.044 0.000 1.060 57 E HN 0.567 nan 8.360 nan 0.000 0.402 58 V N 0.534 120.464 119.914 0.027 0.000 2.997 58 V HA 0.128 4.248 4.120 0.000 0.000 0.311 58 V C 1.128 177.233 176.094 0.018 0.000 1.066 58 V CA -0.765 61.546 62.300 0.018 0.000 1.039 58 V CB 1.275 33.107 31.823 0.016 0.000 1.081 58 V HN 0.691 nan 8.190 nan 0.000 0.467 59 V N 0.940 120.861 119.914 0.012 0.000 2.302 59 V HA -0.039 4.081 4.120 0.000 0.000 0.243 59 V C 1.523 177.625 176.094 0.013 0.000 1.036 59 V CA 1.617 63.925 62.300 0.012 0.000 1.020 59 V CB -0.262 31.565 31.823 0.007 0.000 0.657 59 V HN 0.928 nan 8.190 nan 0.000 0.453 60 S N -0.267 115.438 115.700 0.009 0.000 2.593 60 S HA 0.362 4.832 4.470 0.000 0.000 0.269 60 S C 0.545 175.156 174.600 0.019 0.000 1.334 60 S CA -0.178 58.028 58.200 0.010 0.000 1.015 60 S CB 1.178 64.379 63.200 0.001 0.000 0.912 60 S HN 0.255 nan 8.310 nan 0.000 0.541 61 L N 0.702 121.939 121.223 0.023 0.000 2.781 61 L HA 0.214 4.554 4.340 0.000 0.000 0.245 61 L C 0.486 177.383 176.870 0.046 0.000 1.118 61 L CA -0.079 54.780 54.840 0.032 0.000 0.918 61 L CB 0.101 42.176 42.059 0.026 0.000 1.246 61 L HN 0.612 nan 8.230 nan 0.000 0.526 62 D N -1.075 119.351 120.400 0.044 0.000 2.313 62 D HA -0.101 4.540 4.640 0.000 0.000 0.247 62 D C 0.956 177.314 176.300 0.098 0.000 1.094 62 D CA -0.405 53.637 54.000 0.070 0.000 0.925 62 D CB 1.330 42.160 40.800 0.050 0.000 1.188 62 D HN -0.017 nan 8.370 nan 0.000 0.430 63 Y N 1.671 121.973 120.300 0.003 0.000 2.081 63 Y HA -0.282 4.268 4.550 -0.000 0.000 0.280 63 Y C 1.921 177.823 175.900 0.003 0.000 1.163 63 Y CA 2.262 60.364 58.100 0.002 0.000 1.135 63 Y CB -0.280 38.181 38.460 0.001 0.000 0.970 63 Y HN 0.465 nan 8.280 nan 0.000 0.498 64 E N -0.306 119.762 120.200 -0.220 0.000 2.051 64 E HA -0.089 4.261 4.350 0.000 0.000 0.192 64 E C 2.519 179.000 176.600 -0.198 0.000 0.991 64 E CA 1.465 57.676 56.400 -0.316 0.000 0.799 64 E CB -0.922 28.701 29.700 -0.129 0.000 0.748 64 E HN 0.609 nan 8.360 nan 0.000 0.449 65 G N 0.263 109.006 108.800 -0.096 0.000 2.418 65 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 65 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 65 G C 1.568 176.432 174.900 -0.060 0.000 1.158 65 G CA 0.935 45.999 45.100 -0.060 0.000 0.771 65 G HN 0.120 nan 8.290 nan 0.000 0.545 66 M N -0.092 119.477 119.600 -0.052 0.000 2.117 66 M HA -0.070 4.410 4.480 0.000 0.000 0.262 66 M C 2.699 178.965 176.300 -0.057 0.000 1.065 66 M CA 0.992 56.274 55.300 -0.029 0.000 1.114 66 M CB -0.264 32.345 32.600 0.015 0.000 1.361 66 M HN 0.131 nan 8.290 nan 0.000 0.408 67 V N -0.046 119.787 119.914 -0.135 0.000 2.307 67 V HA -0.272 3.848 4.120 0.000 0.000 0.245 67 V C 2.413 178.445 176.094 -0.102 0.000 1.045 67 V CA 1.786 63.999 62.300 -0.145 0.000 1.024 67 V CB -0.820 30.823 31.823 -0.302 0.000 0.651 67 V HN 0.473 nan 8.190 nan 0.000 0.449 68 R N 0.161 120.593 120.500 -0.113 0.000 2.094 68 R HA -0.260 4.080 4.340 0.000 0.000 0.239 68 R C 2.273 178.546 176.300 -0.046 0.000 1.137 68 R CA 2.501 58.556 56.100 -0.074 0.000 0.943 68 R CB -0.259 29.998 30.300 -0.072 0.000 0.850 68 R HN 0.635 nan 8.270 nan 0.000 0.433 69 E N -0.386 119.791 120.200 -0.039 0.000 2.107 69 E HA -0.113 4.237 4.350 0.000 0.000 0.191 69 E C 1.971 178.562 176.600 -0.014 0.000 0.982 69 E CA 1.001 57.388 56.400 -0.022 0.000 0.809 69 E CB -0.119 29.572 29.700 -0.015 0.000 0.756 69 E HN 0.470 nan 8.360 nan 0.000 0.459 70 A N 1.519 124.330 122.820 -0.015 0.000 1.908 70 A HA -0.248 4.072 4.320 0.000 0.000 0.218 70 A C 2.060 179.641 177.584 -0.005 0.000 1.181 70 A CA 1.590 53.624 52.037 -0.004 0.000 0.627 70 A CB -0.447 18.552 19.000 -0.001 0.000 0.818 70 A HN 0.082 nan 8.150 nan 0.000 0.445 71 R N -0.980 119.511 120.500 -0.015 0.000 2.081 71 R HA -0.096 4.244 4.340 0.000 0.000 0.235 71 R C 2.407 178.701 176.300 -0.011 0.000 1.131 71 R CA 1.480 57.571 56.100 -0.014 0.000 0.960 71 R CB -0.348 29.939 30.300 -0.022 0.000 0.856 71 R HN 0.627 nan 8.270 nan 0.000 0.436 72 E N 0.996 121.188 120.200 -0.013 0.000 2.047 72 E HA -0.100 4.250 4.350 0.000 0.000 0.191 72 E C 2.002 178.598 176.600 -0.007 0.000 0.987 72 E CA 1.070 57.464 56.400 -0.010 0.000 0.799 72 E CB -0.336 29.357 29.700 -0.012 0.000 0.752 72 E HN 0.396 nan 8.360 nan 0.000 0.449 73 L N 0.074 121.295 121.223 -0.004 0.000 2.083 73 L HA -0.008 4.332 4.340 0.000 0.000 0.209 73 L C 2.902 179.772 176.870 0.000 0.000 1.083 73 L CA 1.297 56.136 54.840 -0.002 0.000 0.752 73 L CB -0.568 41.492 42.059 0.002 0.000 0.899 73 L HN 0.375 nan 8.230 nan 0.000 0.433 74 A N -0.339 122.482 122.820 0.002 0.000 1.972 74 A HA -0.247 4.073 4.320 0.000 0.000 0.219 74 A C 2.205 179.789 177.584 0.001 0.000 1.169 74 A CA 1.471 53.511 52.037 0.005 0.000 0.635 74 A CB -0.432 18.573 19.000 0.007 0.000 0.810 74 A HN 0.488 nan 8.150 nan 0.000 0.446 75 Q N -0.565 119.233 119.800 -0.002 0.000 2.364 75 Q HA -0.003 4.337 4.340 0.000 0.000 0.207 75 Q C 1.673 177.670 176.000 -0.005 0.000 0.970 75 Q CA 0.961 56.762 55.803 -0.004 0.000 0.888 75 Q CB -0.317 28.418 28.738 -0.005 0.000 0.951 75 Q HN 0.788 nan 8.270 nan 0.000 0.469 76 I N -0.569 119.997 120.570 -0.006 0.000 2.315 76 I HA -0.139 4.031 4.170 0.000 0.000 0.248 76 I C 1.064 177.175 176.117 -0.010 0.000 1.117 76 I CA 0.475 61.770 61.300 -0.009 0.000 1.404 76 I CB 0.190 38.184 38.000 -0.010 0.000 1.071 76 I HN -0.009 nan 8.210 nan 0.000 0.419 77 S N -1.213 114.482 115.700 -0.008 0.000 2.565 77 S HA 0.408 4.878 4.470 0.000 0.000 0.274 77 S C 0.360 174.958 174.600 -0.003 0.000 1.144 77 S CA 0.010 58.205 58.200 -0.008 0.000 0.849 77 S CB 1.238 64.429 63.200 -0.015 0.000 1.103 77 S HN 0.133 nan 8.310 nan 0.000 0.455 78 E N 0.899 121.098 120.200 -0.001 0.000 2.265 78 E HA 0.006 4.356 4.350 0.000 0.000 0.196 78 E C 2.005 178.611 176.600 0.010 0.000 0.996 78 E CA 2.071 58.474 56.400 0.005 0.000 0.832 78 E CB -1.577 nan 29.700 nan 0.000 0.756 78 E HN 1.494 nan 8.360 nan 0.000 0.491 79 Y N -0.697 119.603 120.300 -0.000 0.000 2.544 79 Y HA 0.501 5.051 4.550 0.000 0.000 0.286 79 Y C 1.710 177.607 175.900 -0.006 0.000 1.141 79 Y CA 0.596 58.693 58.100 -0.005 0.000 1.299 79 Y CB -0.525 37.917 38.460 -0.029 0.000 1.030 79 Y HN 0.311 nan 8.280 nan 0.000 0.543 80 V N 1.968 121.881 119.914 -0.001 0.000 2.585 80 V HA 0.418 4.538 4.120 0.000 0.000 0.296 80 V C -0.283 175.831 176.094 0.033 0.000 1.035 80 V CA -0.276 62.025 62.300 0.002 0.000 1.084 80 V CB 0.843 32.666 31.823 0.001 0.000 0.953 80 V HN 0.308 nan 8.190 nan 0.000 0.483 81 V N 7.943 127.882 119.914 0.041 0.000 2.540 81 V HA 0.478 4.598 4.120 0.000 0.000 0.302 81 V C -0.085 176.053 176.094 0.073 0.000 1.035 81 V CA -0.610 61.746 62.300 0.094 0.000 0.873 81 V CB 1.768 33.688 31.823 0.161 0.000 0.992 81 V HN 0.773 nan 8.190 nan 0.000 0.428 82 I N 4.090 124.707 120.570 0.079 0.000 2.325 82 I HA 0.302 4.473 4.170 0.000 0.000 0.291 82 I C 0.533 176.696 176.117 0.077 0.000 1.019 82 I CA -0.021 61.316 61.300 0.062 0.000 1.302 82 I CB 0.847 38.875 38.000 0.047 0.000 1.401 82 I HN 0.481 nan 8.210 nan 0.000 0.485 83 K N 6.713 127.154 120.400 0.067 0.000 2.349 83 K HA 0.377 4.697 4.320 0.000 0.000 0.288 83 K C -0.857 175.783 176.600 0.066 0.000 1.058 83 K CA -0.217 56.115 56.287 0.075 0.000 0.953 83 K CB 0.492 33.034 32.500 0.071 0.000 0.997 83 K HN 0.424 nan 8.250 nan 0.000 0.477 84 I N 6.974 127.585 120.570 0.069 0.000 2.465 84 I HA 0.311 4.481 4.170 0.000 0.000 0.291 84 I C -2.192 173.953 176.117 0.048 0.000 1.014 84 I CA -2.917 58.417 61.300 0.057 0.000 1.093 84 I CB 1.474 39.510 38.000 0.060 0.000 1.267 84 I HN 0.497 nan 8.210 nan 0.000 0.431 85 P HA 0.134 nan 4.420 nan 0.000 0.275 85 P C -0.333 176.976 177.300 0.014 0.000 1.228 85 P CA -0.666 62.445 63.100 0.018 0.000 0.786 85 P CB 0.833 32.544 31.700 0.018 0.000 0.927 86 M N 3.741 123.340 119.600 -0.003 0.000 2.869 86 M HA 0.167 4.647 4.480 0.000 0.000 0.299 86 M C -0.401 175.905 176.300 0.010 0.000 1.508 86 M CA 0.502 55.803 55.300 0.002 0.000 1.551 86 M CB -1.695 30.900 32.600 -0.008 0.000 1.384 86 M HN 0.461 nan 8.290 nan 0.000 0.491 87 T N 2.162 116.724 114.554 0.012 0.000 2.841 87 T HA 0.681 5.031 4.350 0.000 0.000 0.296 87 T C -2.418 172.284 174.700 0.003 0.000 1.166 87 T CA -1.510 60.596 62.100 0.010 0.000 1.007 87 T CB 1.416 70.293 68.868 0.015 0.000 1.253 87 T HN 0.231 nan 8.240 nan 0.000 0.511 88 P HA -0.082 nan 4.420 nan 0.000 0.215 88 P C 0.849 178.132 177.300 -0.029 0.000 1.163 88 P CA 1.352 64.439 63.100 -0.022 0.000 0.894 88 P CB -0.113 31.572 31.700 -0.025 0.000 0.791 89 D N -1.130 119.268 120.400 -0.004 0.000 2.123 89 D HA -0.104 4.536 4.640 0.000 0.000 0.196 89 D C 2.242 178.591 176.300 0.081 0.000 0.992 89 D CA 1.680 55.699 54.000 0.032 0.000 0.833 89 D CB -1.165 39.685 40.800 0.083 0.000 0.954 89 D HN 0.137 nan 8.370 nan 0.000 0.455 90 G N 0.720 109.556 108.800 0.061 0.000 2.440 90 G HA2 -0.218 3.743 3.960 0.000 0.000 0.218 90 G HA3 -0.218 3.743 3.960 0.000 0.000 0.218 90 G C 1.528 176.459 174.900 0.052 0.000 1.154 90 G CA 0.332 45.470 45.100 0.064 0.000 0.767 90 G HN 0.194 nan 8.290 nan 0.000 0.552 91 I N 0.567 121.147 120.570 0.017 0.000 2.353 91 I HA -0.037 4.133 4.170 0.000 0.000 0.248 91 I C 2.560 178.669 176.117 -0.014 0.000 1.119 91 I CA 1.071 62.368 61.300 -0.004 0.000 1.417 91 I CB -0.804 37.179 38.000 -0.027 0.000 1.078 91 I HN 0.191 nan 8.210 nan 0.000 0.421 92 K N 0.941 121.310 120.400 -0.052 0.000 2.063 92 K HA -0.156 4.164 4.320 0.000 0.000 0.208 92 K C 2.218 178.852 176.600 0.057 0.000 1.048 92 K CA 1.640 57.840 56.287 -0.146 0.000 0.928 92 K CB -0.055 32.180 32.500 -0.442 0.000 0.713 92 K HN 0.274 nan 8.250 nan 0.000 0.442 93 A N 0.416 123.378 122.820 0.236 0.000 1.902 93 A HA -0.134 4.186 4.320 0.000 0.000 0.217 93 A C 2.230 179.908 177.584 0.157 0.000 1.181 93 A CA 1.595 53.822 52.037 0.317 0.000 0.623 93 A CB -0.640 18.494 19.000 0.223 0.000 0.818 93 A HN 0.139 nan 8.150 nan 0.000 0.443 94 V N 0.181 120.150 119.914 0.092 0.000 2.343 94 V HA -0.285 3.835 4.120 0.000 0.000 0.247 94 V C 2.530 178.650 176.094 0.043 0.000 1.051 94 V CA 2.390 64.722 62.300 0.054 0.000 1.036 94 V CB -0.644 31.196 31.823 0.029 0.000 0.654 94 V HN 0.623 nan 8.190 nan 0.000 0.451 95 K N -0.277 120.145 120.400 0.037 0.000 2.032 95 K HA -0.204 4.116 4.320 0.000 0.000 0.209 95 K C 2.228 178.857 176.600 0.048 0.000 1.048 95 K CA 2.110 58.410 56.287 0.023 0.000 0.927 95 K CB -0.322 32.178 32.500 -0.001 0.000 0.712 95 K HN 0.536 nan 8.250 nan 0.000 0.441 96 T N 1.856 116.468 114.554 0.098 0.000 2.708 96 T HA -0.121 4.229 4.350 0.000 0.000 0.266 96 T C 1.873 176.611 174.700 0.063 0.000 1.037 96 T CA 1.311 63.476 62.100 0.107 0.000 1.146 96 T CB -0.166 68.818 68.868 0.193 0.000 0.865 96 T HN 0.146 nan 8.240 nan 0.000 0.435 97 L N 0.842 122.101 121.223 0.060 0.000 2.093 97 L HA -0.071 4.269 4.340 0.000 0.000 0.208 97 L C 2.893 179.779 176.870 0.026 0.000 1.085 97 L CA 0.834 55.696 54.840 0.036 0.000 0.755 97 L CB -0.614 41.468 42.059 0.037 0.000 0.904 97 L HN 0.219 nan 8.230 nan 0.000 0.435 98 S N 0.232 115.947 115.700 0.024 0.000 2.359 98 S HA -0.233 4.237 4.470 0.000 0.000 0.224 98 S C 2.212 176.818 174.600 0.010 0.000 1.035 98 S CA 1.370 59.577 58.200 0.011 0.000 1.018 98 S CB -0.400 62.802 63.200 0.003 0.000 0.876 98 S HN 0.513 nan 8.310 nan 0.000 0.448 99 A N 1.256 124.085 122.820 0.015 0.000 2.024 99 A HA -0.126 4.194 4.320 0.000 0.000 0.220 99 A C 1.730 179.322 177.584 0.012 0.000 1.164 99 A CA 1.249 53.294 52.037 0.013 0.000 0.643 99 A CB -0.367 18.644 19.000 0.018 0.000 0.806 99 A HN 0.600 nan 8.150 nan 0.000 0.451 100 E N -1.395 118.814 120.200 0.014 0.000 2.463 100 E HA 0.311 4.661 4.350 0.000 0.000 0.193 100 E C 0.949 177.555 176.600 0.008 0.000 1.041 100 E CA 0.158 56.564 56.400 0.010 0.000 0.879 100 E CB -0.056 29.649 29.700 0.010 0.000 0.997 100 E HN 0.685 nan 8.360 nan 0.000 0.478 101 G N 1.936 110.741 108.800 0.008 0.000 2.153 101 G HA2 -0.302 3.658 3.960 0.000 0.000 0.252 101 G HA3 -0.302 3.658 3.960 0.000 0.000 0.252 101 G C 0.171 175.078 174.900 0.011 0.000 0.994 101 G CA -0.012 45.092 45.100 0.007 0.000 0.698 101 G HN 0.279 nan 8.290 nan 0.000 0.521 102 I N 0.716 121.295 120.570 0.014 0.000 2.325 102 I HA 0.279 4.449 4.170 0.000 0.000 0.291 102 I C 0.695 176.830 176.117 0.029 0.000 1.019 102 I CA -0.584 60.729 61.300 0.021 0.000 1.302 102 I CB 1.044 39.056 38.000 0.019 0.000 1.401 102 I HN -0.012 nan 8.210 nan 0.000 0.485 103 K N 4.543 124.968 120.400 0.041 0.000 2.270 103 K HA 0.388 4.708 4.320 0.000 0.000 0.276 103 K C -0.177 176.476 176.600 0.088 0.000 1.023 103 K CA -0.249 56.073 56.287 0.058 0.000 0.955 103 K CB 0.848 33.402 32.500 0.090 0.000 0.975 103 K HN 0.634 nan 8.250 nan 0.000 0.471 104 T N -0.640 113.973 114.554 0.099 0.000 2.900 104 T HA 0.375 4.725 4.350 0.000 0.000 0.295 104 T C -0.944 173.874 174.700 0.197 0.000 1.044 104 T CA -1.101 61.071 62.100 0.120 0.000 0.995 104 T CB 1.433 70.346 68.868 0.075 0.000 1.072 104 T HN 0.449 nan 8.240 nan 0.000 0.473 105 N N 1.455 120.269 118.700 0.191 0.000 2.540 105 N HA 0.373 5.113 4.740 0.000 0.000 0.275 105 N C -1.226 174.369 175.510 0.143 0.000 1.053 105 N CA -0.625 52.559 53.050 0.223 0.000 0.876 105 N CB 1.271 39.884 38.487 0.211 0.000 1.284 105 N HN 0.582 nan 8.380 nan 0.000 0.518 106 V N 3.104 123.093 119.914 0.125 0.000 2.470 106 V HA 0.355 4.475 4.120 0.000 0.000 0.276 106 V C 0.910 177.052 176.094 0.079 0.000 1.040 106 V CA -0.146 62.203 62.300 0.081 0.000 1.008 106 V CB 0.343 32.200 31.823 0.056 0.000 0.990 106 V HN 0.825 nan 8.190 nan 0.000 0.477 107 T N 1.542 116.134 114.554 0.064 0.000 2.905 107 T HA 0.717 5.067 4.350 0.000 0.000 0.283 107 T C 0.101 174.730 174.700 -0.119 0.000 1.031 107 T CA -0.934 61.216 62.100 0.083 0.000 1.002 107 T CB 1.276 70.249 68.868 0.175 0.000 1.200 107 T HN 0.506 nan 8.240 nan 0.000 0.560 108 L N -1.008 119.931 121.223 -0.473 0.000 3.597 108 L HA -0.112 4.228 4.340 0.000 0.000 0.440 108 L C -0.408 176.079 176.870 -0.639 0.000 1.277 108 L CA -0.308 54.016 54.840 -0.859 0.000 0.852 108 L CB -2.009 39.872 42.059 -0.296 0.000 1.708 108 L HN 0.542 nan 8.230 nan 0.000 0.885 109 V N 0.434 119.946 119.914 -0.670 0.000 2.370 109 V HA 0.303 4.423 4.120 0.000 0.000 0.279 109 V C 0.583 176.290 176.094 -0.644 0.000 1.029 109 V CA 0.173 62.234 62.300 -0.399 0.000 0.870 109 V CB 1.344 33.073 31.823 -0.157 0.000 0.984 109 V HN 0.278 nan 8.190 nan 0.000 0.451 110 F N 2.049 121.981 119.950 -0.029 0.000 2.798 110 F HA 0.297 4.824 4.527 0.000 0.000 0.328 110 F C 0.941 176.742 175.800 0.001 0.000 1.098 110 F CA -0.095 57.901 58.000 -0.007 0.000 1.172 110 F CB 0.809 39.790 39.000 -0.031 0.000 1.072 110 F HN 0.532 nan 8.300 nan 0.000 0.555 111 S N -0.750 115.019 115.700 0.115 0.000 2.556 111 S HA 0.451 4.921 4.470 0.000 0.000 0.271 111 S C -2.419 172.208 174.600 0.046 0.000 1.135 111 S CA -1.287 56.963 58.200 0.082 0.000 0.858 111 S CB 2.197 65.448 63.200 0.085 0.000 1.114 111 S HN -0.214 nan 8.310 nan 0.000 0.468 112 P HA -0.028 nan 4.420 nan 0.000 0.219 112 P C 1.507 178.853 177.300 0.076 0.000 1.146 112 P CA 1.706 64.840 63.100 0.056 0.000 0.808 112 P CB -0.286 31.454 31.700 0.068 0.000 0.779 113 A N 0.350 123.208 122.820 0.063 0.000 1.877 113 A HA -0.232 4.088 4.320 0.000 0.000 0.216 113 A C 2.398 180.005 177.584 0.038 0.000 1.186 113 A CA 1.580 53.649 52.037 0.053 0.000 0.620 113 A CB -1.388 17.637 19.000 0.043 0.000 0.822 113 A HN 0.170 nan 8.150 nan 0.000 0.443 114 Q N -0.693 119.129 119.800 0.036 0.000 2.061 114 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 114 Q C 2.410 178.422 176.000 0.020 0.000 0.984 114 Q CA 1.529 57.346 55.803 0.022 0.000 0.846 114 Q CB -0.416 28.337 28.738 0.026 0.000 0.902 114 Q HN 0.690 nan 8.270 nan 0.000 0.421 115 A N 0.665 123.508 122.820 0.039 0.000 1.972 115 A HA -0.170 4.150 4.320 0.000 0.000 0.219 115 A C 1.989 179.662 177.584 0.148 0.000 1.169 115 A CA 1.068 53.157 52.037 0.087 0.000 0.635 115 A CB -0.571 18.442 19.000 0.020 0.000 0.810 115 A HN 0.314 nan 8.150 nan 0.000 0.446 116 I N -0.391 120.229 120.570 0.083 0.000 2.202 116 I HA -0.243 3.927 4.170 0.000 0.000 0.242 116 I C 2.339 178.328 176.117 -0.213 0.000 1.091 116 I CA 1.061 62.319 61.300 -0.070 0.000 1.368 116 I CB -0.310 37.707 38.000 0.028 0.000 1.058 116 I HN 0.296 nan 8.210 nan 0.000 0.410 117 L N 0.481 121.643 121.223 -0.101 0.000 2.046 117 L HA -0.216 4.124 4.340 0.000 0.000 0.208 117 L C 2.891 179.687 176.870 -0.124 0.000 1.077 117 L CA 1.351 56.128 54.840 -0.105 0.000 0.747 117 L CB -0.860 41.168 42.059 -0.052 0.000 0.896 117 L HN 0.262 nan 8.230 nan 0.000 0.432 118 A N 0.283 123.051 122.820 -0.088 0.000 1.883 118 A HA -0.210 4.110 4.320 0.000 0.000 0.217 118 A C 2.557 180.053 177.584 -0.147 0.000 1.186 118 A CA 1.962 53.961 52.037 -0.064 0.000 0.624 118 A CB -0.737 18.269 19.000 0.009 0.000 0.822 118 A HN 0.411 nan 8.150 nan 0.000 0.444 119 A N -0.393 122.242 122.820 -0.308 0.000 1.902 119 A HA -0.157 4.163 4.320 0.000 0.000 0.217 119 A C 2.124 179.407 177.584 -0.502 0.000 1.181 119 A CA 1.741 53.421 52.037 -0.595 0.000 0.623 119 A CB -0.432 17.637 19.000 -1.551 0.000 0.818 119 A HN 0.497 nan 8.150 nan 0.000 0.443 120 K N -0.369 119.740 120.400 -0.486 0.000 2.147 120 K HA -0.068 4.252 4.320 0.000 0.000 0.205 120 K C 2.104 178.622 176.600 -0.138 0.000 1.049 120 K CA 1.118 57.253 56.287 -0.253 0.000 0.936 120 K CB -0.308 32.076 32.500 -0.193 0.000 0.722 120 K HN 0.454 nan 8.250 nan 0.000 0.446 121 A N 0.407 123.151 122.820 -0.126 0.000 2.119 121 A HA 0.079 4.399 4.320 0.000 0.000 0.217 121 A C 1.370 178.920 177.584 -0.057 0.000 1.153 121 A CA 1.261 53.254 52.037 -0.073 0.000 0.692 121 A CB -0.199 18.768 19.000 -0.056 0.000 0.799 121 A HN 0.439 nan 8.150 nan 0.000 0.458 122 G N -2.214 106.539 108.800 -0.078 0.000 2.135 122 G HA2 0.207 4.167 3.960 0.000 0.000 0.183 122 G HA3 0.207 4.167 3.960 0.000 0.000 0.183 122 G C 0.303 175.174 174.900 -0.047 0.000 1.004 122 G CA 0.092 45.158 45.100 -0.056 0.000 0.677 122 G HN 1.486 nan 8.290 nan 0.000 0.512 123 A N -0.153 122.639 122.820 -0.047 0.000 2.531 123 A HA 0.609 4.929 4.320 0.000 0.000 0.236 123 A C 1.630 179.188 177.584 -0.044 0.000 1.062 123 A CA 1.563 53.592 52.037 -0.014 0.000 0.760 123 A CB 0.260 19.272 19.000 0.019 0.000 0.995 123 A HN 0.766 nan 8.150 nan 0.000 0.501 124 T N 0.846 115.361 114.554 -0.066 0.000 2.812 124 T HA 0.069 4.419 4.350 0.000 0.000 0.264 124 T C -0.183 174.267 174.700 -0.417 0.000 1.042 124 T CA 1.681 63.615 62.100 -0.275 0.000 1.140 124 T CB -0.301 68.380 68.868 -0.312 0.000 0.870 124 T HN 0.579 nan 8.240 nan 0.000 0.445 125 Y N -0.202 120.149 120.300 0.086 0.000 2.553 125 Y HA 0.576 5.127 4.550 0.000 0.000 0.347 125 Y C -0.533 175.419 175.900 0.085 0.000 1.019 125 Y CA -1.893 56.264 58.100 0.095 0.000 1.032 125 Y CB 1.641 40.162 38.460 0.102 0.000 1.284 125 Y HN -0.174 nan 8.280 nan 0.000 0.466 126 V N -0.957 119.105 119.914 0.247 0.000 2.769 126 V HA 0.770 4.890 4.120 0.000 0.000 0.312 126 V C -0.586 175.557 176.094 0.082 0.000 1.061 126 V CA -1.003 61.380 62.300 0.138 0.000 0.931 126 V CB 1.771 33.645 31.823 0.086 0.000 1.010 126 V HN 0.734 nan 8.190 nan 0.000 0.433 127 S N 4.121 119.861 115.700 0.067 0.000 2.532 127 S HA 0.499 4.969 4.470 0.000 0.000 0.256 127 S C -2.762 171.884 174.600 0.076 0.000 1.298 127 S CA -0.930 57.298 58.200 0.047 0.000 1.166 127 S CB 0.905 64.162 63.200 0.095 0.000 1.022 127 S HN 0.717 nan 8.310 nan 0.000 0.480 128 P HA 0.217 nan 4.420 nan 0.000 0.271 128 P C -0.785 176.506 177.300 -0.015 0.000 1.220 128 P CA -0.321 62.750 63.100 -0.050 0.000 0.768 128 P CB 0.162 31.800 31.700 -0.103 0.000 0.848 129 F N 3.138 122.845 119.950 -0.405 0.000 2.406 129 F HA 0.075 4.602 4.527 -0.000 0.000 0.358 129 F C 1.518 177.240 175.800 -0.130 0.000 1.161 129 F CA -0.199 57.630 58.000 -0.286 0.000 1.185 129 F CB -0.310 38.446 39.000 -0.408 0.000 1.421 129 F HN 0.088 nan 8.300 nan 0.000 0.576 130 V N 2.840 122.691 119.914 -0.105 0.000 2.244 130 V HA -0.213 3.907 4.120 0.000 0.000 0.244 130 V C 2.407 178.455 176.094 -0.076 0.000 1.042 130 V CA 2.409 64.611 62.300 -0.165 0.000 1.006 130 V CB -1.007 30.543 31.823 -0.456 0.000 0.641 130 V HN 0.835 nan 8.190 nan 0.000 0.446 131 G N -0.691 108.059 108.800 -0.084 0.000 2.442 131 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 131 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 131 G C 1.760 176.766 174.900 0.176 0.000 1.141 131 G CA 0.731 45.915 45.100 0.139 0.000 0.763 131 G HN 0.400 nan 8.290 nan 0.000 0.554 132 R N -0.925 119.707 120.500 0.220 0.000 2.092 132 R HA 0.091 4.431 4.340 0.000 0.000 0.231 132 R C 2.655 179.092 176.300 0.229 0.000 1.119 132 R CA 0.974 57.237 56.100 0.272 0.000 0.970 132 R CB -0.228 30.359 30.300 0.479 0.000 0.864 132 R HN 0.275 nan 8.270 nan 0.000 0.440 133 M N 0.528 120.283 119.600 0.259 0.000 2.175 133 M HA -0.123 4.357 4.480 0.000 0.000 0.264 133 M C 1.252 177.632 176.300 0.133 0.000 1.063 133 M CA 1.458 56.874 55.300 0.193 0.000 1.119 133 M CB -0.628 32.097 32.600 0.209 0.000 1.377 133 M HN -0.011 nan 8.290 nan 0.000 0.415 134 D N 0.885 121.370 120.400 0.142 0.000 2.123 134 D HA -0.163 4.477 4.640 0.000 0.000 0.196 134 D C 1.358 177.730 176.300 0.119 0.000 0.992 134 D CA 1.296 55.383 54.000 0.146 0.000 0.833 134 D CB -0.266 40.671 40.800 0.228 0.000 0.954 134 D HN 0.301 nan 8.370 nan 0.000 0.455 135 D N -0.537 119.935 120.400 0.119 0.000 2.312 135 D HA -0.004 4.636 4.640 0.000 0.000 0.211 135 D C 1.765 178.102 176.300 0.062 0.000 0.964 135 D CA 0.151 54.205 54.000 0.089 0.000 0.877 135 D CB -0.036 40.821 40.800 0.094 0.000 0.924 135 D HN 0.243 nan 8.370 nan 0.000 0.515 136 L N 0.354 121.613 121.223 0.060 0.000 2.610 136 L HA -0.017 4.323 4.340 0.000 0.000 0.232 136 L C 0.722 177.615 176.870 0.037 0.000 1.149 136 L CA 0.468 55.330 54.840 0.036 0.000 0.872 136 L CB -0.545 41.529 42.059 0.025 0.000 0.992 136 L HN 0.047 nan 8.230 nan 0.000 0.447 137 S N -1.763 113.967 115.700 0.050 0.000 3.521 137 S HA -0.296 4.174 4.470 0.000 0.000 0.328 137 S C 0.430 175.057 174.600 0.044 0.000 1.165 137 S CA 1.461 59.689 58.200 0.047 0.000 0.941 137 S CB -2.604 60.616 63.200 0.034 0.000 0.951 137 S HN 0.738 nan 8.310 nan 0.000 0.539 138 N N 1.402 120.132 118.700 0.051 0.000 2.270 138 N HA 0.163 4.903 4.740 0.000 0.000 0.198 138 N C -0.572 174.973 175.510 0.058 0.000 1.117 138 N CA 0.163 53.242 53.050 0.049 0.000 0.845 138 N CB 0.225 38.740 38.487 0.047 0.000 0.980 138 N HN 0.535 nan 8.380 nan 0.000 0.486 139 D N -0.000 120.440 120.400 0.067 0.000 4.161 139 D HA -0.105 4.535 4.640 0.000 0.000 0.246 139 D C 0.920 177.259 176.300 0.066 0.000 1.064 139 D CA 0.489 54.530 54.000 0.069 0.000 1.187 139 D CB -0.946 39.886 40.800 0.054 0.000 0.871 139 D HN 0.438 nan 8.370 nan 0.000 0.413 140 G N 2.244 111.088 108.800 0.074 0.000 2.448 140 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 140 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 140 G C 1.466 176.363 174.900 -0.006 0.000 1.135 140 G CA 1.020 46.146 45.100 0.043 0.000 0.784 140 G HN 0.471 nan 8.290 nan 0.000 0.543 141 M N 0.034 119.638 119.600 0.008 0.000 2.319 141 M HA 0.206 4.686 4.480 0.000 0.000 0.265 141 M C 2.316 178.619 176.300 0.004 0.000 1.068 141 M CA 0.955 56.251 55.300 -0.005 0.000 1.118 141 M CB -0.129 32.498 32.600 0.044 0.000 1.395 141 M HN 0.219 nan 8.290 nan 0.000 0.435 142 R N -0.476 120.036 120.500 0.021 0.000 2.066 142 R HA -0.156 4.184 4.340 0.000 0.000 0.232 142 R C 2.273 178.581 176.300 0.012 0.000 1.131 142 R CA 1.713 57.824 56.100 0.020 0.000 0.955 142 R CB -0.348 29.970 30.300 0.029 0.000 0.851 142 R HN 0.404 nan 8.270 nan 0.000 0.432 143 M N 0.712 120.321 119.600 0.016 0.000 2.117 143 M HA -0.162 4.318 4.480 0.000 0.000 0.262 143 M C 1.996 178.286 176.300 -0.017 0.000 1.065 143 M CA 1.476 56.784 55.300 0.014 0.000 1.114 143 M CB -0.311 32.310 32.600 0.035 0.000 1.361 143 M HN 0.311 nan 8.290 nan 0.000 0.408 144 L N 0.691 121.892 121.223 -0.037 0.000 2.046 144 L HA 0.000 4.340 4.340 0.000 0.000 0.208 144 L C 2.335 179.168 176.870 -0.062 0.000 1.077 144 L CA 2.240 57.037 54.840 -0.071 0.000 0.747 144 L CB -1.296 40.710 42.059 -0.089 0.000 0.896 144 L HN 0.361 nan 8.230 nan 0.000 0.432 145 G N -1.285 107.495 108.800 -0.034 0.000 2.432 145 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 145 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 145 G C 1.440 176.334 174.900 -0.011 0.000 1.135 145 G CA 0.820 45.908 45.100 -0.020 0.000 0.767 145 G HN 0.535 nan 8.290 nan 0.000 0.550 146 E N -0.121 120.077 120.200 -0.003 0.000 2.072 146 E HA -0.013 4.337 4.350 0.000 0.000 0.190 146 E C 2.480 179.093 176.600 0.021 0.000 0.982 146 E CA 0.442 56.853 56.400 0.018 0.000 0.803 146 E CB -0.087 29.630 29.700 0.029 0.000 0.755 146 E HN 0.483 nan 8.360 nan 0.000 0.453 147 I N 0.594 121.145 120.570 -0.032 0.000 2.252 147 I HA -0.237 3.933 4.170 0.000 0.000 0.245 147 I C 2.341 178.374 176.117 -0.140 0.000 1.102 147 I CA 0.658 61.891 61.300 -0.112 0.000 1.385 147 I CB -0.162 37.694 38.000 -0.240 0.000 1.064 147 I HN -0.024 nan 8.210 nan 0.000 0.414 148 V N 0.766 120.616 119.914 -0.108 0.000 2.332 148 V HA -0.311 3.809 4.120 0.000 0.000 0.248 148 V C 2.548 178.669 176.094 0.045 0.000 1.055 148 V CA 2.213 64.489 62.300 -0.041 0.000 1.038 148 V CB -0.588 31.212 31.823 -0.039 0.000 0.651 148 V HN 0.422 nan 8.190 nan 0.000 0.450 149 E N 0.332 120.554 120.200 0.037 0.000 2.051 149 E HA -0.199 4.151 4.350 0.000 0.000 0.192 149 E C 1.942 178.588 176.600 0.078 0.000 0.991 149 E CA 1.692 58.116 56.400 0.040 0.000 0.799 149 E CB -0.370 29.345 29.700 0.025 0.000 0.748 149 E HN 0.604 nan 8.360 nan 0.000 0.449 150 I N -0.354 120.316 120.570 0.167 0.000 2.226 150 I HA -0.268 3.902 4.170 0.000 0.000 0.245 150 I C 1.774 178.153 176.117 0.437 0.000 1.100 150 I CA 0.981 62.463 61.300 0.303 0.000 1.374 150 I CB -0.271 37.988 38.000 0.432 0.000 1.057 150 I HN 0.183 nan 8.210 nan 0.000 0.413 151 Y N 1.154 121.590 120.300 0.226 0.000 2.293 151 Y HA -0.169 4.381 4.550 0.000 0.000 0.291 151 Y C 2.427 178.358 175.900 0.052 0.000 1.137 151 Y CA 0.753 59.011 58.100 0.262 0.000 1.202 151 Y CB -0.930 37.692 38.460 0.270 0.000 0.990 151 Y HN 0.257 nan 8.280 nan 0.000 0.537 152 N N 0.186 118.981 118.700 0.159 0.000 2.188 152 N HA -0.146 4.594 4.740 0.000 0.000 0.184 152 N C 1.368 176.815 175.510 -0.105 0.000 1.018 152 N CA 1.099 54.161 53.050 0.021 0.000 0.858 152 N CB -0.496 37.994 38.487 0.006 0.000 0.989 152 N HN 0.331 nan 8.380 nan 0.000 0.426 153 N N -0.003 118.574 118.700 -0.206 0.000 2.223 153 N HA -0.114 4.626 4.740 0.000 0.000 0.185 153 N C 0.771 175.887 175.510 -0.657 0.000 1.016 153 N CA 1.013 53.773 53.050 -0.483 0.000 0.863 153 N CB -0.214 37.821 38.487 -0.754 0.000 0.983 153 N HN 0.424 nan 8.380 nan 0.000 0.429 154 Y N -1.151 118.968 120.300 -0.302 0.000 2.445 154 Y HA 0.362 4.912 4.550 -0.000 0.000 0.247 154 Y C 1.442 177.017 175.900 -0.540 0.000 1.129 154 Y CA -0.249 57.528 58.100 -0.538 0.000 1.251 154 Y CB 0.046 37.865 38.460 -1.068 0.000 1.176 154 Y HN -0.016 nan 8.280 nan 0.000 0.522 155 G N 1.051 109.705 108.800 -0.243 0.000 2.356 155 G HA2 -0.337 3.623 3.960 0.000 0.000 0.296 155 G HA3 -0.337 3.623 3.960 0.000 0.000 0.296 155 G C -0.208 174.612 174.900 -0.134 0.000 1.022 155 G CA -0.190 44.832 45.100 -0.130 0.000 0.961 155 G HN 0.150 nan 8.290 nan 0.000 0.510 156 F N 0.309 120.206 119.950 -0.087 0.000 2.629 156 F HA 0.148 4.675 4.527 0.000 0.000 0.377 156 F C 1.895 177.616 175.800 -0.131 0.000 1.101 156 F CA 0.158 58.032 58.000 -0.210 0.000 1.301 156 F CB 0.594 39.250 39.000 -0.573 0.000 1.062 156 F HN 0.222 nan 8.300 nan 0.000 0.583 157 E N 0.407 120.664 120.200 0.095 0.000 2.204 157 E HA -0.090 4.260 4.350 0.000 0.000 0.194 157 E C 0.709 177.326 176.600 0.028 0.000 0.989 157 E CA 0.586 57.011 56.400 0.041 0.000 0.824 157 E CB -0.915 28.790 29.700 0.008 0.000 0.756 157 E HN 0.528 nan 8.360 nan 0.000 0.477 158 T N 2.810 117.377 114.554 0.021 0.000 2.905 158 T HA -0.000 4.350 4.350 0.000 0.000 0.299 158 T C 0.288 175.111 174.700 0.205 0.000 1.024 158 T CA 0.621 62.753 62.100 0.054 0.000 1.151 158 T CB 0.518 69.420 68.868 0.055 0.000 0.987 158 T HN 0.044 nan 8.240 nan 0.000 0.535 159 E N 1.938 122.226 120.200 0.147 0.000 2.191 159 E HA 0.394 4.744 4.350 0.000 0.000 0.274 159 E C -0.277 176.484 176.600 0.269 0.000 0.948 159 E CA -0.658 55.877 56.400 0.225 0.000 0.802 159 E CB 1.583 31.410 29.700 0.211 0.000 1.137 159 E HN 0.512 nan 8.360 nan 0.000 0.397 160 I N 3.583 124.246 120.570 0.155 0.000 2.342 160 I HA 0.206 4.376 4.170 0.000 0.000 0.291 160 I C -0.162 175.942 176.117 -0.020 0.000 1.010 160 I CA -0.286 61.028 61.300 0.024 0.000 1.308 160 I CB 0.627 38.563 38.000 -0.107 0.000 1.400 160 I HN 0.312 nan 8.210 nan 0.000 0.488 161 I N 6.542 127.083 120.570 -0.049 0.000 2.306 161 I HA 0.311 4.481 4.170 0.000 0.000 0.288 161 I C 0.638 176.661 176.117 -0.156 0.000 1.036 161 I CA -0.462 60.742 61.300 -0.160 0.000 1.221 161 I CB 1.173 39.064 38.000 -0.182 0.000 1.385 161 I HN 0.622 nan 8.210 nan 0.000 0.472 162 A N 5.758 128.474 122.820 -0.173 0.000 2.505 162 A HA 0.548 4.868 4.320 0.000 0.000 0.271 162 A C 0.470 177.920 177.584 -0.222 0.000 1.112 162 A CA 0.153 52.078 52.037 -0.186 0.000 0.781 162 A CB -0.207 18.690 19.000 -0.171 0.000 1.059 162 A HN 0.816 nan 8.150 nan 0.000 0.508 163 A N 2.333 124.985 122.820 -0.279 0.000 2.347 163 A HA 0.793 5.113 4.320 0.000 0.000 0.301 163 A C 0.916 178.213 177.584 -0.477 0.000 1.163 163 A CA 0.144 51.939 52.037 -0.402 0.000 0.860 163 A CB 0.504 19.162 19.000 -0.570 0.000 1.367 163 A HN 2.309 nan 8.150 nan 0.000 0.461 164 S N -1.188 114.177 115.700 -0.558 0.000 3.631 164 S HA -0.143 4.327 4.470 0.000 0.000 0.366 164 S C -0.114 174.365 174.600 -0.201 0.000 0.993 164 S CA 0.735 58.716 58.200 -0.366 0.000 1.167 164 S CB -1.898 61.098 63.200 -0.339 0.000 0.909 164 S HN 0.594 nan 8.310 nan 0.000 0.478 165 I N 2.220 122.694 120.570 -0.161 0.000 2.342 165 I HA 0.334 4.504 4.170 0.000 0.000 0.291 165 I C 1.491 177.614 176.117 0.011 0.000 1.010 165 I CA -0.617 60.649 61.300 -0.057 0.000 1.308 165 I CB 0.870 38.814 38.000 -0.092 0.000 1.400 165 I HN 0.335 nan 8.210 nan 0.000 0.488 166 R N 5.120 125.644 120.500 0.040 0.000 2.369 166 R HA 0.231 4.571 4.340 0.000 0.000 0.210 166 R C 0.083 176.340 176.300 -0.073 0.000 0.881 166 R CA 0.163 56.242 56.100 -0.036 0.000 1.031 166 R CB 0.561 30.883 30.300 0.038 0.000 1.184 166 R HN 0.737 nan 8.270 nan 0.000 0.581 167 H N -2.622 116.420 119.070 -0.047 0.000 2.967 167 H HA 0.253 4.809 4.556 0.000 0.000 0.318 167 H C -2.706 172.586 175.328 -0.060 0.000 1.375 167 H CA -1.738 54.256 56.048 -0.089 0.000 1.132 167 H CB 1.803 31.465 29.762 -0.166 0.000 1.848 167 H HN -0.390 nan 8.280 nan 0.000 0.524 168 P HA -0.118 nan 4.420 nan 0.000 0.218 168 P C 1.735 179.110 177.300 0.125 0.000 1.148 168 P CA 1.322 64.475 63.100 0.088 0.000 0.822 168 P CB 0.172 31.903 31.700 0.052 0.000 0.784 169 M N -2.060 117.684 119.600 0.241 0.000 2.229 169 M HA -0.143 4.337 4.480 0.000 0.000 0.264 169 M C 1.997 178.423 176.300 0.210 0.000 1.063 169 M CA 1.628 57.041 55.300 0.188 0.000 1.114 169 M CB -1.872 30.798 32.600 0.117 0.000 1.387 169 M HN 0.205 nan 8.290 nan 0.000 0.420 170 H N -0.827 118.296 119.070 0.088 0.000 2.319 170 H HA -0.130 4.426 4.556 0.000 0.000 0.297 170 H C 2.163 177.452 175.328 -0.065 0.000 1.097 170 H CA 1.353 57.344 56.048 -0.095 0.000 1.285 170 H CB 0.265 29.814 29.762 -0.356 0.000 1.368 170 H HN 0.115 nan 8.280 nan 0.000 0.495 171 V N 0.060 120.020 119.914 0.077 0.000 2.307 171 V HA -0.219 3.901 4.120 0.000 0.000 0.245 171 V C 2.435 178.536 176.094 0.012 0.000 1.045 171 V CA 1.368 63.678 62.300 0.017 0.000 1.024 171 V CB -0.349 31.475 31.823 0.002 0.000 0.651 171 V HN 0.241 nan 8.190 nan 0.000 0.449 172 V N -0.172 119.760 119.914 0.029 0.000 2.307 172 V HA -0.254 3.866 4.120 0.000 0.000 0.245 172 V C 2.434 178.540 176.094 0.019 0.000 1.045 172 V CA 2.081 64.390 62.300 0.016 0.000 1.024 172 V CB -0.584 31.252 31.823 0.021 0.000 0.651 172 V HN 0.605 nan 8.190 nan 0.000 0.449 173 E N 0.058 120.284 120.200 0.043 0.000 2.110 173 E HA -0.183 4.167 4.350 0.000 0.000 0.193 173 E C 2.314 178.920 176.600 0.010 0.000 0.988 173 E CA 1.234 57.656 56.400 0.036 0.000 0.804 173 E CB -0.312 29.429 29.700 0.068 0.000 0.745 173 E HN 0.602 nan 8.360 nan 0.000 0.458 174 A N 1.454 124.274 122.820 -0.001 0.000 1.902 174 A HA -0.129 4.192 4.320 0.000 0.000 0.217 174 A C 2.380 179.947 177.584 -0.029 0.000 1.181 174 A CA 1.690 53.708 52.037 -0.031 0.000 0.623 174 A CB -0.592 18.374 19.000 -0.057 0.000 0.818 174 A HN 0.298 nan 8.150 nan 0.000 0.443 175 A N -0.439 122.367 122.820 -0.023 0.000 1.930 175 A HA -0.000 4.320 4.320 0.000 0.000 0.217 175 A C 2.134 179.706 177.584 -0.019 0.000 1.175 175 A CA 1.413 53.435 52.037 -0.024 0.000 0.627 175 A CB -0.555 18.430 19.000 -0.025 0.000 0.815 175 A HN 0.462 nan 8.150 nan 0.000 0.443 176 L N -0.443 120.772 121.223 -0.013 0.000 2.201 176 L HA -0.159 4.181 4.340 0.000 0.000 0.212 176 L C 2.747 179.610 176.870 -0.012 0.000 1.105 176 L CA 1.570 56.404 54.840 -0.011 0.000 0.775 176 L CB -0.374 41.682 42.059 -0.005 0.000 0.913 176 L HN 0.694 nan 8.230 nan 0.000 0.440 177 M N -2.059 117.533 119.600 -0.013 0.000 2.556 177 M HA 0.341 4.821 4.480 0.000 0.000 0.245 177 M C 1.135 177.425 176.300 -0.015 0.000 1.128 177 M CA 0.984 56.276 55.300 -0.014 0.000 1.069 177 M CB 0.221 32.811 32.600 -0.015 0.000 1.469 177 M HN 0.083 nan 8.290 nan 0.000 0.494 178 G N 1.939 110.728 108.800 -0.018 0.000 2.204 178 G HA2 -0.154 3.806 3.960 0.000 0.000 0.244 178 G HA3 -0.154 3.806 3.960 0.000 0.000 0.244 178 G C -0.179 174.713 174.900 -0.013 0.000 1.062 178 G CA -0.040 45.051 45.100 -0.015 0.000 0.798 178 G HN 0.397 nan 8.290 nan 0.000 0.496 179 V N 0.468 120.365 119.914 -0.028 0.000 2.872 179 V HA 0.100 4.220 4.120 0.000 0.000 0.307 179 V C 1.684 177.762 176.094 -0.027 0.000 1.072 179 V CA 0.571 62.848 62.300 -0.038 0.000 1.148 179 V CB 0.864 32.645 31.823 -0.069 0.000 0.954 179 V HN 0.394 nan 8.190 nan 0.000 0.490 180 D N 2.200 122.593 120.400 -0.012 0.000 2.097 180 D HA 0.025 4.665 4.640 0.000 0.000 0.197 180 D C 0.351 176.620 176.300 -0.053 0.000 0.984 180 D CA 1.728 55.735 54.000 0.012 0.000 0.826 180 D CB 0.331 41.168 40.800 0.062 0.000 0.973 180 D HN 0.439 nan 8.370 nan 0.000 0.460 181 I N 0.024 120.512 120.570 -0.137 0.000 2.722 181 I HA 0.162 4.332 4.170 0.000 0.000 0.295 181 I C -0.794 175.161 176.117 -0.269 0.000 1.161 181 I CA -1.094 60.027 61.300 -0.299 0.000 1.032 181 I CB 3.010 40.646 38.000 -0.607 0.000 1.244 181 I HN -0.293 nan 8.210 nan 0.000 0.421 182 V N 0.990 120.753 119.914 -0.251 0.000 2.487 182 V HA 0.669 4.789 4.120 0.000 0.000 0.298 182 V C -0.399 175.594 176.094 -0.168 0.000 1.028 182 V CA -0.262 61.928 62.300 -0.183 0.000 0.860 182 V CB 1.463 33.221 31.823 -0.107 0.000 0.991 182 V HN 0.804 nan 8.190 nan 0.000 0.427 183 T N 8.110 122.578 114.554 -0.143 0.000 2.767 183 T HA 0.746 5.096 4.350 0.000 0.000 0.284 183 T C -0.437 174.247 174.700 -0.027 0.000 0.973 183 T CA -0.528 61.555 62.100 -0.029 0.000 0.996 183 T CB 0.582 69.450 68.868 -0.000 0.000 0.927 183 T HN 1.093 nan 8.240 nan 0.000 0.456 184 M N 4.216 123.836 119.600 0.034 0.000 2.531 184 M HA 0.673 5.153 4.480 0.000 0.000 0.286 184 M C -3.039 173.307 176.300 0.077 0.000 1.232 184 M CA -2.473 52.846 55.300 0.031 0.000 0.877 184 M CB 1.927 34.548 32.600 0.035 0.000 1.726 184 M HN 0.195 nan 8.290 nan 0.000 0.463 185 P HA 0.055 nan 4.420 nan 0.000 0.268 185 P C 0.107 177.514 177.300 0.179 0.000 1.208 185 P CA -0.074 63.096 63.100 0.117 0.000 0.777 185 P CB 0.282 32.033 31.700 0.085 0.000 0.875 186 F N 3.240 123.236 119.950 0.077 0.000 2.126 186 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 186 F C 2.173 178.043 175.800 0.116 0.000 1.096 186 F CA 2.105 60.173 58.000 0.113 0.000 1.255 186 F CB -1.012 38.045 39.000 0.095 0.000 0.997 186 F HN 0.367 nan 8.300 nan 0.000 0.479 187 A N -0.101 122.732 122.820 0.022 0.000 1.917 187 A HA -0.189 4.131 4.320 0.000 0.000 0.219 187 A C 2.332 179.869 177.584 -0.079 0.000 1.182 187 A CA 2.290 54.286 52.037 -0.069 0.000 0.633 187 A CB -1.443 17.575 19.000 0.030 0.000 0.819 187 A HN 0.293 nan 8.150 nan 0.000 0.448 188 V N -0.512 119.392 119.914 -0.017 0.000 2.307 188 V HA -0.212 3.908 4.120 0.000 0.000 0.245 188 V C 2.450 178.536 176.094 -0.013 0.000 1.045 188 V CA 1.803 64.101 62.300 -0.003 0.000 1.024 188 V CB -0.852 30.981 31.823 0.017 0.000 0.651 188 V HN 0.572 nan 8.190 nan 0.000 0.449 189 L N 0.531 121.750 121.223 -0.007 0.000 2.012 189 L HA -0.218 4.123 4.340 0.000 0.000 0.210 189 L C 2.447 179.351 176.870 0.056 0.000 1.073 189 L CA 2.041 56.907 54.840 0.042 0.000 0.748 189 L CB -0.765 41.388 42.059 0.156 0.000 0.891 189 L HN 0.389 nan 8.230 nan 0.000 0.431 190 E N -0.766 119.337 120.200 -0.163 0.000 2.097 190 E HA -0.257 4.093 4.350 0.000 0.000 0.196 190 E C 2.153 178.753 176.600 -0.000 0.000 1.000 190 E CA 1.243 57.527 56.400 -0.192 0.000 0.804 190 E CB -0.156 29.315 29.700 -0.381 0.000 0.740 190 E HN 0.407 nan 8.360 nan 0.000 0.454 191 K N 0.635 121.024 120.400 -0.019 0.000 2.103 191 K HA -0.140 4.180 4.320 0.000 0.000 0.207 191 K C 2.205 178.826 176.600 0.035 0.000 1.048 191 K CA 0.854 57.144 56.287 0.005 0.000 0.930 191 K CB -0.272 32.225 32.500 -0.004 0.000 0.716 191 K HN 0.225 nan 8.250 nan 0.000 0.444 192 L N -0.318 120.921 121.223 0.026 0.000 2.191 192 L HA -0.160 4.180 4.340 0.000 0.000 0.212 192 L C 2.186 178.987 176.870 -0.116 0.000 1.103 192 L CA 0.964 55.768 54.840 -0.059 0.000 0.769 192 L CB -0.540 41.438 42.059 -0.136 0.000 0.908 192 L HN 0.020 nan 8.230 nan 0.000 0.438 193 F N 0.214 120.062 119.950 -0.170 0.000 2.234 193 F HA -0.122 4.405 4.527 0.000 0.000 0.299 193 F C 1.558 177.301 175.800 -0.095 0.000 1.087 193 F CA 0.669 58.560 58.000 -0.182 0.000 1.340 193 F CB -0.420 38.417 39.000 -0.272 0.000 1.031 193 F HN -0.221 nan 8.300 nan 0.000 0.500 194 K N -0.336 120.134 120.400 0.116 0.000 2.172 194 K HA 0.356 4.676 4.320 0.000 0.000 0.276 194 K C -0.714 175.949 176.600 0.105 0.000 1.013 194 K CA -0.521 55.814 56.287 0.081 0.000 0.913 194 K CB 1.178 33.696 32.500 0.030 0.000 1.055 194 K HN 0.156 nan 8.250 nan 0.000 0.461 195 H N 2.121 121.188 119.070 -0.004 0.000 3.086 195 H HA 0.218 4.774 4.556 0.000 0.000 0.353 195 H C -2.316 173.007 175.328 -0.009 0.000 1.134 195 H CA -1.840 54.200 56.048 -0.012 0.000 1.248 195 H CB 2.709 32.460 29.762 -0.018 0.000 1.878 195 H HN 0.355 nan 8.280 nan 0.000 0.527 196 P HA -0.120 nan 4.420 nan 0.000 0.218 196 P C 1.547 178.890 177.300 0.072 0.000 1.149 196 P CA 0.967 64.027 63.100 -0.065 0.000 0.817 196 P CB 0.400 32.011 31.700 -0.148 0.000 0.785 197 M N -1.026 118.732 119.600 0.263 0.000 2.319 197 M HA -0.036 4.444 4.480 0.000 0.000 0.265 197 M C 1.878 178.249 176.300 0.119 0.000 1.068 197 M CA 1.424 56.843 55.300 0.198 0.000 1.118 197 M CB -1.829 30.902 32.600 0.218 0.000 1.395 197 M HN -0.037 nan 8.290 nan 0.000 0.435 198 T N 0.880 115.519 114.554 0.142 0.000 2.708 198 T HA -0.139 4.211 4.350 0.000 0.000 0.266 198 T C 1.367 176.098 174.700 0.052 0.000 1.037 198 T CA 1.477 63.619 62.100 0.070 0.000 1.146 198 T CB -0.237 68.677 68.868 0.077 0.000 0.865 198 T HN 0.309 nan 8.240 nan 0.000 0.435 199 D N 1.136 121.569 120.400 0.054 0.000 2.117 199 D HA -0.006 4.634 4.640 0.000 0.000 0.197 199 D C 2.177 178.492 176.300 0.026 0.000 0.987 199 D CA 0.734 54.753 54.000 0.032 0.000 0.829 199 D CB -0.339 40.473 40.800 0.021 0.000 0.961 199 D HN 0.315 nan 8.370 nan 0.000 0.460 200 L N 0.616 121.857 121.223 0.030 0.000 2.056 200 L HA -0.059 4.281 4.340 0.000 0.000 0.207 200 L C 2.614 179.496 176.870 0.020 0.000 1.078 200 L CA 1.294 56.148 54.840 0.022 0.000 0.749 200 L CB -0.728 41.346 42.059 0.025 0.000 0.901 200 L HN 0.081 nan 8.230 nan 0.000 0.433 201 G N 0.334 109.147 108.800 0.023 0.000 2.440 201 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 201 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 201 G C 1.593 176.501 174.900 0.014 0.000 1.154 201 G CA 0.671 45.781 45.100 0.016 0.000 0.767 201 G HN 0.270 nan 8.290 nan 0.000 0.552 202 I N 0.481 121.062 120.570 0.017 0.000 2.226 202 I HA -0.140 4.030 4.170 0.000 0.000 0.245 202 I C 2.777 178.902 176.117 0.013 0.000 1.100 202 I CA 1.203 62.513 61.300 0.016 0.000 1.374 202 I CB -0.242 37.770 38.000 0.019 0.000 1.057 202 I HN 0.279 nan 8.210 nan 0.000 0.413 203 E N 0.105 120.313 120.200 0.013 0.000 2.077 203 E HA -0.213 4.137 4.350 0.000 0.000 0.193 203 E C 2.317 178.923 176.600 0.009 0.000 0.989 203 E CA 0.856 57.262 56.400 0.010 0.000 0.800 203 E CB -0.139 29.567 29.700 0.010 0.000 0.746 203 E HN 0.145 nan 8.360 nan 0.000 0.452 204 R N -0.587 119.919 120.500 0.009 0.000 2.328 204 R HA -0.101 4.239 4.340 0.000 0.000 0.207 204 R C 2.042 178.346 176.300 0.007 0.000 1.056 204 R CA 0.995 57.099 56.100 0.007 0.000 1.016 204 R CB -1.866 28.438 30.300 0.007 0.000 0.872 204 R HN 0.419 nan 8.270 nan 0.000 0.471 205 F N 0.181 120.136 119.950 0.008 0.000 1.997 205 F HA 0.020 4.547 4.527 0.000 0.000 0.296 205 F C 1.638 177.442 175.800 0.007 0.000 1.160 205 F CA 1.440 59.445 58.000 0.008 0.000 1.176 205 F CB -1.048 nan 39.000 nan 0.000 0.964 205 F HN 0.234 nan 8.300 nan 0.000 0.484 206 M N 0.000 119.605 119.600 0.008 0.000 2.572 206 M HA 0.000 4.480 4.480 0.000 0.000 0.227 206 M CA 0.000 55.304 55.300 0.007 0.000 0.988 206 M CB 0.000 32.604 32.600 0.007 0.000 1.302 206 M HN 0.000 nan 8.290 nan 0.000 0.411