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 3hxn_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.823 176.094 -0.452 0.000 1.182 1 V CA 0.000 62.110 62.300 -0.316 0.000 1.235 1 V CB 0.000 31.719 31.823 -0.174 0.000 1.184 2 H N 4.897 123.944 119.070 -0.038 0.000 2.741 2 H HA 0.615 5.160 4.556 -0.018 0.000 0.282 2 H C -0.563 174.737 175.328 -0.046 0.000 1.122 2 H CA -0.290 55.734 56.048 -0.039 0.000 1.293 2 H CB 1.638 31.382 29.762 -0.030 0.000 1.415 2 H HN 0.623 nan 8.280 nan 0.000 0.472 3 L N 3.541 124.779 121.223 0.024 0.000 2.264 3 L HA 0.139 4.468 4.340 -0.018 0.000 0.289 3 L C 1.064 177.937 176.870 0.005 0.000 1.044 3 L CA -0.733 54.096 54.840 -0.017 0.000 0.807 3 L CB 1.113 43.128 42.059 -0.073 0.000 1.192 3 L HN 0.566 nan 8.230 nan 0.000 0.425 4 T N 0.593 115.145 114.554 -0.003 0.000 2.932 4 T HA 0.081 4.421 4.350 -0.018 0.000 0.312 4 T C -1.366 173.323 174.700 -0.019 0.000 1.071 4 T CA -1.237 60.859 62.100 -0.007 0.000 1.128 4 T CB 0.667 69.527 68.868 -0.014 0.000 0.984 4 T HN 0.451 nan 8.240 nan 0.000 0.549 5 P HA -0.244 nan 4.420 nan 0.000 0.218 5 P C 1.402 178.686 177.300 -0.027 0.000 1.154 5 P CA 1.612 64.699 63.100 -0.022 0.000 0.872 5 P CB 0.063 31.752 31.700 -0.018 0.000 0.790 6 E N 0.551 120.736 120.200 -0.025 0.000 2.204 6 E HA -0.166 4.173 4.350 -0.018 0.000 0.194 6 E C 1.811 178.388 176.600 -0.039 0.000 0.989 6 E CA 0.952 57.336 56.400 -0.026 0.000 0.824 6 E CB -0.827 28.860 29.700 -0.022 0.000 0.756 6 E HN 0.422 nan 8.360 nan 0.000 0.477 7 E N 1.105 121.277 120.200 -0.048 0.000 2.107 7 E HA -0.071 4.268 4.350 -0.018 0.000 0.191 7 E C 2.072 178.614 176.600 -0.096 0.000 0.982 7 E CA 0.529 56.885 56.400 -0.073 0.000 0.809 7 E CB 0.037 29.694 29.700 -0.073 0.000 0.756 7 E HN 0.166 nan 8.360 nan 0.000 0.459 8 K N 0.605 120.959 120.400 -0.076 0.000 2.026 8 K HA -0.134 4.175 4.320 -0.018 0.000 0.208 8 K C 2.306 178.866 176.600 -0.066 0.000 1.048 8 K CA 1.387 57.624 56.287 -0.082 0.000 0.929 8 K CB 0.035 32.499 32.500 -0.059 0.000 0.713 8 K HN -0.049 nan 8.250 nan 0.000 0.439 9 S N 0.633 116.308 115.700 -0.043 0.000 2.351 9 S HA -0.201 4.258 4.470 -0.018 0.000 0.220 9 S C 2.064 176.656 174.600 -0.012 0.000 1.035 9 S CA 1.406 59.593 58.200 -0.021 0.000 1.031 9 S CB -0.411 62.781 63.200 -0.013 0.000 0.928 9 S HN 0.519 nan 8.310 nan 0.000 0.433 10 A N 1.132 123.936 122.820 -0.026 0.000 1.917 10 A HA -0.105 4.204 4.320 -0.018 0.000 0.219 10 A C 2.377 179.967 177.584 0.010 0.000 1.182 10 A CA 1.842 53.873 52.037 -0.010 0.000 0.633 10 A CB -1.062 17.918 19.000 -0.032 0.000 0.819 10 A HN 0.343 nan 8.150 nan 0.000 0.448 11 V N -0.512 119.343 119.914 -0.098 0.000 2.261 11 V HA -0.234 3.876 4.120 -0.018 0.000 0.246 11 V C 2.759 178.889 176.094 0.059 0.000 1.047 11 V CA 2.540 64.719 62.300 -0.202 0.000 1.015 11 V CB -1.246 30.319 31.823 -0.431 0.000 0.642 11 V HN 0.615 nan 8.190 nan 0.000 0.446 12 T N 0.187 114.760 114.554 0.032 0.000 2.788 12 T HA -0.110 4.229 4.350 -0.018 0.000 0.268 12 T C 1.989 176.792 174.700 0.172 0.000 1.044 12 T CA 1.476 63.642 62.100 0.109 0.000 1.139 12 T CB -0.356 68.535 68.868 0.039 0.000 0.867 12 T HN 0.559 nan 8.240 nan 0.000 0.454 13 A N 0.960 123.853 122.820 0.121 0.000 1.897 13 A HA 0.086 4.395 4.320 -0.018 0.000 0.215 13 A C 2.195 179.864 177.584 0.141 0.000 1.181 13 A CA 1.002 53.107 52.037 0.113 0.000 0.620 13 A CB -0.710 18.331 19.000 0.068 0.000 0.821 13 A HN 0.406 nan 8.150 nan 0.000 0.443 14 L N -1.575 119.743 121.223 0.158 0.000 2.156 14 L HA -0.056 4.274 4.340 -0.018 0.000 0.208 14 L C 2.196 179.201 176.870 0.225 0.000 1.095 14 L CA 1.288 56.169 54.840 0.069 0.000 0.770 14 L CB -0.301 41.778 42.059 0.033 0.000 0.914 14 L HN 0.697 nan 8.230 nan 0.000 0.439 15 W N -0.199 121.209 121.300 0.179 0.000 2.476 15 W HA -0.028 4.622 4.660 -0.018 0.000 0.281 15 W C 1.890 178.513 176.519 0.174 0.000 1.230 15 W CA 0.938 58.415 57.345 0.219 0.000 1.287 15 W CB -0.130 29.480 29.460 0.250 0.000 1.108 15 W HN 0.343 nan 8.180 nan 0.000 0.567 16 G N 1.103 110.057 108.800 0.257 0.000 2.470 16 G HA2 -0.300 3.650 3.960 -0.018 0.000 0.220 16 G HA3 -0.300 3.650 3.960 -0.018 0.000 0.220 16 G C 1.251 176.194 174.900 0.072 0.000 1.121 16 G CA 0.948 46.134 45.100 0.144 0.000 0.766 16 G HN 0.401 nan 8.290 nan 0.000 0.553 17 K N -0.069 120.397 120.400 0.111 0.000 2.681 17 K HA 0.474 4.784 4.320 -0.018 0.000 0.211 17 K C -0.708 175.958 176.600 0.109 0.000 1.075 17 K CA -0.397 55.966 56.287 0.126 0.000 1.141 17 K CB 0.807 33.441 32.500 0.223 0.000 0.896 17 K HN 0.020 nan 8.250 nan 0.000 0.470 18 V N 1.873 121.730 119.914 -0.095 0.000 2.483 18 V HA 0.133 4.242 4.120 -0.018 0.000 0.295 18 V C -0.254 175.635 176.094 -0.342 0.000 1.035 18 V CA -1.083 61.047 62.300 -0.284 0.000 0.896 18 V CB 1.463 32.876 31.823 -0.682 0.000 0.986 18 V HN 0.423 nan 8.190 nan 0.000 0.447 19 N N 3.788 122.282 118.700 -0.344 0.000 2.482 19 N HA 0.088 4.818 4.740 -0.018 0.000 0.242 19 N C 0.891 176.231 175.510 -0.283 0.000 1.100 19 N CA -0.088 52.806 53.050 -0.260 0.000 0.946 19 N CB 1.573 39.921 38.487 -0.231 0.000 1.227 19 N HN 0.463 nan 8.380 nan 0.000 0.508 20 V N 2.124 121.895 119.914 -0.238 0.000 2.490 20 V HA -0.192 3.918 4.120 -0.018 0.000 0.250 20 V C 1.246 177.276 176.094 -0.107 0.000 1.061 20 V CA 1.523 63.717 62.300 -0.178 0.000 1.064 20 V CB -0.355 31.421 31.823 -0.079 0.000 0.670 20 V HN 0.470 nan 8.190 nan 0.000 0.461 21 D N -0.094 120.249 120.400 -0.095 0.000 2.194 21 D HA -0.099 4.530 4.640 -0.018 0.000 0.204 21 D C 2.151 178.397 176.300 -0.089 0.000 0.964 21 D CA 1.184 55.143 54.000 -0.068 0.000 0.846 21 D CB -0.079 40.689 40.800 -0.052 0.000 0.962 21 D HN 0.627 nan 8.370 nan 0.000 0.490 22 E N 0.429 120.550 120.200 -0.131 0.000 2.112 22 E HA -0.083 4.257 4.350 -0.018 0.000 0.190 22 E C 1.768 178.268 176.600 -0.168 0.000 0.979 22 E CA 0.490 56.802 56.400 -0.147 0.000 0.814 22 E CB 0.361 29.951 29.700 -0.183 0.000 0.762 22 E HN 0.006 nan 8.360 nan 0.000 0.460 23 V N 0.418 120.206 119.914 -0.211 0.000 2.488 23 V HA -0.067 4.042 4.120 -0.018 0.000 0.246 23 V C 2.372 178.390 176.094 -0.128 0.000 1.046 23 V CA 1.577 63.753 62.300 -0.207 0.000 1.053 23 V CB -0.614 31.043 31.823 -0.277 0.000 0.679 23 V HN 0.429 nan 8.190 nan 0.000 0.458 24 G N 0.632 109.374 108.800 -0.096 0.000 2.433 24 G HA2 -0.157 3.792 3.960 -0.018 0.000 0.216 24 G HA3 -0.157 3.792 3.960 -0.018 0.000 0.216 24 G C 1.654 176.524 174.900 -0.051 0.000 1.186 24 G CA 0.978 46.043 45.100 -0.058 0.000 0.779 24 G HN 0.559 nan 8.290 nan 0.000 0.543 25 G N 0.503 109.274 108.800 -0.048 0.000 2.418 25 G HA2 -0.170 3.779 3.960 -0.018 0.000 0.217 25 G HA3 -0.170 3.779 3.960 -0.018 0.000 0.217 25 G C 1.620 176.497 174.900 -0.038 0.000 1.158 25 G CA 1.365 46.446 45.100 -0.032 0.000 0.771 25 G HN 0.505 nan 8.290 nan 0.000 0.545 26 E N 0.787 120.954 120.200 -0.055 0.000 2.077 26 E HA 0.033 4.372 4.350 -0.018 0.000 0.193 26 E C 2.667 179.241 176.600 -0.044 0.000 0.989 26 E CA 1.490 57.861 56.400 -0.048 0.000 0.800 26 E CB -0.445 29.218 29.700 -0.062 0.000 0.746 26 E HN 0.300 nan 8.360 nan 0.000 0.452 27 A N 0.225 123.012 122.820 -0.054 0.000 1.872 27 A HA -0.072 4.237 4.320 -0.018 0.000 0.214 27 A C 2.204 179.770 177.584 -0.030 0.000 1.187 27 A CA 1.306 53.315 52.037 -0.046 0.000 0.614 27 A CB -0.791 18.169 19.000 -0.068 0.000 0.826 27 A HN 0.370 nan 8.150 nan 0.000 0.442 28 L N 0.046 121.250 121.223 -0.033 0.000 2.093 28 L HA 0.005 4.334 4.340 -0.018 0.000 0.208 28 L C 2.391 179.226 176.870 -0.058 0.000 1.085 28 L CA 2.000 56.818 54.840 -0.036 0.000 0.755 28 L CB -0.749 41.290 42.059 -0.033 0.000 0.904 28 L HN 0.330 nan 8.230 nan 0.000 0.435 29 G N -0.710 108.062 108.800 -0.046 0.000 2.459 29 G HA2 -0.278 3.671 3.960 -0.018 0.000 0.217 29 G HA3 -0.278 3.671 3.960 -0.018 0.000 0.217 29 G C 1.715 176.585 174.900 -0.049 0.000 1.183 29 G CA 0.804 45.876 45.100 -0.046 0.000 0.776 29 G HN 0.370 nan 8.290 nan 0.000 0.552 30 R N -0.510 119.964 120.500 -0.043 0.000 2.152 30 R HA 0.034 4.364 4.340 -0.018 0.000 0.232 30 R C 2.458 178.729 176.300 -0.048 0.000 1.117 30 R CA 0.836 56.904 56.100 -0.053 0.000 0.981 30 R CB -0.377 29.894 30.300 -0.048 0.000 0.870 30 R HN 0.376 nan 8.270 nan 0.000 0.451 31 L N 0.510 121.731 121.223 -0.004 0.000 2.056 31 L HA -0.131 4.198 4.340 -0.018 0.000 0.207 31 L C 1.733 178.599 176.870 -0.005 0.000 1.078 31 L CA 1.559 56.438 54.840 0.064 0.000 0.749 31 L CB -0.272 41.826 42.059 0.065 0.000 0.901 31 L HN 0.040 nan 8.230 nan 0.000 0.433 32 L N -1.191 120.005 121.223 -0.045 0.000 2.079 32 L HA -0.178 4.151 4.340 -0.018 0.000 0.210 32 L C 2.420 179.239 176.870 -0.085 0.000 1.081 32 L CA 1.470 56.274 54.840 -0.060 0.000 0.752 32 L CB -1.022 40.989 42.059 -0.081 0.000 0.896 32 L HN 0.120 nan 8.230 nan 0.000 0.433 33 V N -1.739 118.116 119.914 -0.099 0.000 2.302 33 V HA -0.173 3.936 4.120 -0.018 0.000 0.243 33 V C 2.346 178.322 176.094 -0.196 0.000 1.036 33 V CA 1.257 63.488 62.300 -0.116 0.000 1.020 33 V CB -0.345 31.420 31.823 -0.097 0.000 0.657 33 V HN 0.207 nan 8.190 nan 0.000 0.453 34 V N -1.302 118.433 119.914 -0.298 0.000 2.358 34 V HA -0.164 3.945 4.120 -0.018 0.000 0.246 34 V C 0.979 176.564 176.094 -0.849 0.000 1.047 34 V CA 1.533 63.493 62.300 -0.566 0.000 1.035 34 V CB -0.685 30.694 31.823 -0.740 0.000 0.658 34 V HN 0.641 nan 8.190 nan 0.000 0.452 35 Y N 0.369 120.407 120.300 -0.437 0.000 2.562 35 Y HA 0.370 4.909 4.550 -0.018 0.000 0.363 35 Y C -1.463 173.902 175.900 -0.892 0.000 0.991 35 Y CA -2.766 54.695 58.100 -1.065 0.000 1.121 35 Y CB 0.162 37.857 38.460 -1.275 0.000 1.159 35 Y HN 0.140 nan 8.280 nan 0.000 0.651 36 P HA -0.238 nan 4.420 nan 0.000 0.219 36 P C 1.024 178.341 177.300 0.028 0.000 1.144 36 P CA 1.849 64.898 63.100 -0.085 0.000 0.806 36 P CB -0.049 31.664 31.700 0.022 0.000 0.771 37 W N 1.074 122.441 121.300 0.111 0.000 2.525 37 W HA -0.053 4.602 4.660 -0.008 0.000 0.259 37 W C 1.703 178.283 176.519 0.102 0.000 1.253 37 W CA 1.429 58.819 57.345 0.074 0.000 1.262 37 W CB -2.378 27.118 29.460 0.060 0.000 1.122 37 W HN -0.036 nan 8.180 nan 0.000 0.607 38 T N -1.688 112.820 114.554 -0.077 0.000 3.072 38 T HA -0.146 4.194 4.350 -0.018 0.000 0.266 38 T C 1.508 176.409 174.700 0.335 0.000 1.127 38 T CA 1.334 63.547 62.100 0.187 0.000 1.107 38 T CB -0.514 68.402 68.868 0.080 0.000 0.910 38 T HN 0.464 nan 8.240 nan 0.000 0.513 39 Q N 0.996 120.911 119.800 0.192 0.000 2.439 39 Q HA -0.068 4.262 4.340 -0.018 0.000 0.211 39 Q C 2.493 178.566 176.000 0.122 0.000 0.978 39 Q CA 0.920 56.852 55.803 0.215 0.000 0.897 39 Q CB -0.292 28.512 28.738 0.109 0.000 0.956 39 Q HN 0.765 nan 8.270 nan 0.000 0.483 40 R N -0.061 120.423 120.500 -0.026 0.000 2.200 40 R HA -0.139 4.191 4.340 -0.018 0.000 0.234 40 R C 0.896 176.946 176.300 -0.416 0.000 1.127 40 R CA 1.386 57.333 56.100 -0.254 0.000 0.989 40 R CB -0.326 29.730 30.300 -0.407 0.000 0.869 40 R HN 0.201 nan 8.270 nan 0.000 0.459 41 F N -0.466 119.349 119.950 -0.225 0.000 2.765 41 F HA 0.261 4.777 4.527 -0.020 0.000 0.302 41 F C 0.354 175.599 175.800 -0.924 0.000 1.111 41 F CA -0.034 57.627 58.000 -0.564 0.000 1.359 41 F CB 0.435 38.967 39.000 -0.778 0.000 1.097 41 F HN -0.102 nan 8.300 nan 0.000 0.577 42 F N -0.344 119.538 119.950 -0.113 0.000 2.835 42 F HA 0.212 4.729 4.527 -0.017 0.000 0.342 42 F C 0.998 176.721 175.800 -0.127 0.000 1.202 42 F CA -0.506 57.278 58.000 -0.360 0.000 1.240 42 F CB -0.241 38.303 39.000 -0.760 0.000 1.005 42 F HN -0.036 nan 8.300 nan 0.000 0.507 43 E N -0.306 119.930 120.200 0.061 0.000 2.461 43 E HA -0.094 4.245 4.350 -0.018 0.000 0.196 43 E C 1.703 178.392 176.600 0.150 0.000 1.129 43 E CA 0.619 57.077 56.400 0.096 0.000 0.902 43 E CB 0.034 29.759 29.700 0.041 0.000 0.963 43 E HN 0.303 nan 8.360 nan 0.000 0.503 44 S N -0.605 115.246 115.700 0.251 0.000 2.523 44 S HA 0.123 4.583 4.470 -0.018 0.000 0.217 44 S C 1.201 176.063 174.600 0.438 0.000 0.996 44 S CA -0.472 57.906 58.200 0.296 0.000 0.921 44 S CB -0.071 63.308 63.200 0.298 0.000 0.829 44 S HN 0.290 nan 8.310 nan 0.000 0.495 45 F N 1.714 121.725 119.950 0.101 0.000 2.512 45 F HA 0.309 4.827 4.527 -0.016 0.000 0.296 45 F C 1.952 177.779 175.800 0.046 0.000 1.110 45 F CA 0.335 58.380 58.000 0.074 0.000 1.446 45 F CB 0.313 39.361 39.000 0.079 0.000 1.092 45 F HN 0.529 nan 8.300 nan 0.000 0.554 46 G N 0.334 109.267 108.800 0.223 0.000 2.594 46 G HA2 -0.254 3.696 3.960 -0.018 0.000 0.217 46 G HA3 -0.254 3.696 3.960 -0.018 0.000 0.217 46 G C -1.202 173.763 174.900 0.107 0.000 1.163 46 G CA -0.356 44.818 45.100 0.122 0.000 1.074 46 G HN 0.112 nan 8.290 nan 0.000 0.589 47 D N 1.315 121.762 120.400 0.077 0.000 2.371 47 D HA 0.530 5.159 4.640 -0.018 0.000 0.256 47 D C 0.973 177.311 176.300 0.064 0.000 1.193 47 D CA 0.231 54.266 54.000 0.059 0.000 0.881 47 D CB 0.344 41.167 40.800 0.039 0.000 1.143 47 D HN 0.508 nan 8.370 nan 0.000 0.473 48 L N 2.832 124.089 121.223 0.057 0.000 3.573 48 L HA 0.063 4.392 4.340 -0.018 0.000 0.335 48 L C 1.558 178.447 176.870 0.032 0.000 1.321 48 L CA -0.132 54.736 54.840 0.047 0.000 1.009 48 L CB 0.294 42.389 42.059 0.061 0.000 1.417 48 L HN 0.343 nan 8.230 nan 0.000 0.619 49 S N -1.475 114.242 115.700 0.029 0.000 2.481 49 S HA 0.017 4.476 4.470 -0.018 0.000 0.231 49 S C 0.957 175.565 174.600 0.013 0.000 0.996 49 S CA 0.671 58.885 58.200 0.022 0.000 0.942 49 S CB -0.371 62.842 63.200 0.021 0.000 0.768 49 S HN 0.487 nan 8.310 nan 0.000 0.520 50 T N -3.328 111.231 114.554 0.009 0.000 2.883 50 T HA 0.554 4.894 4.350 -0.018 0.000 0.301 50 T C -2.846 171.851 174.700 -0.005 0.000 1.158 50 T CA -1.777 60.324 62.100 0.001 0.000 1.007 50 T CB 1.623 70.491 68.868 0.001 0.000 1.186 50 T HN -0.277 nan 8.240 nan 0.000 0.499 51 P HA -0.106 nan 4.420 nan 0.000 0.216 51 P C 0.591 177.882 177.300 -0.015 0.000 1.154 51 P CA 1.468 64.555 63.100 -0.022 0.000 0.865 51 P CB -0.054 31.630 31.700 -0.027 0.000 0.789 52 D N -1.036 119.358 120.400 -0.010 0.000 2.144 52 D HA -0.086 4.543 4.640 -0.018 0.000 0.200 52 D C 2.041 178.339 176.300 -0.002 0.000 0.978 52 D CA 1.259 55.255 54.000 -0.007 0.000 0.833 52 D CB -0.743 40.053 40.800 -0.005 0.000 0.961 52 D HN 0.052 nan 8.370 nan 0.000 0.470 53 A N 0.467 123.288 122.820 0.002 0.000 1.908 53 A HA -0.157 4.152 4.320 -0.018 0.000 0.218 53 A C 2.312 179.904 177.584 0.014 0.000 1.181 53 A CA 1.250 53.293 52.037 0.010 0.000 0.627 53 A CB -0.795 18.214 19.000 0.015 0.000 0.818 53 A HN 0.142 nan 8.150 nan 0.000 0.445 54 V N -0.053 119.866 119.914 0.008 0.000 2.229 54 V HA -0.256 3.853 4.120 -0.018 0.000 0.243 54 V C 2.603 178.699 176.094 0.002 0.000 1.042 54 V CA 1.918 64.222 62.300 0.007 0.000 1.000 54 V CB -0.768 31.049 31.823 -0.011 0.000 0.637 54 V HN 0.495 nan 8.190 nan 0.000 0.446 55 M N 0.808 120.403 119.600 -0.008 0.000 2.267 55 M HA -0.090 4.379 4.480 -0.018 0.000 0.263 55 M C 2.094 178.389 176.300 -0.008 0.000 1.063 55 M CA 1.963 57.256 55.300 -0.011 0.000 1.090 55 M CB -1.772 30.820 32.600 -0.015 0.000 1.392 55 M HN 0.492 nan 8.290 nan 0.000 0.422 56 G N -0.247 108.551 108.800 -0.004 0.000 2.595 56 G HA2 -0.102 3.848 3.960 -0.018 0.000 0.213 56 G HA3 -0.102 3.848 3.960 -0.018 0.000 0.213 56 G C 0.782 175.680 174.900 -0.002 0.000 1.141 56 G CA -0.264 44.832 45.100 -0.006 0.000 0.806 56 G HN 0.443 nan 8.290 nan 0.000 0.530 57 N N 2.151 120.856 118.700 0.008 0.000 2.347 57 N HA -0.020 4.709 4.740 -0.018 0.000 0.278 57 N C -0.802 174.709 175.510 0.001 0.000 1.367 57 N CA -0.816 52.243 53.050 0.015 0.000 0.898 57 N CB 1.424 39.941 38.487 0.048 0.000 1.203 57 N HN 0.101 nan 8.380 nan 0.000 0.491 58 P HA -0.170 nan 4.420 nan 0.000 0.217 58 P C 0.813 178.063 177.300 -0.082 0.000 1.148 58 P CA 1.357 64.431 63.100 -0.042 0.000 0.828 58 P CB 0.478 32.152 31.700 -0.043 0.000 0.783 59 K N -0.109 120.200 120.400 -0.150 0.000 2.007 59 K HA -0.038 4.272 4.320 -0.018 0.000 0.206 59 K C 2.176 178.648 176.600 -0.214 0.000 1.047 59 K CA 0.921 56.973 56.287 -0.393 0.000 0.937 59 K CB -1.139 30.873 32.500 -0.814 0.000 0.718 59 K HN -0.116 nan 8.250 nan 0.000 0.438 60 V N 1.633 121.587 119.914 0.067 0.000 2.469 60 V HA -0.293 3.816 4.120 -0.018 0.000 0.251 60 V C 2.017 178.180 176.094 0.115 0.000 1.064 60 V CA 1.710 64.148 62.300 0.231 0.000 1.066 60 V CB -0.370 31.536 31.823 0.138 0.000 0.667 60 V HN 0.303 nan 8.190 nan 0.000 0.461 61 K N -0.007 120.418 120.400 0.041 0.000 2.001 61 K HA -0.074 4.235 4.320 -0.018 0.000 0.208 61 K C 2.372 178.987 176.600 0.024 0.000 1.048 61 K CA 1.400 57.697 56.287 0.016 0.000 0.932 61 K CB -0.405 32.090 32.500 -0.008 0.000 0.715 61 K HN 0.458 nan 8.250 nan 0.000 0.437 62 A N 1.023 123.853 122.820 0.017 0.000 1.902 62 A HA -0.234 4.076 4.320 -0.018 0.000 0.217 62 A C 1.980 179.620 177.584 0.093 0.000 1.181 62 A CA 1.929 53.982 52.037 0.026 0.000 0.623 62 A CB -0.806 18.185 19.000 -0.014 0.000 0.818 62 A HN 0.389 nan 8.150 nan 0.000 0.443 63 H N -0.306 118.791 119.070 0.045 0.000 2.357 63 H HA -0.002 4.543 4.556 -0.018 0.000 0.301 63 H C 2.143 177.549 175.328 0.131 0.000 1.082 63 H CA 1.732 57.869 56.048 0.148 0.000 1.342 63 H CB -0.645 29.329 29.762 0.353 0.000 1.389 63 H HN 0.326 nan 8.280 nan 0.000 0.511 64 G N 0.596 109.408 108.800 0.020 0.000 2.450 64 G HA2 -0.318 3.632 3.960 -0.018 0.000 0.220 64 G HA3 -0.318 3.632 3.960 -0.018 0.000 0.220 64 G C 1.686 176.559 174.900 -0.044 0.000 1.130 64 G CA 0.795 45.861 45.100 -0.056 0.000 0.760 64 G HN 0.480 nan 8.290 nan 0.000 0.557 65 K N 0.681 121.073 120.400 -0.013 0.000 2.147 65 K HA -0.064 4.245 4.320 -0.018 0.000 0.205 65 K C 2.314 178.926 176.600 0.020 0.000 1.049 65 K CA 1.161 57.451 56.287 0.004 0.000 0.936 65 K CB -0.175 32.331 32.500 0.009 0.000 0.722 65 K HN 0.247 nan 8.250 nan 0.000 0.446 66 K N 0.272 120.670 120.400 -0.005 0.000 2.031 66 K HA -0.069 4.240 4.320 -0.018 0.000 0.205 66 K C 2.103 178.719 176.600 0.028 0.000 1.049 66 K CA 1.299 57.596 56.287 0.016 0.000 0.939 66 K CB -0.072 32.437 32.500 0.016 0.000 0.717 66 K HN -0.052 nan 8.250 nan 0.000 0.438 67 V N 2.102 121.982 119.914 -0.057 0.000 2.255 67 V HA -0.267 3.842 4.120 -0.018 0.000 0.247 67 V C 2.284 178.480 176.094 0.170 0.000 1.051 67 V CA 1.565 63.887 62.300 0.036 0.000 1.018 67 V CB -0.401 31.406 31.823 -0.025 0.000 0.641 67 V HN 0.349 nan 8.190 nan 0.000 0.445 68 L N 0.325 121.631 121.223 0.139 0.000 2.141 68 L HA -0.054 4.276 4.340 -0.018 0.000 0.209 68 L C 2.525 179.608 176.870 0.356 0.000 1.094 68 L CA 2.073 57.059 54.840 0.245 0.000 0.763 68 L CB -1.547 40.591 42.059 0.132 0.000 0.908 68 L HN 0.497 nan 8.230 nan 0.000 0.437 69 G N -0.694 108.245 108.800 0.231 0.000 2.402 69 G HA2 -0.217 3.733 3.960 -0.018 0.000 0.216 69 G HA3 -0.217 3.733 3.960 -0.018 0.000 0.216 69 G C 1.734 176.773 174.900 0.231 0.000 1.162 69 G CA 0.778 46.009 45.100 0.218 0.000 0.777 69 G HN 0.478 nan 8.290 nan 0.000 0.539 70 A N 0.276 123.232 122.820 0.227 0.000 1.933 70 A HA 0.081 4.391 4.320 -0.018 0.000 0.218 70 A C 2.159 179.928 177.584 0.308 0.000 1.175 70 A CA 1.416 53.581 52.037 0.214 0.000 0.628 70 A CB -0.541 18.615 19.000 0.261 0.000 0.814 70 A HN 0.361 nan 8.150 nan 0.000 0.444 71 F N 1.261 121.366 119.950 0.258 0.000 2.134 71 F HA -0.178 4.338 4.527 -0.019 0.000 0.299 71 F C 2.620 178.508 175.800 0.147 0.000 1.097 71 F CA 1.936 60.087 58.000 0.253 0.000 1.264 71 F CB -0.140 38.968 39.000 0.181 0.000 1.001 71 F HN 0.210 nan 8.300 nan 0.000 0.479 72 S N 0.110 116.080 115.700 0.450 0.000 2.383 72 S HA -0.221 4.238 4.470 -0.018 0.000 0.229 72 S C 1.443 176.113 174.600 0.117 0.000 1.030 72 S CA 1.528 59.941 58.200 0.356 0.000 1.002 72 S CB -0.511 63.036 63.200 0.578 0.000 0.829 72 S HN 0.441 nan 8.310 nan 0.000 0.467 73 D N 1.181 121.624 120.400 0.071 0.000 2.178 73 D HA -0.030 4.599 4.640 -0.018 0.000 0.201 73 D C 2.094 178.343 176.300 -0.085 0.000 0.980 73 D CA 1.196 55.183 54.000 -0.022 0.000 0.842 73 D CB -0.750 39.963 40.800 -0.146 0.000 0.948 73 D HN 0.463 nan 8.370 nan 0.000 0.472 74 G N 0.367 109.033 108.800 -0.223 0.000 2.394 74 G HA2 -0.155 3.794 3.960 -0.018 0.000 0.215 74 G HA3 -0.155 3.794 3.960 -0.018 0.000 0.215 74 G C 1.593 176.403 174.900 -0.150 0.000 1.165 74 G CA 0.032 45.011 45.100 -0.201 0.000 0.784 74 G HN 0.260 nan 8.290 nan 0.000 0.535 75 L N 0.668 121.741 121.223 -0.249 0.000 2.353 75 L HA -0.007 4.322 4.340 -0.018 0.000 0.220 75 L C 2.933 179.697 176.870 -0.177 0.000 1.133 75 L CA 0.696 55.365 54.840 -0.285 0.000 0.798 75 L CB -0.133 41.630 42.059 -0.494 0.000 0.922 75 L HN 0.337 nan 8.230 nan 0.000 0.445 76 A N -1.752 120.996 122.820 -0.121 0.000 2.275 76 A HA 0.022 4.332 4.320 -0.018 0.000 0.212 76 A C 0.282 177.536 177.584 -0.550 0.000 1.201 76 A CA 0.189 52.075 52.037 -0.252 0.000 0.843 76 A CB -0.391 18.481 19.000 -0.214 0.000 0.873 76 A HN 0.490 nan 8.150 nan 0.000 0.492 77 H N -1.091 117.897 119.070 -0.137 0.000 2.716 77 H HA 0.280 4.825 4.556 -0.018 0.000 0.230 77 H C 0.497 175.747 175.328 -0.131 0.000 1.401 77 H CA -0.630 55.340 56.048 -0.130 0.000 1.168 77 H CB 0.328 29.996 29.762 -0.157 0.000 1.935 77 H HN 0.115 nan 8.280 nan 0.000 0.538 78 L N 0.424 121.601 121.223 -0.077 0.000 2.263 78 L HA -0.153 4.177 4.340 -0.018 0.000 0.216 78 L C 1.289 178.113 176.870 -0.076 0.000 1.111 78 L CA 1.491 56.274 54.840 -0.095 0.000 0.773 78 L CB -0.353 41.634 42.059 -0.120 0.000 0.906 78 L HN 0.477 nan 8.230 nan 0.000 0.439 79 D N -1.065 119.304 120.400 -0.052 0.000 2.234 79 D HA -0.061 4.568 4.640 -0.018 0.000 0.205 79 D C 0.767 177.044 176.300 -0.038 0.000 0.962 79 D CA 0.729 54.704 54.000 -0.042 0.000 0.855 79 D CB 0.053 40.837 40.800 -0.027 0.000 0.951 79 D HN 0.189 nan 8.370 nan 0.000 0.500 80 N N 0.078 118.765 118.700 -0.022 0.000 2.725 80 N HA 0.143 4.872 4.740 -0.018 0.000 0.248 80 N C 0.291 175.770 175.510 -0.051 0.000 1.402 80 N CA -0.072 52.953 53.050 -0.042 0.000 0.766 80 N CB 0.305 38.770 38.487 -0.036 0.000 1.223 80 N HN -0.107 nan 8.380 nan 0.000 0.515 81 L N 0.856 122.055 121.223 -0.039 0.000 2.179 81 L HA 0.095 4.425 4.340 -0.018 0.000 0.208 81 L C 1.961 178.882 176.870 0.086 0.000 1.096 81 L CA 0.764 55.631 54.840 0.045 0.000 0.779 81 L CB 0.047 42.125 42.059 0.031 0.000 0.922 81 L HN 0.359 nan 8.230 nan 0.000 0.443 82 K N 0.053 120.425 120.400 -0.047 0.000 2.025 82 K HA -0.100 4.209 4.320 -0.018 0.000 0.207 82 K C 2.070 178.632 176.600 -0.063 0.000 1.049 82 K CA 1.367 57.593 56.287 -0.102 0.000 0.933 82 K CB -0.382 31.924 32.500 -0.323 0.000 0.714 82 K HN 0.333 nan 8.250 nan 0.000 0.438 83 G N -0.033 108.712 108.800 -0.092 0.000 2.408 83 G HA2 -0.200 3.749 3.960 -0.018 0.000 0.217 83 G HA3 -0.200 3.749 3.960 -0.018 0.000 0.217 83 G C 1.411 176.228 174.900 -0.139 0.000 1.150 83 G CA 1.150 46.194 45.100 -0.094 0.000 0.776 83 G HN 0.224 nan 8.290 nan 0.000 0.542 84 T N 0.944 115.368 114.554 -0.216 0.000 2.708 84 T HA -0.085 4.255 4.350 -0.018 0.000 0.266 84 T C 1.664 176.100 174.700 -0.441 0.000 1.037 84 T CA 0.978 62.816 62.100 -0.435 0.000 1.146 84 T CB -0.309 68.170 68.868 -0.648 0.000 0.865 84 T HN 0.288 nan 8.240 nan 0.000 0.435 85 F N 0.665 120.532 119.950 -0.137 0.000 2.693 85 F HA 0.497 5.014 4.527 -0.017 0.000 0.303 85 F C 2.089 177.849 175.800 -0.066 0.000 1.097 85 F CA -0.456 57.476 58.000 -0.114 0.000 1.330 85 F CB -0.332 38.571 39.000 -0.161 0.000 1.067 85 F HN 0.090 nan 8.300 nan 0.000 0.565 86 A N 0.111 122.981 122.820 0.085 0.000 1.908 86 A HA -0.195 4.114 4.320 -0.018 0.000 0.218 86 A C 2.311 179.944 177.584 0.082 0.000 1.181 86 A CA 2.486 54.574 52.037 0.085 0.000 0.627 86 A CB -1.105 17.923 19.000 0.046 0.000 0.818 86 A HN 0.303 nan 8.150 nan 0.000 0.445 87 T N 0.226 114.810 114.554 0.051 0.000 2.746 87 T HA -0.075 4.264 4.350 -0.018 0.000 0.267 87 T C 1.796 176.555 174.700 0.099 0.000 1.039 87 T CA 1.426 63.558 62.100 0.053 0.000 1.142 87 T CB -0.343 68.538 68.868 0.023 0.000 0.866 87 T HN 0.353 nan 8.240 nan 0.000 0.444 88 L N 0.735 122.040 121.223 0.137 0.000 2.141 88 L HA -0.087 4.242 4.340 -0.018 0.000 0.209 88 L C 2.837 179.863 176.870 0.260 0.000 1.094 88 L CA 0.869 55.846 54.840 0.228 0.000 0.763 88 L CB -0.440 41.767 42.059 0.247 0.000 0.908 88 L HN 0.282 nan 8.230 nan 0.000 0.437 89 S N -0.144 115.647 115.700 0.152 0.000 2.356 89 S HA -0.217 4.242 4.470 -0.018 0.000 0.223 89 S C 1.805 176.487 174.600 0.137 0.000 1.032 89 S CA 1.569 59.867 58.200 0.163 0.000 1.005 89 S CB -0.071 63.235 63.200 0.176 0.000 0.867 89 S HN 0.461 nan 8.310 nan 0.000 0.449 90 E N 0.331 120.589 120.200 0.096 0.000 2.077 90 E HA -0.140 4.199 4.350 -0.018 0.000 0.193 90 E C 2.094 178.700 176.600 0.009 0.000 0.989 90 E CA 1.271 57.693 56.400 0.036 0.000 0.800 90 E CB -0.288 29.436 29.700 0.040 0.000 0.746 90 E HN 0.421 nan 8.360 nan 0.000 0.452 91 L N 0.643 121.907 121.223 0.068 0.000 2.017 91 L HA -0.182 4.148 4.340 -0.018 0.000 0.208 91 L C 1.973 178.840 176.870 -0.005 0.000 1.073 91 L CA 2.019 56.876 54.840 0.029 0.000 0.745 91 L CB -0.429 41.666 42.059 0.059 0.000 0.894 91 L HN 0.072 nan 8.230 nan 0.000 0.432 92 H N -1.934 117.137 119.070 0.000 0.000 2.421 92 H HA -0.177 4.367 4.556 -0.019 0.000 0.298 92 H C 2.364 177.628 175.328 -0.107 0.000 1.087 92 H CA 1.800 57.879 56.048 0.051 0.000 1.330 92 H CB -0.586 29.369 29.762 0.321 0.000 1.388 92 H HN 0.571 nan 8.280 nan 0.000 0.526 93 C N 0.329 119.483 119.300 -0.244 0.000 2.675 93 C HA -0.098 4.351 4.460 -0.018 0.000 0.285 93 C C 2.344 177.133 174.990 -0.335 0.000 1.282 93 C CA 1.071 59.703 59.018 -0.644 0.000 1.708 93 C CB -0.498 26.608 27.740 -1.057 0.000 2.134 93 C HN 0.542 nan 8.230 nan 0.000 0.494 94 D N 0.524 120.787 120.400 -0.229 0.000 2.097 94 D HA -0.073 4.556 4.640 -0.018 0.000 0.197 94 D C 2.313 178.395 176.300 -0.363 0.000 0.984 94 D CA 1.240 55.145 54.000 -0.159 0.000 0.826 94 D CB -0.347 40.442 40.800 -0.017 0.000 0.973 94 D HN 0.547 nan 8.370 nan 0.000 0.460 95 K N 0.189 120.396 120.400 -0.323 0.000 2.128 95 K HA 0.148 4.457 4.320 -0.018 0.000 0.202 95 K C 2.268 178.602 176.600 -0.444 0.000 1.050 95 K CA 0.311 56.406 56.287 -0.320 0.000 0.966 95 K CB -0.004 32.408 32.500 -0.148 0.000 0.759 95 K HN 0.219 nan 8.250 nan 0.000 0.454 96 L N 0.083 121.080 121.223 -0.376 0.000 2.513 96 L HA 0.145 4.475 4.340 -0.018 0.000 0.222 96 L C -0.195 176.633 176.870 -0.069 0.000 1.096 96 L CA -0.038 54.673 54.840 -0.215 0.000 0.857 96 L CB -0.577 41.358 42.059 -0.207 0.000 1.026 96 L HN 0.268 nan 8.230 nan 0.000 0.469 97 H N -0.394 118.709 119.070 0.055 0.000 2.692 97 H HA -0.103 4.444 4.556 -0.015 0.000 0.316 97 H C -0.315 175.141 175.328 0.213 0.000 1.176 97 H CA 0.171 56.281 56.048 0.104 0.000 1.142 97 H CB -2.040 27.781 29.762 0.098 0.000 1.475 97 H HN 0.084 nan 8.280 nan 0.000 0.423 98 V N 1.405 121.446 119.914 0.211 0.000 2.383 98 V HA 0.051 4.160 4.120 -0.018 0.000 0.275 98 V C 1.006 177.126 176.094 0.043 0.000 1.036 98 V CA -0.618 61.673 62.300 -0.014 0.000 0.889 98 V CB 1.861 33.558 31.823 -0.211 0.000 0.985 98 V HN 0.300 nan 8.190 nan 0.000 0.459 99 D N 7.094 127.500 120.400 0.010 0.000 2.450 99 D HA 0.078 4.708 4.640 -0.018 0.000 0.247 99 D C -1.621 174.359 176.300 -0.533 0.000 1.162 99 D CA -1.589 52.346 54.000 -0.109 0.000 0.879 99 D CB 1.812 42.611 40.800 -0.001 0.000 1.163 99 D HN 0.224 nan 8.370 nan 0.000 0.472 100 P HA -0.113 nan 4.420 nan 0.000 0.222 100 P C 0.877 177.738 177.300 -0.732 0.000 1.147 100 P CA 0.772 63.198 63.100 -1.123 0.000 0.790 100 P CB 0.271 31.538 31.700 -0.721 0.000 0.780 101 E N -0.061 119.894 120.200 -0.409 0.000 2.265 101 E HA -0.176 4.163 4.350 -0.018 0.000 0.196 101 E C 1.698 178.172 176.600 -0.210 0.000 0.996 101 E CA 1.137 57.407 56.400 -0.217 0.000 0.832 101 E CB -0.945 28.686 29.700 -0.115 0.000 0.756 101 E HN 0.132 nan 8.360 nan 0.000 0.491 102 N N -0.414 118.091 118.700 -0.325 0.000 2.381 102 N HA -0.118 4.612 4.740 -0.018 0.000 0.182 102 N C 1.046 176.488 175.510 -0.113 0.000 1.025 102 N CA 0.766 53.685 53.050 -0.218 0.000 0.888 102 N CB -0.155 38.179 38.487 -0.256 0.000 0.965 102 N HN 0.233 nan 8.380 nan 0.000 0.438 103 F N 1.623 121.519 119.950 -0.089 0.000 2.186 103 F HA 0.020 4.539 4.527 -0.013 0.000 0.299 103 F C 2.367 178.126 175.800 -0.069 0.000 1.090 103 F CA 0.608 58.554 58.000 -0.090 0.000 1.307 103 F CB -0.621 38.295 39.000 -0.140 0.000 1.019 103 F HN -0.041 nan 8.300 nan 0.000 0.489 104 R N 0.067 120.623 120.500 0.094 0.000 2.073 104 R HA -0.065 4.264 4.340 -0.018 0.000 0.229 104 R C 2.259 178.554 176.300 -0.008 0.000 1.120 104 R CA 0.982 57.104 56.100 0.036 0.000 0.967 104 R CB -0.694 29.607 30.300 0.001 0.000 0.862 104 R HN 0.287 nan 8.270 nan 0.000 0.436 105 L N 0.562 121.735 121.223 -0.083 0.000 2.042 105 L HA -0.212 4.117 4.340 -0.018 0.000 0.210 105 L C 2.404 179.232 176.870 -0.070 0.000 1.076 105 L CA 0.886 55.605 54.840 -0.202 0.000 0.749 105 L CB -0.434 41.370 42.059 -0.425 0.000 0.893 105 L HN 0.202 nan 8.230 nan 0.000 0.432 106 L N 0.138 121.361 121.223 -0.000 0.000 2.093 106 L HA -0.026 4.303 4.340 -0.018 0.000 0.208 106 L C 2.327 179.223 176.870 0.044 0.000 1.085 106 L CA 2.012 56.879 54.840 0.045 0.000 0.755 106 L CB -1.096 41.015 42.059 0.087 0.000 0.904 106 L HN 0.111 nan 8.230 nan 0.000 0.435 107 G N -0.624 108.217 108.800 0.069 0.000 2.422 107 G HA2 -0.297 3.652 3.960 -0.018 0.000 0.218 107 G HA3 -0.297 3.652 3.960 -0.018 0.000 0.218 107 G C 1.397 176.346 174.900 0.082 0.000 1.146 107 G CA 0.810 45.965 45.100 0.091 0.000 0.769 107 G HN 0.457 nan 8.290 nan 0.000 0.547 108 N N -0.010 118.733 118.700 0.071 0.000 2.409 108 N HA -0.014 4.715 4.740 -0.018 0.000 0.179 108 N C 2.205 177.762 175.510 0.078 0.000 1.032 108 N CA 0.440 53.541 53.050 0.085 0.000 0.898 108 N CB 0.142 38.679 38.487 0.083 0.000 0.971 108 N HN 0.214 nan 8.380 nan 0.000 0.441 109 V N 0.892 120.848 119.914 0.070 0.000 2.407 109 V HA -0.093 4.017 4.120 -0.018 0.000 0.245 109 V C 2.221 178.316 176.094 0.001 0.000 1.041 109 V CA 0.715 63.050 62.300 0.058 0.000 1.040 109 V CB -0.396 31.474 31.823 0.079 0.000 0.671 109 V HN 0.181 nan 8.190 nan 0.000 0.455 110 L N 0.109 121.320 121.223 -0.020 0.000 2.131 110 L HA -0.093 4.236 4.340 -0.018 0.000 0.210 110 L C 2.258 179.080 176.870 -0.081 0.000 1.092 110 L CA 1.804 56.597 54.840 -0.077 0.000 0.759 110 L CB -0.484 41.484 42.059 -0.151 0.000 0.903 110 L HN 0.123 nan 8.230 nan 0.000 0.435 111 V N -1.577 118.328 119.914 -0.015 0.000 2.379 111 V HA -0.284 3.825 4.120 -0.018 0.000 0.245 111 V C 2.570 178.590 176.094 -0.122 0.000 1.044 111 V CA 1.699 63.995 62.300 -0.006 0.000 1.036 111 V CB -0.524 31.400 31.823 0.169 0.000 0.664 111 V HN 0.604 nan 8.190 nan 0.000 0.453 112 C N -0.668 118.604 119.300 -0.046 0.000 2.440 112 C HA -0.080 4.369 4.460 -0.018 0.000 0.278 112 C C 2.732 177.672 174.990 -0.084 0.000 1.295 112 C CA 0.722 59.708 59.018 -0.053 0.000 1.738 112 C CB -0.715 27.012 27.740 -0.022 0.000 1.987 112 C HN 0.438 nan 8.230 nan 0.000 0.492 113 V N 0.780 120.643 119.914 -0.084 0.000 2.379 113 V HA -0.170 3.939 4.120 -0.018 0.000 0.245 113 V C 2.298 178.335 176.094 -0.095 0.000 1.044 113 V CA 1.645 63.916 62.300 -0.049 0.000 1.036 113 V CB -0.531 31.251 31.823 -0.067 0.000 0.664 113 V HN 0.547 nan 8.190 nan 0.000 0.453 114 L N 0.027 121.104 121.223 -0.243 0.000 2.093 114 L HA -0.127 4.202 4.340 -0.018 0.000 0.208 114 L C 2.694 179.299 176.870 -0.441 0.000 1.085 114 L CA 1.477 56.134 54.840 -0.306 0.000 0.755 114 L CB -0.730 40.969 42.059 -0.599 0.000 0.904 114 L HN 0.363 nan 8.230 nan 0.000 0.435 115 A N -1.099 121.289 122.820 -0.720 0.000 1.898 115 A HA -0.255 4.054 4.320 -0.018 0.000 0.216 115 A C 2.191 179.777 177.584 0.003 0.000 1.181 115 A CA 1.453 53.261 52.037 -0.381 0.000 0.620 115 A CB -0.912 17.997 19.000 -0.152 0.000 0.819 115 A HN 0.486 nan 8.150 nan 0.000 0.442 116 H N -1.926 117.082 119.070 -0.104 0.000 2.319 116 H HA -0.261 4.284 4.556 -0.018 0.000 0.299 116 H C 2.191 177.491 175.328 -0.047 0.000 1.092 116 H CA 2.017 58.032 56.048 -0.054 0.000 1.302 116 H CB -0.051 29.677 29.762 -0.058 0.000 1.373 116 H HN 0.767 nan 8.280 nan 0.000 0.497 117 H N -0.662 118.301 119.070 -0.178 0.000 2.363 117 H HA -0.085 4.460 4.556 -0.018 0.000 0.301 117 H C 1.596 176.685 175.328 -0.399 0.000 1.074 117 H CA 1.950 57.770 56.048 -0.380 0.000 1.354 117 H CB -0.261 29.220 29.762 -0.468 0.000 1.397 117 H HN 0.254 nan 8.280 nan 0.000 0.516 118 F N 0.305 120.164 119.950 -0.152 0.000 2.743 118 F HA 0.205 4.722 4.527 -0.018 0.000 0.297 118 F C 2.017 177.791 175.800 -0.044 0.000 1.131 118 F CA 0.554 58.474 58.000 -0.133 0.000 1.426 118 F CB -0.091 38.941 39.000 0.055 0.000 1.116 118 F HN 0.516 nan 8.300 nan 0.000 0.583 119 G N 1.696 110.575 108.800 0.132 0.000 2.582 119 G HA2 -0.456 3.493 3.960 -0.018 0.000 0.288 119 G HA3 -0.456 3.493 3.960 -0.018 0.000 0.288 119 G C 1.268 176.277 174.900 0.183 0.000 1.247 119 G CA 0.569 45.742 45.100 0.121 0.000 0.972 119 G HN 0.456 nan 8.290 nan 0.000 0.557 120 K N 0.914 121.390 120.400 0.126 0.000 2.362 120 K HA -0.159 4.150 4.320 -0.018 0.000 0.202 120 K C 2.046 178.728 176.600 0.136 0.000 1.045 120 K CA 2.345 58.703 56.287 0.119 0.000 0.936 120 K CB -0.167 32.379 32.500 0.075 0.000 0.747 120 K HN 0.681 nan 8.250 nan 0.000 0.467 121 E N 0.287 120.592 120.200 0.175 0.000 2.204 121 E HA -0.150 4.189 4.350 -0.018 0.000 0.194 121 E C -0.162 176.541 176.600 0.170 0.000 0.989 121 E CA 0.292 56.792 56.400 0.166 0.000 0.824 121 E CB -0.022 29.812 29.700 0.224 0.000 0.756 121 E HN 0.373 nan 8.360 nan 0.000 0.477 122 F N 2.986 122.982 119.950 0.077 0.000 2.652 122 F HA 0.089 4.605 4.527 -0.018 0.000 0.352 122 F C 0.107 175.942 175.800 0.058 0.000 1.259 122 F CA -0.242 57.790 58.000 0.052 0.000 1.249 122 F CB -0.482 38.575 39.000 0.095 0.000 1.628 122 F HN -0.149 nan 8.300 nan 0.000 0.654 123 T N 1.954 116.452 114.554 -0.092 0.000 2.766 123 T HA 0.177 4.516 4.350 -0.018 0.000 0.295 123 T C -1.574 173.028 174.700 -0.162 0.000 1.024 123 T CA -1.397 60.657 62.100 -0.076 0.000 1.018 123 T CB 0.960 69.798 68.868 -0.050 0.000 1.002 123 T HN 0.165 nan 8.240 nan 0.000 0.532 124 P HA -0.015 nan 4.420 nan 0.000 0.216 124 P C -1.498 175.739 177.300 -0.105 0.000 1.153 124 P CA 1.190 64.246 63.100 -0.074 0.000 0.858 124 P CB -0.995 30.691 31.700 -0.023 0.000 0.789 125 P HA -0.065 nan 4.420 nan 0.000 0.219 125 P C 1.493 178.716 177.300 -0.128 0.000 1.150 125 P CA 0.910 63.959 63.100 -0.085 0.000 0.814 125 P CB -0.311 31.354 31.700 -0.059 0.000 0.787 126 V N 0.161 119.955 119.914 -0.199 0.000 2.358 126 V HA -0.272 3.837 4.120 -0.018 0.000 0.246 126 V C 2.699 178.573 176.094 -0.367 0.000 1.047 126 V CA 1.946 64.099 62.300 -0.246 0.000 1.035 126 V CB -1.236 30.424 31.823 -0.272 0.000 0.658 126 V HN 0.197 nan 8.190 nan 0.000 0.452 127 Q N 0.434 119.858 119.800 -0.627 0.000 2.061 127 Q HA -0.240 4.090 4.340 -0.018 0.000 0.204 127 Q C 2.247 178.225 176.000 -0.038 0.000 0.984 127 Q CA 2.277 57.837 55.803 -0.406 0.000 0.846 127 Q CB -0.378 28.248 28.738 -0.187 0.000 0.902 127 Q HN 0.585 nan 8.270 nan 0.000 0.421 128 A N 0.874 123.658 122.820 -0.059 0.000 1.948 128 A HA -0.192 4.117 4.320 -0.018 0.000 0.220 128 A C 2.312 179.891 177.584 -0.009 0.000 1.177 128 A CA 1.968 53.997 52.037 -0.013 0.000 0.636 128 A CB -1.114 17.869 19.000 -0.028 0.000 0.815 128 A HN 0.625 nan 8.150 nan 0.000 0.449 129 A N -1.767 121.028 122.820 -0.041 0.000 1.873 129 A HA -0.069 4.240 4.320 -0.018 0.000 0.215 129 A C 2.072 179.592 177.584 -0.107 0.000 1.186 129 A CA 1.534 53.515 52.037 -0.093 0.000 0.616 129 A CB -0.751 18.159 19.000 -0.151 0.000 0.823 129 A HN 0.567 nan 8.150 nan 0.000 0.442 130 Y N 0.137 120.451 120.300 0.024 0.000 2.509 130 Y HA -0.104 4.435 4.550 -0.018 0.000 0.293 130 Y C 2.671 178.640 175.900 0.114 0.000 1.133 130 Y CA 1.301 59.469 58.100 0.113 0.000 1.283 130 Y CB 0.095 38.710 38.460 0.258 0.000 1.001 130 Y HN 0.324 nan 8.280 nan 0.000 0.555 131 Q N 0.253 120.174 119.800 0.202 0.000 2.172 131 Q HA -0.144 4.185 4.340 -0.018 0.000 0.200 131 Q C 1.929 177.979 176.000 0.083 0.000 0.964 131 Q CA 1.167 57.058 55.803 0.146 0.000 0.855 131 Q CB -0.117 28.684 28.738 0.105 0.000 0.918 131 Q HN 0.485 nan 8.270 nan 0.000 0.444 132 K N -0.092 120.329 120.400 0.035 0.000 2.025 132 K HA -0.063 4.246 4.320 -0.018 0.000 0.207 132 K C 2.226 178.808 176.600 -0.030 0.000 1.049 132 K CA 1.023 57.303 56.287 -0.013 0.000 0.933 132 K CB -0.039 32.433 32.500 -0.046 0.000 0.714 132 K HN -0.045 nan 8.250 nan 0.000 0.438 133 V N 1.561 121.453 119.914 -0.036 0.000 2.233 133 V HA -0.259 3.850 4.120 -0.018 0.000 0.247 133 V C 2.418 178.517 176.094 0.009 0.000 1.050 133 V CA 2.116 64.380 62.300 -0.061 0.000 1.010 133 V CB -0.608 31.153 31.823 -0.103 0.000 0.637 133 V HN 0.264 nan 8.190 nan 0.000 0.444 134 V N -0.600 119.410 119.914 0.161 0.000 2.407 134 V HA -0.179 3.931 4.120 -0.018 0.000 0.248 134 V C 2.448 178.579 176.094 0.062 0.000 1.055 134 V CA 2.001 64.418 62.300 0.195 0.000 1.049 134 V CB -1.485 30.484 31.823 0.244 0.000 0.662 134 V HN 0.406 nan 8.190 nan 0.000 0.455 135 A N 1.387 124.228 122.820 0.035 0.000 1.898 135 A HA 0.076 4.385 4.320 -0.018 0.000 0.216 135 A C 2.415 179.971 177.584 -0.047 0.000 1.181 135 A CA 1.915 53.953 52.037 0.002 0.000 0.620 135 A CB -1.504 17.499 19.000 0.005 0.000 0.819 135 A HN 0.713 nan 8.150 nan 0.000 0.442 136 G N -0.722 108.032 108.800 -0.076 0.000 2.422 136 G HA2 -0.074 3.876 3.960 -0.018 0.000 0.218 136 G HA3 -0.074 3.876 3.960 -0.018 0.000 0.218 136 G C 1.487 176.280 174.900 -0.179 0.000 1.146 136 G CA 1.180 46.210 45.100 -0.117 0.000 0.769 136 G HN 0.305 nan 8.290 nan 0.000 0.547 137 V N 1.375 121.137 119.914 -0.254 0.000 2.358 137 V HA -0.085 4.025 4.120 -0.018 0.000 0.246 137 V C 3.304 179.105 176.094 -0.489 0.000 1.047 137 V CA 1.957 63.952 62.300 -0.509 0.000 1.035 137 V CB -0.683 30.794 31.823 -0.578 0.000 0.658 137 V HN 0.460 nan 8.190 nan 0.000 0.452 138 A N 0.415 123.084 122.820 -0.252 0.000 1.902 138 A HA -0.220 4.089 4.320 -0.018 0.000 0.217 138 A C 2.014 179.543 177.584 -0.092 0.000 1.181 138 A CA 2.081 54.035 52.037 -0.139 0.000 0.623 138 A CB -0.644 18.372 19.000 0.027 0.000 0.818 138 A HN 0.594 nan 8.150 nan 0.000 0.443 139 N N 0.421 119.072 118.700 -0.082 0.000 2.244 139 N HA -0.027 4.703 4.740 -0.018 0.000 0.183 139 N C 1.790 177.290 175.510 -0.016 0.000 1.016 139 N CA 1.426 54.460 53.050 -0.028 0.000 0.866 139 N CB -0.554 37.922 38.487 -0.019 0.000 0.980 139 N HN 0.465 nan 8.380 nan 0.000 0.430 140 A N 0.759 123.514 122.820 -0.110 0.000 1.898 140 A HA -0.004 4.305 4.320 -0.018 0.000 0.216 140 A C 2.227 179.763 177.584 -0.079 0.000 1.181 140 A CA 0.860 52.843 52.037 -0.089 0.000 0.620 140 A CB -0.661 18.262 19.000 -0.127 0.000 0.819 140 A HN 0.226 nan 8.150 nan 0.000 0.442 141 L N -1.128 119.916 121.223 -0.300 0.000 2.395 141 L HA -0.044 4.285 4.340 -0.018 0.000 0.218 141 L C 2.704 179.579 176.870 0.008 0.000 1.130 141 L CA 0.681 55.306 54.840 -0.358 0.000 0.826 141 L CB -0.147 41.253 42.059 -1.098 0.000 0.941 141 L HN 0.447 nan 8.230 nan 0.000 0.451 142 A N -1.986 120.870 122.820 0.059 0.000 2.132 142 A HA -0.142 4.167 4.320 -0.018 0.000 0.213 142 A C 2.067 179.772 177.584 0.201 0.000 1.154 142 A CA 0.244 52.316 52.037 0.058 0.000 0.753 142 A CB -0.615 18.350 19.000 -0.058 0.000 0.826 142 A HN 0.380 nan 8.150 nan 0.000 0.469 143 H N 0.682 119.816 119.070 0.106 0.000 2.426 143 H HA -0.086 4.460 4.556 -0.016 0.000 0.298 143 H C 0.599 176.025 175.328 0.163 0.000 1.107 143 H CA 1.558 57.670 56.048 0.108 0.000 1.298 143 H CB 0.275 30.073 29.762 0.059 0.000 1.377 143 H HN 0.251 nan 8.280 nan 0.000 0.519 144 K N 0.159 120.720 120.400 0.268 0.000 2.410 144 K HA 0.031 4.340 4.320 -0.018 0.000 0.200 144 K C -0.205 176.538 176.600 0.238 0.000 1.023 144 K CA -0.215 56.190 56.287 0.197 0.000 1.149 144 K CB -0.060 32.547 32.500 0.178 0.000 0.859 144 K HN 0.284 nan 8.250 nan 0.000 0.514 145 Y N 1.305 121.661 120.300 0.092 0.000 2.426 145 Y HA -0.056 4.481 4.550 -0.021 0.000 0.344 145 Y C 1.228 177.202 175.900 0.122 0.000 1.256 145 Y CA 0.222 58.378 58.100 0.094 0.000 1.451 145 Y CB 0.541 39.028 38.460 0.044 0.000 1.342 145 Y HN 0.300 nan 8.280 nan 0.000 0.600 146 H N 0.000 119.134 119.070 0.107 0.000 2.539 146 H HA 0.000 4.547 4.556 -0.015 0.000 0.296 146 H CA 0.000 56.084 56.048 0.060 0.000 1.023 146 H CB 0.000 29.773 29.762 0.019 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496