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 1slh_1_A DATA FIRST_RESID 2 DATA SEQUENCE STTLAIVRLD PGLPLPSRAH DGDAGVDLYS AEDVELAPGR RALVRTGVAV DATA SEQUENCE AVPFGMVGLV HPRSGLATRV GLSIVNSPGT IDAGYRGEIK VALINLDPAA DATA SEQUENCE PIVVHRGDRI AQLLVQRVEL VELVEVSSFD EAGLA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.010 0.000 1.055 2 S CA 0.000 58.206 58.200 0.010 0.000 1.107 2 S CB 0.000 63.206 63.200 0.009 0.000 0.593 3 T N 3.827 118.388 114.554 0.011 0.000 2.771 3 T HA 0.511 4.861 4.350 -0.000 0.000 0.291 3 T C 0.053 174.760 174.700 0.013 0.000 0.954 3 T CA 0.120 62.227 62.100 0.013 0.000 1.045 3 T CB 1.189 70.064 68.868 0.012 0.000 0.917 3 T HN 0.491 nan 8.240 nan 0.000 0.484 4 T N 1.964 116.527 114.554 0.014 0.000 2.909 4 T HA 0.668 5.018 4.350 -0.000 0.000 0.286 4 T C -0.501 174.209 174.700 0.017 0.000 1.002 4 T CA -0.911 61.198 62.100 0.014 0.000 1.074 4 T CB 0.938 69.814 68.868 0.012 0.000 0.984 4 T HN 0.324 nan 8.240 nan 0.000 0.495 5 L N 2.679 123.912 121.223 0.015 0.000 2.376 5 L HA 0.746 5.086 4.340 -0.000 0.000 0.275 5 L C -0.152 176.727 176.870 0.016 0.000 0.987 5 L CA -0.666 54.185 54.840 0.018 0.000 0.828 5 L CB 1.386 43.456 42.059 0.018 0.000 1.249 5 L HN 1.024 nan 8.230 nan 0.000 0.409 6 A N 6.341 129.171 122.820 0.016 0.000 2.362 6 A HA 0.578 4.898 4.320 -0.000 0.000 0.276 6 A C -0.528 177.063 177.584 0.011 0.000 1.153 6 A CA -0.182 51.862 52.037 0.011 0.000 0.813 6 A CB 0.046 19.051 19.000 0.008 0.000 1.081 6 A HN 0.799 nan 8.150 nan 0.000 0.507 7 I N 3.113 123.688 120.570 0.008 0.000 2.582 7 I HA 0.537 4.707 4.170 -0.000 0.000 0.292 7 I C -1.313 174.805 176.117 0.003 0.000 1.066 7 I CA -0.817 60.489 61.300 0.010 0.000 1.053 7 I CB 2.105 40.116 38.000 0.018 0.000 1.241 7 I HN 0.333 nan 8.210 nan 0.000 0.421 8 V N 7.578 127.492 119.914 -0.001 0.000 2.384 8 V HA 0.438 4.558 4.120 -0.000 0.000 0.287 8 V C 0.221 176.312 176.094 -0.004 0.000 1.020 8 V CA -0.659 61.637 62.300 -0.007 0.000 0.850 8 V CB 1.499 33.312 31.823 -0.016 0.000 0.987 8 V HN 0.638 nan 8.190 nan 0.000 0.436 9 R N 4.474 124.970 120.500 -0.007 0.000 2.429 9 R HA 0.304 4.643 4.340 -0.000 0.000 0.302 9 R C 1.045 177.340 176.300 -0.010 0.000 1.268 9 R CA -0.215 55.880 56.100 -0.008 0.000 1.090 9 R CB 0.275 30.563 30.300 -0.019 0.000 1.102 9 R HN 0.711 nan 8.270 nan 0.000 0.522 10 L N 0.453 121.673 121.223 -0.004 0.000 2.079 10 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 10 L C 0.980 177.846 176.870 -0.006 0.000 1.081 10 L CA 1.284 56.121 54.840 -0.005 0.000 0.752 10 L CB -0.144 41.915 42.059 -0.000 0.000 0.896 10 L HN 0.479 nan 8.230 nan 0.000 0.433 11 D N 0.349 120.745 120.400 -0.006 0.000 2.472 11 D HA 0.145 4.785 4.640 -0.000 0.000 0.234 11 D C -1.689 174.595 176.300 -0.026 0.000 1.088 11 D CA -1.948 52.046 54.000 -0.011 0.000 0.882 11 D CB 1.562 42.359 40.800 -0.004 0.000 1.037 11 D HN -0.008 nan 8.370 nan 0.000 0.520 12 P HA -0.004 nan 4.420 nan 0.000 0.234 12 P C 1.109 178.380 177.300 -0.048 0.000 1.167 12 P CA 0.268 63.346 63.100 -0.036 0.000 0.763 12 P CB 0.302 31.986 31.700 -0.027 0.000 0.835 13 G N -0.452 108.320 108.800 -0.047 0.000 2.813 13 G HA2 0.112 4.072 3.960 -0.000 0.000 0.209 13 G HA3 0.112 4.072 3.960 -0.000 0.000 0.209 13 G C 0.639 175.483 174.900 -0.093 0.000 1.150 13 G CA -0.050 45.017 45.100 -0.055 0.000 0.785 13 G HN 0.220 nan 8.290 nan 0.000 0.535 14 L N 0.413 121.561 121.223 -0.125 0.000 2.352 14 L HA 0.408 4.748 4.340 -0.000 0.000 0.269 14 L C -2.234 174.443 176.870 -0.321 0.000 1.034 14 L CA -2.158 52.539 54.840 -0.240 0.000 0.806 14 L CB 1.892 43.828 42.059 -0.207 0.000 1.244 14 L HN -0.145 nan 8.230 nan 0.000 0.447 15 P HA 0.158 nan 4.420 nan 0.000 0.277 15 P C -0.773 176.331 177.300 -0.327 0.000 1.240 15 P CA -0.601 62.250 63.100 -0.416 0.000 0.798 15 P CB 0.680 32.097 31.700 -0.471 0.000 0.979 16 L N 5.114 126.265 121.223 -0.120 0.000 2.410 16 L HA 0.275 4.615 4.340 -0.000 0.000 0.273 16 L C -2.136 174.784 176.870 0.083 0.000 1.152 16 L CA -1.566 53.263 54.840 -0.020 0.000 0.855 16 L CB -0.587 41.466 42.059 -0.009 0.000 1.129 16 L HN 0.314 nan 8.230 nan 0.000 0.463 17 P HA 0.148 nan 4.420 nan 0.000 0.265 17 P C -1.282 176.082 177.300 0.107 0.000 1.187 17 P CA 0.043 63.271 63.100 0.212 0.000 0.766 17 P CB 0.626 32.413 31.700 0.145 0.000 0.820 18 S N 1.881 117.634 115.700 0.087 0.000 2.627 18 S HA 0.583 5.053 4.470 -0.000 0.000 0.283 18 S C -0.860 173.739 174.600 -0.002 0.000 1.127 18 S CA -1.109 57.112 58.200 0.036 0.000 0.863 18 S CB 1.849 65.071 63.200 0.036 0.000 1.121 18 S HN 0.364 nan 8.310 nan 0.000 0.479 19 R N 0.369 120.860 120.500 -0.015 0.000 2.229 19 R HA 0.622 4.962 4.340 -0.000 0.000 0.328 19 R C 1.172 177.424 176.300 -0.080 0.000 1.009 19 R CA -0.042 56.037 56.100 -0.034 0.000 0.864 19 R CB 0.891 31.184 30.300 -0.011 0.000 1.085 19 R HN 0.893 nan 8.270 nan 0.000 0.453 20 A N 3.988 126.713 122.820 -0.157 0.000 1.933 20 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 20 A C 0.007 177.278 177.584 -0.522 0.000 1.175 20 A CA 1.230 53.040 52.037 -0.378 0.000 0.628 20 A CB -0.264 18.410 19.000 -0.542 0.000 0.814 20 A HN 0.852 nan 8.150 nan 0.000 0.444 21 H N -2.891 116.181 119.070 0.004 0.000 2.946 21 H HA 0.318 4.874 4.556 -0.000 0.000 0.365 21 H C -0.117 175.213 175.328 0.003 0.000 1.197 21 H CA -0.737 55.313 56.048 0.004 0.000 1.131 21 H CB 1.125 30.888 29.762 0.003 0.000 1.849 21 H HN 0.024 nan 8.280 nan 0.000 0.555 22 D N 1.573 122.057 120.400 0.140 0.000 2.133 22 D HA -0.134 4.505 4.640 -0.000 0.000 0.195 22 D C 1.777 178.112 176.300 0.057 0.000 0.997 22 D CA 1.884 55.928 54.000 0.072 0.000 0.840 22 D CB -0.194 40.638 40.800 0.053 0.000 0.947 22 D HN 0.798 nan 8.370 nan 0.000 0.452 23 G N 0.166 109.003 108.800 0.063 0.000 3.088 23 G HA2 -0.041 3.918 3.960 -0.000 0.000 0.217 23 G HA3 -0.041 3.918 3.960 -0.000 0.000 0.217 23 G C 0.081 175.008 174.900 0.045 0.000 1.159 23 G CA -0.294 44.831 45.100 0.040 0.000 0.760 23 G HN 0.002 nan 8.290 nan 0.000 0.550 24 D N 0.892 121.337 120.400 0.075 0.000 2.583 24 D HA 0.261 4.901 4.640 -0.000 0.000 0.232 24 D C 1.573 177.892 176.300 0.032 0.000 1.128 24 D CA 0.538 54.581 54.000 0.073 0.000 0.859 24 D CB 1.455 42.312 40.800 0.095 0.000 1.169 24 D HN 0.112 nan 8.370 nan 0.000 0.481 25 A N 3.073 125.906 122.820 0.022 0.000 1.865 25 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 25 A C 1.230 178.796 177.584 -0.030 0.000 1.191 25 A CA 1.858 53.894 52.037 -0.002 0.000 0.623 25 A CB -0.458 18.544 19.000 0.004 0.000 0.826 25 A HN 0.584 nan 8.150 nan 0.000 0.444 26 G N -2.509 106.267 108.800 -0.040 0.000 3.176 26 G HA2 0.538 4.498 3.960 -0.000 0.000 0.272 26 G HA3 0.538 4.498 3.960 -0.000 0.000 0.272 26 G C -0.824 174.050 174.900 -0.043 0.000 1.349 26 G CA 0.188 45.251 45.100 -0.062 0.000 0.953 26 G HN 1.092 nan 8.290 nan 0.000 0.559 27 V N -1.734 118.152 119.914 -0.047 0.000 2.604 27 V HA 0.587 4.706 4.120 -0.000 0.000 0.305 27 V C -1.211 174.850 176.094 -0.055 0.000 1.043 27 V CA -1.197 61.082 62.300 -0.035 0.000 0.888 27 V CB 1.746 33.564 31.823 -0.008 0.000 0.995 27 V HN 0.454 nan 8.190 nan 0.000 0.429 28 D N 3.948 124.295 120.400 -0.089 0.000 2.389 28 D HA 0.468 5.107 4.640 -0.000 0.000 0.247 28 D C -0.065 176.114 176.300 -0.202 0.000 1.128 28 D CA 0.349 54.252 54.000 -0.163 0.000 0.884 28 D CB 1.471 42.120 40.800 -0.251 0.000 1.194 28 D HN 0.589 nan 8.370 nan 0.000 0.441 29 L N 2.294 123.420 121.223 -0.161 0.000 2.343 29 L HA 0.338 4.678 4.340 -0.000 0.000 0.275 29 L C -0.197 176.565 176.870 -0.181 0.000 1.056 29 L CA -0.858 53.942 54.840 -0.066 0.000 0.804 29 L CB 0.498 42.560 42.059 0.005 0.000 1.203 29 L HN 0.288 nan 8.230 nan 0.000 0.440 30 Y N 0.002 120.309 120.300 0.012 0.000 2.488 30 Y HA 0.335 4.885 4.550 -0.000 0.000 0.325 30 Y C 0.569 176.480 175.900 0.017 0.000 1.204 30 Y CA -0.524 57.585 58.100 0.015 0.000 1.229 30 Y CB 1.658 40.126 38.460 0.014 0.000 1.274 30 Y HN 0.442 nan 8.280 nan 0.000 0.493 31 S N 0.170 115.980 115.700 0.185 0.000 2.480 31 S HA 0.586 5.056 4.470 -0.000 0.000 0.286 31 S C 0.492 175.160 174.600 0.114 0.000 1.180 31 S CA -0.203 58.063 58.200 0.111 0.000 1.075 31 S CB 0.754 63.999 63.200 0.076 0.000 0.996 31 S HN 0.803 nan 8.310 nan 0.000 0.487 32 A N 3.780 126.648 122.820 0.081 0.000 2.275 32 A HA 0.307 4.627 4.320 -0.000 0.000 0.212 32 A C 0.530 178.143 177.584 0.049 0.000 1.201 32 A CA 0.043 52.116 52.037 0.059 0.000 0.843 32 A CB -0.192 18.836 19.000 0.046 0.000 0.873 32 A HN 0.896 nan 8.150 nan 0.000 0.492 33 E N -0.770 119.461 120.200 0.052 0.000 2.416 33 E HA 0.453 4.803 4.350 -0.000 0.000 0.273 33 E C -1.883 174.745 176.600 0.047 0.000 0.935 33 E CA -1.081 55.345 56.400 0.044 0.000 0.784 33 E CB 0.970 30.689 29.700 0.032 0.000 1.301 33 E HN -0.002 nan 8.360 nan 0.000 0.454 34 D N 0.968 121.396 120.400 0.047 0.000 2.232 34 D HA 0.426 5.066 4.640 -0.000 0.000 0.242 34 D C -0.742 175.564 176.300 0.011 0.000 1.093 34 D CA -0.218 53.809 54.000 0.046 0.000 0.845 34 D CB 2.010 42.859 40.800 0.082 0.000 1.124 34 D HN 0.199 nan 8.370 nan 0.000 0.467 35 V N 1.740 121.639 119.914 -0.025 0.000 3.049 35 V HA 0.389 4.509 4.120 -0.000 0.000 0.309 35 V C -0.388 175.673 176.094 -0.056 0.000 1.148 35 V CA -0.877 61.406 62.300 -0.028 0.000 0.990 35 V CB 2.846 34.657 31.823 -0.020 0.000 1.039 35 V HN 0.444 nan 8.190 nan 0.000 0.430 36 E N 2.147 122.325 120.200 -0.037 0.000 2.256 36 E HA 0.667 5.017 4.350 -0.000 0.000 0.268 36 E C -1.963 174.620 176.600 -0.028 0.000 0.877 36 E CA -0.622 55.753 56.400 -0.042 0.000 0.757 36 E CB 1.943 31.626 29.700 -0.030 0.000 1.183 36 E HN 0.612 nan 8.360 nan 0.000 0.418 37 L N 3.072 124.277 121.223 -0.030 0.000 2.313 37 L HA 0.665 5.005 4.340 -0.000 0.000 0.283 37 L C 0.111 176.971 176.870 -0.017 0.000 1.013 37 L CA -0.816 54.012 54.840 -0.021 0.000 0.816 37 L CB 1.693 43.739 42.059 -0.022 0.000 1.236 37 L HN 0.559 nan 8.230 nan 0.000 0.419 38 A N 4.479 127.292 122.820 -0.012 0.000 2.287 38 A HA 0.663 4.982 4.320 -0.000 0.000 0.273 38 A C -2.407 175.172 177.584 -0.009 0.000 1.091 38 A CA -1.563 50.468 52.037 -0.009 0.000 0.817 38 A CB -0.070 18.926 19.000 -0.007 0.000 1.069 38 A HN 0.460 nan 8.150 nan 0.000 0.492 39 P HA 0.163 nan 4.420 nan 0.000 0.258 39 P C 0.939 178.235 177.300 -0.007 0.000 1.172 39 P CA 2.348 65.443 63.100 -0.008 0.000 0.762 39 P CB 0.350 32.047 31.700 -0.006 0.000 0.764 40 G N 2.446 111.241 108.800 -0.008 0.000 2.179 40 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 40 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 40 G C 0.257 175.153 174.900 -0.008 0.000 0.977 40 G CA -0.353 44.743 45.100 -0.008 0.000 0.641 40 G HN 0.528 nan 8.290 nan 0.000 0.533 41 R N 0.273 120.768 120.500 -0.008 0.000 2.536 41 R HA 0.664 5.003 4.340 -0.000 0.000 0.279 41 R C 0.893 177.188 176.300 -0.009 0.000 1.001 41 R CA -0.479 55.616 56.100 -0.008 0.000 1.027 41 R CB 0.928 31.223 30.300 -0.007 0.000 1.096 41 R HN 0.590 nan 8.270 nan 0.000 0.502 42 R N 0.116 120.612 120.500 -0.008 0.000 2.943 42 R HA 0.878 5.218 4.340 -0.000 0.000 0.246 42 R C -1.224 175.072 176.300 -0.006 0.000 1.201 42 R CA -1.006 55.089 56.100 -0.008 0.000 1.056 42 R CB 1.565 31.860 30.300 -0.007 0.000 1.243 42 R HN 0.575 nan 8.270 nan 0.000 0.498 43 A N 0.470 123.287 122.820 -0.005 0.000 2.605 43 A HA 0.476 4.796 4.320 -0.000 0.000 0.294 43 A C -1.992 175.592 177.584 0.000 0.000 1.062 43 A CA -0.781 51.254 52.037 -0.003 0.000 0.682 43 A CB 1.959 20.957 19.000 -0.004 0.000 1.278 43 A HN 0.537 nan 8.150 nan 0.000 0.410 44 L N 2.321 123.547 121.223 0.004 0.000 2.301 44 L HA 0.614 4.954 4.340 -0.000 0.000 0.278 44 L C -0.847 176.032 176.870 0.014 0.000 1.022 44 L CA -0.266 54.578 54.840 0.008 0.000 0.854 44 L CB 1.016 43.080 42.059 0.009 0.000 1.226 44 L HN 0.492 nan 8.230 nan 0.000 0.429 45 V N 4.987 124.910 119.914 0.016 0.000 2.567 45 V HA 0.488 4.608 4.120 -0.000 0.000 0.289 45 V C 0.588 176.701 176.094 0.033 0.000 1.049 45 V CA -0.774 61.539 62.300 0.022 0.000 0.969 45 V CB 1.236 33.071 31.823 0.019 0.000 0.995 45 V HN 0.601 nan 8.190 nan 0.000 0.471 46 R N 1.994 122.517 120.500 0.038 0.000 2.357 46 R HA 0.323 4.662 4.340 -0.000 0.000 0.296 46 R C 0.998 177.332 176.300 0.057 0.000 1.052 46 R CA 0.234 56.362 56.100 0.047 0.000 0.988 46 R CB 0.996 31.321 30.300 0.042 0.000 1.025 46 R HN 0.931 nan 8.270 nan 0.000 0.469 47 T N -1.619 112.975 114.554 0.066 0.000 3.044 47 T HA 0.134 4.484 4.350 -0.000 0.000 0.250 47 T C 1.285 176.034 174.700 0.083 0.000 1.081 47 T CA 0.347 62.498 62.100 0.084 0.000 1.040 47 T CB 0.425 69.345 68.868 0.086 0.000 0.962 47 T HN 0.827 nan 8.240 nan 0.000 0.506 48 G N 1.058 109.894 108.800 0.060 0.000 2.143 48 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.248 48 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.248 48 G C 0.097 175.019 174.900 0.036 0.000 0.991 48 G CA 0.403 45.527 45.100 0.041 0.000 0.689 48 G HN 1.675 nan 8.290 nan 0.000 0.522 49 V N -3.927 116.016 119.914 0.049 0.000 3.049 49 V HA 1.012 5.132 4.120 -0.000 0.000 0.309 49 V C -0.140 175.980 176.094 0.043 0.000 1.148 49 V CA -0.573 61.752 62.300 0.042 0.000 0.990 49 V CB 1.952 33.809 31.823 0.056 0.000 1.039 49 V HN 1.917 nan 8.190 nan 0.000 0.430 50 A N 2.660 125.492 122.820 0.020 0.000 2.393 50 A HA 0.978 5.297 4.320 -0.000 0.000 0.306 50 A C -0.488 177.099 177.584 0.005 0.000 1.050 50 A CA -0.195 51.840 52.037 -0.003 0.000 0.724 50 A CB 1.807 20.770 19.000 -0.062 0.000 1.248 50 A HN 2.356 nan 8.150 nan 0.000 0.424 51 V N -1.274 118.654 119.914 0.024 0.000 3.046 51 V HA 0.947 5.066 4.120 -0.000 0.000 0.316 51 V C 0.173 176.282 176.094 0.025 0.000 1.104 51 V CA -0.418 61.900 62.300 0.030 0.000 1.006 51 V CB 1.753 33.606 31.823 0.050 0.000 1.058 51 V HN 1.742 nan 8.190 nan 0.000 0.440 52 A N 2.337 125.173 122.820 0.026 0.000 2.937 52 A HA 0.672 4.991 4.320 -0.000 0.000 0.338 52 A C -0.119 177.494 177.584 0.048 0.000 1.273 52 A CA -0.455 51.601 52.037 0.031 0.000 0.937 52 A CB -0.236 18.776 19.000 0.020 0.000 1.133 52 A HN 1.077 nan 8.150 nan 0.000 0.491 53 V N 3.293 123.244 119.914 0.063 0.000 2.540 53 V HA 0.050 4.170 4.120 -0.000 0.000 0.297 53 V C -1.921 174.217 176.094 0.073 0.000 1.024 53 V CA -0.481 61.855 62.300 0.060 0.000 1.105 53 V CB 0.527 32.386 31.823 0.061 0.000 0.938 53 V HN 0.625 nan 8.190 nan 0.000 0.482 54 P HA 0.011 nan 4.420 nan 0.000 0.266 54 P C -0.267 177.110 177.300 0.127 0.000 1.195 54 P CA -0.222 62.934 63.100 0.095 0.000 0.768 54 P CB 0.261 32.002 31.700 0.068 0.000 0.838 55 F N 2.777 122.736 119.950 0.015 0.000 2.629 55 F HA 0.232 4.758 4.527 -0.000 0.000 0.377 55 F C 1.639 177.447 175.800 0.014 0.000 1.101 55 F CA 2.144 60.154 58.000 0.015 0.000 1.301 55 F CB -0.236 38.772 39.000 0.013 0.000 1.062 55 F HN 0.670 nan 8.300 nan 0.000 0.583 56 G N 4.475 112.976 108.800 -0.498 0.000 2.199 56 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.254 56 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.254 56 G C 0.072 174.882 174.900 -0.151 0.000 0.982 56 G CA 0.309 45.221 45.100 -0.312 0.000 0.632 56 G HN 0.639 nan 8.290 nan 0.000 0.529 57 M N -0.887 118.652 119.600 -0.102 0.000 2.861 57 M HA 0.833 5.312 4.480 -0.000 0.000 0.294 57 M C -0.479 175.793 176.300 -0.047 0.000 1.185 57 M CA -1.104 54.166 55.300 -0.051 0.000 0.809 57 M CB 2.556 35.147 32.600 -0.014 0.000 1.722 57 M HN 0.331 nan 8.290 nan 0.000 0.496 58 V N -0.050 119.849 119.914 -0.024 0.000 2.969 58 V HA 0.747 4.866 4.120 -0.000 0.000 0.304 58 V C -0.873 175.218 176.094 -0.005 0.000 1.192 58 V CA -0.391 61.901 62.300 -0.013 0.000 0.962 58 V CB 2.190 34.002 31.823 -0.020 0.000 1.045 58 V HN 0.899 nan 8.190 nan 0.000 0.428 59 G N 4.894 113.697 108.800 0.005 0.000 2.420 59 G HA2 0.667 4.626 3.960 -0.000 0.000 0.284 59 G HA3 0.667 4.626 3.960 -0.000 0.000 0.284 59 G C -1.265 173.632 174.900 -0.006 0.000 1.177 59 G CA -0.487 44.614 45.100 0.001 0.000 0.841 59 G HN 0.846 nan 8.290 nan 0.000 0.527 60 L N 1.438 122.643 121.223 -0.029 0.000 2.516 60 L HA 0.285 4.624 4.340 -0.000 0.000 0.267 60 L C -0.592 176.260 176.870 -0.030 0.000 0.957 60 L CA -0.903 53.938 54.840 0.003 0.000 0.860 60 L CB 2.545 44.627 42.059 0.040 0.000 1.265 60 L HN 0.241 nan 8.230 nan 0.000 0.403 61 V N 2.506 122.463 119.914 0.071 0.000 2.385 61 V HA 0.341 4.460 4.120 -0.000 0.000 0.269 61 V C -0.075 176.164 176.094 0.243 0.000 1.043 61 V CA -0.268 62.079 62.300 0.079 0.000 0.906 61 V CB 0.582 32.432 31.823 0.045 0.000 0.995 61 V HN 0.627 nan 8.190 nan 0.000 0.467 62 H N 5.062 124.123 119.070 -0.015 0.000 2.616 62 H HA 0.445 5.000 4.556 -0.000 0.000 0.353 62 H C -2.461 172.855 175.328 -0.020 0.000 1.170 62 H CA -2.385 53.653 56.048 -0.016 0.000 1.212 62 H CB 2.374 32.128 29.762 -0.014 0.000 1.653 62 H HN 0.414 nan 8.280 nan 0.000 0.537 63 P HA 0.141 nan 4.420 nan 0.000 0.276 63 P C -0.615 176.706 177.300 0.036 0.000 1.244 63 P CA -0.476 62.645 63.100 0.035 0.000 0.801 63 P CB 0.884 32.585 31.700 0.002 0.000 1.006 64 R N 0.690 121.198 120.500 0.013 0.000 2.297 64 R HA 0.188 4.528 4.340 -0.000 0.000 0.308 64 R C 1.382 177.684 176.300 0.003 0.000 1.029 64 R CA -0.096 56.008 56.100 0.006 0.000 0.929 64 R CB 0.581 30.873 30.300 -0.013 0.000 1.046 64 R HN 0.553 nan 8.270 nan 0.000 0.461 65 S N 1.977 117.681 115.700 0.007 0.000 2.406 65 S HA -0.102 4.367 4.470 -0.000 0.000 0.228 65 S C 1.936 176.536 174.600 0.000 0.000 1.020 65 S CA 0.812 59.014 58.200 0.003 0.000 0.965 65 S CB -0.210 62.993 63.200 0.005 0.000 0.798 65 S HN 0.773 nan 8.310 nan 0.000 0.488 66 G N 2.615 111.416 108.800 0.001 0.000 2.545 66 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 66 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 66 G C 1.426 176.325 174.900 -0.002 0.000 1.218 66 G CA 1.177 46.277 45.100 0.001 0.000 0.787 66 G HN 0.499 nan 8.290 nan 0.000 0.571 67 L N 0.891 122.111 121.223 -0.005 0.000 2.042 67 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 67 L C 3.473 180.339 176.870 -0.008 0.000 1.076 67 L CA 1.119 55.955 54.840 -0.007 0.000 0.749 67 L CB -0.496 41.556 42.059 -0.011 0.000 0.893 67 L HN 0.335 nan 8.230 nan 0.000 0.432 68 A N -0.631 122.184 122.820 -0.007 0.000 1.917 68 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 68 A C 2.351 179.930 177.584 -0.008 0.000 1.182 68 A CA 2.633 54.665 52.037 -0.009 0.000 0.633 68 A CB -0.842 18.152 19.000 -0.009 0.000 0.819 68 A HN 0.432 nan 8.150 nan 0.000 0.448 69 T N -1.263 113.287 114.554 -0.006 0.000 2.866 69 T HA -0.005 4.345 4.350 -0.000 0.000 0.250 69 T C 2.118 176.816 174.700 -0.004 0.000 1.033 69 T CA 1.129 63.226 62.100 -0.005 0.000 1.145 69 T CB -0.157 68.710 68.868 -0.003 0.000 0.866 69 T HN 0.469 nan 8.240 nan 0.000 0.434 70 R N 0.846 121.344 120.500 -0.002 0.000 2.097 70 R HA -0.080 4.260 4.340 -0.000 0.000 0.236 70 R C 2.270 178.568 176.300 -0.003 0.000 1.135 70 R CA 1.829 57.928 56.100 -0.001 0.000 0.934 70 R CB -0.406 29.895 30.300 0.001 0.000 0.846 70 R HN 0.428 nan 8.270 nan 0.000 0.431 71 V N -3.942 115.969 119.914 -0.005 0.000 3.380 71 V HA 0.473 4.593 4.120 -0.000 0.000 0.307 71 V C 0.720 176.808 176.094 -0.009 0.000 1.434 71 V CA 0.225 62.520 62.300 -0.007 0.000 1.075 71 V CB 0.416 32.233 31.823 -0.009 0.000 0.954 71 V HN 0.473 nan 8.190 nan 0.000 0.444 72 G N 1.153 109.947 108.800 -0.009 0.000 2.198 72 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 72 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 72 G C -0.268 174.625 174.900 -0.012 0.000 1.025 72 G CA 0.496 45.590 45.100 -0.010 0.000 0.769 72 G HN 0.857 nan 8.290 nan 0.000 0.507 73 L N 0.807 122.022 121.223 -0.013 0.000 2.426 73 L HA 0.784 5.124 4.340 -0.000 0.000 0.271 73 L C 0.384 177.247 176.870 -0.013 0.000 1.169 73 L CA 0.785 55.617 54.840 -0.014 0.000 0.836 73 L CB 1.496 43.545 42.059 -0.016 0.000 1.112 73 L HN 0.424 nan 8.230 nan 0.000 0.465 74 S N 3.895 119.587 115.700 -0.013 0.000 2.656 74 S HA 0.697 5.167 4.470 -0.000 0.000 0.273 74 S C -1.208 173.385 174.600 -0.011 0.000 1.168 74 S CA -0.721 57.471 58.200 -0.013 0.000 0.817 74 S CB 0.870 64.061 63.200 -0.015 0.000 1.146 74 S HN 0.491 nan 8.310 nan 0.000 0.475 75 I N 2.695 123.258 120.570 -0.011 0.000 2.410 75 I HA 0.322 4.492 4.170 -0.000 0.000 0.286 75 I C 1.101 177.210 176.117 -0.013 0.000 1.009 75 I CA -0.629 60.666 61.300 -0.009 0.000 1.111 75 I CB 1.933 39.933 38.000 -0.001 0.000 1.262 75 I HN 0.491 nan 8.210 nan 0.000 0.443 76 V N 4.684 124.591 119.914 -0.012 0.000 2.324 76 V HA -0.261 3.859 4.120 -0.000 0.000 0.250 76 V C 1.576 177.661 176.094 -0.016 0.000 1.060 76 V CA 2.049 64.341 62.300 -0.014 0.000 1.042 76 V CB -0.641 31.175 31.823 -0.012 0.000 0.650 76 V HN 0.966 nan 8.190 nan 0.000 0.450 77 N N -0.582 118.108 118.700 -0.016 0.000 2.453 77 N HA 0.066 4.806 4.740 -0.000 0.000 0.270 77 N C 0.090 175.590 175.510 -0.017 0.000 1.195 77 N CA 0.079 53.118 53.050 -0.018 0.000 0.902 77 N CB 0.569 39.044 38.487 -0.021 0.000 1.186 77 N HN 0.279 nan 8.380 nan 0.000 0.510 78 S N 2.376 118.064 115.700 -0.020 0.000 2.549 78 S HA 0.254 4.724 4.470 -0.000 0.000 0.279 78 S C -2.071 172.502 174.600 -0.044 0.000 1.321 78 S CA -0.822 57.363 58.200 -0.026 0.000 1.054 78 S CB 0.191 63.367 63.200 -0.041 0.000 0.899 78 S HN 0.341 nan 8.310 nan 0.000 0.497 79 P HA 0.304 nan 4.420 nan 0.000 0.286 79 P C -0.082 177.236 177.300 0.030 0.000 1.269 79 P CA -0.429 62.676 63.100 0.010 0.000 0.787 79 P CB 0.737 32.444 31.700 0.011 0.000 0.920 80 G N 2.194 111.019 108.800 0.042 0.000 2.442 80 G HA2 0.325 4.285 3.960 -0.000 0.000 0.249 80 G HA3 0.325 4.285 3.960 -0.000 0.000 0.249 80 G C -0.263 174.640 174.900 0.005 0.000 1.263 80 G CA -0.150 44.955 45.100 0.007 0.000 0.846 80 G HN 0.454 nan 8.290 nan 0.000 0.555 81 T N 3.116 117.655 114.554 -0.025 0.000 2.767 81 T HA 0.386 4.736 4.350 -0.000 0.000 0.288 81 T C 0.124 174.787 174.700 -0.063 0.000 0.963 81 T CA -0.223 61.859 62.100 -0.030 0.000 1.019 81 T CB 1.046 69.895 68.868 -0.033 0.000 0.923 81 T HN 0.210 nan 8.240 nan 0.000 0.468 82 I N 3.774 124.323 120.570 -0.035 0.000 2.359 82 I HA 0.253 4.423 4.170 -0.000 0.000 0.284 82 I C 0.229 176.356 176.117 0.016 0.000 1.018 82 I CA -0.886 60.397 61.300 -0.029 0.000 1.173 82 I CB 1.083 39.101 38.000 0.031 0.000 1.326 82 I HN 0.562 nan 8.210 nan 0.000 0.462 83 D N 4.775 125.187 120.400 0.020 0.000 2.382 83 D HA 0.150 4.790 4.640 -0.000 0.000 0.245 83 D C 1.179 177.547 176.300 0.112 0.000 1.120 83 D CA -0.001 54.032 54.000 0.055 0.000 0.890 83 D CB 1.947 42.781 40.800 0.057 0.000 1.201 83 D HN 0.602 nan 8.370 nan 0.000 0.433 84 A N 2.758 125.628 122.820 0.082 0.000 1.948 84 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 84 A C 2.054 179.723 177.584 0.141 0.000 1.177 84 A CA 2.102 54.203 52.037 0.106 0.000 0.636 84 A CB -0.773 18.288 19.000 0.102 0.000 0.815 84 A HN 0.676 nan 8.150 nan 0.000 0.449 85 G N -2.525 106.366 108.800 0.152 0.000 2.511 85 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.217 85 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.217 85 G C 0.573 175.560 174.900 0.145 0.000 1.133 85 G CA 0.430 45.614 45.100 0.141 0.000 0.792 85 G HN 0.485 nan 8.290 nan 0.000 0.539 86 Y N 2.047 122.369 120.300 0.036 0.000 2.677 86 Y HA 0.205 4.755 4.550 -0.000 0.000 0.335 86 Y C 1.079 176.994 175.900 0.025 0.000 1.162 86 Y CA -0.376 57.740 58.100 0.027 0.000 1.483 86 Y CB 0.560 39.033 38.460 0.022 0.000 1.209 86 Y HN -0.082 nan 8.280 nan 0.000 0.528 87 R N 4.284 124.478 120.500 -0.510 0.000 2.543 87 R HA 0.243 4.583 4.340 -0.000 0.000 0.323 87 R C 0.606 176.541 176.300 -0.609 0.000 1.002 87 R CA 0.336 56.190 56.100 -0.409 0.000 1.106 87 R CB 0.402 30.587 30.300 -0.190 0.000 1.280 87 R HN 0.835 nan 8.270 nan 0.000 0.549 88 G N 0.540 108.526 108.800 -1.356 0.000 2.557 88 G HA2 0.109 4.069 3.960 -0.000 0.000 0.292 88 G HA3 0.109 4.069 3.960 -0.000 0.000 0.292 88 G C -0.535 174.141 174.900 -0.372 0.000 1.237 88 G CA -0.406 44.195 45.100 -0.832 0.000 0.978 88 G HN 0.130 nan 8.290 nan 0.000 0.498 89 E N -0.945 119.243 120.200 -0.020 0.000 2.383 89 E HA 0.175 4.525 4.350 -0.000 0.000 0.264 89 E C -0.025 176.725 176.600 0.250 0.000 1.050 89 E CA -0.356 56.097 56.400 0.088 0.000 0.896 89 E CB 0.511 30.252 29.700 0.068 0.000 0.982 89 E HN 0.232 nan 8.360 nan 0.000 0.424 90 I N 3.894 124.583 120.570 0.199 0.000 2.474 90 I HA 0.159 4.328 4.170 -0.000 0.000 0.287 90 I C 0.181 176.363 176.117 0.109 0.000 1.048 90 I CA 0.092 61.503 61.300 0.184 0.000 1.383 90 I CB 0.799 38.878 38.000 0.133 0.000 1.412 90 I HN 0.423 nan 8.210 nan 0.000 0.531 91 K N 4.930 125.374 120.400 0.073 0.000 2.422 91 K HA 0.637 4.957 4.320 -0.000 0.000 0.251 91 K C -1.508 175.106 176.600 0.023 0.000 0.933 91 K CA -0.788 55.527 56.287 0.047 0.000 0.798 91 K CB 2.917 35.444 32.500 0.044 0.000 1.238 91 K HN 0.226 nan 8.250 nan 0.000 0.428 92 V N 1.564 121.491 119.914 0.021 0.000 2.417 92 V HA 0.389 4.509 4.120 -0.000 0.000 0.291 92 V C -0.142 175.956 176.094 0.006 0.000 1.024 92 V CA -0.937 61.370 62.300 0.012 0.000 0.861 92 V CB 1.407 33.238 31.823 0.013 0.000 0.985 92 V HN 0.908 nan 8.190 nan 0.000 0.436 93 A N 6.708 129.528 122.820 -0.000 0.000 2.922 93 A HA 0.562 4.882 4.320 -0.000 0.000 0.298 93 A C -0.038 177.543 177.584 -0.005 0.000 1.588 93 A CA -0.209 51.825 52.037 -0.003 0.000 1.288 93 A CB -0.575 18.420 19.000 -0.008 0.000 1.130 93 A HN 0.808 nan 8.150 nan 0.000 0.557 94 L N 1.771 122.992 121.223 -0.004 0.000 2.417 94 L HA 0.516 4.856 4.340 -0.000 0.000 0.268 94 L C 0.131 176.995 176.870 -0.010 0.000 1.158 94 L CA -0.039 54.796 54.840 -0.008 0.000 0.819 94 L CB 1.096 43.150 42.059 -0.010 0.000 1.112 94 L HN 0.652 nan 8.230 nan 0.000 0.458 95 I N 2.178 122.741 120.570 -0.012 0.000 2.692 95 I HA 0.253 4.423 4.170 -0.000 0.000 0.293 95 I C -1.011 175.098 176.117 -0.013 0.000 1.200 95 I CA -0.597 60.695 61.300 -0.012 0.000 1.036 95 I CB 2.157 40.150 38.000 -0.011 0.000 1.258 95 I HN 0.525 nan 8.210 nan 0.000 0.421 96 N N 7.630 126.321 118.700 -0.013 0.000 2.469 96 N HA 0.279 5.019 4.740 -0.000 0.000 0.239 96 N C 0.041 175.544 175.510 -0.012 0.000 1.053 96 N CA -0.113 52.928 53.050 -0.014 0.000 0.937 96 N CB 0.679 39.158 38.487 -0.014 0.000 1.163 96 N HN 0.700 nan 8.380 nan 0.000 0.509 97 L N 1.282 122.498 121.223 -0.012 0.000 2.612 97 L HA 0.155 4.495 4.340 -0.000 0.000 0.230 97 L C 0.434 177.298 176.870 -0.009 0.000 1.140 97 L CA -0.057 54.777 54.840 -0.011 0.000 0.896 97 L CB -0.326 41.726 42.059 -0.011 0.000 1.065 97 L HN 0.448 nan 8.230 nan 0.000 0.447 98 D N -0.051 120.344 120.400 -0.009 0.000 2.304 98 D HA 0.117 4.757 4.640 -0.000 0.000 0.247 98 D C -1.506 174.790 176.300 -0.007 0.000 1.089 98 D CA -1.570 52.426 54.000 -0.008 0.000 0.910 98 D CB 1.622 42.417 40.800 -0.008 0.000 1.199 98 D HN -0.173 nan 8.370 nan 0.000 0.426 99 P HA 0.047 nan 4.420 nan 0.000 0.217 99 P C 0.001 177.298 177.300 -0.004 0.000 1.151 99 P CA 1.018 64.115 63.100 -0.005 0.000 0.828 99 P CB 0.360 32.058 31.700 -0.004 0.000 0.788 100 A N -2.066 120.752 122.820 -0.004 0.000 2.263 100 A HA 0.615 4.934 4.320 -0.000 0.000 0.200 100 A C 0.956 178.538 177.584 -0.003 0.000 1.428 100 A CA 0.323 52.358 52.037 -0.003 0.000 1.050 100 A CB -0.122 18.877 19.000 -0.002 0.000 1.226 100 A HN 0.149 nan 8.150 nan 0.000 0.501 101 A N 1.496 124.313 122.820 -0.004 0.000 2.260 101 A HA 0.682 5.002 4.320 -0.000 0.000 0.314 101 A C -2.873 174.706 177.584 -0.007 0.000 1.257 101 A CA -1.528 50.507 52.037 -0.004 0.000 0.871 101 A CB 0.057 19.055 19.000 -0.003 0.000 1.166 101 A HN 0.133 nan 8.150 nan 0.000 0.522 102 P HA 0.242 nan 4.420 nan 0.000 0.269 102 P C -0.650 176.639 177.300 -0.019 0.000 1.215 102 P CA 0.242 63.334 63.100 -0.013 0.000 0.780 102 P CB 0.508 32.202 31.700 -0.010 0.000 0.898 103 I N 1.279 121.832 120.570 -0.028 0.000 2.493 103 I HA 0.339 4.509 4.170 -0.000 0.000 0.298 103 I C -0.543 175.533 176.117 -0.068 0.000 0.998 103 I CA -0.985 60.291 61.300 -0.041 0.000 1.137 103 I CB 1.984 39.961 38.000 -0.038 0.000 1.310 103 I HN -0.062 nan 8.210 nan 0.000 0.445 104 V N 6.655 126.506 119.914 -0.105 0.000 2.407 104 V HA 0.334 4.454 4.120 -0.000 0.000 0.291 104 V C -0.137 175.750 176.094 -0.344 0.000 1.018 104 V CA -0.658 61.522 62.300 -0.200 0.000 0.842 104 V CB 1.857 33.565 31.823 -0.192 0.000 0.996 104 V HN 0.386 nan 8.190 nan 0.000 0.426 105 V N 5.040 124.770 119.914 -0.307 0.000 2.427 105 V HA 0.500 4.620 4.120 -0.000 0.000 0.286 105 V C -0.309 175.592 176.094 -0.322 0.000 1.034 105 V CA -0.618 61.527 62.300 -0.259 0.000 0.893 105 V CB 1.378 33.141 31.823 -0.101 0.000 0.982 105 V HN 0.777 nan 8.190 nan 0.000 0.452 106 H N 3.631 122.716 119.070 0.025 0.000 2.492 106 H HA 0.397 4.952 4.556 -0.000 0.000 0.345 106 H C 0.233 175.586 175.328 0.042 0.000 1.136 106 H CA -0.739 55.326 56.048 0.029 0.000 1.202 106 H CB 1.419 31.198 29.762 0.028 0.000 1.524 106 H HN 0.596 nan 8.280 nan 0.000 0.506 107 R N 0.791 121.392 120.500 0.168 0.000 2.538 107 R HA 0.120 4.459 4.340 -0.000 0.000 0.282 107 R C 0.653 177.032 176.300 0.132 0.000 1.009 107 R CA 1.350 57.521 56.100 0.118 0.000 1.063 107 R CB -0.189 30.160 30.300 0.081 0.000 0.945 107 R HN 1.027 nan 8.270 nan 0.000 0.414 108 G N 2.959 111.853 108.800 0.156 0.000 2.218 108 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 108 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 108 G C -0.464 174.619 174.900 0.305 0.000 0.994 108 G CA 0.040 45.261 45.100 0.201 0.000 0.637 108 G HN 0.660 nan 8.290 nan 0.000 0.505 109 D N 0.858 121.380 120.400 0.204 0.000 2.341 109 D HA 0.451 5.091 4.640 -0.000 0.000 0.245 109 D C 0.888 177.198 176.300 0.018 0.000 1.106 109 D CA -0.049 54.023 54.000 0.120 0.000 0.905 109 D CB 0.523 41.373 40.800 0.084 0.000 1.202 109 D HN 0.306 nan 8.370 nan 0.000 0.426 110 R N 2.057 122.490 120.500 -0.111 0.000 2.220 110 R HA 0.245 4.584 4.340 -0.000 0.000 0.340 110 R C 0.910 177.130 176.300 -0.134 0.000 1.076 110 R CA -0.108 55.824 56.100 -0.280 0.000 0.920 110 R CB 0.337 30.441 30.300 -0.325 0.000 1.062 110 R HN 0.503 nan 8.270 nan 0.000 0.469 111 I N -1.350 119.157 120.570 -0.104 0.000 4.018 111 I HA 0.482 4.652 4.170 -0.000 0.000 0.337 111 I C 0.286 176.379 176.117 -0.040 0.000 1.327 111 I CA -0.224 61.046 61.300 -0.051 0.000 1.100 111 I CB 0.632 38.619 38.000 -0.021 0.000 1.025 111 I HN 0.456 nan 8.210 nan 0.000 0.396 112 A N 1.489 124.273 122.820 -0.059 0.000 2.410 112 A HA 0.656 4.976 4.320 -0.000 0.000 0.300 112 A C -1.703 175.852 177.584 -0.049 0.000 1.077 112 A CA -0.567 51.452 52.037 -0.029 0.000 0.610 112 A CB 0.807 19.803 19.000 -0.006 0.000 1.371 112 A HN 0.420 nan 8.150 nan 0.000 0.510 113 Q N -0.234 119.551 119.800 -0.024 0.000 2.345 113 Q HA 0.739 5.079 4.340 -0.000 0.000 0.275 113 Q C -2.038 173.911 176.000 -0.085 0.000 1.063 113 Q CA -0.763 55.007 55.803 -0.055 0.000 0.819 113 Q CB 1.908 30.616 28.738 -0.051 0.000 1.356 113 Q HN 1.151 nan 8.270 nan 0.000 0.418 114 L N 3.209 124.378 121.223 -0.090 0.000 2.287 114 L HA 0.542 4.882 4.340 -0.000 0.000 0.287 114 L C -1.875 174.912 176.870 -0.138 0.000 1.022 114 L CA -0.423 54.356 54.840 -0.100 0.000 0.814 114 L CB 1.309 43.345 42.059 -0.039 0.000 1.217 114 L HN 0.774 nan 8.230 nan 0.000 0.420 115 L N 5.120 126.214 121.223 -0.216 0.000 2.330 115 L HA 0.710 5.050 4.340 -0.000 0.000 0.271 115 L C -0.663 176.143 176.870 -0.106 0.000 1.013 115 L CA -0.522 54.205 54.840 -0.188 0.000 0.816 115 L CB 2.191 44.067 42.059 -0.305 0.000 1.287 115 L HN 0.297 nan 8.230 nan 0.000 0.435 116 V N 1.753 121.630 119.914 -0.063 0.000 2.540 116 V HA 0.593 4.713 4.120 -0.000 0.000 0.302 116 V C -0.487 175.592 176.094 -0.024 0.000 1.035 116 V CA -0.608 61.673 62.300 -0.032 0.000 0.873 116 V CB 1.669 33.483 31.823 -0.015 0.000 0.992 116 V HN 0.765 nan 8.190 nan 0.000 0.428 117 Q N 2.822 122.612 119.800 -0.017 0.000 2.495 117 Q HA 0.609 4.948 4.340 -0.000 0.000 0.287 117 Q C -0.949 175.042 176.000 -0.015 0.000 1.078 117 Q CA -1.068 54.728 55.803 -0.011 0.000 0.793 117 Q CB 3.224 31.960 28.738 -0.004 0.000 1.459 117 Q HN 0.607 nan 8.270 nan 0.000 0.422 118 R N 0.133 120.624 120.500 -0.016 0.000 2.560 118 R HA 0.576 4.915 4.340 -0.000 0.000 0.270 118 R C -0.771 175.510 176.300 -0.032 0.000 1.074 118 R CA -0.427 55.658 56.100 -0.026 0.000 1.140 118 R CB 1.219 31.507 30.300 -0.021 0.000 1.073 118 R HN 0.315 nan 8.270 nan 0.000 0.527 119 V N 1.326 121.208 119.914 -0.053 0.000 2.876 119 V HA 0.231 4.351 4.120 -0.000 0.000 0.312 119 V C -1.145 174.909 176.094 -0.068 0.000 1.085 119 V CA -0.777 61.490 62.300 -0.054 0.000 0.945 119 V CB 2.298 34.085 31.823 -0.061 0.000 1.017 119 V HN 0.648 nan 8.190 nan 0.000 0.428 120 E N 5.650 125.819 120.200 -0.051 0.000 2.044 120 E HA 0.299 4.649 4.350 -0.000 0.000 0.282 120 E C -0.388 176.177 176.600 -0.057 0.000 1.031 120 E CA -0.143 56.228 56.400 -0.048 0.000 0.824 120 E CB 1.223 30.906 29.700 -0.028 0.000 1.076 120 E HN 0.590 nan 8.360 nan 0.000 0.395 121 L N 4.217 125.392 121.223 -0.081 0.000 2.416 121 L HA 0.058 4.398 4.340 -0.000 0.000 0.243 121 L C 0.807 177.655 176.870 -0.037 0.000 1.373 121 L CA -0.549 54.243 54.840 -0.080 0.000 1.227 121 L CB -0.818 41.161 42.059 -0.134 0.000 1.428 121 L HN 0.225 nan 8.230 nan 0.000 0.425 122 V N -1.478 118.422 119.914 -0.023 0.000 3.178 122 V HA 0.068 4.188 4.120 -0.000 0.000 0.306 122 V C 0.352 176.448 176.094 0.002 0.000 1.107 122 V CA -0.430 61.866 62.300 -0.007 0.000 1.195 122 V CB 1.025 32.847 31.823 -0.002 0.000 0.993 122 V HN 0.665 nan 8.190 nan 0.000 0.493 123 E N 2.065 122.270 120.200 0.010 0.000 2.133 123 E HA 0.443 4.793 4.350 -0.000 0.000 0.274 123 E C -1.367 175.243 176.600 0.018 0.000 0.930 123 E CA -0.945 55.464 56.400 0.015 0.000 0.770 123 E CB 1.510 31.220 29.700 0.018 0.000 1.104 123 E HN 0.716 nan 8.360 nan 0.000 0.403 124 L N 4.250 125.484 121.223 0.018 0.000 2.367 124 L HA 0.181 4.520 4.340 -0.000 0.000 0.275 124 L C -0.441 176.441 176.870 0.021 0.000 1.129 124 L CA -0.027 54.826 54.840 0.021 0.000 0.839 124 L CB 1.379 43.449 42.059 0.018 0.000 1.133 124 L HN 0.358 nan 8.230 nan 0.000 0.453 125 V N 3.610 123.540 119.914 0.026 0.000 2.340 125 V HA 0.223 4.343 4.120 -0.000 0.000 0.277 125 V C 0.181 176.287 176.094 0.021 0.000 1.017 125 V CA -0.845 61.469 62.300 0.023 0.000 0.820 125 V CB 1.233 33.072 31.823 0.027 0.000 1.028 125 V HN 0.755 nan 8.190 nan 0.000 0.436 126 E N 3.486 123.690 120.200 0.006 0.000 2.413 126 E HA 0.383 4.733 4.350 -0.000 0.000 0.263 126 E C -0.420 176.169 176.600 -0.019 0.000 1.015 126 E CA -0.079 56.315 56.400 -0.011 0.000 0.916 126 E CB 1.260 30.949 29.700 -0.019 0.000 0.947 126 E HN 0.624 nan 8.360 nan 0.000 0.440 127 V N 0.642 120.527 119.914 -0.049 0.000 3.160 127 V HA 0.384 4.503 4.120 -0.000 0.000 0.310 127 V C 0.678 176.712 176.094 -0.101 0.000 1.181 127 V CA 0.059 62.325 62.300 -0.056 0.000 1.047 127 V CB 1.356 33.156 31.823 -0.038 0.000 1.068 127 V HN 0.799 nan 8.190 nan 0.000 0.441 128 S N 0.825 116.473 115.700 -0.085 0.000 2.371 128 S HA 0.184 4.654 4.470 -0.000 0.000 0.221 128 S C 0.921 175.433 174.600 -0.147 0.000 1.036 128 S CA 0.751 58.894 58.200 -0.094 0.000 0.965 128 S CB -0.365 62.801 63.200 -0.057 0.000 0.845 128 S HN 2.183 nan 8.310 nan 0.000 0.475 129 S N -1.143 114.472 115.700 -0.142 0.000 2.564 129 S HA 0.617 5.087 4.470 -0.000 0.000 0.274 129 S C 0.024 174.553 174.600 -0.118 0.000 1.124 129 S CA -0.880 57.213 58.200 -0.177 0.000 0.869 129 S CB 0.311 63.467 63.200 -0.073 0.000 1.105 129 S HN 0.176 nan 8.310 nan 0.000 0.472 130 F N 1.062 121.011 119.950 -0.001 0.000 2.186 130 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 130 F C 2.192 177.992 175.800 -0.001 0.000 1.090 130 F CA 1.074 59.074 58.000 -0.001 0.000 1.307 130 F CB -0.065 38.934 39.000 -0.001 0.000 1.019 130 F HN 0.609 nan 8.300 nan 0.000 0.489 131 D N 0.535 121.038 120.400 0.171 0.000 2.087 131 D HA -0.189 4.451 4.640 -0.000 0.000 0.192 131 D C 1.958 178.300 176.300 0.071 0.000 0.993 131 D CA 1.492 55.551 54.000 0.098 0.000 0.828 131 D CB -0.541 40.296 40.800 0.062 0.000 0.968 131 D HN 0.399 nan 8.370 nan 0.000 0.448 132 E N 0.974 121.204 120.200 0.050 0.000 2.021 132 E HA -0.209 4.140 4.350 -0.000 0.000 0.200 132 E C 2.208 178.835 176.600 0.045 0.000 1.015 132 E CA 1.249 57.669 56.400 0.033 0.000 0.824 132 E CB -0.181 29.526 29.700 0.013 0.000 0.762 132 E HN 0.198 nan 8.360 nan 0.000 0.454 133 A N 0.134 122.993 122.820 0.063 0.000 1.948 133 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 133 A C 1.873 179.499 177.584 0.069 0.000 1.177 133 A CA 1.922 54.004 52.037 0.074 0.000 0.636 133 A CB -0.656 18.416 19.000 0.121 0.000 0.815 133 A HN 0.499 nan 8.150 nan 0.000 0.449 134 G N -2.522 106.326 108.800 0.080 0.000 2.186 134 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.130 134 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.130 134 G C -0.240 174.686 174.900 0.042 0.000 1.031 134 G CA -0.062 45.069 45.100 0.053 0.000 0.697 134 G HN 0.652 nan 8.290 nan 0.000 0.494 135 L N 0.633 121.895 121.223 0.065 0.000 2.470 135 L HA 0.765 5.105 4.340 -0.000 0.000 0.253 135 L C 0.561 177.412 176.870 -0.033 0.000 1.163 135 L CA -0.028 54.804 54.840 -0.012 0.000 0.932 135 L CB 1.066 43.085 42.059 -0.067 0.000 1.213 135 L HN 0.433 nan 8.230 nan 0.000 0.485 136 A N 0.000 122.812 122.820 -0.014 0.000 2.254 136 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 136 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 136 A CB 0.000 19.022 19.000 0.036 0.000 0.831 136 A HN 0.000 nan 8.150 nan 0.000 0.486