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 1maf_1_L DATA FIRST_RESID 7 DATA SEQUENCE VDPRAKWQPQ DNDIQAcDYW RHcSIDGNIc DcSGGSLTNc PPGTKLATAS DATA SEQUENCE XVAScYNPTD GQSYLIAYRD ccGYNVSGRc PcLNTEGELP VYRPEFANDI DATA SEQUENCE IWcFGAEDDA MTYHcTISPI VGKA 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.116 176.094 0.037 0.000 1.182 7 V CA 0.000 62.319 62.300 0.032 0.000 1.235 7 V CB 0.000 31.837 31.823 0.024 0.000 1.184 8 D N 6.280 126.700 120.400 0.034 0.000 3.908 8 D HA -0.078 4.562 4.640 0.000 0.000 0.237 8 D C -1.330 174.999 176.300 0.049 0.000 1.091 8 D CA 1.012 55.033 54.000 0.036 0.000 1.147 8 D CB 0.401 41.221 40.800 0.033 0.000 0.857 8 D HN 0.635 nan 8.370 nan 0.000 0.410 9 P HA -0.074 nan 4.420 nan 0.000 0.230 9 P C 0.894 178.228 177.300 0.056 0.000 1.158 9 P CA 0.756 63.888 63.100 0.053 0.000 0.769 9 P CB 0.238 31.962 31.700 0.039 0.000 0.807 10 R N -0.688 119.841 120.500 0.048 0.000 2.427 10 R HA 0.412 4.752 4.340 0.000 0.000 0.262 10 R C 0.606 176.940 176.300 0.056 0.000 0.943 10 R CA -0.293 55.835 56.100 0.047 0.000 1.081 10 R CB 0.419 30.739 30.300 0.033 0.000 1.166 10 R HN 0.095 nan 8.270 nan 0.000 0.534 11 A N 1.171 124.031 122.820 0.068 0.000 2.302 11 A HA 0.315 4.636 4.320 0.000 0.000 0.285 11 A C -0.258 177.388 177.584 0.104 0.000 1.105 11 A CA -0.555 51.524 52.037 0.070 0.000 0.816 11 A CB 0.597 19.632 19.000 0.058 0.000 1.067 11 A HN 0.048 nan 8.150 nan 0.000 0.489 12 K N 1.535 121.992 120.400 0.096 0.000 2.527 12 K HA -0.016 4.304 4.320 0.000 0.000 0.278 12 K C 0.173 176.892 176.600 0.197 0.000 0.981 12 K CA 0.059 56.430 56.287 0.140 0.000 1.009 12 K CB 0.259 32.823 32.500 0.108 0.000 0.895 12 K HN 0.705 nan 8.250 nan 0.000 0.493 13 W N 5.286 126.612 121.300 0.044 0.000 2.170 13 W HA 0.047 4.707 4.660 0.000 0.000 0.342 13 W C -0.830 175.732 176.519 0.071 0.000 1.294 13 W CA -0.246 57.137 57.345 0.063 0.000 1.246 13 W CB 0.693 30.196 29.460 0.072 0.000 1.156 13 W HN 0.569 nan 8.180 nan 0.000 0.572 14 Q N 5.613 124.994 119.800 -0.698 0.000 3.147 14 Q HA 0.312 4.652 4.340 0.000 0.000 0.224 14 Q C -2.877 172.637 176.000 -0.810 0.000 0.901 14 Q CA -2.303 53.157 55.803 -0.570 0.000 0.729 14 Q CB 0.300 28.879 28.738 -0.264 0.000 1.363 14 Q HN 0.221 nan 8.270 nan 0.000 0.467 15 P HA 0.223 nan 4.420 nan 0.000 0.272 15 P C -0.736 176.447 177.300 -0.196 0.000 1.223 15 P CA -0.001 62.773 63.100 -0.543 0.000 0.784 15 P CB 0.889 32.546 31.700 -0.071 0.000 0.923 16 Q N 0.049 119.808 119.800 -0.068 0.000 2.496 16 Q HA 0.636 4.976 4.340 0.000 0.000 0.286 16 Q C -1.047 175.062 176.000 0.182 0.000 1.103 16 Q CA -0.572 55.252 55.803 0.036 0.000 0.813 16 Q CB 0.913 29.677 28.738 0.043 0.000 1.444 16 Q HN 0.211 nan 8.270 nan 0.000 0.443 17 D N -0.585 119.938 120.400 0.204 0.000 2.952 17 D HA 0.225 4.865 4.640 0.000 0.000 0.373 17 D C -0.859 175.626 176.300 0.310 0.000 1.360 17 D CA -0.134 54.091 54.000 0.375 0.000 0.788 17 D CB -0.272 40.635 40.800 0.179 0.000 1.192 17 D HN 0.700 nan 8.370 nan 0.000 0.462 18 N N -0.866 117.990 118.700 0.260 0.000 2.067 18 N HA 0.162 4.902 4.740 0.000 0.000 0.227 18 N C -0.775 174.777 175.510 0.070 0.000 1.348 18 N CA -0.403 52.727 53.050 0.135 0.000 0.879 18 N CB 0.772 39.306 38.487 0.078 0.000 1.109 18 N HN -0.031 nan 8.380 nan 0.000 0.501 19 D N 0.790 121.227 120.400 0.062 0.000 2.470 19 D HA 0.130 4.770 4.640 0.000 0.000 0.233 19 D C 0.610 176.803 176.300 -0.180 0.000 1.372 19 D CA -0.624 53.351 54.000 -0.042 0.000 0.994 19 D CB 1.043 41.854 40.800 0.018 0.000 1.377 19 D HN 0.212 nan 8.370 nan 0.000 0.586 20 I N 0.273 120.587 120.570 -0.426 0.000 3.001 20 I HA -0.022 4.148 4.170 0.000 0.000 0.268 20 I C 0.810 176.843 176.117 -0.141 0.000 1.267 20 I CA 0.681 61.572 61.300 -0.682 0.000 1.472 20 I CB 0.043 37.632 38.000 -0.684 0.000 1.089 20 I HN 0.205 nan 8.210 nan 0.000 0.468 21 Q N 1.627 121.392 119.800 -0.059 0.000 2.280 21 Q HA 0.441 4.781 4.340 0.000 0.000 0.201 21 Q C 0.442 176.480 176.000 0.063 0.000 0.890 21 Q CA -0.136 55.675 55.803 0.013 0.000 0.947 21 Q CB 0.718 29.449 28.738 -0.012 0.000 1.081 21 Q HN 0.654 nan 8.270 nan 0.000 0.502 22 A N -0.339 122.548 122.820 0.111 0.000 2.325 22 A HA 0.254 4.574 4.320 0.000 0.000 0.333 22 A C 0.586 178.338 177.584 0.279 0.000 1.155 22 A CA -0.680 51.445 52.037 0.147 0.000 0.814 22 A CB 0.913 19.983 19.000 0.117 0.000 1.206 22 A HN 0.405 nan 8.150 nan 0.000 0.482 23 c N 0.769 119.515 118.600 0.243 0.000 2.485 23 c HA 0.000 4.570 4.570 0.000 0.000 0.283 23 c C 1.147 175.516 174.090 0.466 0.000 1.478 23 c CA 0.984 57.509 56.329 0.326 0.000 1.741 23 c CB -1.625 41.015 42.510 0.216 0.000 1.675 23 c HN 0.880 nan 8.230 nan 0.000 0.573 24 D N -1.848 118.747 120.400 0.325 0.000 2.440 24 D HA 0.013 4.653 4.640 0.000 0.000 0.216 24 D C 0.200 176.575 176.300 0.126 0.000 1.150 24 D CA -0.484 53.590 54.000 0.123 0.000 0.832 24 D CB -0.682 40.033 40.800 -0.141 0.000 0.992 24 D HN 0.444 nan 8.370 nan 0.000 0.502 25 Y N 2.830 123.213 120.300 0.137 0.000 2.620 25 Y HA 0.035 4.585 4.550 0.000 0.000 0.330 25 Y C 1.829 177.738 175.900 0.015 0.000 1.186 25 Y CA -1.035 57.053 58.100 -0.021 0.000 1.467 25 Y CB 0.535 38.844 38.460 -0.251 0.000 1.262 25 Y HN 0.175 nan 8.280 nan 0.000 0.550 26 W N 6.194 127.143 121.300 -0.584 0.000 2.292 26 W HA -0.290 4.370 4.660 0.000 0.000 0.304 26 W C 0.736 177.145 176.519 -0.183 0.000 1.228 26 W CA 1.952 59.114 57.345 -0.304 0.000 1.241 26 W CB -0.524 28.732 29.460 -0.340 0.000 1.142 26 W HN 0.632 nan 8.180 nan 0.000 0.520 27 R N -0.359 119.248 120.500 -1.489 0.000 2.193 27 R HA -0.081 4.259 4.340 0.000 0.000 0.213 27 R C 1.486 177.749 176.300 -0.063 0.000 1.055 27 R CA 1.036 56.574 56.100 -0.936 0.000 0.995 27 R CB -0.529 29.162 30.300 -1.015 0.000 0.893 27 R HN 0.259 nan 8.270 nan 0.000 0.459 28 H N -0.161 118.980 119.070 0.118 0.000 2.555 28 H HA 0.010 4.566 4.556 0.000 0.000 0.283 28 H C 2.022 177.365 175.328 0.026 0.000 1.037 28 H CA -0.308 55.863 56.048 0.205 0.000 1.169 28 H CB -0.784 29.120 29.762 0.236 0.000 1.375 28 H HN 0.353 nan 8.280 nan 0.000 0.582 29 c N -1.131 117.517 118.600 0.081 0.000 2.403 29 c HA -0.046 4.524 4.570 0.000 0.000 0.282 29 c C 2.020 175.864 174.090 -0.410 0.000 1.297 29 c CA 0.957 57.000 56.329 -0.477 0.000 1.785 29 c CB -0.738 41.601 42.510 -0.284 0.000 1.963 29 c HN 0.404 nan 8.230 nan 0.000 0.507 30 S N -0.777 114.840 115.700 -0.139 0.000 2.855 30 S HA 0.436 4.906 4.470 0.000 0.000 0.249 30 S C 0.078 174.249 174.600 -0.715 0.000 1.033 30 S CA -0.545 57.489 58.200 -0.277 0.000 1.038 30 S CB -0.456 62.744 63.200 0.001 0.000 0.960 30 S HN 0.621 nan 8.310 nan 0.000 0.548 31 I N 2.217 122.385 120.570 -0.670 0.000 2.634 31 I HA 0.224 4.394 4.170 0.000 0.000 0.284 31 I C -0.580 175.328 176.117 -0.349 0.000 1.124 31 I CA 0.276 61.201 61.300 -0.625 0.000 1.417 31 I CB 0.680 38.481 38.000 -0.332 0.000 1.396 31 I HN 0.147 nan 8.210 nan 0.000 0.571 32 D N 5.180 125.405 120.400 -0.291 0.000 2.602 32 D HA 0.627 5.267 4.640 0.000 0.000 0.245 32 D C -0.232 175.947 176.300 -0.202 0.000 1.325 32 D CA 0.574 54.446 54.000 -0.213 0.000 0.952 32 D CB 1.240 41.916 40.800 -0.206 0.000 1.317 32 D HN 0.833 nan 8.370 nan 0.000 0.577 33 G N 3.490 112.208 108.800 -0.137 0.000 2.254 33 G HA2 -0.041 3.919 3.960 0.000 0.000 0.193 33 G HA3 -0.041 3.919 3.960 0.000 0.000 0.193 33 G C -1.182 173.749 174.900 0.052 0.000 1.233 33 G CA -0.716 44.366 45.100 -0.030 0.000 1.290 33 G HN 0.582 nan 8.290 nan 0.000 0.517 34 N N -0.095 118.675 118.700 0.117 0.000 2.242 34 N HA 0.534 5.274 4.740 0.000 0.000 0.292 34 N C -0.770 174.692 175.510 -0.080 0.000 1.125 34 N CA -0.658 52.381 53.050 -0.018 0.000 0.783 34 N CB 2.470 40.918 38.487 -0.065 0.000 1.558 34 N HN 0.470 nan 8.380 nan 0.000 0.472 35 I N 1.167 121.661 120.570 -0.126 0.000 2.556 35 I HA 0.019 4.189 4.170 0.000 0.000 0.284 35 I C 1.475 177.527 176.117 -0.109 0.000 1.114 35 I CA -0.375 60.836 61.300 -0.148 0.000 1.418 35 I CB 0.520 38.419 38.000 -0.168 0.000 1.394 35 I HN 0.608 nan 8.210 nan 0.000 0.552 36 c N 3.274 121.826 118.600 -0.080 0.000 2.432 36 c HA -0.114 4.456 4.570 0.000 0.000 0.282 36 c C 2.220 176.281 174.090 -0.048 0.000 1.388 36 c CA 0.444 56.732 56.329 -0.069 0.000 1.777 36 c CB -1.098 41.390 42.510 -0.038 0.000 1.882 36 c HN 0.889 nan 8.230 nan 0.000 0.520 37 D N -0.103 120.273 120.400 -0.039 0.000 2.309 37 D HA -0.102 4.538 4.640 0.000 0.000 0.212 37 D C 1.455 177.734 176.300 -0.035 0.000 0.968 37 D CA 0.907 54.887 54.000 -0.033 0.000 0.882 37 D CB -0.126 40.653 40.800 -0.035 0.000 0.918 37 D HN 0.493 nan 8.370 nan 0.000 0.503 38 c N -0.180 118.394 118.600 -0.044 0.000 2.754 38 c HA 0.314 4.884 4.570 0.000 0.000 0.276 38 c C 1.226 175.300 174.090 -0.027 0.000 1.264 38 c CA 0.283 56.591 56.329 -0.036 0.000 1.700 38 c CB -1.305 41.181 42.510 -0.041 0.000 1.885 38 c HN 0.378 nan 8.230 nan 0.000 0.607 39 S N -1.254 114.435 115.700 -0.019 0.000 3.041 39 S HA 0.483 4.953 4.470 0.000 0.000 0.250 39 S C 0.740 175.359 174.600 0.032 0.000 0.898 39 S CA 0.591 58.805 58.200 0.023 0.000 1.100 39 S CB -0.103 63.126 63.200 0.047 0.000 1.149 39 S HN 0.916 nan 8.310 nan 0.000 0.540 40 G N -0.169 108.631 108.800 -0.000 0.000 2.184 40 G HA2 -0.040 3.920 3.960 0.000 0.000 0.206 40 G HA3 -0.040 3.920 3.960 0.000 0.000 0.206 40 G C 0.615 175.498 174.900 -0.028 0.000 0.995 40 G CA -0.038 45.053 45.100 -0.015 0.000 0.651 40 G HN 1.141 nan 8.290 nan 0.000 0.511 41 G N -0.169 108.616 108.800 -0.026 0.000 2.882 41 G HA2 0.870 4.830 3.960 0.000 0.000 0.164 41 G HA3 0.870 4.830 3.960 0.000 0.000 0.164 41 G C 0.406 175.291 174.900 -0.025 0.000 1.429 41 G CA 0.988 46.070 45.100 -0.030 0.000 1.059 41 G HN 1.787 nan 8.290 nan 0.000 0.581 42 S N -2.303 113.385 115.700 -0.021 0.000 2.752 42 S HA 0.354 4.824 4.470 0.000 0.000 0.284 42 S C 0.714 175.308 174.600 -0.009 0.000 1.189 42 S CA -0.064 58.125 58.200 -0.019 0.000 0.835 42 S CB 1.101 64.290 63.200 -0.018 0.000 1.192 42 S HN 0.800 nan 8.310 nan 0.000 0.506 43 L N 1.078 122.295 121.223 -0.010 0.000 2.191 43 L HA 0.110 4.450 4.340 0.000 0.000 0.212 43 L C 1.979 178.866 176.870 0.028 0.000 1.103 43 L CA 2.593 57.442 54.840 0.016 0.000 0.769 43 L CB -0.491 41.560 42.059 -0.013 0.000 0.908 43 L HN 1.073 nan 8.230 nan 0.000 0.438 44 T N -4.799 109.759 114.554 0.007 0.000 3.043 44 T HA 0.303 4.653 4.350 0.000 0.000 0.272 44 T C 0.463 175.163 174.700 -0.002 0.000 0.990 44 T CA -0.552 61.550 62.100 0.003 0.000 0.897 44 T CB -0.170 68.694 68.868 -0.007 0.000 1.111 44 T HN 0.113 nan 8.240 nan 0.000 0.529 45 N N 0.242 118.938 118.700 -0.006 0.000 2.292 45 N HA 0.542 5.282 4.740 0.000 0.000 0.303 45 N C -0.817 174.682 175.510 -0.019 0.000 1.140 45 N CA -0.449 52.593 53.050 -0.012 0.000 0.788 45 N CB 1.793 40.270 38.487 -0.017 0.000 1.361 45 N HN 0.203 nan 8.380 nan 0.000 0.489 46 c N 1.339 119.922 118.600 -0.028 0.000 2.443 46 c HA 0.497 5.067 4.570 0.000 0.000 0.369 46 c C -1.758 172.291 174.090 -0.069 0.000 1.241 46 c CA -0.769 55.532 56.329 -0.046 0.000 2.413 46 c CB 0.694 43.168 42.510 -0.060 0.000 2.451 46 c HN 0.565 nan 8.230 nan 0.000 0.595 47 P HA 0.263 nan 4.420 nan 0.000 0.274 47 P C -2.604 174.590 177.300 -0.177 0.000 1.246 47 P CA -1.225 61.800 63.100 -0.125 0.000 0.795 47 P CB -0.532 31.081 31.700 -0.145 0.000 1.006 48 P HA 0.037 nan 4.420 nan 0.000 0.266 48 P C 1.054 178.241 177.300 -0.188 0.000 1.195 48 P CA 1.117 64.145 63.100 -0.120 0.000 0.768 48 P CB -0.049 31.613 31.700 -0.064 0.000 0.838 49 G N 1.521 110.251 108.800 -0.116 0.000 2.299 49 G HA2 -0.234 3.726 3.960 0.000 0.000 0.237 49 G HA3 -0.234 3.726 3.960 0.000 0.000 0.237 49 G C 0.425 175.260 174.900 -0.109 0.000 1.027 49 G CA 0.443 45.511 45.100 -0.053 0.000 0.619 49 G HN 0.866 nan 8.290 nan 0.000 0.513 50 T N -0.820 113.530 114.554 -0.341 0.000 2.824 50 T HA 0.697 5.047 4.350 0.000 0.000 0.277 50 T C -0.258 174.379 174.700 -0.104 0.000 0.975 50 T CA -0.245 61.688 62.100 -0.279 0.000 0.966 50 T CB 1.993 70.618 68.868 -0.405 0.000 1.054 50 T HN 0.172 nan 8.240 nan 0.000 0.533 51 K N 1.250 121.618 120.400 -0.052 0.000 2.274 51 K HA 0.439 4.759 4.320 0.000 0.000 0.262 51 K C -0.615 175.983 176.600 -0.004 0.000 0.961 51 K CA -0.897 55.382 56.287 -0.013 0.000 0.833 51 K CB 1.611 34.119 32.500 0.013 0.000 1.102 51 K HN 0.660 nan 8.250 nan 0.000 0.436 52 L N 2.607 123.832 121.223 0.003 0.000 2.360 52 L HA 0.273 4.613 4.340 0.000 0.000 0.276 52 L C 0.202 177.097 176.870 0.043 0.000 1.121 52 L CA -0.290 54.561 54.840 0.018 0.000 0.845 52 L CB 0.922 42.987 42.059 0.011 0.000 1.143 52 L HN 0.725 nan 8.230 nan 0.000 0.452 53 A N 2.834 125.694 122.820 0.066 0.000 2.313 53 A HA 0.386 4.706 4.320 0.000 0.000 0.261 53 A C 1.056 178.693 177.584 0.088 0.000 1.090 53 A CA 0.144 52.240 52.037 0.098 0.000 0.807 53 A CB 0.626 19.715 19.000 0.148 0.000 1.055 53 A HN 0.855 nan 8.150 nan 0.000 0.492 54 T N -1.150 113.467 114.554 0.106 0.000 3.040 54 T HA 0.421 4.771 4.350 0.000 0.000 0.252 54 T C 0.968 175.707 174.700 0.064 0.000 1.064 54 T CA 0.635 62.777 62.100 0.071 0.000 1.110 54 T CB -0.399 68.510 68.868 0.069 0.000 0.921 54 T HN 1.116 nan 8.240 nan 0.000 0.480 55 A N 1.752 124.658 122.820 0.144 0.000 2.296 55 A HA 0.743 5.063 4.320 0.000 0.000 0.264 55 A C 0.575 178.161 177.584 0.004 0.000 1.097 55 A CA -0.005 52.102 52.037 0.117 0.000 0.811 55 A CB 0.339 19.600 19.000 0.435 0.000 1.072 55 A HN 1.053 nan 8.150 nan 0.000 0.495 59 A N 0.864 123.805 122.820 0.201 0.000 2.604 59 A HA 0.966 5.286 4.320 0.000 0.000 0.295 59 A C -0.505 177.197 177.584 0.197 0.000 1.067 59 A CA -0.001 52.205 52.037 0.283 0.000 0.683 59 A CB 1.632 20.835 19.000 0.338 0.000 1.281 59 A HN 2.531 nan 8.150 nan 0.000 0.407 60 S N 0.473 116.290 115.700 0.196 0.000 2.474 60 S HA 0.600 5.070 4.470 0.000 0.000 0.321 60 S C -0.465 174.270 174.600 0.224 0.000 1.080 60 S CA -0.469 57.844 58.200 0.188 0.000 1.106 60 S CB 0.016 63.305 63.200 0.149 0.000 0.984 60 S HN 1.016 nan 8.310 nan 0.000 0.464 61 c N 4.694 123.481 118.600 0.311 0.000 2.382 61 c HA 0.506 5.076 4.570 0.000 0.000 0.327 61 c C -0.420 174.004 174.090 0.557 0.000 1.250 61 c CA -0.901 55.682 56.329 0.424 0.000 1.707 61 c CB 0.047 42.816 42.510 0.431 0.000 2.272 61 c HN 0.919 nan 8.230 nan 0.000 0.506 62 Y N 3.365 123.890 120.300 0.374 0.000 2.402 62 Y HA 0.232 4.783 4.550 0.000 0.000 0.333 62 Y C 0.476 176.418 175.900 0.070 0.000 1.076 62 Y CA 0.244 58.473 58.100 0.216 0.000 1.299 62 Y CB 0.193 38.755 38.460 0.169 0.000 1.197 62 Y HN 0.724 nan 8.280 nan 0.000 0.517 63 N N 9.009 127.084 118.700 -1.041 0.000 2.558 63 N HA 0.227 4.967 4.740 0.000 0.000 0.233 63 N C -2.075 172.585 175.510 -1.416 0.000 1.038 63 N CA -2.536 49.552 53.050 -1.603 0.000 0.934 63 N CB 1.136 38.661 38.487 -1.603 0.000 1.175 63 N HN 0.386 nan 8.380 nan 0.000 0.512 64 P HA -0.093 nan 4.420 nan 0.000 0.221 64 P C 0.955 178.013 177.300 -0.403 0.000 1.145 64 P CA 1.176 63.929 63.100 -0.579 0.000 0.795 64 P CB 0.389 31.954 31.700 -0.224 0.000 0.775 65 T N 0.295 114.560 114.554 -0.482 0.000 2.851 65 T HA -0.077 4.273 4.350 0.000 0.000 0.262 65 T C 1.084 175.640 174.700 -0.240 0.000 1.043 65 T CA 1.803 63.726 62.100 -0.295 0.000 1.140 65 T CB -0.517 68.184 68.868 -0.278 0.000 0.872 65 T HN 0.329 nan 8.240 nan 0.000 0.446 66 D N -0.540 119.675 120.400 -0.307 0.000 2.398 66 D HA 0.258 4.898 4.640 0.000 0.000 0.210 66 D C 1.391 177.597 176.300 -0.158 0.000 1.094 66 D CA 0.597 54.489 54.000 -0.179 0.000 0.839 66 D CB -0.518 40.218 40.800 -0.107 0.000 0.963 66 D HN 0.361 nan 8.370 nan 0.000 0.506 67 G N 0.060 108.710 108.800 -0.249 0.000 2.168 67 G HA2 -0.320 3.640 3.960 0.000 0.000 0.263 67 G HA3 -0.320 3.640 3.960 0.000 0.000 0.263 67 G C 0.133 175.072 174.900 0.064 0.000 0.977 67 G CA 0.626 45.721 45.100 -0.009 0.000 0.659 67 G HN 0.501 nan 8.290 nan 0.000 0.533 68 Q N -0.465 119.235 119.800 -0.166 0.000 2.252 68 Q HA 0.718 5.058 4.340 0.000 0.000 0.256 68 Q C -0.615 175.312 176.000 -0.121 0.000 1.020 68 Q CA -0.569 55.154 55.803 -0.132 0.000 0.913 68 Q CB 1.785 30.333 28.738 -0.317 0.000 1.286 68 Q HN 0.176 nan 8.270 nan 0.000 0.480 69 S N 0.218 115.820 115.700 -0.164 0.000 2.502 69 S HA 0.613 5.083 4.470 0.000 0.000 0.304 69 S C -1.516 172.980 174.600 -0.173 0.000 1.097 69 S CA -0.547 57.675 58.200 0.036 0.000 1.045 69 S CB 0.475 63.749 63.200 0.123 0.000 1.019 69 S HN 0.333 nan 8.310 nan 0.000 0.481 70 Y N 0.995 121.396 120.300 0.168 0.000 2.562 70 Y HA 0.513 5.063 4.550 0.000 0.000 0.343 70 Y C -0.140 175.840 175.900 0.132 0.000 1.025 70 Y CA -1.329 56.862 58.100 0.152 0.000 1.082 70 Y CB 0.781 39.361 38.460 0.200 0.000 1.264 70 Y HN 0.370 nan 8.280 nan 0.000 0.478 71 L N 4.605 125.971 121.223 0.239 0.000 2.261 71 L HA 0.373 4.713 4.340 0.000 0.000 0.289 71 L C -1.065 175.831 176.870 0.044 0.000 1.059 71 L CA -0.407 54.505 54.840 0.121 0.000 0.816 71 L CB 0.015 42.122 42.059 0.080 0.000 1.191 71 L HN 0.536 nan 8.230 nan 0.000 0.431 72 I N 4.642 125.178 120.570 -0.057 0.000 2.342 72 I HA 0.282 4.452 4.170 0.000 0.000 0.291 72 I C 0.608 176.457 176.117 -0.447 0.000 1.010 72 I CA -0.441 60.673 61.300 -0.309 0.000 1.308 72 I CB 1.196 38.901 38.000 -0.492 0.000 1.400 72 I HN 0.556 nan 8.210 nan 0.000 0.488 73 A N 7.190 129.773 122.820 -0.394 0.000 2.322 73 A HA 0.502 4.822 4.320 0.000 0.000 0.327 73 A C -0.972 176.434 177.584 -0.298 0.000 1.394 73 A CA -0.474 51.381 52.037 -0.303 0.000 0.921 73 A CB -0.153 18.742 19.000 -0.175 0.000 1.153 73 A HN 0.517 nan 8.150 nan 0.000 0.523 74 Y N 2.864 123.144 120.300 -0.033 0.000 2.620 74 Y HA 0.177 4.727 4.550 0.000 0.000 0.352 74 Y C 1.104 177.026 175.900 0.035 0.000 1.140 74 Y CA 0.239 58.350 58.100 0.019 0.000 1.529 74 Y CB 0.103 38.597 38.460 0.057 0.000 1.321 74 Y HN 0.519 nan 8.280 nan 0.000 0.501 75 R N 1.997 122.585 120.500 0.146 0.000 2.349 75 R HA 0.231 4.571 4.340 0.000 0.000 0.299 75 R C -0.808 175.603 176.300 0.184 0.000 1.027 75 R CA -0.762 55.421 56.100 0.139 0.000 0.958 75 R CB 1.017 31.358 30.300 0.068 0.000 1.047 75 R HN 0.496 nan 8.270 nan 0.000 0.468 76 D N 0.939 121.469 120.400 0.216 0.000 2.229 76 D HA 0.215 4.855 4.640 0.000 0.000 0.249 76 D C -0.416 175.941 176.300 0.096 0.000 1.027 76 D CA -0.269 53.853 54.000 0.203 0.000 0.923 76 D CB 1.339 42.323 40.800 0.307 0.000 1.174 76 D HN 0.389 nan 8.370 nan 0.000 0.443 77 c N 1.927 120.538 118.600 0.019 0.000 2.295 77 c HA 0.631 5.201 4.570 0.000 0.000 0.331 77 c C 0.357 174.426 174.090 -0.035 0.000 1.280 77 c CA -0.717 55.602 56.329 -0.017 0.000 1.746 77 c CB -0.669 41.819 42.510 -0.036 0.000 2.328 77 c HN 0.570 nan 8.230 nan 0.000 0.521 78 c N 0.716 119.307 118.600 -0.015 0.000 3.161 78 c HA 0.955 5.525 4.570 0.000 0.000 0.330 78 c C 1.016 175.129 174.090 0.037 0.000 1.396 78 c CA 0.313 56.649 56.329 0.012 0.000 1.536 78 c CB 0.749 43.279 42.510 0.033 0.000 1.978 78 c HN 1.250 nan 8.230 nan 0.000 0.454 79 G N -0.384 108.462 108.800 0.076 0.000 2.140 79 G HA2 -0.118 3.842 3.960 0.000 0.000 0.211 79 G HA3 -0.118 3.842 3.960 0.000 0.000 0.211 79 G C -0.810 174.213 174.900 0.205 0.000 1.013 79 G CA 0.290 45.453 45.100 0.105 0.000 0.705 79 G HN 0.717 nan 8.290 nan 0.000 0.508 80 Y N -0.412 119.843 120.300 -0.075 0.000 2.638 80 Y HA 0.525 5.075 4.550 0.000 0.000 0.335 80 Y C 0.144 176.046 175.900 0.003 0.000 1.155 80 Y CA -1.000 57.041 58.100 -0.099 0.000 1.046 80 Y CB 1.190 39.449 38.460 -0.334 0.000 1.303 80 Y HN 0.197 nan 8.280 nan 0.000 0.460 81 N N 0.441 119.233 118.700 0.154 0.000 2.483 81 N HA 0.269 5.009 4.740 0.000 0.000 0.269 81 N C -0.740 174.920 175.510 0.250 0.000 1.209 81 N CA -0.280 52.856 53.050 0.143 0.000 0.969 81 N CB 1.117 39.639 38.487 0.058 0.000 1.173 81 N HN 0.540 nan 8.380 nan 0.000 0.475 82 V N 2.548 122.546 119.914 0.141 0.000 2.752 82 V HA -0.148 3.972 4.120 0.000 0.000 0.306 82 V C 1.724 177.820 176.094 0.004 0.000 1.099 82 V CA 1.014 63.348 62.300 0.057 0.000 1.240 82 V CB 0.773 32.675 31.823 0.130 0.000 0.887 82 V HN 0.915 nan 8.190 nan 0.000 0.499 83 S N 4.383 119.927 115.700 -0.260 0.000 2.382 83 S HA 0.022 4.492 4.470 0.000 0.000 0.228 83 S C 1.706 176.277 174.600 -0.048 0.000 1.027 83 S CA 1.235 59.323 58.200 -0.187 0.000 0.991 83 S CB -0.511 62.442 63.200 -0.411 0.000 0.823 83 S HN 2.553 nan 8.310 nan 0.000 0.469 84 G N 1.072 109.840 108.800 -0.053 0.000 2.176 84 G HA2 -0.242 3.718 3.960 0.000 0.000 0.253 84 G HA3 -0.242 3.718 3.960 0.000 0.000 0.253 84 G C 0.145 175.032 174.900 -0.022 0.000 0.979 84 G CA 0.183 45.273 45.100 -0.016 0.000 0.641 84 G HN 0.651 nan 8.290 nan 0.000 0.530 85 R N -0.984 119.490 120.500 -0.044 0.000 2.532 85 R HA 0.553 4.894 4.340 0.000 0.000 0.295 85 R C 0.673 176.947 176.300 -0.043 0.000 0.968 85 R CA -0.114 55.966 56.100 -0.034 0.000 0.916 85 R CB 1.226 31.506 30.300 -0.035 0.000 1.124 85 R HN 0.661 nan 8.270 nan 0.000 0.463 86 c N 2.316 120.901 118.600 -0.026 0.000 3.165 86 c HA -0.070 4.500 4.570 0.000 0.000 0.279 86 c C -2.138 171.934 174.090 -0.031 0.000 1.188 86 c CA -0.777 55.537 56.329 -0.025 0.000 2.448 86 c CB -2.076 40.411 42.510 -0.037 0.000 1.516 86 c HN 0.605 nan 8.230 nan 0.000 0.491 87 P HA 0.650 nan 4.420 nan 0.000 0.292 87 P C -0.311 176.983 177.300 -0.010 0.000 1.283 87 P CA -0.175 62.916 63.100 -0.015 0.000 0.835 87 P CB 1.142 32.839 31.700 -0.006 0.000 1.017 88 c N 2.399 120.984 118.600 -0.025 0.000 3.171 88 c HA 0.642 5.212 4.570 0.000 0.000 0.308 88 c C -0.620 173.442 174.090 -0.046 0.000 1.334 88 c CA -0.600 55.719 56.329 -0.016 0.000 1.473 88 c CB 1.985 44.485 42.510 -0.017 0.000 1.866 88 c HN 0.546 nan 8.230 nan 0.000 0.465 89 L N 3.245 124.446 121.223 -0.036 0.000 2.620 89 L HA 0.421 4.761 4.340 0.000 0.000 0.261 89 L C -1.662 175.168 176.870 -0.067 0.000 0.978 89 L CA 0.173 54.971 54.840 -0.071 0.000 0.897 89 L CB 0.809 42.831 42.059 -0.061 0.000 1.207 89 L HN 0.795 nan 8.230 nan 0.000 0.425 90 N N 1.615 120.236 118.700 -0.131 0.000 2.314 90 N HA 0.549 5.289 4.740 0.000 0.000 0.304 90 N C -0.026 175.351 175.510 -0.222 0.000 1.073 90 N CA -0.273 52.655 53.050 -0.203 0.000 0.822 90 N CB 2.310 40.586 38.487 -0.352 0.000 1.280 90 N HN 0.505 nan 8.380 nan 0.000 0.489 91 T N -2.281 112.147 114.554 -0.210 0.000 3.584 91 T HA 0.194 4.544 4.350 0.000 0.000 0.259 91 T C -0.334 174.274 174.700 -0.153 0.000 1.009 91 T CA -0.624 61.385 62.100 -0.151 0.000 1.103 91 T CB -0.096 68.717 68.868 -0.091 0.000 1.099 91 T HN 0.137 nan 8.240 nan 0.000 0.539 92 E N 1.909 121.960 120.200 -0.248 0.000 2.059 92 E HA 0.352 4.702 4.350 0.000 0.000 0.262 92 E C 1.335 177.882 176.600 -0.088 0.000 1.230 92 E CA 0.698 56.974 56.400 -0.207 0.000 0.951 92 E CB 0.152 29.636 29.700 -0.359 0.000 1.038 92 E HN 0.920 nan 8.360 nan 0.000 0.425 93 G N 3.216 111.975 108.800 -0.069 0.000 2.137 93 G HA2 -0.266 3.694 3.960 0.000 0.000 0.237 93 G HA3 -0.266 3.694 3.960 0.000 0.000 0.237 93 G C 0.192 175.057 174.900 -0.058 0.000 1.002 93 G CA 0.116 45.174 45.100 -0.070 0.000 0.702 93 G HN 0.466 nan 8.290 nan 0.000 0.515 94 E N 0.275 120.456 120.200 -0.031 0.000 2.289 94 E HA 0.515 4.865 4.350 0.000 0.000 0.278 94 E C 0.591 177.180 176.600 -0.018 0.000 1.032 94 E CA -0.306 56.101 56.400 0.012 0.000 0.854 94 E CB 0.487 30.186 29.700 -0.003 0.000 1.046 94 E HN 0.453 nan 8.360 nan 0.000 0.409 95 L N 4.734 125.963 121.223 0.011 0.000 2.331 95 L HA 0.485 4.825 4.340 0.000 0.000 0.268 95 L C -1.999 174.808 176.870 -0.105 0.000 1.015 95 L CA -2.365 52.437 54.840 -0.062 0.000 0.807 95 L CB 0.967 42.984 42.059 -0.070 0.000 1.293 95 L HN 0.413 nan 8.230 nan 0.000 0.451 96 P HA -0.057 nan 4.420 nan 0.000 0.271 96 P C 0.743 177.854 177.300 -0.316 0.000 1.238 96 P CA -0.221 62.689 63.100 -0.317 0.000 0.794 96 P CB 0.641 32.069 31.700 -0.452 0.000 0.959 97 V N 1.531 121.353 119.914 -0.153 0.000 2.688 97 V HA -0.238 3.882 4.120 0.000 0.000 0.256 97 V C 1.509 177.605 176.094 0.004 0.000 1.084 97 V CA 1.791 64.070 62.300 -0.034 0.000 1.103 97 V CB -1.528 30.308 31.823 0.022 0.000 0.688 97 V HN 0.579 nan 8.190 nan 0.000 0.480 98 Y N -0.253 120.091 120.300 0.074 0.000 2.578 98 Y HA 0.343 4.893 4.550 0.000 0.000 0.297 98 Y C 1.281 177.238 175.900 0.095 0.000 1.176 98 Y CA -0.288 57.855 58.100 0.072 0.000 1.315 98 Y CB -0.240 38.249 38.460 0.049 0.000 1.031 98 Y HN 0.061 nan 8.280 nan 0.000 0.524 99 R N 1.418 121.878 120.500 -0.067 0.000 2.701 99 R HA 0.225 4.566 4.340 0.000 0.000 0.281 99 R C -2.293 174.090 176.300 0.140 0.000 1.367 99 R CA -1.664 54.480 56.100 0.073 0.000 1.510 99 R CB 0.415 30.723 30.300 0.013 0.000 1.306 99 R HN 0.185 nan 8.270 nan 0.000 0.682 100 P HA -0.227 nan 4.420 nan 0.000 0.217 100 P C 1.145 178.567 177.300 0.204 0.000 1.151 100 P CA 1.068 64.337 63.100 0.282 0.000 0.849 100 P CB 0.365 32.311 31.700 0.410 0.000 0.787 101 E N -1.200 118.949 120.200 -0.086 0.000 2.233 101 E HA -0.186 4.164 4.350 0.000 0.000 0.199 101 E C 0.435 176.663 176.600 -0.621 0.000 1.004 101 E CA 0.976 57.078 56.400 -0.497 0.000 0.819 101 E CB -0.223 29.021 29.700 -0.759 0.000 0.738 101 E HN 0.296 nan 8.360 nan 0.000 0.478 102 F N -1.056 118.928 119.950 0.056 0.000 2.775 102 F HA 0.362 4.889 4.527 0.000 0.000 0.313 102 F C 0.122 175.975 175.800 0.088 0.000 1.121 102 F CA -0.382 57.653 58.000 0.058 0.000 1.206 102 F CB 0.862 39.872 39.000 0.017 0.000 1.052 102 F HN -0.120 nan 8.300 nan 0.000 0.524 103 A N 1.137 124.134 122.820 0.295 0.000 2.274 103 A HA 0.479 4.800 4.320 0.000 0.000 0.309 103 A C 0.720 178.485 177.584 0.301 0.000 1.226 103 A CA -0.426 51.751 52.037 0.233 0.000 0.853 103 A CB 0.220 19.334 19.000 0.191 0.000 1.146 103 A HN 0.299 nan 8.150 nan 0.000 0.518 104 N N 0.901 119.683 118.700 0.137 0.000 2.214 104 N HA 0.013 4.753 4.740 0.000 0.000 0.214 104 N C -0.450 175.019 175.510 -0.068 0.000 1.132 104 N CA 0.095 53.190 53.050 0.076 0.000 0.856 104 N CB 0.537 39.022 38.487 -0.003 0.000 1.020 104 N HN 0.494 nan 8.380 nan 0.000 0.509 105 D N 0.229 120.567 120.400 -0.104 0.000 2.360 105 D HA 0.195 4.835 4.640 0.000 0.000 0.210 105 D C 0.378 176.518 176.300 -0.267 0.000 1.047 105 D CA -0.004 53.894 54.000 -0.169 0.000 0.854 105 D CB 0.975 41.701 40.800 -0.123 0.000 0.936 105 D HN 0.364 nan 8.370 nan 0.000 0.514 106 I N 1.742 122.084 120.570 -0.380 0.000 2.575 106 I HA -0.009 4.162 4.170 0.000 0.000 0.285 106 I C 0.402 176.034 176.117 -0.807 0.000 1.085 106 I CA -0.420 60.480 61.300 -0.667 0.000 1.403 106 I CB 1.157 38.534 38.000 -1.039 0.000 1.409 106 I HN -0.262 nan 8.210 nan 0.000 0.557 107 I N 5.914 126.109 120.570 -0.625 0.000 2.294 107 I HA -0.006 4.164 4.170 0.000 0.000 0.295 107 I C -0.212 175.620 176.117 -0.475 0.000 1.098 107 I CA -0.320 60.710 61.300 -0.451 0.000 1.277 107 I CB -0.367 37.459 38.000 -0.290 0.000 1.434 107 I HN 0.615 nan 8.210 nan 0.000 0.498 108 W N 5.337 126.606 121.300 -0.052 0.000 1.694 108 W HA 0.186 4.846 4.660 0.000 0.000 0.425 108 W C 0.955 177.473 176.519 -0.000 0.000 0.615 108 W CA -0.576 56.786 57.345 0.028 0.000 2.237 108 W CB 0.303 29.829 29.460 0.110 0.000 1.478 108 W HN 0.542 nan 8.180 nan 0.000 0.427 109 c N -0.165 118.432 118.600 -0.006 0.000 2.926 109 c HA 0.161 4.731 4.570 0.000 0.000 0.272 109 c C 0.943 175.043 174.090 0.015 0.000 1.249 109 c CA -0.658 55.667 56.329 -0.007 0.000 1.691 109 c CB -1.457 41.010 42.510 -0.072 0.000 1.983 109 c HN 0.187 nan 8.230 nan 0.000 0.615 110 F N 1.540 121.597 119.950 0.179 0.000 2.604 110 F HA 0.347 4.874 4.527 0.000 0.000 0.393 110 F C 1.595 177.459 175.800 0.108 0.000 1.043 110 F CA 1.936 60.021 58.000 0.142 0.000 1.227 110 F CB -0.328 38.784 39.000 0.185 0.000 1.016 110 F HN 0.440 nan 8.300 nan 0.000 0.556 111 G N 1.126 110.081 108.800 0.258 0.000 2.254 111 G HA2 -0.120 3.840 3.960 0.000 0.000 0.225 111 G HA3 -0.120 3.840 3.960 0.000 0.000 0.225 111 G C 0.366 175.328 174.900 0.103 0.000 1.003 111 G CA -0.277 44.918 45.100 0.158 0.000 0.622 111 G HN 1.095 nan 8.290 nan 0.000 0.507 112 A N 0.532 123.408 122.820 0.094 0.000 2.483 112 A HA 0.564 4.884 4.320 0.000 0.000 0.238 112 A C 0.583 178.197 177.584 0.051 0.000 1.070 112 A CA 0.818 52.891 52.037 0.060 0.000 0.770 112 A CB 0.179 19.208 19.000 0.048 0.000 1.008 112 A HN 0.585 nan 8.150 nan 0.000 0.497 113 E N -0.110 120.112 120.200 0.037 0.000 2.428 113 E HA 0.086 4.436 4.350 0.000 0.000 0.257 113 E C -0.054 176.564 176.600 0.031 0.000 1.197 113 E CA 0.399 56.819 56.400 0.032 0.000 0.974 113 E CB 0.180 29.893 29.700 0.023 0.000 0.976 113 E HN 0.694 nan 8.360 nan 0.000 0.463 114 D N 1.007 121.424 120.400 0.028 0.000 3.068 114 D HA -0.224 4.416 4.640 0.000 0.000 0.219 114 D C -0.600 175.716 176.300 0.027 0.000 1.175 114 D CA 1.518 55.533 54.000 0.024 0.000 0.942 114 D CB -0.671 40.142 40.800 0.021 0.000 1.127 114 D HN 0.590 nan 8.370 nan 0.000 0.404 115 D N -2.857 117.563 120.400 0.035 0.000 3.068 115 D HA -0.178 4.462 4.640 0.000 0.000 0.218 115 D C 0.341 176.656 176.300 0.025 0.000 1.145 115 D CA 1.151 55.173 54.000 0.036 0.000 0.896 115 D CB -1.598 39.222 40.800 0.033 0.000 1.105 115 D HN 0.635 nan 8.370 nan 0.000 0.423 116 A N 0.210 123.045 122.820 0.025 0.000 2.524 116 A HA 0.322 4.642 4.320 0.000 0.000 0.250 116 A C 1.316 178.901 177.584 0.002 0.000 1.078 116 A CA 0.532 52.580 52.037 0.020 0.000 0.761 116 A CB 0.256 19.274 19.000 0.030 0.000 1.012 116 A HN 0.172 nan 8.150 nan 0.000 0.500 117 M N 1.998 121.589 119.600 -0.015 0.000 2.268 117 M HA 0.078 4.558 4.480 0.000 0.000 0.355 117 M C 0.537 176.820 176.300 -0.028 0.000 0.938 117 M CA 0.313 55.577 55.300 -0.060 0.000 1.025 117 M CB -0.438 32.106 32.600 -0.094 0.000 1.773 117 M HN 0.780 nan 8.290 nan 0.000 0.613 118 T N -1.018 113.547 114.554 0.018 0.000 2.889 118 T HA 0.384 4.734 4.350 0.000 0.000 0.291 118 T C -0.652 174.110 174.700 0.104 0.000 0.995 118 T CA -0.415 61.719 62.100 0.056 0.000 1.092 118 T CB 1.559 70.459 68.868 0.054 0.000 0.954 118 T HN 0.174 nan 8.240 nan 0.000 0.506 119 Y N 2.098 122.408 120.300 0.017 0.000 2.365 119 Y HA 0.344 4.894 4.550 0.000 0.000 0.340 119 Y C 0.847 176.807 175.900 0.099 0.000 1.016 119 Y CA -0.510 57.608 58.100 0.030 0.000 1.196 119 Y CB 0.803 39.249 38.460 -0.023 0.000 1.167 119 Y HN 0.979 nan 8.280 nan 0.000 0.509 120 H N 4.204 122.773 119.070 -0.836 0.000 2.338 120 H HA 0.290 4.846 4.556 0.000 0.000 0.291 120 H C -0.140 174.681 175.328 -0.846 0.000 0.989 120 H CA 0.986 56.681 56.048 -0.588 0.000 1.281 120 H CB 0.437 30.025 29.762 -0.291 0.000 1.484 120 H HN 0.714 nan 8.280 nan 0.000 0.576 121 c N -1.536 116.518 118.600 -0.911 0.000 3.295 121 c HA 0.749 5.319 4.570 0.000 0.000 0.341 121 c C -0.929 173.047 174.090 -0.190 0.000 1.418 121 c CA -0.600 55.392 56.329 -0.561 0.000 1.240 121 c CB 1.425 43.700 42.510 -0.392 0.000 1.562 121 c HN 0.406 nan 8.230 nan 0.000 0.457 122 T N 1.714 116.284 114.554 0.026 0.000 2.861 122 T HA 0.659 5.009 4.350 0.000 0.000 0.287 122 T C -0.097 174.665 174.700 0.103 0.000 1.003 122 T CA -0.245 61.941 62.100 0.144 0.000 0.977 122 T CB 1.065 70.065 68.868 0.220 0.000 0.996 122 T HN 0.873 nan 8.240 nan 0.000 0.448 123 I N -0.419 120.226 120.570 0.126 0.000 2.918 123 I HA 0.745 4.915 4.170 0.000 0.000 0.316 123 I C 0.129 176.342 176.117 0.159 0.000 1.001 123 I CA -0.692 60.672 61.300 0.105 0.000 1.142 123 I CB 1.443 39.475 38.000 0.054 0.000 1.356 123 I HN 0.405 nan 8.210 nan 0.000 0.524 124 S N 2.793 118.564 115.700 0.118 0.000 2.204 124 S HA 0.359 4.829 4.470 0.000 0.000 0.178 124 S C -2.451 172.104 174.600 -0.074 0.000 1.493 124 S CA -0.860 57.371 58.200 0.052 0.000 1.266 124 S CB -0.024 63.324 63.200 0.246 0.000 1.232 124 S HN 0.555 nan 8.310 nan 0.000 0.406 125 P HA 0.367 nan 4.420 nan 0.000 0.277 125 P C -0.420 176.808 177.300 -0.119 0.000 1.240 125 P CA -0.481 62.570 63.100 -0.082 0.000 0.798 125 P CB 0.918 32.586 31.700 -0.053 0.000 0.979 126 I N 1.985 122.508 120.570 -0.079 0.000 2.395 126 I HA 0.065 4.235 4.170 0.000 0.000 0.289 126 I C 1.504 177.619 176.117 -0.004 0.000 1.023 126 I CA -0.112 61.166 61.300 -0.038 0.000 1.350 126 I CB 1.518 39.512 38.000 -0.010 0.000 1.409 126 I HN 0.090 nan 8.210 nan 0.000 0.507 127 V N 5.114 125.034 119.914 0.011 0.000 3.605 127 V HA 0.478 4.598 4.120 0.000 0.000 0.284 127 V C 0.531 176.653 176.094 0.047 0.000 1.386 127 V CA 0.810 63.114 62.300 0.007 0.000 1.053 127 V CB 0.292 32.093 31.823 -0.037 0.000 0.857 127 V HN 0.993 nan 8.190 nan 0.000 0.436 128 G N -0.237 108.629 108.800 0.109 0.000 2.350 128 G HA2 0.172 4.132 3.960 0.000 0.000 0.304 128 G HA3 0.172 4.132 3.960 0.000 0.000 0.304 128 G C -1.223 173.773 174.900 0.158 0.000 1.421 128 G CA -0.829 44.344 45.100 0.122 0.000 0.934 128 G HN 0.047 nan 8.290 nan 0.000 0.632 129 K N -0.421 120.013 120.400 0.056 0.000 2.168 129 K HA 0.756 5.076 4.320 0.000 0.000 0.258 129 K C 0.497 177.062 176.600 -0.059 0.000 1.010 129 K CA 0.433 56.628 56.287 -0.152 0.000 0.929 129 K CB 1.161 33.529 32.500 -0.221 0.000 0.998 129 K HN 1.077 nan 8.250 nan 0.000 0.479 130 A N 0.000 122.788 122.820 -0.054 0.000 2.254 130 A HA 0.000 4.320 4.320 0.000 0.000 0.244 130 A CA 0.000 51.989 52.037 -0.079 0.000 0.836 130 A CB 0.000 18.954 19.000 -0.077 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486