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 3k4u_1_A DATA FIRST_RESID 1 DATA SEQUENCE LRGELRVGLE PGYLPFEXKD KKGNVIGFDV DLAREXAKAX GVKLKLVPTS DATA SEQUENCE WDGLIPGLVT EKFDIIISGX TISQERNLRV NFVEPYIVVG QSLLVKKGLE DATA SEQUENCE KGVKSYKDLD KPELTLVTKF GVSAEYAAKR LFKNAKLKTY DTEAEAVQEV DATA SEQUENCE LNGKADXFIF DLPFNVAFXA QKGQGYLVHL DTSLTYEPLG WAIKKGDPDF DATA SEQUENCE LNWLNHFLAQ IKHDGSYDEL YERWFVDTKW LEK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.729 176.870 -0.235 0.000 1.165 1 L CA 0.000 54.637 54.840 -0.339 0.000 0.813 1 L CB 0.000 41.843 42.059 -0.359 0.000 0.961 2 R N -0.006 120.386 120.500 -0.180 0.000 2.575 2 R HA 0.634 4.905 4.340 -0.116 0.000 0.293 2 R C 0.443 176.678 176.300 -0.109 0.000 0.983 2 R CA -0.171 55.851 56.100 -0.131 0.000 0.887 2 R CB 1.101 31.338 30.300 -0.106 0.000 1.184 2 R HN 1.121 nan 8.270 nan 0.000 0.445 3 G N 2.717 111.461 108.800 -0.093 0.000 3.548 3 G HA2 -0.357 3.534 3.960 -0.116 0.000 0.224 3 G HA3 -0.357 3.534 3.960 -0.116 0.000 0.224 3 G C -0.254 174.600 174.900 -0.077 0.000 1.351 3 G CA 0.881 45.937 45.100 -0.074 0.000 0.905 3 G HN 0.650 nan 8.290 nan 0.000 0.561 4 E N -0.391 119.756 120.200 -0.088 0.000 2.308 4 E HA 0.641 4.921 4.350 -0.116 0.000 0.275 4 E C -0.939 175.598 176.600 -0.104 0.000 0.890 4 E CA -1.188 55.162 56.400 -0.083 0.000 0.754 4 E CB 2.233 31.898 29.700 -0.058 0.000 1.207 4 E HN 0.741 nan 8.360 nan 0.000 0.426 5 L N 2.622 123.778 121.223 -0.112 0.000 2.281 5 L HA 0.378 4.648 4.340 -0.116 0.000 0.285 5 L C -0.708 176.120 176.870 -0.070 0.000 1.074 5 L CA -0.037 54.734 54.840 -0.115 0.000 0.817 5 L CB 0.453 42.427 42.059 -0.143 0.000 1.168 5 L HN 0.546 nan 8.230 nan 0.000 0.434 6 R N 4.605 125.087 120.500 -0.031 0.000 2.229 6 R HA 0.536 4.807 4.340 -0.116 0.000 0.332 6 R C -1.050 175.268 176.300 0.030 0.000 0.989 6 R CA -0.774 55.336 56.100 0.017 0.000 0.842 6 R CB 1.401 31.746 30.300 0.076 0.000 1.119 6 R HN 0.503 nan 8.270 nan 0.000 0.456 7 V N 2.055 121.930 119.914 -0.066 0.000 2.481 7 V HA 0.464 4.514 4.120 -0.116 0.000 0.286 7 V C 0.749 176.594 176.094 -0.416 0.000 1.042 7 V CA -0.696 61.503 62.300 -0.167 0.000 0.928 7 V CB 1.753 33.468 31.823 -0.180 0.000 0.986 7 V HN 0.914 nan 8.190 nan 0.000 0.462 8 G N 5.108 113.485 108.800 -0.705 0.000 2.437 8 G HA2 0.671 4.562 3.960 -0.116 0.000 0.315 8 G HA3 0.671 4.562 3.960 -0.116 0.000 0.315 8 G C -1.149 173.379 174.900 -0.619 0.000 1.210 8 G CA -0.296 43.955 45.100 -1.414 0.000 0.943 8 G HN 0.561 nan 8.290 nan 0.000 0.471 9 L N -0.668 120.315 121.223 -0.400 0.000 2.403 9 L HA 0.801 5.072 4.340 -0.116 0.000 0.253 9 L C -0.577 176.271 176.870 -0.038 0.000 1.045 9 L CA -1.857 52.898 54.840 -0.141 0.000 0.845 9 L CB 1.818 43.839 42.059 -0.064 0.000 1.447 9 L HN 0.523 nan 8.230 nan 0.000 0.411 10 E N 0.846 121.110 120.200 0.107 0.000 2.216 10 E HA 0.560 4.840 4.350 -0.116 0.000 0.260 10 E C -2.650 174.055 176.600 0.176 0.000 0.880 10 E CA -1.818 54.677 56.400 0.157 0.000 0.765 10 E CB 2.215 32.076 29.700 0.267 0.000 1.174 10 E HN 0.549 nan 8.360 nan 0.000 0.417 11 P HA 0.202 nan 4.420 nan 0.000 0.268 11 P C 0.197 177.593 177.300 0.159 0.000 1.204 11 P CA 0.454 63.630 63.100 0.126 0.000 0.768 11 P CB 1.278 33.029 31.700 0.086 0.000 0.842 12 G N 1.746 110.662 108.800 0.194 0.000 4.399 12 G HA2 -0.144 3.746 3.960 -0.116 0.000 0.158 12 G HA3 -0.144 3.746 3.960 -0.116 0.000 0.158 12 G C -0.536 174.564 174.900 0.334 0.000 1.911 12 G CA -0.484 44.743 45.100 0.212 0.000 0.926 12 G HN 0.499 nan 8.290 nan 0.000 0.292 13 Y N 1.610 122.053 120.300 0.238 0.000 2.721 13 Y HA 0.427 4.904 4.550 -0.121 0.000 0.329 13 Y C -0.298 175.821 175.900 0.366 0.000 1.211 13 Y CA -0.443 57.884 58.100 0.378 0.000 1.512 13 Y CB 0.399 39.080 38.460 0.369 0.000 1.249 13 Y HN 0.196 nan 8.280 nan 0.000 0.549 14 L N 9.474 131.155 121.223 0.762 0.000 2.341 14 L HA 0.396 4.666 4.340 -0.116 0.000 0.278 14 L C -2.070 174.901 176.870 0.168 0.000 1.005 14 L CA -2.000 52.981 54.840 0.236 0.000 0.818 14 L CB 1.951 44.066 42.059 0.093 0.000 1.259 14 L HN 0.472 nan 8.230 nan 0.000 0.418 15 P HA 0.213 nan 4.420 nan 0.000 0.257 15 P C 0.574 177.416 177.300 -0.764 0.000 1.737 15 P CA 0.081 62.771 63.100 -0.683 0.000 1.130 15 P CB 0.091 31.183 31.700 -1.012 0.000 1.572 16 F N 0.886 120.604 119.950 -0.387 0.000 2.123 16 F HA 0.036 4.497 4.527 -0.109 0.000 0.289 16 F C 1.098 176.742 175.800 -0.260 0.000 1.099 16 F CA 1.231 59.080 58.000 -0.251 0.000 1.234 16 F CB 0.017 38.903 39.000 -0.191 0.000 1.034 16 F HN -0.071 nan 8.300 nan 0.000 0.479 20 D N 1.819 122.268 120.400 0.082 0.000 2.654 20 D HA 0.421 4.991 4.640 -0.116 0.000 0.231 20 D C -0.371 175.973 176.300 0.074 0.000 1.239 20 D CA -0.172 53.879 54.000 0.085 0.000 0.790 20 D CB 1.460 42.323 40.800 0.105 0.000 1.480 20 D HN 0.579 nan 8.370 nan 0.000 0.442 21 K N 0.297 120.734 120.400 0.062 0.000 9.641 21 K HA -0.306 3.944 4.320 -0.116 0.000 0.509 21 K C 0.786 177.411 176.600 0.041 0.000 0.371 21 K CA 2.019 58.336 56.287 0.049 0.000 1.955 21 K CB -0.715 31.815 32.500 0.050 0.000 0.718 21 K HN 0.400 nan 8.250 nan 0.000 1.078 22 K N 0.368 120.795 120.400 0.045 0.000 2.444 22 K HA 0.118 4.369 4.320 -0.116 0.000 0.193 22 K C 1.024 177.646 176.600 0.036 0.000 1.024 22 K CA 0.698 57.008 56.287 0.037 0.000 1.077 22 K CB 0.785 33.308 32.500 0.038 0.000 0.833 22 K HN 0.601 nan 8.250 nan 0.000 0.517 23 G N 1.932 110.757 108.800 0.042 0.000 2.143 23 G HA2 -0.223 3.667 3.960 -0.116 0.000 0.249 23 G HA3 -0.223 3.667 3.960 -0.116 0.000 0.249 23 G C -0.238 174.685 174.900 0.038 0.000 0.981 23 G CA -0.229 44.895 45.100 0.039 0.000 0.665 23 G HN 0.251 nan 8.290 nan 0.000 0.528 24 N N -0.416 118.309 118.700 0.042 0.000 2.513 24 N HA 0.447 5.117 4.740 -0.116 0.000 0.274 24 N C 0.117 175.652 175.510 0.040 0.000 1.189 24 N CA 0.042 53.115 53.050 0.039 0.000 0.975 24 N CB 2.118 40.632 38.487 0.045 0.000 1.157 24 N HN 0.310 nan 8.380 nan 0.000 0.465 25 V N 2.566 122.496 119.914 0.026 0.000 2.532 25 V HA 0.708 4.758 4.120 -0.116 0.000 0.295 25 V C -0.129 175.967 176.094 0.003 0.000 1.041 25 V CA -0.412 61.898 62.300 0.016 0.000 0.926 25 V CB 0.651 32.476 31.823 0.003 0.000 0.992 25 V HN 0.640 nan 8.190 nan 0.000 0.457 26 I N 3.490 124.047 120.570 -0.021 0.000 3.149 26 I HA 1.071 5.171 4.170 -0.116 0.000 0.310 26 I C -0.289 175.665 176.117 -0.272 0.000 1.343 26 I CA -0.134 61.138 61.300 -0.047 0.000 0.955 26 I CB 1.983 40.046 38.000 0.104 0.000 1.309 26 I HN 1.188 nan 8.210 nan 0.000 0.478 27 G N 1.404 109.844 108.800 -0.601 0.000 2.359 27 G HA2 0.032 3.923 3.960 -0.116 0.000 0.303 27 G HA3 0.032 3.923 3.960 -0.116 0.000 0.303 27 G C -0.635 173.417 174.900 -1.414 0.000 1.293 27 G CA -0.134 44.054 45.100 -1.520 0.000 0.964 27 G HN 0.987 nan 8.290 nan 0.000 0.531 28 F N 0.778 119.689 119.950 -1.732 0.000 2.069 28 F HA 0.020 4.478 4.527 -0.116 0.000 0.298 28 F C 2.325 177.944 175.800 -0.301 0.000 1.113 28 F CA 2.702 60.112 58.000 -0.985 0.000 1.214 28 F CB -0.146 38.453 39.000 -0.669 0.000 0.978 28 F HN 0.391 nan 8.300 nan 0.000 0.474 29 D N -0.178 120.153 120.400 -0.115 0.000 2.182 29 D HA -0.145 4.426 4.640 -0.116 0.000 0.201 29 D C 2.480 178.677 176.300 -0.172 0.000 0.986 29 D CA 1.365 55.336 54.000 -0.048 0.000 0.847 29 D CB -0.337 40.565 40.800 0.169 0.000 0.942 29 D HN 0.246 nan 8.370 nan 0.000 0.467 30 V N 0.831 120.626 119.914 -0.198 0.000 2.346 30 V HA -0.169 3.881 4.120 -0.116 0.000 0.244 30 V C 1.855 177.879 176.094 -0.116 0.000 1.037 30 V CA 1.427 63.639 62.300 -0.146 0.000 1.029 30 V CB -0.365 31.383 31.823 -0.125 0.000 0.663 30 V HN 0.007 nan 8.190 nan 0.000 0.454 31 D N 0.034 120.368 120.400 -0.110 0.000 2.158 31 D HA -0.158 4.412 4.640 -0.116 0.000 0.197 31 D C 1.938 178.207 176.300 -0.051 0.000 0.995 31 D CA 1.049 55.041 54.000 -0.013 0.000 0.846 31 D CB -0.252 40.624 40.800 0.127 0.000 0.941 31 D HN 0.160 nan 8.370 nan 0.000 0.456 32 L N 0.810 121.929 121.223 -0.174 0.000 1.970 32 L HA -0.114 4.157 4.340 -0.116 0.000 0.212 32 L C 2.354 179.159 176.870 -0.108 0.000 1.071 32 L CA 1.789 56.546 54.840 -0.138 0.000 0.751 32 L CB -1.317 40.584 42.059 -0.265 0.000 0.889 32 L HN 0.005 nan 8.230 nan 0.000 0.432 33 A N -1.256 121.445 122.820 -0.199 0.000 2.024 33 A HA -0.220 4.031 4.320 -0.116 0.000 0.220 33 A C 2.450 179.958 177.584 -0.127 0.000 1.164 33 A CA 1.455 53.360 52.037 -0.220 0.000 0.643 33 A CB -0.489 18.380 19.000 -0.217 0.000 0.806 33 A HN 0.375 nan 8.150 nan 0.000 0.451 34 R N -0.302 120.159 120.500 -0.065 0.000 2.073 34 R HA -0.048 4.223 4.340 -0.116 0.000 0.234 34 R C 0.720 177.032 176.300 0.021 0.000 1.134 34 R CA 0.845 56.934 56.100 -0.018 0.000 0.952 34 R CB -0.181 30.127 30.300 0.013 0.000 0.850 34 R HN 0.490 nan 8.270 nan 0.000 0.433 38 K N 1.610 122.017 120.400 0.012 0.000 2.097 38 K HA 0.305 4.555 4.320 -0.116 0.000 0.206 38 K C 1.278 177.930 176.600 0.087 0.000 1.049 38 K CA 1.142 57.459 56.287 0.050 0.000 0.933 38 K CB -0.433 32.114 32.500 0.078 0.000 0.717 38 K HN 0.693 nan 8.250 nan 0.000 0.442 42 V N 0.280 120.151 119.914 -0.072 0.000 3.336 42 V HA 0.672 4.722 4.120 -0.116 0.000 0.314 42 V C -0.133 175.923 176.094 -0.064 0.000 1.088 42 V CA -0.467 61.782 62.300 -0.085 0.000 1.033 42 V CB 1.876 33.618 31.823 -0.134 0.000 1.181 42 V HN 0.231 nan 8.190 nan 0.000 0.449 43 K N 1.376 121.738 120.400 -0.062 0.000 2.207 43 K HA 0.595 4.845 4.320 -0.116 0.000 0.255 43 K C -0.984 175.582 176.600 -0.057 0.000 0.941 43 K CA -0.441 55.817 56.287 -0.048 0.000 0.825 43 K CB 1.507 33.986 32.500 -0.036 0.000 1.119 43 K HN 0.388 nan 8.250 nan 0.000 0.430 44 L N 2.045 123.237 121.223 -0.050 0.000 2.349 44 L HA 0.353 4.623 4.340 -0.116 0.000 0.275 44 L C -0.792 176.050 176.870 -0.047 0.000 1.115 44 L CA 0.243 55.048 54.840 -0.058 0.000 0.820 44 L CB 0.513 42.538 42.059 -0.058 0.000 1.135 44 L HN 0.561 nan 8.230 nan 0.000 0.445 45 K N 4.514 124.884 120.400 -0.050 0.000 2.507 45 K HA 0.566 4.817 4.320 -0.116 0.000 0.252 45 K C -1.784 174.787 176.600 -0.048 0.000 0.943 45 K CA -0.295 55.970 56.287 -0.037 0.000 0.808 45 K CB 0.964 33.450 32.500 -0.025 0.000 1.142 45 K HN 0.594 nan 8.250 nan 0.000 0.426 46 L N 4.012 125.205 121.223 -0.050 0.000 2.292 46 L HA 0.514 4.785 4.340 -0.116 0.000 0.284 46 L C -0.620 176.209 176.870 -0.068 0.000 1.065 46 L CA -0.991 53.804 54.840 -0.074 0.000 0.806 46 L CB 1.710 43.731 42.059 -0.063 0.000 1.175 46 L HN 0.343 nan 8.230 nan 0.000 0.431 47 V N 4.218 124.059 119.914 -0.122 0.000 2.315 47 V HA 0.273 4.324 4.120 -0.116 0.000 0.265 47 V C -2.275 173.722 176.094 -0.162 0.000 1.019 47 V CA -1.552 60.690 62.300 -0.097 0.000 0.824 47 V CB 0.896 32.708 31.823 -0.019 0.000 1.072 47 V HN 0.578 nan 8.190 nan 0.000 0.448 48 P HA 0.444 nan 4.420 nan 0.000 0.271 48 P C -0.278 177.012 177.300 -0.017 0.000 1.216 48 P CA 0.331 63.399 63.100 -0.053 0.000 0.771 48 P CB 0.771 32.466 31.700 -0.008 0.000 0.864 49 T N 0.363 114.914 114.554 -0.005 0.000 3.012 49 T HA 0.337 4.618 4.350 -0.116 0.000 0.330 49 T C -0.543 174.203 174.700 0.078 0.000 1.321 49 T CA -0.759 61.364 62.100 0.039 0.000 1.067 49 T CB 0.920 69.800 68.868 0.021 0.000 1.235 49 T HN 0.379 nan 8.240 nan 0.000 0.479 50 S N 2.686 118.453 115.700 0.112 0.000 2.576 50 S HA 0.129 4.529 4.470 -0.116 0.000 0.276 50 S C 1.379 176.100 174.600 0.201 0.000 1.339 50 S CA -0.746 57.554 58.200 0.167 0.000 1.039 50 S CB 0.485 63.782 63.200 0.160 0.000 0.902 50 S HN 0.854 nan 8.310 nan 0.000 0.516 51 W N 3.144 124.496 121.300 0.087 0.000 2.277 51 W HA -0.285 4.351 4.660 -0.040 0.000 0.327 51 W C 1.159 177.737 176.519 0.098 0.000 1.284 51 W CA 2.598 59.995 57.345 0.086 0.000 1.277 51 W CB -0.591 28.912 29.460 0.072 0.000 1.141 51 W HN 0.978 nan 8.180 nan 0.000 0.482 52 D N -0.896 119.645 120.400 0.233 0.000 2.371 52 D HA 0.002 4.573 4.640 -0.116 0.000 0.234 52 D C 1.427 177.758 176.300 0.051 0.000 1.049 52 D CA 1.186 55.271 54.000 0.142 0.000 0.907 52 D CB -0.982 39.959 40.800 0.235 0.000 0.891 52 D HN 0.173 nan 8.370 nan 0.000 0.531 53 G N -0.208 108.611 108.800 0.032 0.000 3.863 53 G HA2 0.250 4.141 3.960 -0.116 0.000 0.290 53 G HA3 0.250 4.141 3.960 -0.116 0.000 0.290 53 G C 1.095 176.047 174.900 0.087 0.000 1.018 53 G CA -0.304 44.828 45.100 0.052 0.000 0.824 53 G HN 0.205 nan 8.290 nan 0.000 0.507 54 L N -0.099 121.117 121.223 -0.011 0.000 2.121 54 L HA 0.196 4.467 4.340 -0.116 0.000 0.200 54 L C 2.681 179.612 176.870 0.101 0.000 1.077 54 L CA 0.616 55.502 54.840 0.076 0.000 0.766 54 L CB -0.244 41.648 42.059 -0.279 0.000 0.931 54 L HN 0.142 nan 8.230 nan 0.000 0.452 55 I N 0.357 120.885 120.570 -0.070 0.000 2.163 55 I HA -0.235 3.865 4.170 -0.116 0.000 0.243 55 I C -0.346 175.726 176.117 -0.074 0.000 1.085 55 I CA 1.718 62.978 61.300 -0.068 0.000 1.347 55 I CB -1.590 36.367 38.000 -0.072 0.000 1.044 55 I HN 0.208 nan 8.210 nan 0.000 0.408 56 P HA -0.106 nan 4.420 nan 0.000 0.218 56 P C 1.574 178.783 177.300 -0.151 0.000 1.149 56 P CA 1.533 64.588 63.100 -0.075 0.000 0.817 56 P CB -0.187 31.492 31.700 -0.035 0.000 0.785 57 G N -0.499 108.194 108.800 -0.178 0.000 2.443 57 G HA2 -0.214 3.677 3.960 -0.116 0.000 0.219 57 G HA3 -0.214 3.677 3.960 -0.116 0.000 0.219 57 G C 1.396 175.744 174.900 -0.919 0.000 1.131 57 G CA 0.360 45.155 45.100 -0.509 0.000 0.775 57 G HN 0.205 nan 8.290 nan 0.000 0.547 58 L N 0.517 121.396 121.223 -0.575 0.000 2.068 58 L HA 0.180 4.451 4.340 -0.116 0.000 0.204 58 L C 2.808 179.522 176.870 -0.259 0.000 1.076 58 L CA 1.103 55.699 54.840 -0.406 0.000 0.753 58 L CB -0.382 41.610 42.059 -0.113 0.000 0.910 58 L HN 0.041 nan 8.230 nan 0.000 0.439 59 V N -0.883 118.918 119.914 -0.188 0.000 2.759 59 V HA -0.189 3.861 4.120 -0.116 0.000 0.256 59 V C 1.831 177.844 176.094 -0.135 0.000 1.080 59 V CA 1.974 64.198 62.300 -0.127 0.000 1.101 59 V CB -0.742 31.025 31.823 -0.092 0.000 0.698 59 V HN 0.516 nan 8.190 nan 0.000 0.477 60 T N -0.892 113.550 114.554 -0.187 0.000 3.054 60 T HA 0.139 4.419 4.350 -0.116 0.000 0.255 60 T C 0.620 175.204 174.700 -0.193 0.000 1.035 60 T CA 0.030 62.031 62.100 -0.165 0.000 0.941 60 T CB -0.048 68.727 68.868 -0.156 0.000 1.026 60 T HN 0.701 nan 8.240 nan 0.000 0.533 61 E N 0.114 120.167 120.200 -0.245 0.000 2.868 61 E HA -0.240 4.041 4.350 -0.116 0.000 0.278 61 E C 0.790 177.251 176.600 -0.233 0.000 1.009 61 E CA 0.208 56.481 56.400 -0.211 0.000 0.856 61 E CB -1.069 28.554 29.700 -0.129 0.000 1.428 61 E HN 0.194 nan 8.360 nan 0.000 0.423 62 K N -0.031 120.138 120.400 -0.385 0.000 2.057 62 K HA -0.011 4.240 4.320 -0.116 0.000 0.207 62 K C 0.710 177.168 176.600 -0.238 0.000 1.049 62 K CA 1.946 58.020 56.287 -0.355 0.000 0.931 62 K CB 0.027 32.186 32.500 -0.569 0.000 0.714 62 K HN 0.405 nan 8.250 nan 0.000 0.440 63 F N -3.184 116.740 119.950 -0.043 0.000 2.711 63 F HA 0.397 4.867 4.527 -0.095 0.000 0.313 63 F C 0.131 175.908 175.800 -0.038 0.000 1.141 63 F CA -1.262 56.710 58.000 -0.046 0.000 0.941 63 F CB 0.747 39.718 39.000 -0.048 0.000 1.349 63 F HN -0.301 nan 8.300 nan 0.000 0.464 64 D N 0.374 120.894 120.400 0.200 0.000 2.301 64 D HA 0.232 4.802 4.640 -0.116 0.000 0.206 64 D C 0.028 176.457 176.300 0.215 0.000 0.979 64 D CA 1.204 55.288 54.000 0.140 0.000 0.874 64 D CB 1.613 42.451 40.800 0.063 0.000 0.968 64 D HN 0.453 nan 8.370 nan 0.000 0.510 65 I N 0.356 121.045 120.570 0.198 0.000 2.827 65 I HA 0.269 4.370 4.170 -0.116 0.000 0.298 65 I C -1.599 174.557 176.117 0.066 0.000 1.235 65 I CA -0.843 60.515 61.300 0.097 0.000 1.021 65 I CB 2.711 40.701 38.000 -0.016 0.000 1.259 65 I HN -0.338 nan 8.210 nan 0.000 0.427 66 I N 7.729 128.322 120.570 0.040 0.000 2.307 66 I HA 0.356 4.457 4.170 -0.116 0.000 0.289 66 I C -0.490 175.639 176.117 0.020 0.000 1.021 66 I CA -0.316 60.983 61.300 -0.003 0.000 1.224 66 I CB 0.963 38.971 38.000 0.014 0.000 1.376 66 I HN 0.322 nan 8.210 nan 0.000 0.470 67 I N 5.890 126.423 120.570 -0.061 0.000 2.697 67 I HA 0.197 4.297 4.170 -0.116 0.000 0.279 67 I C 0.098 176.251 176.117 0.061 0.000 1.171 67 I CA -0.087 61.200 61.300 -0.021 0.000 1.135 67 I CB 0.523 38.356 38.000 -0.278 0.000 1.445 67 I HN 0.540 nan 8.210 nan 0.000 0.541 68 S N 2.811 118.606 115.700 0.159 0.000 2.235 68 S HA 0.639 5.039 4.470 -0.116 0.000 0.152 68 S C 0.356 175.103 174.600 0.244 0.000 1.649 68 S CA -0.120 58.200 58.200 0.201 0.000 1.277 68 S CB 0.737 64.047 63.200 0.182 0.000 1.299 68 S HN 0.977 nan 8.310 nan 0.000 0.388 72 I N 3.519 123.767 120.570 -0.538 0.000 2.260 72 I HA 0.299 4.399 4.170 -0.116 0.000 0.297 72 I C 0.929 176.749 176.117 -0.495 0.000 1.143 72 I CA -0.123 60.569 61.300 -1.015 0.000 1.271 72 I CB 0.077 37.653 38.000 -0.707 0.000 1.461 72 I HN 0.607 nan 8.210 nan 0.000 0.530 73 S N 3.447 118.941 115.700 -0.343 0.000 2.651 73 S HA 0.340 4.740 4.470 -0.116 0.000 0.291 73 S C 0.655 175.240 174.600 -0.024 0.000 1.141 73 S CA -0.739 57.399 58.200 -0.104 0.000 1.027 73 S CB 2.090 65.293 63.200 0.006 0.000 1.043 73 S HN 0.480 nan 8.310 nan 0.000 0.530 74 Q N 0.746 120.550 119.800 0.007 0.000 2.226 74 Q HA -0.021 4.250 4.340 -0.116 0.000 0.204 74 Q C 1.850 177.887 176.000 0.063 0.000 0.975 74 Q CA 1.722 57.548 55.803 0.038 0.000 0.866 74 Q CB -0.263 28.488 28.738 0.022 0.000 0.915 74 Q HN 0.928 nan 8.270 nan 0.000 0.440 75 E N -0.194 120.042 120.200 0.061 0.000 2.107 75 E HA -0.103 4.178 4.350 -0.116 0.000 0.191 75 E C 1.643 178.309 176.600 0.110 0.000 0.982 75 E CA 0.587 57.024 56.400 0.062 0.000 0.809 75 E CB 0.188 29.909 29.700 0.035 0.000 0.756 75 E HN 0.186 nan 8.360 nan 0.000 0.459 76 R N -0.043 120.562 120.500 0.175 0.000 2.161 76 R HA 0.048 4.319 4.340 -0.116 0.000 0.213 76 R C 2.000 178.491 176.300 0.319 0.000 1.055 76 R CA 0.927 57.183 56.100 0.260 0.000 0.996 76 R CB -0.139 30.400 30.300 0.399 0.000 0.901 76 R HN 0.172 nan 8.270 nan 0.000 0.456 77 N N 0.427 119.333 118.700 0.342 0.000 2.459 77 N HA -0.056 4.614 4.740 -0.116 0.000 0.181 77 N C 1.262 176.869 175.510 0.162 0.000 1.046 77 N CA 0.247 53.501 53.050 0.341 0.000 0.904 77 N CB 0.193 38.843 38.487 0.271 0.000 0.964 77 N HN 0.171 nan 8.380 nan 0.000 0.444 78 L N -0.176 121.116 121.223 0.114 0.000 2.313 78 L HA -0.002 4.268 4.340 -0.116 0.000 0.214 78 L C 2.091 178.989 176.870 0.047 0.000 1.119 78 L CA 0.688 55.568 54.840 0.067 0.000 0.809 78 L CB 0.005 42.094 42.059 0.051 0.000 0.933 78 L HN 0.126 nan 8.230 nan 0.000 0.449 79 R N -1.007 119.523 120.500 0.050 0.000 2.307 79 R HA 0.173 4.443 4.340 -0.116 0.000 0.200 79 R C -0.270 176.015 176.300 -0.025 0.000 0.893 79 R CA 0.153 56.261 56.100 0.014 0.000 1.042 79 R CB 1.149 31.460 30.300 0.018 0.000 1.059 79 R HN 0.191 nan 8.270 nan 0.000 0.530 80 V N -2.626 117.260 119.914 -0.047 0.000 3.232 80 V HA 0.491 4.542 4.120 -0.116 0.000 0.303 80 V C -1.564 174.438 176.094 -0.154 0.000 1.311 80 V CA -1.453 60.761 62.300 -0.142 0.000 1.061 80 V CB 2.141 33.789 31.823 -0.291 0.000 1.085 80 V HN -0.109 nan 8.190 nan 0.000 0.447 81 N N 0.676 119.271 118.700 -0.175 0.000 2.443 81 N HA 0.678 5.348 4.740 -0.116 0.000 0.295 81 N C -1.373 173.999 175.510 -0.229 0.000 1.076 81 N CA -0.152 52.845 53.050 -0.089 0.000 0.919 81 N CB 1.516 39.991 38.487 -0.020 0.000 1.176 81 N HN 0.685 nan 8.380 nan 0.000 0.487 82 F N 0.595 120.565 119.950 0.033 0.000 2.420 82 F HA 0.317 4.809 4.527 -0.059 0.000 0.342 82 F C 0.861 176.667 175.800 0.011 0.000 1.113 82 F CA -0.870 57.152 58.000 0.036 0.000 1.059 82 F CB 0.952 39.974 39.000 0.036 0.000 1.128 82 F HN 0.041 nan 8.300 nan 0.000 0.475 83 V N 2.062 122.070 119.914 0.157 0.000 3.484 83 V HA -0.074 3.976 4.120 -0.116 0.000 0.304 83 V C 0.649 176.744 176.094 0.002 0.000 1.116 83 V CA -0.527 61.804 62.300 0.053 0.000 1.187 83 V CB 0.103 31.943 31.823 0.028 0.000 1.062 83 V HN 0.584 nan 8.190 nan 0.000 0.489 84 E N 2.344 122.496 120.200 -0.079 0.000 2.404 84 E HA 0.178 4.459 4.350 -0.116 0.000 0.261 84 E C -2.260 174.251 176.600 -0.149 0.000 1.074 84 E CA -1.579 54.769 56.400 -0.087 0.000 0.917 84 E CB 0.309 29.950 29.700 -0.098 0.000 0.965 84 E HN 0.448 nan 8.360 nan 0.000 0.433 85 P HA -0.087 nan 4.420 nan 0.000 0.264 85 P C 0.006 177.246 177.300 -0.100 0.000 1.193 85 P CA 0.654 63.695 63.100 -0.098 0.000 0.763 85 P CB -0.151 31.485 31.700 -0.108 0.000 0.810 86 Y N 2.737 122.875 120.300 -0.269 0.000 2.482 86 Y HA 0.548 5.027 4.550 -0.117 0.000 0.270 86 Y C 0.611 176.585 175.900 0.123 0.000 1.152 86 Y CA -0.446 57.576 58.100 -0.131 0.000 1.292 86 Y CB 0.393 38.805 38.460 -0.081 0.000 1.070 86 Y HN 0.140 nan 8.280 nan 0.000 0.528 87 I N 0.207 120.658 120.570 -0.198 0.000 2.800 87 I HA 0.419 4.519 4.170 -0.116 0.000 0.294 87 I C -1.878 174.145 176.117 -0.157 0.000 1.538 87 I CA -1.119 60.115 61.300 -0.110 0.000 1.010 87 I CB 2.258 40.236 38.000 -0.037 0.000 1.381 87 I HN -0.246 nan 8.210 nan 0.000 0.462 88 V N 6.986 126.831 119.914 -0.114 0.000 2.417 88 V HA 0.621 4.671 4.120 -0.116 0.000 0.291 88 V C -0.119 175.907 176.094 -0.113 0.000 1.024 88 V CA -0.335 61.852 62.300 -0.188 0.000 0.861 88 V CB 1.572 33.265 31.823 -0.217 0.000 0.985 88 V HN 0.506 nan 8.190 nan 0.000 0.436 89 V N 2.706 122.528 119.914 -0.153 0.000 3.165 89 V HA 1.056 5.106 4.120 -0.116 0.000 0.307 89 V C 0.350 176.411 176.094 -0.055 0.000 1.281 89 V CA -0.012 62.274 62.300 -0.023 0.000 1.056 89 V CB 2.380 34.235 31.823 0.054 0.000 1.178 89 V HN 1.069 nan 8.190 nan 0.000 0.475 90 G N -0.158 108.646 108.800 0.006 0.000 2.442 90 G HA2 0.451 4.342 3.960 -0.116 0.000 0.296 90 G HA3 0.451 4.342 3.960 -0.116 0.000 0.296 90 G C -1.922 172.978 174.900 0.001 0.000 1.564 90 G CA -0.652 44.439 45.100 -0.016 0.000 0.828 90 G HN 0.325 nan 8.290 nan 0.000 0.571 91 Q N 0.450 120.218 119.800 -0.052 0.000 2.274 91 Q HA 0.486 4.757 4.340 -0.116 0.000 0.280 91 Q C 0.782 176.797 176.000 0.025 0.000 1.047 91 Q CA 0.290 56.053 55.803 -0.067 0.000 0.907 91 Q CB 1.190 29.858 28.738 -0.117 0.000 1.171 91 Q HN 0.942 nan 8.270 nan 0.000 0.381 92 S N 2.261 118.000 115.700 0.064 0.000 2.745 92 S HA 0.853 5.253 4.470 -0.116 0.000 0.306 92 S C -0.921 173.724 174.600 0.075 0.000 1.137 92 S CA -0.907 57.383 58.200 0.151 0.000 0.900 92 S CB 1.029 64.439 63.200 0.349 0.000 1.176 92 S HN 0.389 nan 8.310 nan 0.000 0.520 93 L N 1.241 122.543 121.223 0.132 0.000 2.385 93 L HA 0.548 4.818 4.340 -0.116 0.000 0.273 93 L C -0.857 176.082 176.870 0.115 0.000 0.990 93 L CA -0.766 54.128 54.840 0.090 0.000 0.821 93 L CB 1.605 43.746 42.059 0.137 0.000 1.279 93 L HN 0.562 nan 8.230 nan 0.000 0.412 94 L N 4.214 125.505 121.223 0.114 0.000 2.305 94 L HA 0.643 4.913 4.340 -0.116 0.000 0.281 94 L C 0.021 176.986 176.870 0.159 0.000 1.085 94 L CA -0.669 54.261 54.840 0.150 0.000 0.813 94 L CB 1.445 43.612 42.059 0.180 0.000 1.157 94 L HN 0.496 nan 8.230 nan 0.000 0.436 95 V N -0.025 119.979 119.914 0.151 0.000 3.102 95 V HA 0.575 4.625 4.120 -0.116 0.000 0.312 95 V C -0.278 175.887 176.094 0.119 0.000 1.135 95 V CA -1.225 61.152 62.300 0.128 0.000 1.022 95 V CB 2.022 33.921 31.823 0.126 0.000 1.056 95 V HN 0.535 nan 8.190 nan 0.000 0.436 96 K N 1.579 122.038 120.400 0.098 0.000 2.319 96 K HA 0.247 4.497 4.320 -0.116 0.000 0.265 96 K C -0.009 176.644 176.600 0.089 0.000 1.000 96 K CA 0.158 56.499 56.287 0.090 0.000 0.943 96 K CB 0.573 33.114 32.500 0.068 0.000 0.950 96 K HN 0.877 nan 8.250 nan 0.000 0.485 97 K N 0.081 120.533 120.400 0.087 0.000 2.448 97 K HA 0.068 4.318 4.320 -0.116 0.000 0.278 97 K C 0.922 177.559 176.600 0.062 0.000 1.009 97 K CA 1.403 57.735 56.287 0.076 0.000 0.995 97 K CB 0.194 32.739 32.500 0.076 0.000 0.917 97 K HN 0.773 nan 8.250 nan 0.000 0.481 98 G N 2.440 111.274 108.800 0.057 0.000 2.399 98 G HA2 -0.288 3.602 3.960 -0.116 0.000 0.216 98 G HA3 -0.288 3.602 3.960 -0.116 0.000 0.216 98 G C 0.837 175.769 174.900 0.054 0.000 1.096 98 G CA 0.175 45.304 45.100 0.049 0.000 0.650 98 G HN 0.536 nan 8.290 nan 0.000 0.512 99 L N 1.985 123.247 121.223 0.064 0.000 2.131 99 L HA -0.010 4.260 4.340 -0.116 0.000 0.210 99 L C 2.871 179.785 176.870 0.074 0.000 1.092 99 L CA 1.899 56.782 54.840 0.070 0.000 0.759 99 L CB -0.432 41.676 42.059 0.082 0.000 0.903 99 L HN 0.655 nan 8.230 nan 0.000 0.435 100 E N 1.698 121.944 120.200 0.076 0.000 2.409 100 E HA -0.148 4.132 4.350 -0.116 0.000 0.198 100 E C 0.109 176.745 176.600 0.059 0.000 1.024 100 E CA 0.454 56.900 56.400 0.076 0.000 0.861 100 E CB -0.069 29.679 29.700 0.080 0.000 0.788 100 E HN 0.421 nan 8.360 nan 0.000 0.521 101 K N 0.657 121.087 120.400 0.050 0.000 2.312 101 K HA 0.291 4.541 4.320 -0.116 0.000 0.287 101 K C 0.769 177.388 176.600 0.032 0.000 1.062 101 K CA 0.373 56.683 56.287 0.038 0.000 0.934 101 K CB 0.959 33.479 32.500 0.034 0.000 1.027 101 K HN 0.203 nan 8.250 nan 0.000 0.478 102 G N 1.530 110.346 108.800 0.027 0.000 2.196 102 G HA2 -0.312 3.579 3.960 -0.116 0.000 0.268 102 G HA3 -0.312 3.579 3.960 -0.116 0.000 0.268 102 G C 0.295 175.206 174.900 0.018 0.000 0.975 102 G CA 0.471 45.583 45.100 0.020 0.000 0.648 102 G HN 0.651 nan 8.290 nan 0.000 0.538 103 V N -1.124 118.806 119.914 0.028 0.000 2.485 103 V HA 0.593 4.643 4.120 -0.116 0.000 0.287 103 V C 0.827 176.935 176.094 0.023 0.000 1.022 103 V CA 0.937 63.253 62.300 0.027 0.000 1.067 103 V CB 1.173 33.025 31.823 0.049 0.000 0.967 103 V HN 0.246 nan 8.190 nan 0.000 0.479 104 K N 3.890 124.292 120.400 0.003 0.000 2.537 104 K HA 0.389 4.639 4.320 -0.116 0.000 0.206 104 K C 0.023 176.619 176.600 -0.008 0.000 1.041 104 K CA 0.448 56.736 56.287 0.003 0.000 1.090 104 K CB 0.613 33.111 32.500 -0.003 0.000 0.833 104 K HN 0.983 nan 8.250 nan 0.000 0.493 105 S N -1.173 114.517 115.700 -0.017 0.000 2.683 105 S HA -0.036 4.365 4.470 -0.116 0.000 0.278 105 S C 0.386 174.956 174.600 -0.050 0.000 1.059 105 S CA -0.814 57.375 58.200 -0.019 0.000 0.847 105 S CB -0.004 63.126 63.200 -0.116 0.000 1.078 105 S HN 0.294 nan 8.310 nan 0.000 0.456 106 Y N 1.957 122.260 120.300 0.005 0.000 2.283 106 Y HA 0.026 4.507 4.550 -0.114 0.000 0.285 106 Y C 1.906 177.738 175.900 -0.114 0.000 1.176 106 Y CA 2.002 60.105 58.100 0.005 0.000 1.229 106 Y CB -0.377 38.078 38.460 -0.008 0.000 0.975 106 Y HN 0.682 nan 8.280 nan 0.000 0.537 107 K N 0.688 120.389 120.400 -1.165 0.000 2.097 107 K HA -0.158 4.092 4.320 -0.116 0.000 0.205 107 K C 0.857 177.197 176.600 -0.434 0.000 1.050 107 K CA 1.380 57.020 56.287 -1.077 0.000 0.938 107 K CB -0.313 31.609 32.500 -0.962 0.000 0.718 107 K HN 0.655 nan 8.250 nan 0.000 0.442 108 D N -0.011 120.229 120.400 -0.267 0.000 2.355 108 D HA -0.073 4.497 4.640 -0.116 0.000 0.253 108 D C 0.386 176.660 176.300 -0.043 0.000 1.187 108 D CA 0.412 54.339 54.000 -0.122 0.000 0.900 108 D CB 0.018 40.771 40.800 -0.079 0.000 0.915 108 D HN 0.112 nan 8.370 nan 0.000 0.516 109 L N -0.452 120.758 121.223 -0.022 0.000 3.229 109 L HA 0.239 4.509 4.340 -0.116 0.000 0.286 109 L C -0.108 176.886 176.870 0.207 0.000 1.239 109 L CA -0.181 54.728 54.840 0.116 0.000 1.035 109 L CB 0.757 42.935 42.059 0.198 0.000 1.408 109 L HN -0.144 nan 8.230 nan 0.000 0.593 110 D N 1.807 122.257 120.400 0.083 0.000 2.518 110 D HA 0.262 4.832 4.640 -0.116 0.000 0.230 110 D C -0.497 175.867 176.300 0.106 0.000 1.138 110 D CA 0.047 54.131 54.000 0.141 0.000 0.964 110 D CB 0.380 41.136 40.800 -0.073 0.000 1.011 110 D HN -0.153 nan 8.370 nan 0.000 0.517 111 K N 3.097 123.578 120.400 0.136 0.000 2.468 111 K HA 0.312 4.562 4.320 -0.116 0.000 0.252 111 K C -2.192 174.457 176.600 0.082 0.000 0.932 111 K CA -1.847 54.491 56.287 0.085 0.000 0.794 111 K CB 1.893 34.435 32.500 0.069 0.000 1.241 111 K HN -0.050 nan 8.250 nan 0.000 0.428 112 P HA -0.106 nan 4.420 nan 0.000 0.231 112 P C 0.169 177.498 177.300 0.048 0.000 1.158 112 P CA 1.106 64.238 63.100 0.054 0.000 0.763 112 P CB 0.445 32.170 31.700 0.041 0.000 0.805 113 E N -0.597 119.632 120.200 0.049 0.000 2.075 113 E HA 0.049 4.329 4.350 -0.116 0.000 0.190 113 E C 0.665 177.293 176.600 0.047 0.000 0.969 113 E CA 0.137 56.563 56.400 0.042 0.000 0.815 113 E CB -0.652 29.071 29.700 0.038 0.000 0.776 113 E HN 0.158 nan 8.360 nan 0.000 0.457 114 L N 1.722 122.980 121.223 0.058 0.000 2.483 114 L HA 0.132 4.402 4.340 -0.116 0.000 0.276 114 L C -0.139 176.762 176.870 0.051 0.000 1.213 114 L CA 0.174 55.050 54.840 0.060 0.000 0.843 114 L CB 0.368 42.475 42.059 0.080 0.000 1.107 114 L HN 0.031 nan 8.230 nan 0.000 0.487 115 T N 3.745 118.322 114.554 0.039 0.000 2.815 115 T HA 0.418 4.698 4.350 -0.116 0.000 0.289 115 T C -0.500 174.203 174.700 0.005 0.000 1.000 115 T CA -0.456 61.661 62.100 0.029 0.000 0.958 115 T CB 1.339 70.233 68.868 0.044 0.000 0.944 115 T HN 0.160 nan 8.240 nan 0.000 0.442 116 L N 5.695 126.890 121.223 -0.047 0.000 2.334 116 L HA 0.767 5.037 4.340 -0.116 0.000 0.277 116 L C -0.421 176.429 176.870 -0.034 0.000 1.075 116 L CA -0.383 54.383 54.840 -0.124 0.000 0.804 116 L CB 1.109 42.965 42.059 -0.340 0.000 1.174 116 L HN 0.529 nan 8.230 nan 0.000 0.438 117 V N 1.091 121.015 119.914 0.017 0.000 2.962 117 V HA 0.922 4.972 4.120 -0.116 0.000 0.313 117 V C -0.341 175.812 176.094 0.098 0.000 1.099 117 V CA -0.397 61.987 62.300 0.140 0.000 0.971 117 V CB 1.597 33.574 31.823 0.257 0.000 1.028 117 V HN 0.844 nan 8.190 nan 0.000 0.430 118 T N 0.908 115.548 114.554 0.144 0.000 2.762 118 T HA 0.395 4.676 4.350 -0.116 0.000 0.301 118 T C -1.210 173.581 174.700 0.152 0.000 1.299 118 T CA -0.719 61.404 62.100 0.037 0.000 1.005 118 T CB 2.024 70.802 68.868 -0.150 0.000 1.377 118 T HN 1.134 nan 8.240 nan 0.000 0.504 119 K N 1.440 121.893 120.400 0.089 0.000 2.270 119 K HA 0.342 4.592 4.320 -0.116 0.000 0.276 119 K C -0.614 176.001 176.600 0.025 0.000 1.023 119 K CA -0.440 55.893 56.287 0.076 0.000 0.955 119 K CB 0.381 32.894 32.500 0.021 0.000 0.975 119 K HN 0.490 nan 8.250 nan 0.000 0.471 120 F N 2.842 122.763 119.950 -0.048 0.000 2.443 120 F HA 0.302 4.759 4.527 -0.116 0.000 0.353 120 F C 1.019 176.775 175.800 -0.073 0.000 1.101 120 F CA 1.186 59.151 58.000 -0.058 0.000 1.226 120 F CB 0.695 39.680 39.000 -0.026 0.000 1.140 120 F HN 0.869 nan 8.300 nan 0.000 0.557 121 G N 3.666 111.768 108.800 -1.163 0.000 2.212 121 G HA2 -0.132 3.758 3.960 -0.116 0.000 0.255 121 G HA3 -0.132 3.758 3.960 -0.116 0.000 0.255 121 G C -0.844 173.718 174.900 -0.564 0.000 1.062 121 G CA 0.066 44.623 45.100 -0.905 0.000 0.815 121 G HN 0.860 nan 8.290 nan 0.000 0.497 122 V N -0.351 119.046 119.914 -0.863 0.000 3.141 122 V HA 0.674 4.724 4.120 -0.116 0.000 0.312 122 V C 1.818 177.209 176.094 -1.173 0.000 1.157 122 V CA 0.413 62.125 62.300 -0.981 0.000 1.041 122 V CB 1.805 33.071 31.823 -0.929 0.000 1.071 122 V HN 0.836 nan 8.190 nan 0.000 0.441 123 S N 1.543 116.706 115.700 -0.895 0.000 2.387 123 S HA -0.194 4.207 4.470 -0.116 0.000 0.230 123 S C 1.879 176.054 174.600 -0.707 0.000 1.035 123 S CA 1.542 59.307 58.200 -0.725 0.000 1.014 123 S CB -0.592 62.358 63.200 -0.418 0.000 0.836 123 S HN 1.196 nan 8.310 nan 0.000 0.466 124 A N 1.897 124.245 122.820 -0.787 0.000 1.917 124 A HA -0.201 4.049 4.320 -0.116 0.000 0.219 124 A C 2.218 179.517 177.584 -0.475 0.000 1.182 124 A CA 1.819 53.462 52.037 -0.657 0.000 0.633 124 A CB -0.927 17.569 19.000 -0.840 0.000 0.819 124 A HN 0.705 nan 8.150 nan 0.000 0.448 125 E N -1.436 118.438 120.200 -0.542 0.000 2.110 125 E HA -0.213 4.067 4.350 -0.116 0.000 0.193 125 E C 1.656 178.188 176.600 -0.113 0.000 0.988 125 E CA 1.413 57.614 56.400 -0.330 0.000 0.804 125 E CB -0.174 29.314 29.700 -0.354 0.000 0.745 125 E HN 0.752 nan 8.360 nan 0.000 0.458 126 Y N -0.306 119.887 120.300 -0.178 0.000 2.337 126 Y HA 0.122 4.599 4.550 -0.122 0.000 0.293 126 Y C 2.237 178.084 175.900 -0.089 0.000 1.123 126 Y CA 0.500 58.529 58.100 -0.119 0.000 1.201 126 Y CB -1.052 37.339 38.460 -0.114 0.000 1.011 126 Y HN 0.102 nan 8.280 nan 0.000 0.545 127 A N 0.426 123.247 122.820 0.002 0.000 1.929 127 A HA 0.001 4.252 4.320 -0.116 0.000 0.216 127 A C 2.534 180.137 177.584 0.032 0.000 1.176 127 A CA 1.548 53.572 52.037 -0.021 0.000 0.628 127 A CB -1.111 17.827 19.000 -0.103 0.000 0.816 127 A HN 0.343 nan 8.150 nan 0.000 0.444 128 A N 0.670 123.480 122.820 -0.016 0.000 1.884 128 A HA -0.264 3.986 4.320 -0.116 0.000 0.219 128 A C 2.095 179.760 177.584 0.134 0.000 1.197 128 A CA 2.086 54.131 52.037 0.013 0.000 0.637 128 A CB -0.558 18.376 19.000 -0.109 0.000 0.827 128 A HN 0.569 nan 8.150 nan 0.000 0.450 129 K N -1.067 119.390 120.400 0.095 0.000 2.148 129 K HA -0.110 4.140 4.320 -0.116 0.000 0.204 129 K C 2.293 178.957 176.600 0.106 0.000 1.050 129 K CA 1.271 57.621 56.287 0.104 0.000 0.942 129 K CB -0.138 32.412 32.500 0.082 0.000 0.724 129 K HN 0.488 nan 8.250 nan 0.000 0.446 130 R N 0.574 121.129 120.500 0.091 0.000 2.073 130 R HA -0.056 4.214 4.340 -0.116 0.000 0.229 130 R C 1.897 178.236 176.300 0.065 0.000 1.120 130 R CA 0.827 56.964 56.100 0.061 0.000 0.967 130 R CB 0.111 30.431 30.300 0.035 0.000 0.862 130 R HN 0.012 nan 8.270 nan 0.000 0.436 131 L N -0.654 120.624 121.223 0.092 0.000 2.130 131 L HA 0.146 4.417 4.340 -0.116 0.000 0.200 131 L C 0.226 177.121 176.870 0.040 0.000 1.075 131 L CA 1.195 56.052 54.840 0.028 0.000 0.768 131 L CB -0.520 41.450 42.059 -0.147 0.000 0.933 131 L HN -0.038 nan 8.230 nan 0.000 0.451 132 F N 0.630 120.641 119.950 0.102 0.000 2.390 132 F HA 0.281 4.738 4.527 -0.117 0.000 0.361 132 F C 1.445 177.286 175.800 0.068 0.000 1.124 132 F CA -0.424 57.639 58.000 0.106 0.000 1.149 132 F CB 0.462 39.513 39.000 0.085 0.000 1.160 132 F HN -0.158 nan 8.300 nan 0.000 0.501 133 K N 1.910 122.411 120.400 0.168 0.000 2.099 133 K HA 0.061 4.311 4.320 -0.116 0.000 0.203 133 K C 1.242 177.911 176.600 0.115 0.000 1.047 133 K CA 0.968 57.323 56.287 0.113 0.000 0.963 133 K CB -0.100 32.437 32.500 0.061 0.000 0.759 133 K HN 0.472 nan 8.250 nan 0.000 0.451 134 N N 0.876 119.649 118.700 0.122 0.000 2.415 134 N HA 0.036 4.706 4.740 -0.116 0.000 0.174 134 N C 0.390 175.969 175.510 0.115 0.000 1.048 134 N CA 0.164 53.273 53.050 0.097 0.000 0.895 134 N CB 0.152 38.683 38.487 0.072 0.000 1.036 134 N HN -0.020 nan 8.380 nan 0.000 0.449 135 A N 2.083 125.009 122.820 0.178 0.000 2.492 135 A HA 0.115 4.365 4.320 -0.116 0.000 0.254 135 A C 0.303 177.940 177.584 0.089 0.000 1.091 135 A CA -0.211 51.917 52.037 0.152 0.000 0.768 135 A CB 0.063 19.196 19.000 0.222 0.000 1.028 135 A HN 0.102 nan 8.150 nan 0.000 0.498 136 K N 0.895 121.332 120.400 0.061 0.000 2.511 136 K HA 0.144 4.395 4.320 -0.116 0.000 0.280 136 K C -0.460 176.153 176.600 0.022 0.000 1.008 136 K CA 0.504 56.815 56.287 0.041 0.000 1.050 136 K CB 0.224 32.746 32.500 0.037 0.000 0.889 136 K HN 0.608 nan 8.250 nan 0.000 0.484 137 L N 2.760 123.992 121.223 0.016 0.000 2.362 137 L HA 0.400 4.671 4.340 -0.116 0.000 0.275 137 L C -1.289 175.583 176.870 0.003 0.000 0.998 137 L CA -0.371 54.467 54.840 -0.003 0.000 0.820 137 L CB 1.193 43.240 42.059 -0.018 0.000 1.270 137 L HN 0.481 nan 8.230 nan 0.000 0.415 138 K N 2.656 123.065 120.400 0.014 0.000 2.385 138 K HA 0.700 4.951 4.320 -0.116 0.000 0.248 138 K C -1.085 175.470 176.600 -0.074 0.000 0.955 138 K CA -0.801 55.459 56.287 -0.046 0.000 0.816 138 K CB 2.245 34.740 32.500 -0.008 0.000 1.250 138 K HN 0.706 nan 8.250 nan 0.000 0.434 139 T N -1.131 113.254 114.554 -0.282 0.000 2.876 139 T HA 0.604 4.884 4.350 -0.116 0.000 0.289 139 T C -0.959 173.458 174.700 -0.471 0.000 1.014 139 T CA -0.640 61.364 62.100 -0.160 0.000 0.986 139 T CB 0.560 69.493 68.868 0.108 0.000 1.021 139 T HN 0.469 nan 8.240 nan 0.000 0.458 140 Y N 0.160 120.501 120.300 0.068 0.000 2.633 140 Y HA 0.430 4.909 4.550 -0.117 0.000 0.339 140 Y C 1.050 176.988 175.900 0.063 0.000 1.045 140 Y CA -1.246 56.878 58.100 0.041 0.000 1.098 140 Y CB 1.369 39.836 38.460 0.012 0.000 1.296 140 Y HN 0.547 nan 8.280 nan 0.000 0.494 141 D N 0.032 120.550 120.400 0.196 0.000 2.178 141 D HA -0.056 4.514 4.640 -0.116 0.000 0.202 141 D C 0.656 177.026 176.300 0.117 0.000 0.974 141 D CA 1.543 55.631 54.000 0.145 0.000 0.841 141 D CB 0.025 40.892 40.800 0.113 0.000 0.953 141 D HN 0.634 nan 8.370 nan 0.000 0.478 142 T N -2.723 111.886 114.554 0.091 0.000 2.888 142 T HA 0.434 4.715 4.350 -0.116 0.000 0.288 142 T C 0.851 175.515 174.700 -0.061 0.000 1.063 142 T CA -0.770 61.342 62.100 0.020 0.000 1.010 142 T CB 1.964 70.846 68.868 0.023 0.000 1.214 142 T HN -0.332 nan 8.240 nan 0.000 0.533 143 E N 0.457 120.541 120.200 -0.193 0.000 2.072 143 E HA 0.125 4.405 4.350 -0.116 0.000 0.190 143 E C 2.322 178.729 176.600 -0.323 0.000 0.982 143 E CA 1.321 57.451 56.400 -0.451 0.000 0.803 143 E CB -0.600 28.553 29.700 -0.911 0.000 0.755 143 E HN 0.728 nan 8.360 nan 0.000 0.453 144 A N 1.163 123.898 122.820 -0.142 0.000 1.858 144 A HA -0.250 4.001 4.320 -0.116 0.000 0.216 144 A C 2.015 179.491 177.584 -0.180 0.000 1.190 144 A CA 1.675 53.645 52.037 -0.110 0.000 0.617 144 A CB -0.610 18.394 19.000 0.006 0.000 0.827 144 A HN 0.185 nan 8.150 nan 0.000 0.443 145 E N -0.409 119.712 120.200 -0.131 0.000 2.147 145 E HA -0.214 4.067 4.350 -0.116 0.000 0.199 145 E C 2.187 178.543 176.600 -0.406 0.000 1.005 145 E CA 1.281 57.571 56.400 -0.183 0.000 0.810 145 E CB -0.261 29.410 29.700 -0.047 0.000 0.736 145 E HN 0.645 nan 8.360 nan 0.000 0.460 146 A N 0.394 123.012 122.820 -0.336 0.000 1.898 146 A HA -0.100 4.150 4.320 -0.116 0.000 0.214 146 A C 2.450 179.771 177.584 -0.438 0.000 1.183 146 A CA 1.233 53.065 52.037 -0.341 0.000 0.622 146 A CB -0.453 18.614 19.000 0.112 0.000 0.824 146 A HN 0.187 nan 8.150 nan 0.000 0.444 147 V N -1.970 117.496 119.914 -0.746 0.000 2.626 147 V HA -0.210 3.840 4.120 -0.116 0.000 0.252 147 V C 2.367 178.184 176.094 -0.461 0.000 1.067 147 V CA 1.733 63.470 62.300 -0.938 0.000 1.081 147 V CB -1.069 29.932 31.823 -1.370 0.000 0.686 147 V HN 0.429 nan 8.190 nan 0.000 0.468 148 Q N 0.802 120.395 119.800 -0.346 0.000 2.030 148 Q HA -0.250 4.020 4.340 -0.116 0.000 0.204 148 Q C 2.328 178.212 176.000 -0.194 0.000 0.986 148 Q CA 2.316 57.997 55.803 -0.204 0.000 0.843 148 Q CB -0.306 28.324 28.738 -0.180 0.000 0.904 148 Q HN 0.708 nan 8.270 nan 0.000 0.420 149 E N -0.222 119.816 120.200 -0.271 0.000 2.085 149 E HA -0.118 4.162 4.350 -0.116 0.000 0.194 149 E C 1.932 178.459 176.600 -0.122 0.000 0.994 149 E CA 0.861 57.139 56.400 -0.203 0.000 0.801 149 E CB -0.503 29.035 29.700 -0.269 0.000 0.743 149 E HN 0.163 nan 8.360 nan 0.000 0.453 150 V N 0.133 119.968 119.914 -0.131 0.000 2.343 150 V HA -0.209 3.842 4.120 -0.116 0.000 0.247 150 V C 2.068 178.143 176.094 -0.032 0.000 1.051 150 V CA 1.422 63.684 62.300 -0.062 0.000 1.036 150 V CB -0.218 31.576 31.823 -0.049 0.000 0.654 150 V HN 0.281 nan 8.190 nan 0.000 0.451 151 L N 0.682 121.884 121.223 -0.036 0.000 2.046 151 L HA -0.092 4.178 4.340 -0.116 0.000 0.208 151 L C 1.499 178.352 176.870 -0.027 0.000 1.077 151 L CA 1.348 56.199 54.840 0.017 0.000 0.747 151 L CB -0.690 41.404 42.059 0.057 0.000 0.896 151 L HN 0.649 nan 8.230 nan 0.000 0.432 152 N N 0.302 118.974 118.700 -0.047 0.000 2.317 152 N HA -0.012 4.658 4.740 -0.116 0.000 0.245 152 N C 0.788 176.273 175.510 -0.041 0.000 1.294 152 N CA 0.445 53.463 53.050 -0.053 0.000 0.924 152 N CB 0.646 39.097 38.487 -0.060 0.000 1.186 152 N HN -0.006 nan 8.380 nan 0.000 0.495 153 G N -1.130 107.651 108.800 -0.032 0.000 3.042 153 G HA2 -0.054 3.836 3.960 -0.116 0.000 0.212 153 G HA3 -0.054 3.836 3.960 -0.116 0.000 0.212 153 G C 0.944 175.839 174.900 -0.009 0.000 1.166 153 G CA -0.126 44.964 45.100 -0.017 0.000 0.767 153 G HN 0.677 nan 8.290 nan 0.000 0.546 154 K N 0.759 121.150 120.400 -0.015 0.000 2.057 154 K HA 0.098 4.348 4.320 -0.116 0.000 0.207 154 K C 2.522 179.132 176.600 0.017 0.000 1.049 154 K CA 1.387 57.675 56.287 0.002 0.000 0.931 154 K CB -0.078 32.423 32.500 0.002 0.000 0.714 154 K HN 0.214 nan 8.250 nan 0.000 0.440 155 A N 1.152 123.979 122.820 0.011 0.000 1.944 155 A HA 0.074 4.324 4.320 -0.116 0.000 0.207 155 A C 0.120 177.723 177.584 0.032 0.000 1.265 155 A CA 0.792 52.849 52.037 0.034 0.000 0.712 155 A CB -0.099 18.930 19.000 0.049 0.000 0.915 155 A HN 0.514 nan 8.150 nan 0.000 0.470 159 I N 7.074 127.124 120.570 -0.867 0.000 2.436 159 I HA 0.754 4.854 4.170 -0.116 0.000 0.289 159 I C -1.876 173.771 176.117 -0.783 0.000 1.010 159 I CA -0.504 60.397 61.300 -0.664 0.000 1.098 159 I CB 1.270 39.015 38.000 -0.425 0.000 1.266 159 I HN 0.650 nan 8.210 nan 0.000 0.434 160 F N 4.413 123.955 119.950 -0.680 0.000 2.807 160 F HA 0.296 4.751 4.527 -0.119 0.000 0.316 160 F C -1.106 174.532 175.800 -0.272 0.000 1.162 160 F CA -0.766 56.885 58.000 -0.583 0.000 0.910 160 F CB 1.105 39.647 39.000 -0.763 0.000 1.314 160 F HN 0.369 nan 8.300 nan 0.000 0.454 161 D N 2.746 122.941 120.400 -0.342 0.000 2.506 161 D HA 0.044 4.614 4.640 -0.116 0.000 0.234 161 D C 1.229 177.713 176.300 0.306 0.000 1.143 161 D CA 0.435 54.428 54.000 -0.012 0.000 0.871 161 D CB 0.635 41.491 40.800 0.094 0.000 1.190 161 D HN 0.644 nan 8.370 nan 0.000 0.459 162 L N 3.718 125.105 121.223 0.273 0.000 2.042 162 L HA -0.120 4.150 4.340 -0.116 0.000 0.210 162 L C -0.931 176.196 176.870 0.428 0.000 1.076 162 L CA 1.318 56.361 54.840 0.337 0.000 0.749 162 L CB -0.668 41.568 42.059 0.295 0.000 0.893 162 L HN 0.353 nan 8.230 nan 0.000 0.432 163 P HA -0.224 nan 4.420 nan 0.000 0.219 163 P C 1.314 178.857 177.300 0.406 0.000 1.146 163 P CA 1.508 64.871 63.100 0.438 0.000 0.808 163 P CB -0.162 31.855 31.700 0.529 0.000 0.779 164 F N 0.580 120.797 119.950 0.445 0.000 2.128 164 F HA -0.108 4.349 4.527 -0.117 0.000 0.295 164 F C 1.761 177.717 175.800 0.259 0.000 1.100 164 F CA 1.519 59.742 58.000 0.371 0.000 1.260 164 F CB -0.691 38.523 39.000 0.358 0.000 1.009 164 F HN -0.150 nan 8.300 nan 0.000 0.476 165 N N -0.018 118.982 118.700 0.500 0.000 2.223 165 N HA -0.174 4.496 4.740 -0.116 0.000 0.185 165 N C 1.973 177.571 175.510 0.147 0.000 1.016 165 N CA 1.250 54.442 53.050 0.236 0.000 0.863 165 N CB -0.150 38.256 38.487 -0.134 0.000 0.983 165 N HN 0.372 nan 8.380 nan 0.000 0.429 166 V N -0.293 119.779 119.914 0.263 0.000 2.453 166 V HA 0.046 4.096 4.120 -0.116 0.000 0.247 166 V C 2.074 178.240 176.094 0.120 0.000 1.048 166 V CA 1.593 64.052 62.300 0.265 0.000 1.049 166 V CB -0.619 31.369 31.823 0.274 0.000 0.672 166 V HN 0.202 nan 8.190 nan 0.000 0.457 167 A N 0.206 123.070 122.820 0.073 0.000 1.873 167 A HA 0.059 4.310 4.320 -0.116 0.000 0.215 167 A C 1.357 178.896 177.584 -0.074 0.000 1.186 167 A CA 1.141 53.195 52.037 0.028 0.000 0.616 167 A CB -0.764 18.281 19.000 0.076 0.000 0.823 167 A HN 0.714 nan 8.150 nan 0.000 0.442 171 Q N 0.475 120.049 119.800 -0.377 0.000 2.063 171 Q HA 0.266 4.536 4.340 -0.116 0.000 0.194 171 Q C 1.441 177.184 176.000 -0.429 0.000 0.974 171 Q CA 1.462 57.028 55.803 -0.396 0.000 0.827 171 Q CB -0.270 28.248 28.738 -0.368 0.000 0.902 171 Q HN 0.414 nan 8.270 nan 0.000 0.462 172 K N -0.319 119.694 120.400 -0.644 0.000 2.391 172 K HA 0.251 4.501 4.320 -0.116 0.000 0.197 172 K C 1.645 177.862 176.600 -0.638 0.000 1.087 172 K CA 0.449 56.367 56.287 -0.614 0.000 1.012 172 K CB 0.903 33.000 32.500 -0.672 0.000 0.925 172 K HN 0.366 nan 8.250 nan 0.000 0.547 173 G N 1.096 109.461 108.800 -0.725 0.000 3.042 173 G HA2 -0.126 3.764 3.960 -0.116 0.000 0.212 173 G HA3 -0.126 3.764 3.960 -0.116 0.000 0.212 173 G C 1.013 175.702 174.900 -0.351 0.000 1.166 173 G CA -0.019 44.855 45.100 -0.376 0.000 0.767 173 G HN 0.111 nan 8.290 nan 0.000 0.546 174 Q N 0.736 120.278 119.800 -0.430 0.000 2.084 174 Q HA 0.038 4.308 4.340 -0.116 0.000 0.202 174 Q C 2.585 178.388 176.000 -0.328 0.000 0.978 174 Q CA 1.614 57.232 55.803 -0.307 0.000 0.844 174 Q CB -0.774 27.799 28.738 -0.276 0.000 0.898 174 Q HN 0.327 nan 8.270 nan 0.000 0.426 175 G N -0.236 108.211 108.800 -0.588 0.000 2.394 175 G HA2 -0.212 3.678 3.960 -0.116 0.000 0.214 175 G HA3 -0.212 3.678 3.960 -0.116 0.000 0.214 175 G C 0.850 175.716 174.900 -0.057 0.000 1.176 175 G CA 0.684 45.595 45.100 -0.315 0.000 0.786 175 G HN 0.316 nan 8.290 nan 0.000 0.533 176 Y N -0.293 120.004 120.300 -0.005 0.000 2.224 176 Y HA 0.222 4.702 4.550 -0.117 0.000 0.289 176 Y C 1.039 176.968 175.900 0.050 0.000 1.146 176 Y CA -0.417 57.694 58.100 0.018 0.000 1.182 176 Y CB -0.763 37.704 38.460 0.012 0.000 0.983 176 Y HN 0.001 nan 8.280 nan 0.000 0.524 177 L N -1.505 119.830 121.223 0.187 0.000 2.283 177 L HA 0.603 4.873 4.340 -0.116 0.000 0.259 177 L C -0.709 176.246 176.870 0.141 0.000 1.027 177 L CA -1.728 53.215 54.840 0.171 0.000 0.828 177 L CB 2.204 44.392 42.059 0.215 0.000 1.380 177 L HN -0.318 nan 8.230 nan 0.000 0.425 178 V N 0.718 120.721 119.914 0.149 0.000 2.495 178 V HA 0.374 4.424 4.120 -0.116 0.000 0.298 178 V C -0.927 175.301 176.094 0.224 0.000 1.031 178 V CA -0.733 61.661 62.300 0.157 0.000 0.871 178 V CB 1.523 33.422 31.823 0.126 0.000 0.988 178 V HN 0.680 nan 8.190 nan 0.000 0.432 179 H N 5.447 124.584 119.070 0.110 0.000 2.597 179 H HA 0.468 4.954 4.556 -0.116 0.000 0.303 179 H C -0.694 174.702 175.328 0.113 0.000 1.057 179 H CA -1.040 55.085 56.048 0.129 0.000 1.261 179 H CB 0.868 30.709 29.762 0.132 0.000 1.397 179 H HN 0.541 nan 8.280 nan 0.000 0.461 180 L N 5.928 127.410 121.223 0.432 0.000 2.385 180 L HA 0.072 4.342 4.340 -0.116 0.000 0.285 180 L C 1.422 178.436 176.870 0.241 0.000 1.125 180 L CA -0.384 54.606 54.840 0.249 0.000 0.890 180 L CB 0.428 42.616 42.059 0.215 0.000 1.251 180 L HN 0.678 nan 8.230 nan 0.000 0.445 181 D N 0.379 120.757 120.400 -0.036 0.000 2.178 181 D HA -0.132 4.438 4.640 -0.116 0.000 0.201 181 D C 0.656 176.983 176.300 0.046 0.000 0.980 181 D CA 0.532 54.408 54.000 -0.208 0.000 0.842 181 D CB -0.194 40.438 40.800 -0.280 0.000 0.948 181 D HN 0.339 nan 8.370 nan 0.000 0.472 182 T N 0.489 115.088 114.554 0.075 0.000 2.923 182 T HA -0.008 4.272 4.350 -0.116 0.000 0.309 182 T C 0.161 174.926 174.700 0.108 0.000 1.059 182 T CA 0.277 62.431 62.100 0.090 0.000 1.133 182 T CB 0.490 69.417 68.868 0.099 0.000 1.053 182 T HN 0.157 nan 8.240 nan 0.000 0.530 183 S N 2.381 118.133 115.700 0.086 0.000 2.430 183 S HA 0.309 4.709 4.470 -0.116 0.000 0.289 183 S C 1.159 175.785 174.600 0.044 0.000 1.143 183 S CA -0.891 57.355 58.200 0.076 0.000 1.067 183 S CB -0.065 63.182 63.200 0.078 0.000 0.964 183 S HN 0.596 nan 8.310 nan 0.000 0.485 184 L N 4.102 125.329 121.223 0.008 0.000 2.477 184 L HA 0.203 4.474 4.340 -0.116 0.000 0.220 184 L C 1.245 178.069 176.870 -0.078 0.000 1.106 184 L CA 0.200 54.995 54.840 -0.075 0.000 0.851 184 L CB -0.318 41.654 42.059 -0.145 0.000 0.994 184 L HN 0.717 nan 8.230 nan 0.000 0.462 185 T N -4.661 109.876 114.554 -0.029 0.000 2.696 185 T HA 0.357 4.637 4.350 -0.116 0.000 0.291 185 T C -1.504 173.241 174.700 0.074 0.000 1.095 185 T CA -0.572 61.528 62.100 -0.001 0.000 1.026 185 T CB 1.871 70.714 68.868 -0.042 0.000 1.390 185 T HN -0.098 nan 8.240 nan 0.000 0.513 186 Y N 0.522 120.793 120.300 -0.048 0.000 2.334 186 Y HA 0.588 5.070 4.550 -0.115 0.000 0.336 186 Y C -0.493 175.374 175.900 -0.055 0.000 0.960 186 Y CA -0.809 57.265 58.100 -0.042 0.000 1.164 186 Y CB 1.170 39.607 38.460 -0.039 0.000 1.155 186 Y HN 0.770 nan 8.280 nan 0.000 0.478 187 E N 8.858 128.793 120.200 -0.442 0.000 2.518 187 E HA 0.265 4.545 4.350 -0.116 0.000 0.240 187 E C -2.771 173.578 176.600 -0.418 0.000 0.996 187 E CA -2.248 53.944 56.400 -0.347 0.000 0.768 187 E CB 1.360 30.936 29.700 -0.208 0.000 1.329 187 E HN 0.391 nan 8.360 nan 0.000 0.408 188 P HA 0.195 nan 4.420 nan 0.000 0.280 188 P C -0.827 176.325 177.300 -0.247 0.000 1.244 188 P CA -0.593 62.294 63.100 -0.354 0.000 0.784 188 P CB 1.036 32.572 31.700 -0.274 0.000 0.913 189 L N 2.937 124.027 121.223 -0.221 0.000 2.313 189 L HA 0.747 5.018 4.340 -0.116 0.000 0.283 189 L C 0.878 177.758 176.870 0.017 0.000 1.013 189 L CA 0.189 54.940 54.840 -0.148 0.000 0.816 189 L CB 1.421 43.303 42.059 -0.294 0.000 1.236 189 L HN 0.535 nan 8.230 nan 0.000 0.419 190 G N 1.084 110.027 108.800 0.239 0.000 2.680 190 G HA2 0.546 4.436 3.960 -0.116 0.000 0.290 190 G HA3 0.546 4.436 3.960 -0.116 0.000 0.290 190 G C -1.825 173.422 174.900 0.578 0.000 1.355 190 G CA -0.516 44.795 45.100 0.353 0.000 0.903 190 G HN 0.267 nan 8.290 nan 0.000 0.474 191 W N 0.123 121.606 121.300 0.304 0.000 2.261 191 W HA 0.637 5.219 4.660 -0.131 0.000 0.323 191 W C 0.297 176.850 176.519 0.056 0.000 1.243 191 W CA -1.269 56.135 57.345 0.100 0.000 1.210 191 W CB 1.020 30.447 29.460 -0.055 0.000 1.149 191 W HN 0.642 nan 8.180 nan 0.000 0.562 192 A N 4.813 127.700 122.820 0.113 0.000 2.331 192 A HA 0.867 5.118 4.320 -0.116 0.000 0.320 192 A C -0.799 176.687 177.584 -0.163 0.000 1.138 192 A CA -0.718 51.133 52.037 -0.310 0.000 0.790 192 A CB 0.919 19.577 19.000 -0.571 0.000 1.206 192 A HN 0.631 nan 8.150 nan 0.000 0.470 193 I N -0.560 119.895 120.570 -0.191 0.000 2.934 193 I HA 0.640 4.741 4.170 -0.116 0.000 0.306 193 I C -0.082 175.982 176.117 -0.089 0.000 1.110 193 I CA -1.238 60.011 61.300 -0.085 0.000 1.019 193 I CB 2.163 40.117 38.000 -0.075 0.000 1.227 193 I HN 0.741 nan 8.210 nan 0.000 0.434 194 K N 2.789 123.170 120.400 -0.031 0.000 2.276 194 K HA 0.316 4.567 4.320 -0.116 0.000 0.259 194 K C -0.593 175.999 176.600 -0.013 0.000 1.001 194 K CA -0.618 55.645 56.287 -0.040 0.000 0.927 194 K CB 0.493 32.970 32.500 -0.038 0.000 0.969 194 K HN 0.540 nan 8.250 nan 0.000 0.490 195 K N -0.246 120.143 120.400 -0.019 0.000 2.187 195 K HA 0.163 4.413 4.320 -0.116 0.000 0.247 195 K C 0.894 177.503 176.600 0.014 0.000 1.019 195 K CA 0.568 56.855 56.287 -0.000 0.000 0.893 195 K CB 0.183 32.681 32.500 -0.004 0.000 1.025 195 K HN 0.915 nan 8.250 nan 0.000 0.500 196 G N 0.533 109.347 108.800 0.023 0.000 2.184 196 G HA2 -0.240 3.650 3.960 -0.116 0.000 0.264 196 G HA3 -0.240 3.650 3.960 -0.116 0.000 0.264 196 G C -0.450 174.474 174.900 0.040 0.000 0.975 196 G CA 0.399 45.514 45.100 0.025 0.000 0.642 196 G HN 0.651 nan 8.290 nan 0.000 0.536 197 D N 0.379 120.816 120.400 0.062 0.000 2.458 197 D HA 0.481 5.051 4.640 -0.116 0.000 0.258 197 D C -0.676 175.697 176.300 0.122 0.000 1.134 197 D CA -1.872 52.187 54.000 0.099 0.000 0.915 197 D CB 1.327 42.209 40.800 0.138 0.000 1.028 197 D HN 0.165 nan 8.370 nan 0.000 0.508 198 P HA 0.039 nan 4.420 nan 0.000 0.236 198 P C 0.548 177.936 177.300 0.147 0.000 1.177 198 P CA 0.346 63.510 63.100 0.106 0.000 0.773 198 P CB 0.876 32.623 31.700 0.079 0.000 0.878 199 D N -0.692 119.807 120.400 0.165 0.000 2.120 199 D HA -0.086 4.484 4.640 -0.116 0.000 0.202 199 D C 1.618 178.113 176.300 0.325 0.000 0.972 199 D CA 0.717 54.839 54.000 0.203 0.000 0.837 199 D CB -0.880 40.006 40.800 0.143 0.000 0.989 199 D HN 0.007 nan 8.370 nan 0.000 0.469 200 F N 1.860 121.874 119.950 0.107 0.000 2.161 200 F HA -0.099 4.345 4.527 -0.138 0.000 0.300 200 F C 2.112 178.046 175.800 0.223 0.000 1.089 200 F CA 0.696 58.772 58.000 0.128 0.000 1.282 200 F CB -0.698 38.323 39.000 0.036 0.000 1.010 200 F HN -0.107 nan 8.300 nan 0.000 0.485 201 L N -0.064 121.281 121.223 0.203 0.000 1.970 201 L HA -0.321 3.949 4.340 -0.116 0.000 0.212 201 L C 2.605 179.583 176.870 0.180 0.000 1.071 201 L CA 1.980 56.889 54.840 0.115 0.000 0.751 201 L CB -1.028 41.083 42.059 0.086 0.000 0.889 201 L HN 0.211 nan 8.230 nan 0.000 0.432 202 N N -0.469 118.357 118.700 0.211 0.000 2.037 202 N HA -0.304 4.367 4.740 -0.116 0.000 0.196 202 N C 1.894 177.609 175.510 0.341 0.000 1.034 202 N CA 2.316 55.498 53.050 0.221 0.000 0.861 202 N CB -0.302 38.343 38.487 0.264 0.000 1.039 202 N HN 0.406 nan 8.380 nan 0.000 0.427 203 W N 0.992 122.448 121.300 0.258 0.000 2.335 203 W HA -0.164 4.426 4.660 -0.116 0.000 0.311 203 W C 2.189 178.883 176.519 0.292 0.000 1.213 203 W CA 0.694 58.217 57.345 0.297 0.000 1.274 203 W CB -0.363 29.276 29.460 0.297 0.000 1.148 203 W HN 0.092 nan 8.180 nan 0.000 0.498 204 L N 1.267 122.853 121.223 0.604 0.000 2.017 204 L HA -0.262 4.008 4.340 -0.116 0.000 0.208 204 L C 2.127 179.189 176.870 0.319 0.000 1.073 204 L CA 1.828 56.984 54.840 0.526 0.000 0.745 204 L CB -1.841 40.412 42.059 0.324 0.000 0.894 204 L HN 0.116 nan 8.230 nan 0.000 0.432 205 N N -0.789 117.975 118.700 0.106 0.000 2.149 205 N HA -0.204 4.466 4.740 -0.116 0.000 0.188 205 N C 1.818 177.249 175.510 -0.132 0.000 1.019 205 N CA 1.418 54.425 53.050 -0.072 0.000 0.857 205 N CB -0.346 38.028 38.487 -0.189 0.000 0.997 205 N HN 0.552 nan 8.380 nan 0.000 0.426 206 H N -0.815 118.243 119.070 -0.019 0.000 2.403 206 H HA 0.016 4.503 4.556 -0.116 0.000 0.298 206 H C 1.671 176.923 175.328 -0.128 0.000 1.059 206 H CA 0.799 56.790 56.048 -0.095 0.000 1.363 206 H CB -0.172 29.509 29.762 -0.134 0.000 1.410 206 H HN 0.131 nan 8.280 nan 0.000 0.528 207 F N 0.966 120.766 119.950 -0.249 0.000 2.095 207 F HA -0.226 4.232 4.527 -0.115 0.000 0.298 207 F C 2.119 177.936 175.800 0.028 0.000 1.104 207 F CA 0.879 58.727 58.000 -0.253 0.000 1.232 207 F CB -0.500 38.227 39.000 -0.455 0.000 0.987 207 F HN 0.120 nan 8.300 nan 0.000 0.475 208 L N 0.970 122.224 121.223 0.051 0.000 2.012 208 L HA -0.122 4.148 4.340 -0.116 0.000 0.210 208 L C 2.420 179.207 176.870 -0.139 0.000 1.073 208 L CA 2.290 57.092 54.840 -0.063 0.000 0.748 208 L CB -1.542 40.438 42.059 -0.132 0.000 0.891 208 L HN 0.221 nan 8.230 nan 0.000 0.431 209 A N -1.902 120.871 122.820 -0.077 0.000 2.016 209 A HA -0.131 4.119 4.320 -0.116 0.000 0.217 209 A C 2.168 179.796 177.584 0.073 0.000 1.162 209 A CA 0.913 52.962 52.037 0.020 0.000 0.662 209 A CB -0.416 18.593 19.000 0.015 0.000 0.812 209 A HN 0.534 nan 8.150 nan 0.000 0.450 210 Q N 0.456 120.224 119.800 -0.053 0.000 1.993 210 Q HA -0.175 4.095 4.340 -0.116 0.000 0.202 210 Q C 2.159 178.131 176.000 -0.047 0.000 0.984 210 Q CA 2.037 57.810 55.803 -0.050 0.000 0.837 210 Q CB -0.507 28.171 28.738 -0.100 0.000 0.902 210 Q HN 0.881 nan 8.270 nan 0.000 0.423 211 I N -1.876 118.584 120.570 -0.183 0.000 2.567 211 I HA -0.173 3.927 4.170 -0.116 0.000 0.257 211 I C 1.651 177.776 176.117 0.013 0.000 1.184 211 I CA 1.247 62.489 61.300 -0.097 0.000 1.451 211 I CB -0.290 37.606 38.000 -0.174 0.000 1.089 211 I HN -0.065 nan 8.210 nan 0.000 0.441 212 K N 0.581 120.940 120.400 -0.068 0.000 2.365 212 K HA -0.084 4.167 4.320 -0.116 0.000 0.199 212 K C 0.873 177.298 176.600 -0.293 0.000 1.045 212 K CA 1.147 57.299 56.287 -0.225 0.000 0.962 212 K CB -0.150 32.139 32.500 -0.352 0.000 0.759 212 K HN 0.588 nan 8.250 nan 0.000 0.469 213 H N -1.361 117.675 119.070 -0.057 0.000 3.058 213 H HA 0.086 4.571 4.556 -0.117 0.000 0.266 213 H C 0.845 176.167 175.328 -0.011 0.000 1.135 213 H CA -0.071 55.956 56.048 -0.035 0.000 1.174 213 H CB 0.640 30.377 29.762 -0.042 0.000 1.581 213 H HN 0.000 nan 8.280 nan 0.000 0.553 214 D N -0.477 119.974 120.400 0.086 0.000 2.305 214 D HA 0.039 4.609 4.640 -0.116 0.000 0.206 214 D C 2.002 178.341 176.300 0.065 0.000 0.974 214 D CA 1.103 55.143 54.000 0.067 0.000 0.871 214 D CB 0.221 41.050 40.800 0.049 0.000 0.947 214 D HN 0.501 nan 8.370 nan 0.000 0.516 215 G N -0.226 108.615 108.800 0.068 0.000 2.267 215 G HA2 -0.378 3.513 3.960 -0.116 0.000 0.257 215 G HA3 -0.378 3.513 3.960 -0.116 0.000 0.257 215 G C 1.525 176.491 174.900 0.111 0.000 0.998 215 G CA 1.027 46.175 45.100 0.080 0.000 0.620 215 G HN 0.368 nan 8.290 nan 0.000 0.529 216 S N -0.171 115.596 115.700 0.111 0.000 2.348 216 S HA -0.135 4.265 4.470 -0.116 0.000 0.221 216 S C 1.804 176.509 174.600 0.176 0.000 1.033 216 S CA 1.751 60.026 58.200 0.124 0.000 1.010 216 S CB -0.557 62.701 63.200 0.097 0.000 0.891 216 S HN 0.763 nan 8.310 nan 0.000 0.442 217 Y N 3.031 123.379 120.300 0.079 0.000 2.040 217 Y HA -0.307 4.172 4.550 -0.119 0.000 0.275 217 Y C 1.954 177.994 175.900 0.233 0.000 1.171 217 Y CA 2.206 60.396 58.100 0.150 0.000 1.123 217 Y CB -0.777 37.731 38.460 0.080 0.000 0.963 217 Y HN 0.134 nan 8.280 nan 0.000 0.493 218 D N 0.148 120.731 120.400 0.305 0.000 2.126 218 D HA -0.226 4.344 4.640 -0.116 0.000 0.190 218 D C 2.078 178.490 176.300 0.186 0.000 1.001 218 D CA 2.038 56.164 54.000 0.209 0.000 0.841 218 D CB -0.427 40.460 40.800 0.146 0.000 0.949 218 D HN 0.581 nan 8.370 nan 0.000 0.446 219 E N 0.016 120.310 120.200 0.156 0.000 2.023 219 E HA -0.156 4.124 4.350 -0.116 0.000 0.196 219 E C 2.427 179.135 176.600 0.180 0.000 1.003 219 E CA 0.606 57.090 56.400 0.139 0.000 0.809 219 E CB -0.226 29.541 29.700 0.112 0.000 0.755 219 E HN 0.270 nan 8.360 nan 0.000 0.449 220 L N 0.031 121.393 121.223 0.232 0.000 2.081 220 L HA -0.244 4.027 4.340 -0.116 0.000 0.212 220 L C 2.534 179.710 176.870 0.510 0.000 1.080 220 L CA 1.337 56.421 54.840 0.407 0.000 0.754 220 L CB -0.527 41.761 42.059 0.383 0.000 0.893 220 L HN 0.256 nan 8.230 nan 0.000 0.433 221 Y N 0.769 121.176 120.300 0.179 0.000 2.163 221 Y HA -0.230 4.249 4.550 -0.118 0.000 0.288 221 Y C 2.706 178.673 175.900 0.111 0.000 1.136 221 Y CA 1.608 59.694 58.100 -0.023 0.000 1.147 221 Y CB 0.046 38.346 38.460 -0.267 0.000 0.987 221 Y HN 0.110 nan 8.280 nan 0.000 0.509 222 E N 0.165 120.505 120.200 0.234 0.000 2.051 222 E HA -0.287 3.994 4.350 -0.116 0.000 0.192 222 E C 2.298 178.926 176.600 0.047 0.000 0.991 222 E CA 1.400 57.890 56.400 0.149 0.000 0.799 222 E CB -0.340 29.443 29.700 0.139 0.000 0.748 222 E HN 0.402 nan 8.360 nan 0.000 0.449 223 R N -0.499 120.006 120.500 0.008 0.000 2.170 223 R HA -0.191 4.079 4.340 -0.116 0.000 0.242 223 R C 1.399 177.454 176.300 -0.408 0.000 1.145 223 R CA 1.785 57.766 56.100 -0.198 0.000 0.984 223 R CB -0.149 30.000 30.300 -0.251 0.000 0.869 223 R HN 0.207 nan 8.270 nan 0.000 0.455 224 W N -2.870 118.393 121.300 -0.061 0.000 2.873 224 W HA 0.282 4.877 4.660 -0.108 0.000 0.282 224 W C 0.846 177.107 176.519 -0.430 0.000 1.118 224 W CA -0.636 56.493 57.345 -0.360 0.000 1.480 224 W CB 0.486 29.663 29.460 -0.472 0.000 0.954 224 W HN -0.078 nan 8.180 nan 0.000 0.591 225 F N -1.911 117.881 119.950 -0.265 0.000 2.724 225 F HA 0.182 4.637 4.527 -0.119 0.000 0.306 225 F C 1.391 177.104 175.800 -0.145 0.000 1.100 225 F CA 0.258 58.039 58.000 -0.366 0.000 1.255 225 F CB 0.347 38.720 39.000 -1.045 0.000 1.072 225 F HN -0.343 nan 8.300 nan 0.000 0.589 226 V N -2.252 117.710 119.914 0.079 0.000 3.161 226 V HA 0.034 4.084 4.120 -0.116 0.000 0.221 226 V C -0.132 175.987 176.094 0.041 0.000 1.296 226 V CA -0.127 62.219 62.300 0.076 0.000 1.306 226 V CB -0.165 31.718 31.823 0.101 0.000 1.171 226 V HN -0.095 nan 8.190 nan 0.000 0.513 227 D N 2.034 122.456 120.400 0.036 0.000 2.836 227 D HA -0.088 4.482 4.640 -0.116 0.000 0.220 227 D C 1.043 177.315 176.300 -0.046 0.000 1.094 227 D CA 1.307 55.304 54.000 -0.004 0.000 0.820 227 D CB 1.051 41.844 40.800 -0.012 0.000 1.171 227 D HN 0.550 nan 8.370 nan 0.000 0.507 228 T N 0.563 115.029 114.554 -0.146 0.000 3.085 228 T HA 0.100 4.381 4.350 -0.116 0.000 0.264 228 T C 1.427 175.921 174.700 -0.343 0.000 1.019 228 T CA -0.443 61.473 62.100 -0.308 0.000 0.910 228 T CB 0.147 68.867 68.868 -0.247 0.000 1.059 228 T HN 0.394 nan 8.240 nan 0.000 0.542 229 K N 1.020 121.287 120.400 -0.222 0.000 2.288 229 K HA -0.014 4.236 4.320 -0.116 0.000 0.201 229 K C 1.981 178.484 176.600 -0.162 0.000 1.048 229 K CA 0.991 57.176 56.287 -0.171 0.000 0.956 229 K CB -0.112 32.324 32.500 -0.108 0.000 0.746 229 K HN 0.731 nan 8.250 nan 0.000 0.461 230 W N 0.682 121.838 121.300 -0.240 0.000 2.436 230 W HA -0.108 4.485 4.660 -0.111 0.000 0.284 230 W C 0.806 177.261 176.519 -0.107 0.000 1.225 230 W CA 0.007 57.205 57.345 -0.245 0.000 1.271 230 W CB -0.681 28.493 29.460 -0.477 0.000 1.114 230 W HN -0.113 nan 8.180 nan 0.000 0.559 231 L N 2.185 122.968 121.223 -0.733 0.000 2.447 231 L HA -0.183 4.087 4.340 -0.116 0.000 0.225 231 L C 1.919 178.646 176.870 -0.237 0.000 1.148 231 L CA 1.569 56.007 54.840 -0.670 0.000 0.808 231 L CB -1.370 40.170 42.059 -0.865 0.000 0.928 231 L HN 0.083 nan 8.230 nan 0.000 0.448 232 E N 0.178 120.287 120.200 -0.152 0.000 2.382 232 E HA -0.009 4.271 4.350 -0.116 0.000 0.190 232 E C 0.355 176.966 176.600 0.018 0.000 1.125 232 E CA -0.252 56.108 56.400 -0.067 0.000 0.929 232 E CB -0.236 29.422 29.700 -0.070 0.000 1.053 232 E HN 0.446 nan 8.360 nan 0.000 0.475 233 K N 0.000 120.454 120.400 0.090 0.000 2.780 233 K HA 0.000 4.250 4.320 -0.116 0.000 0.191 233 K CA 0.000 56.388 56.287 0.168 0.000 0.838 233 K CB 0.000 32.603 32.500 0.173 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543