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 2v49_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.207 176.300 -0.154 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.988 1 M CB 0.000 32.551 32.600 -0.082 0.000 1.302 2 K N 1.898 122.133 120.400 -0.275 0.000 2.690 2 K HA 0.407 4.727 4.320 0.000 0.000 0.243 2 K C -1.284 174.736 176.600 -0.967 0.000 0.982 2 K CA -0.252 55.717 56.287 -0.529 0.000 0.955 2 K CB 1.865 34.058 32.500 -0.510 0.000 1.185 2 K HN 0.558 nan 8.250 nan 0.000 0.467 3 T N 3.372 117.582 114.554 -0.573 0.000 3.598 3 T HA 0.093 4.443 4.350 0.000 0.000 0.343 3 T C -0.091 174.442 174.700 -0.278 0.000 1.697 3 T CA -0.533 61.326 62.100 -0.402 0.000 1.247 3 T CB -0.560 68.209 68.868 -0.166 0.000 1.210 3 T HN 0.332 nan 8.240 nan 0.000 0.820 4 Y N 0.212 120.507 120.300 -0.009 0.000 3.403 4 Y HA 0.240 4.790 4.550 0.000 0.000 0.376 4 Y C 0.486 176.382 175.900 -0.006 0.000 0.958 4 Y CA -1.118 56.980 58.100 -0.003 0.000 1.975 4 Y CB -1.723 36.738 38.460 0.001 0.000 2.231 4 Y HN 0.169 nan 8.280 nan 0.000 0.414 5 V N 4.752 124.732 119.914 0.110 0.000 2.432 5 V HA 0.248 4.368 4.120 0.000 0.000 0.275 5 V C -1.127 175.000 176.094 0.055 0.000 1.043 5 V CA -1.503 60.841 62.300 0.073 0.000 0.925 5 V CB 1.154 32.995 31.823 0.031 0.000 0.985 5 V HN 0.383 nan 8.190 nan 0.000 0.466 6 P HA 0.612 nan 4.420 nan 0.000 0.321 6 P C -1.073 176.250 177.300 0.040 0.000 1.304 6 P CA -0.772 62.358 63.100 0.050 0.000 0.759 6 P CB 1.779 33.515 31.700 0.060 0.000 1.385 7 K N -1.629 118.795 120.400 0.040 0.000 2.495 7 K HA 0.212 4.532 4.320 0.000 0.000 0.268 7 K C -0.436 176.191 176.600 0.044 0.000 1.008 7 K CA -0.820 55.489 56.287 0.037 0.000 0.882 7 K CB 1.348 33.865 32.500 0.029 0.000 1.443 7 K HN 0.301 nan 8.250 nan 0.000 0.447 8 Q N 1.733 121.560 119.800 0.045 0.000 3.388 8 Q HA -0.120 4.220 4.340 0.000 0.000 0.342 8 Q C 0.340 176.374 176.000 0.056 0.000 1.230 8 Q CA 0.042 55.877 55.803 0.054 0.000 1.213 8 Q CB -0.934 27.832 28.738 0.048 0.000 1.143 8 Q HN 0.260 nan 8.270 nan 0.000 0.464 9 V N 1.087 121.041 119.914 0.066 0.000 4.308 9 V HA 0.186 4.306 4.120 0.000 0.000 0.265 9 V C 0.352 176.491 176.094 0.076 0.000 0.981 9 V CA -0.151 62.188 62.300 0.065 0.000 0.740 9 V CB 0.653 32.516 31.823 0.067 0.000 1.144 9 V HN 0.545 nan 8.190 nan 0.000 0.363 10 E N -0.277 119.973 120.200 0.084 0.000 2.356 10 E HA 0.510 4.860 4.350 0.000 0.000 0.275 10 E C -2.635 174.046 176.600 0.136 0.000 0.904 10 E CA -1.828 54.630 56.400 0.097 0.000 0.757 10 E CB 1.555 31.294 29.700 0.065 0.000 1.232 10 E HN 0.501 nan 8.360 nan 0.000 0.442 11 P HA 0.107 nan 4.420 nan 0.000 0.271 11 P C -0.520 176.939 177.300 0.265 0.000 1.233 11 P CA -0.018 63.243 63.100 0.269 0.000 0.795 11 P CB 0.620 32.462 31.700 0.237 0.000 0.936 12 R N -0.278 120.416 120.500 0.324 0.000 2.579 12 R HA 0.136 4.476 4.340 0.000 0.000 0.386 12 R C -0.714 175.778 176.300 0.319 0.000 1.065 12 R CA -0.588 55.673 56.100 0.269 0.000 1.143 12 R CB -0.230 30.188 30.300 0.196 0.000 1.357 12 R HN 0.331 nan 8.270 nan 0.000 0.644 13 W N 1.268 122.606 121.300 0.064 0.000 2.571 13 W HA -0.128 4.532 4.660 0.000 0.000 0.351 13 W C 0.831 177.366 176.519 0.027 0.000 1.106 13 W CA 0.275 57.663 57.345 0.072 0.000 1.158 13 W CB -0.401 29.052 29.460 -0.011 0.000 1.161 13 W HN -0.075 nan 8.180 nan 0.000 0.578 14 V N 3.971 124.008 119.914 0.205 0.000 4.523 14 V HA 0.425 4.545 4.120 0.000 0.000 0.270 14 V C 0.260 176.407 176.094 0.089 0.000 1.181 14 V CA -0.855 61.509 62.300 0.107 0.000 0.737 14 V CB 0.518 32.364 31.823 0.040 0.000 1.207 14 V HN 0.395 nan 8.190 nan 0.000 0.389 15 L N 1.766 123.015 121.223 0.042 0.000 3.688 15 L HA 0.478 4.818 4.340 0.000 0.000 0.258 15 L C -1.839 175.044 176.870 0.021 0.000 0.993 15 L CA 0.011 54.865 54.840 0.023 0.000 1.283 15 L CB 1.041 43.078 42.059 -0.037 0.000 1.960 15 L HN 0.733 nan 8.230 nan 0.000 0.652 16 I N 4.236 124.825 120.570 0.031 0.000 2.500 16 I HA 0.414 4.584 4.170 0.000 0.000 0.286 16 I C -0.886 175.254 176.117 0.038 0.000 1.063 16 I CA -0.021 61.292 61.300 0.022 0.000 1.062 16 I CB 1.798 39.796 38.000 -0.003 0.000 1.223 16 I HN 0.654 nan 8.210 nan 0.000 0.435 17 D N 5.313 125.739 120.400 0.044 0.000 2.535 17 D HA 0.286 4.926 4.640 0.000 0.000 0.229 17 D C 1.046 177.368 176.300 0.038 0.000 1.238 17 D CA 0.161 54.194 54.000 0.055 0.000 0.824 17 D CB 0.917 41.764 40.800 0.078 0.000 1.045 17 D HN 0.562 nan 8.370 nan 0.000 0.500 18 A N 1.083 123.918 122.820 0.024 0.000 2.150 18 A HA -0.018 4.302 4.320 0.000 0.000 0.220 18 A C 1.581 179.175 177.584 0.016 0.000 1.356 18 A CA 0.482 52.529 52.037 0.017 0.000 1.145 18 A CB -0.760 18.245 19.000 0.008 0.000 0.826 18 A HN 0.306 nan 8.150 nan 0.000 0.524 19 E N -0.733 119.480 120.200 0.023 0.000 2.339 19 E HA -0.140 4.210 4.350 0.000 0.000 0.201 19 E C 1.416 178.028 176.600 0.019 0.000 1.015 19 E CA 1.346 57.759 56.400 0.022 0.000 0.841 19 E CB -1.176 28.543 29.700 0.031 0.000 0.754 19 E HN 0.365 nan 8.360 nan 0.000 0.508 20 G N 0.107 108.918 108.800 0.019 0.000 2.653 20 G HA2 -0.165 3.795 3.960 0.000 0.000 0.212 20 G HA3 -0.165 3.795 3.960 0.000 0.000 0.212 20 G C 0.236 175.143 174.900 0.012 0.000 1.138 20 G CA 0.075 45.184 45.100 0.016 0.000 0.782 20 G HN 0.204 nan 8.290 nan 0.000 0.535 21 K N 0.256 120.662 120.400 0.011 0.000 2.123 21 K HA 0.352 4.672 4.320 0.000 0.000 0.248 21 K C -0.174 176.431 176.600 0.008 0.000 0.969 21 K CA -0.543 55.748 56.287 0.007 0.000 0.882 21 K CB 1.138 33.640 32.500 0.003 0.000 1.080 21 K HN -0.096 nan 8.250 nan 0.000 0.441 22 T N 3.363 117.921 114.554 0.007 0.000 2.778 22 T HA 0.008 4.358 4.350 0.000 0.000 0.282 22 T C 0.712 175.417 174.700 0.009 0.000 0.983 22 T CA -0.100 62.006 62.100 0.009 0.000 1.193 22 T CB -0.570 68.302 68.868 0.007 0.000 0.938 22 T HN 0.394 nan 8.240 nan 0.000 0.523 23 L N 2.024 123.256 121.223 0.015 0.000 2.461 23 L HA 0.510 4.850 4.340 0.000 0.000 0.259 23 L C 1.532 178.409 176.870 0.011 0.000 1.248 23 L CA -0.073 54.776 54.840 0.015 0.000 0.823 23 L CB -0.671 41.407 42.059 0.030 0.000 1.111 23 L HN 0.737 nan 8.230 nan 0.000 0.516 24 G N -0.081 108.723 108.800 0.007 0.000 5.229 24 G HA2 -0.376 3.584 3.960 0.000 0.000 0.250 24 G HA3 -0.376 3.584 3.960 0.000 0.000 0.250 24 G C 1.283 176.178 174.900 -0.008 0.000 1.380 24 G CA 0.628 45.729 45.100 0.001 0.000 0.933 24 G HN 0.779 nan 8.290 nan 0.000 0.731 25 R N 0.400 120.897 120.500 -0.006 0.000 2.159 25 R HA -0.007 4.333 4.340 0.000 0.000 0.237 25 R C 2.693 178.984 176.300 -0.016 0.000 1.131 25 R CA 1.833 57.926 56.100 -0.011 0.000 0.982 25 R CB -0.297 29.999 30.300 -0.006 0.000 0.868 25 R HN 0.573 nan 8.270 nan 0.000 0.453 26 L N -0.192 121.023 121.223 -0.013 0.000 2.071 26 L HA 0.112 4.452 4.340 0.000 0.000 0.201 26 L C 2.243 179.095 176.870 -0.030 0.000 1.076 26 L CA 1.896 56.725 54.840 -0.019 0.000 0.755 26 L CB -0.885 41.168 42.059 -0.010 0.000 0.915 26 L HN 0.019 nan 8.230 nan 0.000 0.445 27 A N -0.373 122.433 122.820 -0.024 0.000 1.894 27 A HA -0.350 3.970 4.320 0.000 0.000 0.220 27 A C 2.230 179.787 177.584 -0.046 0.000 1.237 27 A CA 3.196 55.213 52.037 -0.033 0.000 0.660 27 A CB -1.703 17.289 19.000 -0.015 0.000 0.835 27 A HN 0.616 nan 8.150 nan 0.000 0.461 28 T N -0.447 114.084 114.554 -0.039 0.000 2.464 28 T HA -0.331 4.019 4.350 0.000 0.000 0.245 28 T C 1.912 176.570 174.700 -0.070 0.000 1.298 28 T CA 2.324 64.396 62.100 -0.047 0.000 1.152 28 T CB -0.411 68.433 68.868 -0.040 0.000 0.854 28 T HN 0.604 nan 8.240 nan 0.000 0.428 29 K N 0.271 120.628 120.400 -0.073 0.000 2.044 29 K HA -0.069 4.251 4.320 0.000 0.000 0.210 29 K C 2.216 178.742 176.600 -0.123 0.000 1.049 29 K CA 1.649 57.875 56.287 -0.100 0.000 0.927 29 K CB -0.483 31.964 32.500 -0.089 0.000 0.713 29 K HN 0.450 nan 8.250 nan 0.000 0.443 30 I N 0.592 121.100 120.570 -0.103 0.000 2.761 30 I HA -0.293 3.877 4.170 0.000 0.000 0.266 30 I C 2.111 178.147 176.117 -0.135 0.000 1.239 30 I CA 0.758 61.988 61.300 -0.117 0.000 1.451 30 I CB -0.493 37.446 38.000 -0.101 0.000 1.096 30 I HN 0.202 nan 8.210 nan 0.000 0.465 31 A N 0.816 123.564 122.820 -0.120 0.000 1.941 31 A HA -0.035 4.286 4.320 0.000 0.000 0.214 31 A C 2.316 179.812 177.584 -0.146 0.000 1.368 31 A CA 1.185 53.153 52.037 -0.116 0.000 0.651 31 A CB -0.983 17.968 19.000 -0.081 0.000 1.064 31 A HN 0.266 nan 8.150 nan 0.000 0.492 32 T N 1.229 115.693 114.554 -0.150 0.000 2.653 32 T HA -0.249 4.101 4.350 0.000 0.000 0.267 32 T C 1.736 176.303 174.700 -0.221 0.000 1.037 32 T CA 2.111 64.102 62.100 -0.183 0.000 1.159 32 T CB -0.557 68.211 68.868 -0.167 0.000 0.859 32 T HN 0.291 nan 8.240 nan 0.000 0.449 33 L N -0.024 121.037 121.223 -0.270 0.000 2.179 33 L HA 0.091 4.431 4.340 0.000 0.000 0.208 33 L C 2.502 179.252 176.870 -0.200 0.000 1.096 33 L CA 0.289 54.920 54.840 -0.347 0.000 0.779 33 L CB -0.408 41.420 42.059 -0.385 0.000 0.922 33 L HN 0.205 nan 8.230 nan 0.000 0.443 34 L N 0.843 121.953 121.223 -0.189 0.000 2.042 34 L HA -0.143 4.197 4.340 0.000 0.000 0.210 34 L C 1.869 178.635 176.870 -0.174 0.000 1.076 34 L CA 1.565 56.286 54.840 -0.198 0.000 0.749 34 L CB -0.590 41.352 42.059 -0.194 0.000 0.893 34 L HN 0.410 nan 8.230 nan 0.000 0.432 35 R N -1.033 119.376 120.500 -0.152 0.000 2.603 35 R HA 0.477 4.817 4.340 0.000 0.000 0.231 35 R C 0.100 176.308 176.300 -0.153 0.000 1.263 35 R CA -0.232 55.784 56.100 -0.140 0.000 1.102 35 R CB 0.132 30.331 30.300 -0.169 0.000 1.527 35 R HN 0.053 nan 8.270 nan 0.000 0.554 36 G N 0.390 109.034 108.800 -0.260 0.000 2.404 36 G HA2 0.346 4.306 3.960 0.000 0.000 0.316 36 G HA3 0.346 4.306 3.960 0.000 0.000 0.316 36 G C -0.291 174.098 174.900 -0.852 0.000 1.074 36 G CA -0.487 44.443 45.100 -0.283 0.000 0.989 36 G HN 0.583 nan 8.290 nan 0.000 0.430 37 K N 0.664 120.805 120.400 -0.431 0.000 2.601 37 K HA 0.078 4.398 4.320 0.000 0.000 0.214 37 K C 1.561 178.052 176.600 -0.182 0.000 1.628 37 K CA 0.179 56.133 56.287 -0.554 0.000 1.036 37 K CB 0.193 32.422 32.500 -0.453 0.000 1.352 37 K HN 0.609 nan 8.250 nan 0.000 0.607 38 H N -0.636 118.299 119.070 -0.224 0.000 2.368 38 H HA 0.221 4.777 4.556 0.000 0.000 0.311 38 H C 0.405 175.690 175.328 -0.072 0.000 1.042 38 H CA 0.108 56.082 56.048 -0.123 0.000 1.377 38 H CB -0.605 29.102 29.762 -0.093 0.000 1.473 38 H HN -0.116 nan 8.280 nan 0.000 0.593 39 R N 4.568 124.550 120.500 -0.863 0.000 2.345 39 R HA 0.092 4.432 4.340 0.000 0.000 0.331 39 R C -2.358 173.811 176.300 -0.218 0.000 1.067 39 R CA -1.592 54.218 56.100 -0.484 0.000 0.962 39 R CB -0.438 29.517 30.300 -0.574 0.000 0.987 39 R HN 0.200 nan 8.270 nan 0.000 0.451 40 P HA 0.047 nan 4.420 nan 0.000 0.254 40 P C -1.076 176.251 177.300 0.044 0.000 1.467 40 P CA 0.254 63.357 63.100 0.006 0.000 1.281 40 P CB 0.288 31.992 31.700 0.007 0.000 1.754 41 D N 0.153 120.610 120.400 0.095 0.000 2.267 41 D HA 0.013 4.653 4.640 0.000 0.000 0.297 41 D C 0.315 176.731 176.300 0.195 0.000 1.087 41 D CA -0.257 53.809 54.000 0.110 0.000 0.864 41 D CB -0.681 40.170 40.800 0.085 0.000 1.557 41 D HN 0.374 nan 8.370 nan 0.000 0.523 42 W N 2.645 123.924 121.300 -0.035 0.000 2.499 42 W HA -0.223 4.437 4.660 0.000 0.000 0.327 42 W C -0.793 175.716 176.519 -0.016 0.000 0.769 42 W CA 0.906 58.235 57.345 -0.027 0.000 0.781 42 W CB 0.243 29.682 29.460 -0.035 0.000 0.973 42 W HN -0.095 nan 8.180 nan 0.000 0.527 43 T N 7.305 121.719 114.554 -0.233 0.000 3.954 43 T HA 0.064 4.414 4.350 0.000 0.000 0.226 43 T C -1.257 173.023 174.700 -0.699 0.000 1.049 43 T CA -0.591 61.248 62.100 -0.434 0.000 1.481 43 T CB 0.658 69.448 68.868 -0.130 0.000 0.853 43 T HN 0.268 nan 8.240 nan 0.000 0.632 44 P HA -0.354 nan 4.420 nan 0.000 0.231 44 P C 1.069 178.139 177.300 -0.384 0.000 1.032 44 P CA 2.146 64.555 63.100 -1.151 0.000 1.048 44 P CB -0.295 30.917 31.700 -0.814 0.000 0.731 45 N N -0.953 117.574 118.700 -0.288 0.000 2.724 45 N HA -0.010 4.730 4.740 0.000 0.000 0.198 45 N C 1.043 176.504 175.510 -0.082 0.000 1.301 45 N CA 0.331 53.300 53.050 -0.136 0.000 0.942 45 N CB -0.754 37.664 38.487 -0.116 0.000 1.033 45 N HN 0.226 nan 8.380 nan 0.000 0.447 46 V N -0.873 118.993 119.914 -0.079 0.000 3.613 46 V HA 0.647 4.767 4.120 0.000 0.000 0.181 46 V C 0.614 176.740 176.094 0.054 0.000 1.225 46 V CA 0.859 63.161 62.300 0.003 0.000 1.450 46 V CB 0.422 32.266 31.823 0.035 0.000 1.447 46 V HN 0.408 nan 8.190 nan 0.000 0.460 47 A N -0.434 122.453 122.820 0.112 0.000 2.386 47 A HA 0.211 4.531 4.320 0.000 0.000 0.221 47 A C -0.074 177.580 177.584 0.117 0.000 2.888 47 A CA 0.266 52.365 52.037 0.104 0.000 1.612 47 A CB -1.612 17.429 19.000 0.068 0.000 0.163 47 A HN 0.984 nan 8.150 nan 0.000 0.584 48 M N -0.036 119.665 119.600 0.169 0.000 2.249 48 M HA 0.782 5.262 4.480 0.000 0.000 0.351 48 M C 0.383 176.759 176.300 0.126 0.000 1.180 48 M CA -0.591 54.801 55.300 0.153 0.000 1.127 48 M CB 0.795 33.492 32.600 0.163 0.000 1.546 48 M HN 1.567 nan 8.290 nan 0.000 0.461 49 G N 0.859 109.715 108.800 0.093 0.000 2.378 49 G HA2 0.353 4.313 3.960 0.000 0.000 0.302 49 G HA3 0.353 4.313 3.960 0.000 0.000 0.302 49 G C -1.985 172.954 174.900 0.065 0.000 1.669 49 G CA -1.135 44.000 45.100 0.058 0.000 0.920 49 G HN 0.727 nan 8.290 nan 0.000 0.697 50 D N 0.465 120.931 120.400 0.110 0.000 2.443 50 D HA 0.183 4.823 4.640 0.000 0.000 0.239 50 D C 0.839 177.119 176.300 -0.034 0.000 1.136 50 D CA -0.124 53.943 54.000 0.111 0.000 0.879 50 D CB 0.610 41.473 40.800 0.104 0.000 1.195 50 D HN 0.172 nan 8.370 nan 0.000 0.443 51 F N 0.636 120.364 119.950 -0.370 0.000 2.802 51 F HA -0.015 4.512 4.527 0.000 0.000 0.300 51 F C 0.716 176.237 175.800 -0.466 0.000 1.168 51 F CA -0.112 57.477 58.000 -0.685 0.000 1.433 51 F CB -0.300 37.614 39.000 -1.809 0.000 1.115 51 F HN 0.047 nan 8.300 nan 0.000 0.582 52 V N 1.391 121.240 119.914 -0.108 0.000 3.383 52 V HA -0.263 3.857 4.120 0.000 0.000 0.276 52 V C 0.045 176.110 176.094 -0.049 0.000 1.512 52 V CA 0.195 62.453 62.300 -0.070 0.000 1.498 52 V CB -1.144 30.605 31.823 -0.123 0.000 0.827 52 V HN -0.063 nan 8.190 nan 0.000 0.372 53 V N 6.942 126.894 119.914 0.063 0.000 2.257 53 V HA 0.276 4.396 4.120 0.000 0.000 0.269 53 V C 0.199 176.365 176.094 0.120 0.000 1.040 53 V CA -0.515 61.870 62.300 0.141 0.000 0.813 53 V CB 1.372 33.399 31.823 0.340 0.000 1.065 53 V HN 0.607 nan 8.190 nan 0.000 0.457 54 V N 5.452 125.395 119.914 0.049 0.000 2.715 54 V HA 0.365 4.485 4.120 0.000 0.000 0.299 54 V C 0.284 176.461 176.094 0.138 0.000 1.054 54 V CA 0.217 62.550 62.300 0.055 0.000 1.077 54 V CB 1.739 33.558 31.823 -0.007 0.000 0.972 54 V HN 0.591 nan 8.190 nan 0.000 0.484 55 V N 3.577 123.588 119.914 0.161 0.000 3.102 55 V HA 0.475 4.595 4.120 0.000 0.000 0.312 55 V C 0.179 176.365 176.094 0.153 0.000 1.135 55 V CA -1.148 61.292 62.300 0.234 0.000 1.022 55 V CB 1.765 33.766 31.823 0.297 0.000 1.056 55 V HN 1.019 nan 8.190 nan 0.000 0.436 56 N N 0.536 119.328 118.700 0.153 0.000 2.556 56 N HA -0.191 4.549 4.740 0.000 0.000 0.288 56 N C 0.351 175.906 175.510 0.076 0.000 1.226 56 N CA 0.332 53.442 53.050 0.100 0.000 0.719 56 N CB -0.116 38.419 38.487 0.080 0.000 0.923 56 N HN 1.010 nan 8.380 nan 0.000 0.544 57 A N 3.380 126.242 122.820 0.071 0.000 3.720 57 A HA 0.226 4.546 4.320 0.000 0.000 0.157 57 A C 0.453 178.062 177.584 0.042 0.000 1.736 57 A CA 1.116 53.182 52.037 0.049 0.000 1.289 57 A CB -0.262 18.763 19.000 0.042 0.000 1.598 57 A HN 0.893 nan 8.150 nan 0.000 0.692 58 D N -2.456 117.966 120.400 0.037 0.000 7.519 58 D HA -0.281 4.359 4.640 0.000 0.000 0.308 58 D C -0.120 176.195 176.300 0.026 0.000 2.550 58 D CA 1.194 55.212 54.000 0.029 0.000 1.610 58 D CB -0.311 40.507 40.800 0.030 0.000 1.103 58 D HN 0.701 nan 8.370 nan 0.000 1.127 59 K N -1.951 118.461 120.400 0.020 0.000 3.599 59 K HA -0.261 4.059 4.320 0.000 0.000 0.317 59 K C 0.802 177.413 176.600 0.019 0.000 0.781 59 K CA 1.611 57.909 56.287 0.018 0.000 1.375 59 K CB -2.155 30.357 32.500 0.019 0.000 1.412 59 K HN 0.718 nan 8.250 nan 0.000 0.455 60 I N 3.918 124.502 120.570 0.022 0.000 3.398 60 I HA -0.231 3.939 4.170 0.000 0.000 0.341 60 I C 0.997 177.127 176.117 0.022 0.000 1.242 60 I CA 0.468 61.781 61.300 0.023 0.000 1.442 60 I CB -0.093 37.923 38.000 0.028 0.000 1.342 60 I HN 0.065 nan 8.210 nan 0.000 0.488 61 R N 4.681 125.192 120.500 0.018 0.000 2.545 61 R HA -0.089 4.251 4.340 0.000 0.000 0.269 61 R C 0.747 177.059 176.300 0.021 0.000 0.970 61 R CA 0.187 56.297 56.100 0.017 0.000 1.096 61 R CB 0.260 30.568 30.300 0.013 0.000 0.889 61 R HN 0.606 nan 8.270 nan 0.000 0.422 62 V N 0.527 120.453 119.914 0.020 0.000 3.309 62 V HA -0.038 4.082 4.120 0.000 0.000 0.268 62 V C 0.807 176.913 176.094 0.021 0.000 1.631 62 V CA 1.103 63.418 62.300 0.025 0.000 1.018 62 V CB 0.245 32.085 31.823 0.027 0.000 0.841 62 V HN 1.108 nan 8.190 nan 0.000 0.418 63 T N -0.627 113.937 114.554 0.016 0.000 0.541 63 T HA -0.234 4.116 4.350 0.000 0.000 0.774 63 T C 1.279 175.987 174.700 0.013 0.000 0.992 63 T CA 1.815 63.923 62.100 0.012 0.000 4.077 63 T CB -1.394 67.481 68.868 0.011 0.000 2.303 63 T HN 1.938 nan 8.240 nan 0.000 0.398 64 G N 1.488 110.295 108.800 0.011 0.000 3.451 64 G HA2 -0.304 3.656 3.960 0.000 0.000 0.371 64 G HA3 -0.304 3.656 3.960 0.000 0.000 0.371 64 G C 0.193 175.100 174.900 0.012 0.000 0.895 64 G CA 1.644 46.751 45.100 0.010 0.000 0.744 64 G HN 0.978 nan 8.290 nan 0.000 1.227 65 K N 0.588 120.996 120.400 0.014 0.000 3.098 65 K HA 0.212 4.532 4.320 0.000 0.000 0.170 65 K C -0.346 176.267 176.600 0.021 0.000 1.106 65 K CA -0.496 55.800 56.287 0.015 0.000 0.864 65 K CB 1.366 33.873 32.500 0.011 0.000 1.047 65 K HN 0.204 nan 8.250 nan 0.000 0.609 66 K N 1.767 122.183 120.400 0.026 0.000 3.216 66 K HA 0.276 4.596 4.320 0.000 0.000 0.277 66 K C -0.055 176.562 176.600 0.028 0.000 1.246 66 K CA -0.005 56.306 56.287 0.039 0.000 1.227 66 K CB -0.393 32.138 32.500 0.052 0.000 1.487 66 K HN 0.358 nan 8.250 nan 0.000 0.341 67 L N -0.341 120.894 121.223 0.019 0.000 2.482 67 L HA 0.251 4.591 4.340 0.000 0.000 0.269 67 L C 0.468 177.343 176.870 0.008 0.000 0.967 67 L CA -0.590 54.253 54.840 0.007 0.000 0.851 67 L CB 1.705 43.765 42.059 0.002 0.000 1.242 67 L HN 0.272 nan 8.230 nan 0.000 0.404 68 E N 0.305 120.508 120.200 0.005 0.000 3.562 68 E HA -0.300 4.050 4.350 0.000 0.000 0.298 68 E C 0.796 177.407 176.600 0.018 0.000 0.830 68 E CA 1.481 57.886 56.400 0.007 0.000 1.013 68 E CB -0.433 29.268 29.700 0.002 0.000 1.510 68 E HN 0.774 nan 8.360 nan 0.000 0.463 69 Q N -0.016 119.799 119.800 0.026 0.000 2.462 69 Q HA 0.070 4.410 4.340 0.000 0.000 0.224 69 Q C 0.852 176.882 176.000 0.049 0.000 0.911 69 Q CA 0.318 56.139 55.803 0.030 0.000 0.925 69 Q CB 0.305 29.057 28.738 0.023 0.000 1.063 69 Q HN -0.034 nan 8.270 nan 0.000 0.572 70 K N 1.681 122.125 120.400 0.072 0.000 2.316 70 K HA 0.184 4.504 4.320 0.000 0.000 0.289 70 K C -0.864 175.852 176.600 0.193 0.000 1.070 70 K CA 0.144 56.509 56.287 0.129 0.000 0.928 70 K CB 0.269 32.870 32.500 0.168 0.000 1.039 70 K HN -0.127 nan 8.250 nan 0.000 0.480 71 I N 5.020 125.708 120.570 0.197 0.000 2.646 71 I HA 0.276 4.446 4.170 0.000 0.000 0.299 71 I C -0.932 175.381 176.117 0.327 0.000 1.036 71 I CA -0.945 60.502 61.300 0.245 0.000 1.074 71 I CB 1.379 39.443 38.000 0.106 0.000 1.258 71 I HN 0.508 nan 8.210 nan 0.000 0.430 72 Y N 3.503 123.790 120.300 -0.022 0.000 2.345 72 Y HA 0.338 4.888 4.550 0.000 0.000 0.331 72 Y C 1.500 177.384 175.900 -0.026 0.000 0.959 72 Y CA -0.770 57.309 58.100 -0.036 0.000 1.204 72 Y CB 1.571 40.002 38.460 -0.048 0.000 1.135 72 Y HN 0.547 nan 8.280 nan 0.000 0.477 73 T N 1.955 116.538 114.554 0.048 0.000 2.732 73 T HA -0.113 4.237 4.350 0.000 0.000 0.261 73 T C 1.568 176.293 174.700 0.043 0.000 1.040 73 T CA 1.055 63.173 62.100 0.029 0.000 1.145 73 T CB -0.022 68.833 68.868 -0.022 0.000 0.866 73 T HN 0.570 nan 8.240 nan 0.000 0.427 74 R N -0.460 120.012 120.500 -0.048 0.000 3.988 74 R HA -0.208 4.132 4.340 0.000 0.000 0.317 74 R C -0.453 175.625 176.300 -0.369 0.000 0.848 74 R CA 1.928 57.912 56.100 -0.194 0.000 1.682 74 R CB -1.541 28.704 30.300 -0.093 0.000 2.014 74 R HN 0.509 nan 8.270 nan 0.000 0.478 75 Y N -1.300 118.984 120.300 -0.026 0.000 2.477 75 Y HA 0.444 4.994 4.550 0.000 0.000 0.347 75 Y C 0.021 175.913 175.900 -0.013 0.000 0.981 75 Y CA -0.632 57.459 58.100 -0.015 0.000 1.033 75 Y CB 2.324 40.778 38.460 -0.011 0.000 1.245 75 Y HN -0.047 nan 8.280 nan 0.000 0.455 76 S N 1.551 117.341 115.700 0.149 0.000 2.395 76 S HA 0.385 4.855 4.470 0.000 0.000 0.207 76 S C 0.917 175.589 174.600 0.120 0.000 1.454 76 S CA 0.001 58.256 58.200 0.091 0.000 1.211 76 S CB -0.173 63.062 63.200 0.058 0.000 1.093 76 S HN 1.016 nan 8.310 nan 0.000 0.472 77 G N 3.164 111.999 108.800 0.059 0.000 2.721 77 G HA2 -0.156 3.804 3.960 0.000 0.000 0.218 77 G HA3 -0.156 3.804 3.960 0.000 0.000 0.218 77 G C 0.654 175.626 174.900 0.121 0.000 1.265 77 G CA 2.248 47.337 45.100 -0.018 0.000 0.796 77 G HN 1.499 nan 8.290 nan 0.000 0.620 78 Y N -3.630 116.689 120.300 0.031 0.000 2.959 78 Y HA 0.025 4.575 4.550 0.000 0.000 0.349 78 Y C -0.234 175.674 175.900 0.014 0.000 0.895 78 Y CA 0.323 58.436 58.100 0.021 0.000 0.865 78 Y CB -1.259 37.213 38.460 0.020 0.000 1.320 78 Y HN 0.338 nan 8.280 nan 0.000 0.513 79 P HA 0.418 nan 4.420 nan 0.000 0.215 79 P C 1.290 178.559 177.300 -0.052 0.000 1.157 79 P CA 2.281 65.343 63.100 -0.064 0.000 0.856 79 P CB 0.118 31.679 31.700 -0.232 0.000 0.786 80 G N -1.434 107.302 108.800 -0.106 0.000 3.755 80 G HA2 0.203 4.163 3.960 0.000 0.000 0.180 80 G HA3 0.203 4.163 3.960 0.000 0.000 0.180 80 G C 0.484 175.347 174.900 -0.061 0.000 1.374 80 G CA 0.295 45.360 45.100 -0.058 0.000 0.860 80 G HN 0.595 nan 8.290 nan 0.000 0.743 81 G N 0.882 109.625 108.800 -0.095 0.000 2.353 81 G HA2 0.537 4.497 3.960 0.000 0.000 0.284 81 G HA3 0.537 4.497 3.960 0.000 0.000 0.284 81 G C 0.679 175.550 174.900 -0.049 0.000 1.172 81 G CA -0.163 44.895 45.100 -0.070 0.000 0.854 81 G HN 0.630 nan 8.290 nan 0.000 0.485 82 L N -0.395 120.820 121.223 -0.013 0.000 2.638 82 L HA 0.457 4.797 4.340 0.000 0.000 0.232 82 L C 0.744 177.643 176.870 0.048 0.000 1.099 82 L CA -1.080 53.775 54.840 0.024 0.000 0.883 82 L CB -1.097 40.975 42.059 0.022 0.000 1.136 82 L HN 0.554 nan 8.230 nan 0.000 0.492 83 K N 1.686 122.096 120.400 0.017 0.000 6.012 83 K HA -0.175 4.145 4.320 0.000 0.000 0.567 83 K C -0.489 176.140 176.600 0.049 0.000 1.451 83 K CA 0.849 57.147 56.287 0.017 0.000 1.465 83 K CB -0.924 31.574 32.500 -0.003 0.000 1.828 83 K HN 0.448 nan 8.250 nan 0.000 0.335 84 K N 2.530 122.950 120.400 0.034 0.000 2.144 84 K HA 0.466 4.786 4.320 0.000 0.000 0.270 84 K C 0.173 176.800 176.600 0.046 0.000 1.005 84 K CA -0.713 55.604 56.287 0.050 0.000 0.932 84 K CB 0.889 33.410 32.500 0.035 0.000 1.021 84 K HN 0.233 nan 8.250 nan 0.000 0.462 85 I N 4.156 124.773 120.570 0.078 0.000 2.512 85 I HA 0.245 4.415 4.170 0.000 0.000 0.287 85 I C -2.442 173.674 176.117 -0.002 0.000 1.069 85 I CA -2.949 58.361 61.300 0.016 0.000 1.056 85 I CB 1.644 39.630 38.000 -0.023 0.000 1.229 85 I HN 0.405 nan 8.210 nan 0.000 0.429 86 P HA 0.125 nan 4.420 nan 0.000 0.279 86 P C 0.902 178.117 177.300 -0.142 0.000 1.239 86 P CA -0.478 62.596 63.100 -0.042 0.000 0.789 86 P CB 1.878 33.560 31.700 -0.029 0.000 0.933 87 L N 3.594 124.753 121.223 -0.107 0.000 1.971 87 L HA -0.211 4.129 4.340 0.000 0.000 0.215 87 L C 2.144 178.936 176.870 -0.130 0.000 1.072 87 L CA 2.295 57.041 54.840 -0.156 0.000 0.758 87 L CB -1.318 40.731 42.059 -0.017 0.000 0.889 87 L HN 0.483 nan 8.230 nan 0.000 0.433 88 E N -0.487 119.670 120.200 -0.071 0.000 2.072 88 E HA -0.328 4.022 4.350 0.000 0.000 0.218 88 E C 2.167 178.716 176.600 -0.085 0.000 1.051 88 E CA 1.829 58.194 56.400 -0.059 0.000 0.880 88 E CB -0.312 29.365 29.700 -0.039 0.000 0.783 88 E HN 0.255 nan 8.360 nan 0.000 0.473 89 K N 0.512 120.855 120.400 -0.095 0.000 2.089 89 K HA -0.199 4.121 4.320 0.000 0.000 0.210 89 K C 2.088 178.591 176.600 -0.161 0.000 1.048 89 K CA 1.301 57.521 56.287 -0.111 0.000 0.926 89 K CB -0.273 32.164 32.500 -0.104 0.000 0.714 89 K HN 0.156 nan 8.250 nan 0.000 0.448 90 M N 0.737 120.210 119.600 -0.212 0.000 2.082 90 M HA -0.207 4.273 4.480 0.000 0.000 0.258 90 M C 2.245 178.431 176.300 -0.190 0.000 1.069 90 M CA 1.438 56.581 55.300 -0.261 0.000 1.102 90 M CB -0.820 31.544 32.600 -0.394 0.000 1.336 90 M HN 0.113 nan 8.290 nan 0.000 0.404 91 L N -0.583 120.563 121.223 -0.129 0.000 1.955 91 L HA -0.198 4.142 4.340 0.000 0.000 0.213 91 L C 2.683 179.515 176.870 -0.064 0.000 1.072 91 L CA 1.516 56.314 54.840 -0.070 0.000 0.755 91 L CB -1.346 40.687 42.059 -0.043 0.000 0.888 91 L HN 0.271 nan 8.230 nan 0.000 0.432 92 A N -1.201 121.579 122.820 -0.067 0.000 1.997 92 A HA -0.237 4.083 4.320 0.000 0.000 0.221 92 A C 1.910 179.451 177.584 -0.071 0.000 1.172 92 A CA 2.251 54.259 52.037 -0.047 0.000 0.645 92 A CB -0.837 18.134 19.000 -0.047 0.000 0.813 92 A HN 0.397 nan 8.150 nan 0.000 0.454 93 T N 1.186 115.618 114.554 -0.202 0.000 3.471 93 T HA 0.400 4.750 4.350 0.000 0.000 0.355 93 T C -0.611 173.555 174.700 -0.891 0.000 1.775 93 T CA -0.208 61.585 62.100 -0.513 0.000 1.305 93 T CB -1.205 67.357 68.868 -0.511 0.000 1.171 93 T HN 0.619 nan 8.240 nan 0.000 0.776 94 H N 1.249 120.322 119.070 0.005 0.000 3.299 94 H HA -0.088 4.468 4.556 0.000 0.000 0.284 94 H C -2.654 172.682 175.328 0.014 0.000 0.780 94 H CA 0.243 56.301 56.048 0.017 0.000 0.870 94 H CB -1.052 28.728 29.762 0.029 0.000 1.479 94 H HN 0.406 nan 8.280 nan 0.000 0.308 95 P HA -0.144 nan 4.420 nan 0.000 0.221 95 P C 1.493 178.827 177.300 0.057 0.000 1.155 95 P CA 1.421 64.539 63.100 0.030 0.000 0.812 95 P CB 0.381 32.095 31.700 0.024 0.000 0.801 96 E N 2.282 122.526 120.200 0.073 0.000 2.136 96 E HA -0.266 4.084 4.350 0.000 0.000 0.208 96 E C 1.890 178.522 176.600 0.054 0.000 1.035 96 E CA 1.419 57.846 56.400 0.045 0.000 0.838 96 E CB -1.362 28.351 29.700 0.023 0.000 0.748 96 E HN 0.245 nan 8.360 nan 0.000 0.459 97 R N 0.714 121.277 120.500 0.104 0.000 2.190 97 R HA -0.215 4.125 4.340 0.000 0.000 0.255 97 R C 2.699 179.121 176.300 0.202 0.000 1.143 97 R CA 2.230 58.433 56.100 0.171 0.000 0.965 97 R CB -1.185 29.310 30.300 0.325 0.000 0.889 97 R HN 0.150 nan 8.270 nan 0.000 0.448 98 V N 1.685 121.705 119.914 0.176 0.000 2.232 98 V HA -0.372 3.748 4.120 0.000 0.000 0.254 98 V C 2.522 178.718 176.094 0.170 0.000 1.058 98 V CA 2.268 64.689 62.300 0.201 0.000 1.048 98 V CB -0.724 31.169 31.823 0.116 0.000 0.668 98 V HN 0.334 nan 8.190 nan 0.000 0.462 99 L N -0.507 120.766 121.223 0.084 0.000 1.978 99 L HA -0.253 4.087 4.340 0.000 0.000 0.218 99 L C 2.669 179.558 176.870 0.031 0.000 1.075 99 L CA 2.516 57.376 54.840 0.034 0.000 0.767 99 L CB -1.257 40.790 42.059 -0.021 0.000 0.890 99 L HN 0.573 nan 8.230 nan 0.000 0.434 100 E N -0.629 119.568 120.200 -0.004 0.000 2.045 100 E HA -0.279 4.071 4.350 0.000 0.000 0.212 100 E C 1.771 178.488 176.600 0.195 0.000 1.039 100 E CA 1.616 58.018 56.400 0.004 0.000 0.860 100 E CB -0.400 29.273 29.700 -0.045 0.000 0.776 100 E HN 0.571 nan 8.360 nan 0.000 0.467 101 H N -0.891 118.327 119.070 0.248 0.000 2.566 101 H HA 0.159 4.715 4.556 0.000 0.000 0.277 101 H C 0.710 176.109 175.328 0.117 0.000 1.046 101 H CA 0.886 57.042 56.048 0.180 0.000 1.172 101 H CB 0.161 30.047 29.762 0.206 0.000 1.319 101 H HN 0.172 nan 8.280 nan 0.000 0.621 102 A N -0.236 122.706 122.820 0.202 0.000 2.571 102 A HA 0.324 4.644 4.320 0.000 0.000 0.274 102 A C 1.440 179.074 177.584 0.083 0.000 1.196 102 A CA -0.087 52.019 52.037 0.115 0.000 0.957 102 A CB 0.580 19.645 19.000 0.108 0.000 1.150 102 A HN 0.173 nan 8.150 nan 0.000 0.539 103 V N -1.131 118.862 119.914 0.131 0.000 3.350 103 V HA 0.060 4.180 4.120 0.000 0.000 0.246 103 V C 2.027 178.246 176.094 0.207 0.000 1.363 103 V CA 1.086 63.450 62.300 0.106 0.000 1.162 103 V CB 0.172 31.999 31.823 0.008 0.000 0.947 103 V HN 0.508 nan 8.190 nan 0.000 0.454 104 K N 1.390 122.004 120.400 0.356 0.000 2.009 104 K HA -0.168 4.152 4.320 0.000 0.000 0.210 104 K C 1.812 178.453 176.600 0.068 0.000 1.049 104 K CA 1.945 58.346 56.287 0.189 0.000 0.929 104 K CB -0.580 31.834 32.500 -0.144 0.000 0.714 104 K HN 0.494 nan 8.250 nan 0.000 0.440 105 G N 0.290 109.119 108.800 0.049 0.000 2.807 105 G HA2 -0.118 3.842 3.960 0.000 0.000 0.207 105 G HA3 -0.118 3.842 3.960 0.000 0.000 0.207 105 G C 1.101 176.008 174.900 0.012 0.000 1.151 105 G CA 0.114 45.218 45.100 0.007 0.000 0.800 105 G HN 0.201 nan 8.290 nan 0.000 0.523 106 M N -0.376 119.245 119.600 0.034 0.000 2.800 106 M HA 0.270 4.751 4.480 0.000 0.000 0.257 106 M C 1.371 177.679 176.300 0.013 0.000 1.309 106 M CA 0.201 55.510 55.300 0.016 0.000 1.202 106 M CB -0.649 31.959 32.600 0.012 0.000 1.273 106 M HN 0.237 nan 8.290 nan 0.000 0.528 107 L N 0.111 121.354 121.223 0.034 0.000 2.425 107 L HA 0.308 4.648 4.340 0.000 0.000 0.225 107 L C -1.590 175.295 176.870 0.025 0.000 1.222 107 L CA -0.961 53.896 54.840 0.029 0.000 0.832 107 L CB -1.751 40.342 42.059 0.058 0.000 1.238 107 L HN -0.029 nan 8.230 nan 0.000 0.533 108 P HA 0.079 nan 4.420 nan 0.000 0.273 108 P C -1.168 176.139 177.300 0.012 0.000 1.324 108 P CA 0.507 63.623 63.100 0.026 0.000 0.728 108 P CB 0.162 31.889 31.700 0.046 0.000 1.614 109 K N -0.821 119.585 120.400 0.009 0.000 2.599 109 K HA 0.548 4.868 4.320 0.000 0.000 0.300 109 K C -0.712 175.884 176.600 -0.007 0.000 1.437 109 K CA -0.394 55.888 56.287 -0.009 0.000 0.989 109 K CB 0.071 32.559 32.500 -0.021 0.000 1.423 109 K HN 0.686 nan 8.250 nan 0.000 0.507 110 G N 1.408 110.207 108.800 -0.002 0.000 2.451 110 G HA2 0.414 4.374 3.960 0.000 0.000 0.292 110 G HA3 0.414 4.374 3.960 0.000 0.000 0.292 110 G C -2.698 172.204 174.900 0.004 0.000 1.427 110 G CA -0.875 44.224 45.100 -0.001 0.000 0.792 110 G HN -0.081 nan 8.290 nan 0.000 0.498 111 P HA -0.211 nan 4.420 nan 0.000 0.222 111 P C 2.230 179.539 177.300 0.016 0.000 1.159 111 P CA 1.807 64.912 63.100 0.008 0.000 0.920 111 P CB 0.159 31.864 31.700 0.007 0.000 0.793 112 L N -0.609 120.628 121.223 0.023 0.000 1.951 112 L HA -0.171 4.169 4.340 0.000 0.000 0.222 112 L C 2.359 179.249 176.870 0.034 0.000 1.078 112 L CA 2.900 57.763 54.840 0.038 0.000 0.778 112 L CB -1.696 40.398 42.059 0.060 0.000 0.893 112 L HN 0.021 nan 8.230 nan 0.000 0.436 113 G N -1.182 107.640 108.800 0.037 0.000 2.491 113 G HA2 -0.379 3.581 3.960 0.000 0.000 0.218 113 G HA3 -0.379 3.581 3.960 0.000 0.000 0.218 113 G C 1.725 176.651 174.900 0.043 0.000 1.180 113 G CA 1.062 46.185 45.100 0.039 0.000 0.774 113 G HN 0.473 nan 8.290 nan 0.000 0.562 114 R N 0.051 120.563 120.500 0.019 0.000 2.162 114 R HA -0.186 4.154 4.340 0.000 0.000 0.245 114 R C 2.823 179.147 176.300 0.040 0.000 1.129 114 R CA 2.178 58.285 56.100 0.013 0.000 0.940 114 R CB -0.291 30.009 30.300 0.000 0.000 0.875 114 R HN 0.341 nan 8.270 nan 0.000 0.437 115 R N 0.017 120.529 120.500 0.020 0.000 2.088 115 R HA -0.146 4.194 4.340 0.000 0.000 0.232 115 R C 2.426 178.704 176.300 -0.037 0.000 1.136 115 R CA 2.010 58.108 56.100 -0.003 0.000 0.926 115 R CB -0.646 29.648 30.300 -0.010 0.000 0.837 115 R HN 0.244 nan 8.270 nan 0.000 0.429 116 L N -0.226 120.972 121.223 -0.041 0.000 1.997 116 L HA -0.320 4.020 4.340 0.000 0.000 0.227 116 L C 2.430 179.240 176.870 -0.100 0.000 1.087 116 L CA 1.919 56.701 54.840 -0.096 0.000 0.797 116 L CB -0.852 41.183 42.059 -0.040 0.000 0.902 116 L HN 0.223 nan 8.230 nan 0.000 0.441 117 F N 0.731 120.600 119.950 -0.135 0.000 2.184 117 F HA -0.276 4.251 4.527 0.000 0.000 0.301 117 F C 2.502 178.211 175.800 -0.151 0.000 1.076 117 F CA 1.743 59.663 58.000 -0.134 0.000 1.295 117 F CB -0.116 38.823 39.000 -0.102 0.000 1.026 117 F HN 0.004 nan 8.300 nan 0.000 0.494 118 K N -0.607 119.809 120.400 0.027 0.000 2.155 118 K HA -0.089 4.231 4.320 0.000 0.000 0.203 118 K C 2.185 178.669 176.600 -0.193 0.000 1.052 118 K CA 0.503 56.769 56.287 -0.035 0.000 0.948 118 K CB -0.098 32.409 32.500 0.011 0.000 0.728 118 K HN 0.107 nan 8.250 nan 0.000 0.448 119 R N 1.213 121.508 120.500 -0.342 0.000 2.082 119 R HA -0.074 4.266 4.340 0.000 0.000 0.234 119 R C 1.227 177.213 176.300 -0.522 0.000 1.136 119 R CA 0.574 56.270 56.100 -0.673 0.000 0.935 119 R CB -1.155 28.607 30.300 -0.897 0.000 0.842 119 R HN 0.191 nan 8.270 nan 0.000 0.430 120 L N 3.037 123.982 121.223 -0.463 0.000 2.628 120 L HA -0.053 4.287 4.340 0.000 0.000 0.274 120 L C -0.441 176.207 176.870 -0.371 0.000 1.209 120 L CA 0.988 55.582 54.840 -0.410 0.000 0.930 120 L CB 0.092 41.864 42.059 -0.478 0.000 1.183 120 L HN 0.006 nan 8.230 nan 0.000 0.492 121 K N 5.032 125.273 120.400 -0.265 0.000 2.579 121 K HA 0.458 4.778 4.320 0.000 0.000 0.250 121 K C -1.111 175.225 176.600 -0.441 0.000 0.952 121 K CA -0.456 55.644 56.287 -0.312 0.000 0.857 121 K CB 1.936 34.372 32.500 -0.106 0.000 1.123 121 K HN 0.440 nan 8.250 nan 0.000 0.433 122 V N 4.295 123.808 119.914 -0.668 0.000 2.769 122 V HA 0.629 4.749 4.120 0.000 0.000 0.312 122 V C -0.951 174.579 176.094 -0.939 0.000 1.058 122 V CA -0.652 61.296 62.300 -0.587 0.000 0.952 122 V CB 1.462 33.111 31.823 -0.290 0.000 1.019 122 V HN 0.632 nan 8.190 nan 0.000 0.445 123 Y N 0.319 120.627 120.300 0.014 0.000 2.840 123 Y HA 0.819 5.369 4.550 0.000 0.000 0.324 123 Y C -0.121 175.797 175.900 0.031 0.000 1.378 123 Y CA -1.281 56.831 58.100 0.019 0.000 1.077 123 Y CB 1.601 40.074 38.460 0.021 0.000 1.361 123 Y HN 0.627 nan 8.280 nan 0.000 0.459 124 A N -0.103 122.848 122.820 0.218 0.000 2.466 124 A HA 0.743 5.063 4.320 0.000 0.000 0.291 124 A C -0.010 177.633 177.584 0.098 0.000 1.234 124 A CA 0.278 52.393 52.037 0.129 0.000 0.752 124 A CB 0.209 19.264 19.000 0.092 0.000 1.153 124 A HN 1.133 nan 8.150 nan 0.000 0.458 125 G N 2.306 111.155 108.800 0.082 0.000 2.574 125 G HA2 0.503 4.463 3.960 0.000 0.000 0.158 125 G HA3 0.503 4.463 3.960 0.000 0.000 0.158 125 G C -2.085 172.833 174.900 0.029 0.000 1.494 125 G CA -0.046 45.077 45.100 0.038 0.000 0.742 125 G HN 0.579 nan 8.290 nan 0.000 0.718 126 P HA 0.416 nan 4.420 nan 0.000 0.280 126 P C -1.152 176.111 177.300 -0.061 0.000 1.278 126 P CA 0.658 63.778 63.100 0.033 0.000 0.787 126 P CB 0.807 32.546 31.700 0.064 0.000 1.163 127 D N -3.019 117.281 120.400 -0.166 0.000 2.511 127 D HA 0.032 4.672 4.640 0.000 0.000 0.136 127 D C -0.933 175.095 176.300 -0.454 0.000 0.759 127 D CA -0.240 53.513 54.000 -0.411 0.000 1.221 127 D CB -0.672 39.982 40.800 -0.243 0.000 5.221 127 D HN 0.558 nan 8.370 nan 0.000 0.644 128 H N 0.167 119.165 119.070 -0.120 0.000 2.624 128 H HA 0.291 4.847 4.556 0.000 0.000 0.233 128 H C -2.669 172.740 175.328 0.134 0.000 1.376 128 H CA -1.545 54.463 56.048 -0.067 0.000 1.137 128 H CB 0.205 30.061 29.762 0.157 0.000 1.867 128 H HN 0.106 nan 8.280 nan 0.000 0.547 129 P HA -0.099 nan 4.420 nan 0.000 0.245 129 P C 0.442 177.851 177.300 0.181 0.000 1.347 129 P CA 1.308 64.406 63.100 -0.003 0.000 1.314 129 P CB -0.540 31.107 31.700 -0.088 0.000 1.679 130 H N 0.043 119.098 119.070 -0.025 0.000 1.833 130 H HA 0.027 4.583 4.556 0.000 0.000 0.119 130 H C -0.615 174.704 175.328 -0.015 0.000 0.975 130 H CA -0.273 55.778 56.048 0.006 0.000 0.430 130 H CB -1.272 28.536 29.762 0.077 0.000 0.455 130 H HN 0.216 nan 8.280 nan 0.000 0.232 131 Q N 1.663 121.266 119.800 -0.328 0.000 2.293 131 Q HA 0.658 4.998 4.340 0.000 0.000 0.263 131 Q C -0.132 175.712 176.000 -0.260 0.000 1.002 131 Q CA 0.764 56.347 55.803 -0.367 0.000 0.910 131 Q CB 0.863 29.614 28.738 0.021 0.000 1.185 131 Q HN 0.509 nan 8.270 nan 0.000 0.401 132 A N 4.978 127.574 122.820 -0.373 0.000 3.422 132 A HA 0.449 4.769 4.320 0.000 0.000 0.271 132 A C -0.950 176.408 177.584 -0.376 0.000 1.104 132 A CA -0.219 51.637 52.037 -0.301 0.000 0.899 132 A CB 0.172 19.000 19.000 -0.286 0.000 1.309 132 A HN 0.678 nan 8.150 nan 0.000 0.580 133 Q N 0.401 120.017 119.800 -0.306 0.000 3.674 133 Q HA -0.039 4.301 4.340 0.000 0.000 0.116 133 Q C -1.029 174.849 176.000 -0.203 0.000 0.933 133 Q CA 0.293 55.936 55.803 -0.266 0.000 1.321 133 Q CB -0.212 28.295 28.738 -0.385 0.000 0.884 133 Q HN 1.032 nan 8.270 nan 0.000 0.596 134 R N 2.459 122.879 120.500 -0.132 0.000 2.718 134 R HA 0.400 4.740 4.340 0.000 0.000 0.307 134 R C -2.590 173.678 176.300 -0.054 0.000 1.244 134 R CA -1.337 54.695 56.100 -0.114 0.000 1.348 134 R CB 0.619 30.759 30.300 -0.267 0.000 1.304 134 R HN 0.168 nan 8.270 nan 0.000 0.663 135 P HA -0.079 nan 4.420 nan 0.000 0.258 135 P C -0.574 176.733 177.300 0.011 0.000 1.214 135 P CA 0.424 63.528 63.100 0.006 0.000 0.872 135 P CB 0.756 32.473 31.700 0.028 0.000 0.890 136 E N 3.630 123.829 120.200 -0.002 0.000 2.384 136 E HA 0.063 4.413 4.350 0.000 0.000 0.266 136 E C -0.293 176.312 176.600 0.008 0.000 1.012 136 E CA -0.245 56.157 56.400 0.003 0.000 0.901 136 E CB 0.617 30.319 29.700 0.003 0.000 0.967 136 E HN 0.303 nan 8.360 nan 0.000 0.435 137 K N 3.569 123.972 120.400 0.006 0.000 2.312 137 K HA 0.383 4.703 4.320 0.000 0.000 0.236 137 K C -0.657 175.942 176.600 -0.001 0.000 1.079 137 K CA -0.788 55.499 56.287 0.001 0.000 0.900 137 K CB 0.874 33.368 32.500 -0.010 0.000 1.297 137 K HN 0.507 nan 8.250 nan 0.000 0.498 138 L N 2.354 123.573 121.223 -0.006 0.000 2.475 138 L HA 0.405 4.745 4.340 0.000 0.000 0.253 138 L C -0.089 176.774 176.870 -0.012 0.000 1.137 138 L CA -0.080 54.757 54.840 -0.005 0.000 1.058 138 L CB 0.261 42.319 42.059 -0.003 0.000 1.382 138 L HN 0.860 nan 8.230 nan 0.000 0.416 139 E N 0.000 120.193 120.200 -0.012 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440