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 3p2r_1_A DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EFPEVFATGF MVGLMEWACV DATA SEQUENCE RAMAPYLEPG EGSLGTAICV THTAATPPGL TVTVTAELRS VEGRRLSWRV DATA SEQUENCE SAHDGVDEIG SGTHERAVIH LEKFNAKVRQ KTP 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.282 176.300 -0.029 0.000 1.140 5 M CA 0.000 55.308 55.300 0.013 0.000 0.988 5 M CB 0.000 32.540 32.600 -0.100 0.000 1.302 6 R N 1.832 122.315 120.500 -0.029 0.000 2.409 6 R HA 0.724 5.015 4.340 -0.082 0.000 0.313 6 R C -0.864 175.399 176.300 -0.061 0.000 0.953 6 R CA -0.848 55.232 56.100 -0.034 0.000 0.849 6 R CB 1.389 31.688 30.300 -0.001 0.000 1.171 6 R HN 0.338 nan 8.270 nan 0.000 0.458 7 V N 3.580 123.439 119.914 -0.091 0.000 2.681 7 V HA 0.072 4.143 4.120 -0.082 0.000 0.306 7 V C 1.569 177.629 176.094 -0.056 0.000 1.077 7 V CA 2.124 64.361 62.300 -0.105 0.000 1.224 7 V CB 0.508 32.270 31.823 -0.101 0.000 0.879 7 V HN 1.174 nan 8.190 nan 0.000 0.494 8 G N 3.290 112.062 108.800 -0.047 0.000 2.279 8 G HA2 -0.244 3.667 3.960 -0.082 0.000 0.223 8 G HA3 -0.244 3.667 3.960 -0.082 0.000 0.223 8 G C 0.294 175.207 174.900 0.023 0.000 1.015 8 G CA 0.284 45.379 45.100 -0.008 0.000 0.621 8 G HN 0.840 nan 8.290 nan 0.000 0.506 9 E N 0.671 120.888 120.200 0.028 0.000 2.425 9 E HA 0.530 4.831 4.350 -0.082 0.000 0.258 9 E C 0.404 177.076 176.600 0.120 0.000 1.151 9 E CA -0.111 56.330 56.400 0.069 0.000 0.958 9 E CB 0.286 30.031 29.700 0.076 0.000 0.968 9 E HN 0.397 nan 8.360 nan 0.000 0.451 10 R N 2.501 123.083 120.500 0.137 0.000 2.532 10 R HA 0.327 4.618 4.340 -0.082 0.000 0.297 10 R C -1.617 174.806 176.300 0.204 0.000 0.984 10 R CA -0.697 55.502 56.100 0.165 0.000 0.884 10 R CB 1.071 31.429 30.300 0.096 0.000 1.182 10 R HN 0.466 nan 8.270 nan 0.000 0.442 11 F N 2.956 122.957 119.950 0.085 0.000 2.449 11 F HA 0.371 4.853 4.527 -0.076 0.000 0.342 11 F C -0.018 175.798 175.800 0.027 0.000 1.127 11 F CA -0.300 57.730 58.000 0.049 0.000 0.975 11 F CB 1.498 40.525 39.000 0.044 0.000 1.146 11 F HN 0.476 nan 8.300 nan 0.000 0.444 12 T N 1.922 116.187 114.554 -0.480 0.000 2.944 12 T HA 0.476 4.777 4.350 -0.082 0.000 0.284 12 T C -1.344 173.033 174.700 -0.539 0.000 1.010 12 T CA -0.492 61.410 62.100 -0.330 0.000 1.025 12 T CB 1.509 70.252 68.868 -0.208 0.000 1.079 12 T HN 0.794 nan 8.240 nan 0.000 0.516 13 H N 0.151 119.037 119.070 -0.307 0.000 3.224 13 H HA 0.396 4.911 4.556 -0.069 0.000 0.331 13 H C -1.742 173.490 175.328 -0.160 0.000 1.002 13 H CA -0.555 55.346 56.048 -0.245 0.000 1.473 13 H CB 0.916 30.628 29.762 -0.082 0.000 1.830 13 H HN 0.642 nan 8.280 nan 0.000 0.485 14 D N 4.273 124.401 120.400 -0.453 0.000 2.163 14 D HA 0.301 4.892 4.640 -0.082 0.000 0.248 14 D C -0.924 175.204 176.300 -0.286 0.000 1.035 14 D CA -0.114 53.716 54.000 -0.284 0.000 0.872 14 D CB 1.843 42.516 40.800 -0.212 0.000 1.183 14 D HN 0.316 nan 8.370 nan 0.000 0.445 15 F N 1.414 121.180 119.950 -0.306 0.000 2.630 15 F HA 0.240 4.729 4.527 -0.063 0.000 0.325 15 F C -1.359 174.319 175.800 -0.203 0.000 1.184 15 F CA -0.770 57.084 58.000 -0.244 0.000 1.011 15 F CB 1.253 40.151 39.000 -0.169 0.000 1.268 15 F HN 0.036 nan 8.300 nan 0.000 0.480 16 V N 6.596 126.057 119.914 -0.755 0.000 2.427 16 V HA 0.177 4.248 4.120 -0.082 0.000 0.268 16 V C -0.068 175.468 176.094 -0.929 0.000 1.046 16 V CA -0.642 61.275 62.300 -0.638 0.000 0.970 16 V CB 0.976 32.535 31.823 -0.440 0.000 1.001 16 V HN 0.546 nan 8.190 nan 0.000 0.476 17 V N 9.747 129.310 119.914 -0.586 0.000 2.425 17 V HA 0.105 4.176 4.120 -0.082 0.000 0.276 17 V C -1.410 174.456 176.094 -0.381 0.000 1.017 17 V CA -0.843 61.187 62.300 -0.451 0.000 1.062 17 V CB 0.197 31.800 31.823 -0.367 0.000 0.997 17 V HN 0.763 nan 8.190 nan 0.000 0.476 18 P HA 0.305 nan 4.420 nan 0.000 0.277 18 P C -2.307 174.767 177.300 -0.376 0.000 1.271 18 P CA -1.952 60.881 63.100 -0.446 0.000 0.795 18 P CB 0.482 31.725 31.700 -0.761 0.000 1.101 19 P HA -0.106 nan 4.420 nan 0.000 0.219 19 P C 0.914 178.084 177.300 -0.218 0.000 1.150 19 P CA 1.619 64.655 63.100 -0.106 0.000 0.814 19 P CB -0.724 30.984 31.700 0.015 0.000 0.787 20 H N -2.704 116.128 119.070 -0.397 0.000 2.566 20 H HA 0.269 4.780 4.556 -0.076 0.000 0.280 20 H C 0.795 175.784 175.328 -0.565 0.000 1.042 20 H CA 0.185 55.653 56.048 -0.967 0.000 1.168 20 H CB -0.354 29.026 29.762 -0.636 0.000 1.340 20 H HN -0.163 nan 8.280 nan 0.000 0.597 21 K N 1.344 121.482 120.400 -0.436 0.000 2.514 21 K HA 0.129 4.400 4.320 -0.082 0.000 0.207 21 K C 0.136 176.816 176.600 0.134 0.000 1.035 21 K CA 0.166 56.141 56.287 -0.519 0.000 1.113 21 K CB 0.485 32.821 32.500 -0.273 0.000 0.846 21 K HN 0.590 nan 8.250 nan 0.000 0.491 22 T N -3.609 111.155 114.554 0.350 0.000 2.849 22 T HA 0.254 4.555 4.350 -0.082 0.000 0.276 22 T C 1.690 176.700 174.700 0.517 0.000 0.971 22 T CA -0.739 61.638 62.100 0.461 0.000 0.949 22 T CB 1.169 70.273 68.868 0.394 0.000 1.093 22 T HN -0.206 nan 8.240 nan 0.000 0.545 23 V N 1.737 121.866 119.914 0.359 0.000 2.287 23 V HA -0.219 3.851 4.120 -0.082 0.000 0.248 23 V C 2.962 179.221 176.094 0.276 0.000 1.053 23 V CA 2.458 64.882 62.300 0.206 0.000 1.027 23 V CB -1.169 30.666 31.823 0.021 0.000 0.646 23 V HN 0.964 nan 8.190 nan 0.000 0.447 24 R N -0.639 120.006 120.500 0.241 0.000 2.285 24 R HA -0.142 4.149 4.340 -0.082 0.000 0.213 24 R C 1.839 178.195 176.300 0.094 0.000 1.068 24 R CA 1.572 57.777 56.100 0.174 0.000 1.004 24 R CB -0.553 29.771 30.300 0.042 0.000 0.873 24 R HN 0.594 nan 8.270 nan 0.000 0.467 25 H N 0.235 119.501 119.070 0.326 0.000 2.553 25 H HA 0.114 4.622 4.556 -0.080 0.000 0.276 25 H C 2.050 177.588 175.328 0.351 0.000 0.979 25 H CA 0.368 56.613 56.048 0.328 0.000 1.268 25 H CB 0.327 30.295 29.762 0.344 0.000 1.450 25 H HN 0.151 nan 8.280 nan 0.000 0.527 26 L N 0.222 121.718 121.223 0.454 0.000 2.046 26 L HA -0.176 4.114 4.340 -0.082 0.000 0.208 26 L C -0.076 176.711 176.870 -0.139 0.000 1.077 26 L CA 1.633 56.491 54.840 0.030 0.000 0.747 26 L CB 0.038 42.077 42.059 -0.034 0.000 0.896 26 L HN 0.197 nan 8.230 nan 0.000 0.432 27 Y N -1.427 118.981 120.300 0.179 0.000 2.541 27 Y HA 0.259 4.760 4.550 -0.082 0.000 0.350 27 Y C -1.866 174.068 175.900 0.057 0.000 1.075 27 Y CA -1.534 56.594 58.100 0.047 0.000 1.302 27 Y CB 0.746 39.111 38.460 -0.159 0.000 1.094 27 Y HN -0.011 nan 8.280 nan 0.000 0.579 28 P HA -0.130 nan 4.420 nan 0.000 0.226 28 P C 1.067 178.412 177.300 0.075 0.000 1.153 28 P CA 1.119 64.277 63.100 0.097 0.000 0.777 28 P CB 0.414 32.155 31.700 0.067 0.000 0.794 29 E N -0.664 119.584 120.200 0.081 0.000 2.511 29 E HA -0.004 4.297 4.350 -0.082 0.000 0.196 29 E C 0.233 176.829 176.600 -0.006 0.000 1.066 29 E CA 0.323 56.750 56.400 0.045 0.000 0.871 29 E CB -0.401 29.335 29.700 0.060 0.000 0.863 29 E HN 0.054 nan 8.360 nan 0.000 0.520 30 S N 2.060 117.742 115.700 -0.030 0.000 2.420 30 S HA 0.303 4.724 4.470 -0.082 0.000 0.313 30 S C -1.941 172.648 174.600 -0.017 0.000 1.079 30 S CA -1.728 56.382 58.200 -0.150 0.000 1.104 30 S CB 1.447 64.328 63.200 -0.532 0.000 0.969 30 S HN -0.196 nan 8.310 nan 0.000 0.471 31 P HA -0.012 nan 4.420 nan 0.000 0.221 31 P C 0.606 177.957 177.300 0.086 0.000 1.150 31 P CA 0.865 63.989 63.100 0.039 0.000 0.800 31 P CB 0.133 31.843 31.700 0.017 0.000 0.787 32 E N -1.851 118.394 120.200 0.075 0.000 2.418 32 E HA -0.062 4.239 4.350 -0.082 0.000 0.197 32 E C 1.094 177.925 176.600 0.384 0.000 1.026 32 E CA 0.797 57.295 56.400 0.164 0.000 0.862 32 E CB -0.627 29.133 29.700 0.100 0.000 0.799 32 E HN 0.259 nan 8.360 nan 0.000 0.518 33 F N -0.518 119.447 119.950 0.024 0.000 2.678 33 F HA 0.390 4.869 4.527 -0.080 0.000 0.291 33 F C 2.020 177.887 175.800 0.111 0.000 1.123 33 F CA -0.212 57.818 58.000 0.050 0.000 1.395 33 F CB -0.520 38.502 39.000 0.036 0.000 1.121 33 F HN 0.013 nan 8.300 nan 0.000 0.592 34 A N -0.014 122.962 122.820 0.261 0.000 1.969 34 A HA -0.168 4.103 4.320 -0.082 0.000 0.218 34 A C 2.089 179.759 177.584 0.143 0.000 1.169 34 A CA 1.570 53.705 52.037 0.164 0.000 0.635 34 A CB -0.614 18.451 19.000 0.109 0.000 0.810 34 A HN 0.337 nan 8.150 nan 0.000 0.445 35 E N -1.036 119.259 120.200 0.158 0.000 2.048 35 E HA -0.159 4.142 4.350 -0.082 0.000 0.202 35 E C 0.258 176.942 176.600 0.141 0.000 1.021 35 E CA 0.892 57.371 56.400 0.133 0.000 0.825 35 E CB -0.244 29.547 29.700 0.153 0.000 0.756 35 E HN 0.544 nan 8.360 nan 0.000 0.454 36 F N 1.309 121.268 119.950 0.014 0.000 2.642 36 F HA -0.013 4.463 4.527 -0.084 0.000 0.371 36 F C -1.864 173.932 175.800 -0.006 0.000 1.120 36 F CA -1.953 56.031 58.000 -0.026 0.000 1.331 36 F CB 0.172 39.105 39.000 -0.111 0.000 1.044 36 F HN -0.080 nan 8.300 nan 0.000 0.594 37 P HA -0.100 nan 4.420 nan 0.000 0.263 37 P C -0.857 176.392 177.300 -0.085 0.000 1.175 37 P CA 0.256 63.150 63.100 -0.345 0.000 0.761 37 P CB 0.363 31.724 31.700 -0.565 0.000 0.794 38 E N 2.868 123.072 120.200 0.005 0.000 1.909 38 E HA 0.164 4.465 4.350 -0.082 0.000 0.253 38 E C -0.331 176.337 176.600 0.114 0.000 1.268 38 E CA 0.216 56.675 56.400 0.099 0.000 0.999 38 E CB -0.786 28.966 29.700 0.086 0.000 1.072 38 E HN 0.193 nan 8.360 nan 0.000 0.428 39 V N 0.738 120.766 119.914 0.190 0.000 3.114 39 V HA 0.484 4.555 4.120 -0.082 0.000 0.308 39 V C -0.260 176.046 176.094 0.354 0.000 1.168 39 V CA -1.364 61.072 62.300 0.227 0.000 1.015 39 V CB 1.319 33.248 31.823 0.177 0.000 1.050 39 V HN 0.306 nan 8.190 nan 0.000 0.433 40 F N 3.599 123.666 119.950 0.196 0.000 2.474 40 F HA 0.522 5.020 4.527 -0.048 0.000 0.375 40 F C 1.045 177.051 175.800 0.343 0.000 1.090 40 F CA 0.096 58.249 58.000 0.255 0.000 1.044 40 F CB -0.495 38.642 39.000 0.230 0.000 1.018 40 F HN 1.004 nan 8.300 nan 0.000 0.560 41 A N 5.079 127.998 122.820 0.165 0.000 2.540 41 A HA 0.142 4.413 4.320 -0.082 0.000 0.239 41 A C 1.466 178.927 177.584 -0.205 0.000 1.061 41 A CA 0.401 52.467 52.037 0.048 0.000 0.758 41 A CB -0.074 18.997 19.000 0.120 0.000 0.991 41 A HN 0.879 nan 8.150 nan 0.000 0.502 42 T N 2.727 117.240 114.554 -0.068 0.000 2.778 42 T HA -0.159 4.141 4.350 -0.082 0.000 0.269 42 T C 1.988 176.513 174.700 -0.292 0.000 1.050 42 T CA 2.071 64.045 62.100 -0.210 0.000 1.137 42 T CB -0.322 68.547 68.868 0.003 0.000 0.860 42 T HN 0.934 nan 8.240 nan 0.000 0.468 43 G N 0.067 108.711 108.800 -0.260 0.000 2.443 43 G HA2 -0.081 3.830 3.960 -0.082 0.000 0.219 43 G HA3 -0.081 3.830 3.960 -0.082 0.000 0.219 43 G C 1.112 175.787 174.900 -0.376 0.000 1.131 43 G CA 0.182 45.100 45.100 -0.304 0.000 0.775 43 G HN 0.445 nan 8.290 nan 0.000 0.547 44 F N -0.186 119.586 119.950 -0.297 0.000 2.416 44 F HA 0.314 4.795 4.527 -0.077 0.000 0.296 44 F C 2.557 178.128 175.800 -0.380 0.000 1.099 44 F CA 0.504 58.321 58.000 -0.304 0.000 1.427 44 F CB -0.188 38.653 39.000 -0.265 0.000 1.079 44 F HN 0.074 nan 8.300 nan 0.000 0.536 45 M N -0.628 118.661 119.600 -0.517 0.000 2.132 45 M HA -0.144 4.287 4.480 -0.082 0.000 0.263 45 M C 2.003 178.225 176.300 -0.130 0.000 1.065 45 M CA 1.357 56.502 55.300 -0.258 0.000 1.122 45 M CB -0.184 32.157 32.600 -0.431 0.000 1.365 45 M HN -0.016 nan 8.290 nan 0.000 0.411 46 V N 0.483 120.281 119.914 -0.194 0.000 2.332 46 V HA -0.224 3.847 4.120 -0.082 0.000 0.248 46 V C 2.553 178.559 176.094 -0.147 0.000 1.055 46 V CA 2.211 64.414 62.300 -0.162 0.000 1.038 46 V CB -1.469 30.265 31.823 -0.148 0.000 0.651 46 V HN 0.732 nan 8.190 nan 0.000 0.450 47 G N -0.688 108.058 108.800 -0.090 0.000 2.408 47 G HA2 -0.227 3.684 3.960 -0.082 0.000 0.217 47 G HA3 -0.227 3.684 3.960 -0.082 0.000 0.217 47 G C 1.550 176.459 174.900 0.015 0.000 1.150 47 G CA 0.952 46.026 45.100 -0.045 0.000 0.776 47 G HN 0.431 nan 8.290 nan 0.000 0.542 48 L N 0.395 121.666 121.223 0.081 0.000 2.083 48 L HA 0.137 4.428 4.340 -0.082 0.000 0.209 48 L C 2.806 179.694 176.870 0.031 0.000 1.083 48 L CA 1.511 56.438 54.840 0.145 0.000 0.752 48 L CB -0.320 41.872 42.059 0.223 0.000 0.899 48 L HN 0.232 nan 8.230 nan 0.000 0.433 49 M N -1.324 118.248 119.600 -0.047 0.000 2.229 49 M HA -0.153 4.278 4.480 -0.082 0.000 0.264 49 M C 1.992 178.115 176.300 -0.295 0.000 1.063 49 M CA 1.449 56.663 55.300 -0.143 0.000 1.114 49 M CB -0.300 32.212 32.600 -0.146 0.000 1.387 49 M HN 0.254 nan 8.290 nan 0.000 0.420 50 E N -0.601 119.402 120.200 -0.328 0.000 2.107 50 E HA -0.196 4.105 4.350 -0.082 0.000 0.191 50 E C 1.758 178.243 176.600 -0.191 0.000 0.982 50 E CA 0.866 57.030 56.400 -0.393 0.000 0.809 50 E CB -0.211 29.291 29.700 -0.331 0.000 0.756 50 E HN 0.582 nan 8.360 nan 0.000 0.459 51 W N 2.123 123.219 121.300 -0.340 0.000 2.342 51 W HA -0.118 4.497 4.660 -0.075 0.000 0.297 51 W C 2.214 178.406 176.519 -0.545 0.000 1.213 51 W CA 1.614 58.740 57.345 -0.365 0.000 1.251 51 W CB -0.620 28.659 29.460 -0.303 0.000 1.136 51 W HN 0.005 nan 8.180 nan 0.000 0.526 52 A N -0.342 122.155 122.820 -0.538 0.000 1.877 52 A HA -0.231 4.039 4.320 -0.082 0.000 0.216 52 A C 2.164 179.343 177.584 -0.675 0.000 1.186 52 A CA 2.078 53.754 52.037 -0.601 0.000 0.620 52 A CB -1.437 17.400 19.000 -0.272 0.000 0.822 52 A HN 0.307 nan 8.150 nan 0.000 0.443 53 C N -1.167 117.713 119.300 -0.699 0.000 2.432 53 C HA 0.003 4.414 4.460 -0.082 0.000 0.280 53 C C 2.710 177.234 174.990 -0.777 0.000 1.353 53 C CA 0.793 59.117 59.018 -1.157 0.000 1.766 53 C CB -1.213 25.714 27.740 -1.354 0.000 1.924 53 C HN 0.449 nan 8.230 nan 0.000 0.509 54 V N 1.164 120.826 119.914 -0.420 0.000 2.307 54 V HA -0.203 3.868 4.120 -0.082 0.000 0.245 54 V C 2.596 178.565 176.094 -0.209 0.000 1.045 54 V CA 1.833 64.011 62.300 -0.203 0.000 1.024 54 V CB -0.608 31.181 31.823 -0.057 0.000 0.651 54 V HN 0.511 nan 8.190 nan 0.000 0.449 55 R N 0.356 120.667 120.500 -0.316 0.000 2.081 55 R HA -0.086 4.205 4.340 -0.082 0.000 0.235 55 R C 2.448 178.413 176.300 -0.559 0.000 1.131 55 R CA 1.406 57.283 56.100 -0.370 0.000 0.960 55 R CB -0.668 29.381 30.300 -0.418 0.000 0.856 55 R HN 0.518 nan 8.270 nan 0.000 0.436 56 A N 2.021 124.309 122.820 -0.885 0.000 1.940 56 A HA -0.181 4.090 4.320 -0.082 0.000 0.219 56 A C 2.150 179.683 177.584 -0.084 0.000 1.176 56 A CA 1.814 53.508 52.037 -0.573 0.000 0.631 56 A CB -0.466 18.293 19.000 -0.400 0.000 0.814 56 A HN 0.468 nan 8.150 nan 0.000 0.446 57 M N -2.493 117.097 119.600 -0.017 0.000 2.371 57 M HA 0.563 4.994 4.480 -0.082 0.000 0.246 57 M C 1.659 178.035 176.300 0.127 0.000 1.103 57 M CA 0.748 56.136 55.300 0.147 0.000 1.010 57 M CB 0.051 32.826 32.600 0.291 0.000 1.457 57 M HN 0.149 nan 8.290 nan 0.000 0.486 58 A N 2.710 125.551 122.820 0.035 0.000 1.884 58 A HA -0.077 4.194 4.320 -0.082 0.000 0.219 58 A C -0.489 177.149 177.584 0.090 0.000 1.197 58 A CA 1.589 53.657 52.037 0.051 0.000 0.637 58 A CB -2.190 16.822 19.000 0.021 0.000 0.827 58 A HN 0.571 nan 8.150 nan 0.000 0.450 59 P HA 0.019 nan 4.420 nan 0.000 0.271 59 P C -0.234 177.167 177.300 0.169 0.000 1.535 59 P CA 0.763 63.928 63.100 0.109 0.000 0.820 59 P CB -0.371 31.389 31.700 0.101 0.000 1.606 60 Y N -0.741 119.578 120.300 0.030 0.000 2.476 60 Y HA 0.261 4.762 4.550 -0.082 0.000 0.261 60 Y C 0.213 176.127 175.900 0.022 0.000 1.077 60 Y CA -0.363 57.754 58.100 0.028 0.000 1.240 60 Y CB 0.424 38.907 38.460 0.039 0.000 1.317 60 Y HN -0.267 nan 8.280 nan 0.000 0.540 61 L N 2.659 123.905 121.223 0.039 0.000 2.397 61 L HA 0.229 4.520 4.340 -0.082 0.000 0.271 61 L C 0.224 177.054 176.870 -0.067 0.000 1.148 61 L CA -0.183 54.642 54.840 -0.026 0.000 0.825 61 L CB 0.561 42.639 42.059 0.031 0.000 1.117 61 L HN 0.150 nan 8.230 nan 0.000 0.456 62 E N 3.213 123.366 120.200 -0.079 0.000 2.280 62 E HA 0.399 4.700 4.350 -0.082 0.000 0.264 62 E C -2.230 174.356 176.600 -0.023 0.000 1.064 62 E CA -1.988 54.381 56.400 -0.052 0.000 0.900 62 E CB 0.120 29.788 29.700 -0.054 0.000 1.123 62 E HN 0.314 nan 8.360 nan 0.000 0.418 63 P HA 0.089 nan 4.420 nan 0.000 0.268 63 P C 0.535 177.830 177.300 -0.009 0.000 1.205 63 P CA 0.630 63.725 63.100 -0.008 0.000 0.771 63 P CB 0.350 32.049 31.700 -0.002 0.000 0.858 64 G N 0.777 109.558 108.800 -0.031 0.000 2.143 64 G HA2 -0.231 3.680 3.960 -0.082 0.000 0.249 64 G HA3 -0.231 3.680 3.960 -0.082 0.000 0.249 64 G C 0.003 174.837 174.900 -0.108 0.000 0.981 64 G CA -0.178 44.875 45.100 -0.078 0.000 0.665 64 G HN 0.563 nan 8.290 nan 0.000 0.528 65 E N -0.668 119.501 120.200 -0.052 0.000 2.232 65 E HA 0.676 4.976 4.350 -0.082 0.000 0.264 65 E C 0.610 177.182 176.600 -0.047 0.000 0.973 65 E CA -0.160 56.217 56.400 -0.039 0.000 0.849 65 E CB 1.769 31.464 29.700 -0.008 0.000 1.198 65 E HN 0.465 nan 8.360 nan 0.000 0.407 66 G N -0.062 108.704 108.800 -0.056 0.000 2.870 66 G HA2 0.542 4.453 3.960 -0.082 0.000 0.299 66 G HA3 0.542 4.453 3.960 -0.082 0.000 0.299 66 G C -1.299 173.559 174.900 -0.069 0.000 1.324 66 G CA -0.494 44.563 45.100 -0.072 0.000 0.808 66 G HN 0.483 nan 8.290 nan 0.000 0.535 67 S N -1.323 114.322 115.700 -0.091 0.000 2.569 67 S HA 0.797 5.218 4.470 -0.082 0.000 0.280 67 S C -1.747 172.774 174.600 -0.132 0.000 1.111 67 S CA -0.700 57.456 58.200 -0.075 0.000 0.887 67 S CB 2.131 65.333 63.200 0.003 0.000 1.095 67 S HN 0.590 nan 8.310 nan 0.000 0.476 68 L N 1.706 122.858 121.223 -0.120 0.000 2.386 68 L HA 0.727 5.018 4.340 -0.082 0.000 0.271 68 L C 0.645 177.497 176.870 -0.030 0.000 0.993 68 L CA -0.207 54.568 54.840 -0.108 0.000 0.819 68 L CB 1.483 43.445 42.059 -0.162 0.000 1.294 68 L HN 1.125 nan 8.230 nan 0.000 0.414 69 G N 0.419 109.239 108.800 0.033 0.000 2.361 69 G HA2 0.414 4.325 3.960 -0.082 0.000 0.260 69 G HA3 0.414 4.325 3.960 -0.082 0.000 0.260 69 G C 0.512 175.435 174.900 0.038 0.000 1.261 69 G CA 0.366 45.522 45.100 0.093 0.000 0.897 69 G HN 0.745 nan 8.290 nan 0.000 0.499 70 T N -1.553 112.982 114.554 -0.033 0.000 3.043 70 T HA 0.621 4.922 4.350 -0.082 0.000 0.272 70 T C 0.400 175.101 174.700 0.001 0.000 0.990 70 T CA 0.444 62.540 62.100 -0.007 0.000 0.897 70 T CB 0.474 69.331 68.868 -0.018 0.000 1.111 70 T HN 1.543 nan 8.240 nan 0.000 0.529 71 A N 0.708 123.532 122.820 0.006 0.000 2.560 71 A HA 0.671 4.942 4.320 -0.082 0.000 0.300 71 A C -2.026 175.644 177.584 0.144 0.000 1.062 71 A CA -0.806 51.258 52.037 0.046 0.000 0.767 71 A CB 0.950 19.959 19.000 0.014 0.000 1.288 71 A HN 0.427 nan 8.150 nan 0.000 0.396 72 I N 1.833 122.491 120.570 0.146 0.000 2.500 72 I HA 0.627 4.748 4.170 -0.082 0.000 0.286 72 I C -1.081 175.088 176.117 0.088 0.000 1.063 72 I CA -0.272 61.130 61.300 0.169 0.000 1.062 72 I CB 1.536 39.611 38.000 0.124 0.000 1.223 72 I HN 0.837 nan 8.210 nan 0.000 0.435 73 C N 8.892 128.244 119.300 0.087 0.000 2.521 73 C HA 0.837 5.248 4.460 -0.082 0.000 0.291 73 C C -0.708 174.315 174.990 0.055 0.000 1.074 73 C CA -0.254 58.799 59.018 0.059 0.000 1.495 73 C CB -0.667 27.106 27.740 0.055 0.000 1.862 73 C HN 0.659 nan 8.230 nan 0.000 0.418 74 V N 3.472 123.410 119.914 0.040 0.000 3.007 74 V HA 0.872 4.943 4.120 -0.082 0.000 0.311 74 V C 0.028 176.147 176.094 0.041 0.000 1.120 74 V CA -0.299 62.023 62.300 0.037 0.000 0.980 74 V CB 1.602 33.434 31.823 0.014 0.000 1.033 74 V HN 0.690 nan 8.190 nan 0.000 0.429 75 T N -0.248 114.340 114.554 0.057 0.000 2.874 75 T HA 0.541 4.842 4.350 -0.082 0.000 0.281 75 T C -0.302 174.480 174.700 0.137 0.000 0.994 75 T CA -0.217 61.932 62.100 0.081 0.000 1.015 75 T CB 0.915 69.826 68.868 0.072 0.000 1.028 75 T HN 1.128 nan 8.240 nan 0.000 0.523 76 H N 0.408 119.491 119.070 0.021 0.000 2.974 76 H HA 0.322 4.826 4.556 -0.086 0.000 0.285 76 H C 0.295 175.640 175.328 0.028 0.000 1.227 76 H CA -0.608 55.456 56.048 0.026 0.000 1.569 76 H CB 0.726 30.496 29.762 0.013 0.000 1.648 76 H HN 0.901 nan 8.280 nan 0.000 0.521 77 T N 0.811 115.433 114.554 0.113 0.000 3.054 77 T HA 0.540 4.841 4.350 -0.082 0.000 0.255 77 T C 0.440 175.130 174.700 -0.016 0.000 1.035 77 T CA 0.095 62.211 62.100 0.026 0.000 0.941 77 T CB 0.645 69.536 68.868 0.038 0.000 1.026 77 T HN 0.426 nan 8.240 nan 0.000 0.533 78 A N 0.534 123.333 122.820 -0.035 0.000 2.589 78 A HA 0.845 5.116 4.320 -0.082 0.000 0.296 78 A C -0.678 176.870 177.584 -0.059 0.000 1.062 78 A CA -0.722 51.289 52.037 -0.043 0.000 0.686 78 A CB 0.965 19.954 19.000 -0.018 0.000 1.282 78 A HN 0.639 nan 8.150 nan 0.000 0.404 79 A N 0.840 123.635 122.820 -0.041 0.000 2.327 79 A HA 0.747 5.018 4.320 -0.082 0.000 0.283 79 A C 0.111 177.740 177.584 0.076 0.000 1.127 79 A CA -0.134 51.908 52.037 0.007 0.000 0.810 79 A CB 0.244 19.242 19.000 -0.003 0.000 1.066 79 A HN 0.920 nan 8.150 nan 0.000 0.492 80 T N 5.046 119.699 114.554 0.164 0.000 2.809 80 T HA 0.579 4.880 4.350 -0.082 0.000 0.284 80 T C -2.718 172.056 174.700 0.123 0.000 0.992 80 T CA -0.880 61.300 62.100 0.133 0.000 0.957 80 T CB 1.488 70.448 68.868 0.154 0.000 0.942 80 T HN 0.571 nan 8.240 nan 0.000 0.439 81 P HA 0.386 nan 4.420 nan 0.000 0.276 81 P C -2.890 174.414 177.300 0.007 0.000 1.244 81 P CA -2.208 60.917 63.100 0.041 0.000 0.801 81 P CB -0.346 31.361 31.700 0.012 0.000 1.006 82 P HA 0.149 nan 4.420 nan 0.000 0.264 82 P C 0.959 178.214 177.300 -0.076 0.000 1.193 82 P CA 1.145 64.213 63.100 -0.052 0.000 0.763 82 P CB -0.107 31.575 31.700 -0.031 0.000 0.810 83 G N 1.440 110.165 108.800 -0.125 0.000 2.428 83 G HA2 -0.168 3.743 3.960 -0.082 0.000 0.199 83 G HA3 -0.168 3.743 3.960 -0.082 0.000 0.199 83 G C -0.347 174.478 174.900 -0.125 0.000 1.005 83 G CA -0.552 44.479 45.100 -0.116 0.000 0.671 83 G HN 0.440 nan 8.290 nan 0.000 0.485 84 L N 2.249 123.399 121.223 -0.121 0.000 2.418 84 L HA 0.613 4.904 4.340 -0.082 0.000 0.265 84 L C 0.770 177.544 176.870 -0.160 0.000 1.143 84 L CA 0.349 55.122 54.840 -0.110 0.000 0.809 84 L CB 1.246 43.262 42.059 -0.071 0.000 1.124 84 L HN 0.120 nan 8.230 nan 0.000 0.456 85 T N 2.101 116.582 114.554 -0.123 0.000 2.728 85 T HA 0.392 4.693 4.350 -0.082 0.000 0.296 85 T C -0.255 174.397 174.700 -0.080 0.000 0.940 85 T CA -0.392 61.629 62.100 -0.133 0.000 1.013 85 T CB 0.608 69.409 68.868 -0.112 0.000 0.912 85 T HN 0.224 nan 8.240 nan 0.000 0.484 86 V N 4.923 124.783 119.914 -0.089 0.000 2.385 86 V HA 0.267 4.338 4.120 -0.082 0.000 0.269 86 V C 0.668 176.779 176.094 0.029 0.000 1.043 86 V CA -0.508 61.783 62.300 -0.015 0.000 0.906 86 V CB 1.099 32.883 31.823 -0.064 0.000 0.995 86 V HN 0.895 nan 8.190 nan 0.000 0.467 87 T N 5.199 119.781 114.554 0.047 0.000 2.744 87 T HA 0.421 4.722 4.350 -0.082 0.000 0.291 87 T C -0.114 174.634 174.700 0.079 0.000 0.957 87 T CA -0.225 61.892 62.100 0.028 0.000 1.002 87 T CB 1.296 70.162 68.868 -0.004 0.000 0.919 87 T HN 0.337 nan 8.240 nan 0.000 0.468 88 V N 4.699 124.669 119.914 0.094 0.000 2.383 88 V HA 0.312 4.383 4.120 -0.082 0.000 0.275 88 V C 0.518 176.668 176.094 0.093 0.000 1.036 88 V CA -0.570 61.795 62.300 0.109 0.000 0.889 88 V CB 1.407 33.302 31.823 0.120 0.000 0.985 88 V HN 0.930 nan 8.190 nan 0.000 0.459 89 T N 5.125 119.732 114.554 0.089 0.000 2.733 89 T HA 0.621 4.921 4.350 -0.082 0.000 0.294 89 T C 0.122 174.900 174.700 0.131 0.000 0.956 89 T CA -0.208 61.949 62.100 0.096 0.000 0.987 89 T CB 1.179 70.095 68.868 0.079 0.000 0.920 89 T HN 0.834 nan 8.240 nan 0.000 0.470 90 A N 3.426 126.354 122.820 0.180 0.000 2.287 90 A HA 0.607 4.878 4.320 -0.082 0.000 0.317 90 A C -0.099 177.720 177.584 0.391 0.000 1.220 90 A CA -0.755 51.416 52.037 0.223 0.000 0.835 90 A CB 0.653 19.645 19.000 -0.013 0.000 1.180 90 A HN 0.814 nan 8.150 nan 0.000 0.500 91 E N 2.944 123.404 120.200 0.434 0.000 2.129 91 E HA 0.397 4.698 4.350 -0.082 0.000 0.268 91 E C -1.153 175.567 176.600 0.200 0.000 0.900 91 E CA -0.791 55.784 56.400 0.291 0.000 0.755 91 E CB 0.991 30.786 29.700 0.158 0.000 1.117 91 E HN 0.636 nan 8.360 nan 0.000 0.410 92 L N 4.894 126.113 121.223 -0.007 0.000 2.534 92 L HA 0.118 4.409 4.340 -0.082 0.000 0.271 92 L C 0.821 177.499 176.870 -0.319 0.000 1.178 92 L CA 0.662 55.210 54.840 -0.487 0.000 0.907 92 L CB 0.644 42.474 42.059 -0.382 0.000 1.164 92 L HN 0.615 nan 8.230 nan 0.000 0.482 93 R N 2.076 122.343 120.500 -0.387 0.000 2.167 93 R HA 0.310 4.601 4.340 -0.082 0.000 0.201 93 R C -0.380 175.791 176.300 -0.216 0.000 1.024 93 R CA 0.859 56.834 56.100 -0.209 0.000 1.053 93 R CB 0.405 30.626 30.300 -0.132 0.000 0.987 93 R HN 0.833 nan 8.270 nan 0.000 0.493 94 S N -1.203 114.313 115.700 -0.307 0.000 2.543 94 S HA 0.497 4.918 4.470 -0.082 0.000 0.273 94 S C -1.261 173.150 174.600 -0.314 0.000 1.152 94 S CA -0.921 57.132 58.200 -0.244 0.000 0.910 94 S CB 2.086 65.187 63.200 -0.165 0.000 1.105 94 S HN -0.141 nan 8.310 nan 0.000 0.465 95 V N 2.527 122.293 119.914 -0.247 0.000 2.327 95 V HA 0.502 4.573 4.120 -0.082 0.000 0.272 95 V C 0.064 176.086 176.094 -0.121 0.000 1.019 95 V CA -0.390 61.763 62.300 -0.244 0.000 0.814 95 V CB 0.528 32.179 31.823 -0.287 0.000 1.040 95 V HN 1.039 nan 8.190 nan 0.000 0.440 96 E N 2.531 122.676 120.200 -0.092 0.000 2.548 96 E HA 0.516 4.817 4.350 -0.082 0.000 0.206 96 E C 1.149 177.744 176.600 -0.008 0.000 1.005 96 E CA 0.638 57.012 56.400 -0.044 0.000 0.951 96 E CB 1.179 30.850 29.700 -0.047 0.000 1.035 96 E HN 0.944 nan 8.360 nan 0.000 0.470 97 G N 0.425 109.237 108.800 0.020 0.000 2.060 97 G HA2 -0.105 3.806 3.960 -0.082 0.000 0.060 97 G HA3 -0.105 3.806 3.960 -0.082 0.000 0.060 97 G C 0.156 175.118 174.900 0.103 0.000 0.724 97 G CA -0.657 44.476 45.100 0.056 0.000 1.129 97 G HN 0.007 nan 8.290 nan 0.000 0.374 98 R N 0.791 121.333 120.500 0.070 0.000 2.310 98 R HA 0.238 4.529 4.340 -0.082 0.000 0.202 98 R C 0.252 176.587 176.300 0.058 0.000 0.933 98 R CA 0.086 56.239 56.100 0.088 0.000 1.054 98 R CB 0.111 30.445 30.300 0.056 0.000 0.985 98 R HN 0.160 nan 8.270 nan 0.000 0.489 99 R N 1.336 121.844 120.500 0.013 0.000 2.295 99 R HA 0.322 4.613 4.340 -0.082 0.000 0.324 99 R C -0.723 175.511 176.300 -0.110 0.000 0.968 99 R CA -0.565 55.514 56.100 -0.035 0.000 0.837 99 R CB 1.553 31.831 30.300 -0.037 0.000 1.133 99 R HN -0.098 nan 8.270 nan 0.000 0.450 100 L N 1.372 122.511 121.223 -0.140 0.000 2.334 100 L HA 0.504 4.794 4.340 -0.082 0.000 0.273 100 L C 0.341 177.044 176.870 -0.278 0.000 1.013 100 L CA -0.506 54.135 54.840 -0.331 0.000 0.816 100 L CB 1.652 43.472 42.059 -0.398 0.000 1.278 100 L HN 0.595 nan 8.230 nan 0.000 0.431 101 S N 2.096 117.533 115.700 -0.438 0.000 2.536 101 S HA 0.729 5.150 4.470 -0.082 0.000 0.287 101 S C -1.657 172.735 174.600 -0.346 0.000 1.101 101 S CA -0.566 57.498 58.200 -0.225 0.000 0.950 101 S CB 1.461 64.573 63.200 -0.147 0.000 1.056 101 S HN 0.507 nan 8.310 nan 0.000 0.481 102 W N 2.381 123.668 121.300 -0.022 0.000 2.844 102 W HA 0.457 5.070 4.660 -0.078 0.000 0.340 102 W C -0.123 176.419 176.519 0.037 0.000 1.093 102 W CA -0.879 56.477 57.345 0.018 0.000 1.212 102 W CB 2.170 31.664 29.460 0.057 0.000 1.422 102 W HN 0.732 nan 8.180 nan 0.000 0.515 103 R N 1.901 122.557 120.500 0.260 0.000 2.207 103 R HA 0.452 4.743 4.340 -0.082 0.000 0.334 103 R C -0.912 175.522 176.300 0.222 0.000 1.013 103 R CA -0.088 56.125 56.100 0.189 0.000 0.858 103 R CB 0.583 30.955 30.300 0.120 0.000 1.094 103 R HN 0.243 nan 8.270 nan 0.000 0.457 104 V N 1.605 121.625 119.914 0.176 0.000 2.881 104 V HA 0.920 4.991 4.120 -0.082 0.000 0.316 104 V C -0.567 175.588 176.094 0.101 0.000 1.070 104 V CA -0.444 61.934 62.300 0.130 0.000 0.976 104 V CB 1.817 33.690 31.823 0.082 0.000 1.038 104 V HN 0.955 nan 8.190 nan 0.000 0.446 105 S N 0.721 116.477 115.700 0.093 0.000 2.552 105 S HA 0.927 5.348 4.470 -0.082 0.000 0.272 105 S C -0.734 173.926 174.600 0.101 0.000 1.150 105 S CA -0.218 58.037 58.200 0.092 0.000 0.849 105 S CB 1.387 64.645 63.200 0.097 0.000 1.113 105 S HN 2.387 nan 8.310 nan 0.000 0.458 106 A N 1.520 124.406 122.820 0.111 0.000 2.475 106 A HA 0.853 5.124 4.320 -0.082 0.000 0.301 106 A C -1.346 176.327 177.584 0.149 0.000 1.059 106 A CA -0.530 51.588 52.037 0.135 0.000 0.710 106 A CB 1.482 20.570 19.000 0.147 0.000 1.288 106 A HN 0.949 nan 8.150 nan 0.000 0.408 107 H N 1.056 120.165 119.070 0.066 0.000 2.717 107 H HA 0.345 4.844 4.556 -0.094 0.000 0.366 107 H C -0.945 174.402 175.328 0.033 0.000 1.132 107 H CA -0.209 55.869 56.048 0.050 0.000 1.180 107 H CB 2.264 32.043 29.762 0.028 0.000 1.678 107 H HN 0.807 nan 8.280 nan 0.000 0.537 108 D N 1.747 122.229 120.400 0.136 0.000 2.395 108 D HA 0.154 4.745 4.640 -0.082 0.000 0.213 108 D C 1.353 177.738 176.300 0.141 0.000 1.110 108 D CA 0.551 54.609 54.000 0.097 0.000 0.835 108 D CB 0.568 41.386 40.800 0.031 0.000 0.965 108 D HN 0.887 nan 8.370 nan 0.000 0.505 109 G N -0.610 108.414 108.800 0.373 0.000 2.259 109 G HA2 -0.298 3.613 3.960 -0.082 0.000 0.217 109 G HA3 -0.298 3.613 3.960 -0.082 0.000 0.217 109 G C 0.828 175.868 174.900 0.233 0.000 1.001 109 G CA 0.212 45.436 45.100 0.206 0.000 0.627 109 G HN 0.313 nan 8.290 nan 0.000 0.501 110 V N 0.298 120.341 119.914 0.216 0.000 2.948 110 V HA 0.319 4.390 4.120 -0.082 0.000 0.234 110 V C 0.413 176.549 176.094 0.070 0.000 1.205 110 V CA 1.433 63.813 62.300 0.135 0.000 1.234 110 V CB 0.540 32.389 31.823 0.045 0.000 1.020 110 V HN 0.345 nan 8.190 nan 0.000 0.491 111 D N 0.224 120.522 120.400 -0.170 0.000 2.433 111 D HA 0.431 5.021 4.640 -0.082 0.000 0.236 111 D C -0.703 175.086 176.300 -0.851 0.000 1.026 111 D CA -0.471 53.322 54.000 -0.345 0.000 0.884 111 D CB 2.261 42.975 40.800 -0.143 0.000 1.384 111 D HN 0.073 nan 8.370 nan 0.000 0.477 112 E N 0.718 120.538 120.200 -0.633 0.000 2.366 112 E HA 0.101 4.401 4.350 -0.082 0.000 0.266 112 E C 0.886 177.405 176.600 -0.134 0.000 1.015 112 E CA 0.066 56.263 56.400 -0.338 0.000 0.906 112 E CB 0.447 30.106 29.700 -0.068 0.000 0.979 112 E HN 0.494 nan 8.360 nan 0.000 0.443 113 I N 1.027 121.579 120.570 -0.029 0.000 4.070 113 I HA 0.506 4.627 4.170 -0.082 0.000 0.328 113 I C 0.703 176.942 176.117 0.203 0.000 1.298 113 I CA -0.003 61.362 61.300 0.107 0.000 1.173 113 I CB 0.569 38.689 38.000 0.200 0.000 1.051 113 I HN 0.422 nan 8.210 nan 0.000 0.409 114 G N 0.800 109.676 108.800 0.126 0.000 2.377 114 G HA2 0.462 4.373 3.960 -0.082 0.000 0.297 114 G HA3 0.462 4.373 3.960 -0.082 0.000 0.297 114 G C -1.280 173.667 174.900 0.079 0.000 1.547 114 G CA 0.079 45.248 45.100 0.114 0.000 0.833 114 G HN 0.501 nan 8.290 nan 0.000 0.583 115 S N -1.024 114.717 115.700 0.068 0.000 2.611 115 S HA 1.023 5.444 4.470 -0.082 0.000 0.268 115 S C 0.143 174.781 174.600 0.063 0.000 1.156 115 S CA 0.384 58.624 58.200 0.067 0.000 0.817 115 S CB 1.589 64.831 63.200 0.070 0.000 1.122 115 S HN 2.783 nan 8.310 nan 0.000 0.466 116 G N 0.426 109.270 108.800 0.072 0.000 2.534 116 G HA2 0.502 4.413 3.960 -0.082 0.000 0.142 116 G HA3 0.502 4.413 3.960 -0.082 0.000 0.142 116 G C -0.633 174.324 174.900 0.097 0.000 1.178 116 G CA 0.378 45.522 45.100 0.073 0.000 1.037 116 G HN 1.968 nan 8.290 nan 0.000 0.474 117 T N -2.723 111.896 114.554 0.108 0.000 2.901 117 T HA 0.737 5.038 4.350 -0.082 0.000 0.293 117 T C -1.141 173.687 174.700 0.214 0.000 1.084 117 T CA -0.387 61.801 62.100 0.147 0.000 1.008 117 T CB 2.416 71.345 68.868 0.102 0.000 1.170 117 T HN 1.563 nan 8.240 nan 0.000 0.509 118 H N -0.448 118.701 119.070 0.133 0.000 3.026 118 H HA 0.641 5.149 4.556 -0.080 0.000 0.352 118 H C -1.599 173.847 175.328 0.197 0.000 1.090 118 H CA -0.355 55.768 56.048 0.126 0.000 1.268 118 H CB 1.792 31.605 29.762 0.084 0.000 1.816 118 H HN 0.697 nan 8.280 nan 0.000 0.518 119 E N 2.838 122.806 120.200 -0.386 0.000 2.227 119 E HA 0.590 4.891 4.350 -0.082 0.000 0.268 119 E C -0.622 175.738 176.600 -0.401 0.000 0.907 119 E CA -0.839 55.403 56.400 -0.264 0.000 0.786 119 E CB 1.690 31.324 29.700 -0.110 0.000 1.191 119 E HN 0.508 nan 8.360 nan 0.000 0.411 120 R N 0.780 121.198 120.500 -0.137 0.000 2.744 120 R HA 0.837 5.128 4.340 -0.082 0.000 0.279 120 R C -1.307 174.986 176.300 -0.011 0.000 0.977 120 R CA -1.257 54.807 56.100 -0.060 0.000 0.906 120 R CB 2.182 32.531 30.300 0.082 0.000 1.197 120 R HN 0.482 nan 8.270 nan 0.000 0.463 121 A N 2.201 125.012 122.820 -0.015 0.000 2.304 121 A HA 0.450 4.721 4.320 -0.082 0.000 0.314 121 A C -0.133 177.452 177.584 0.002 0.000 1.187 121 A CA -0.662 51.373 52.037 -0.003 0.000 0.810 121 A CB 1.213 20.206 19.000 -0.012 0.000 1.183 121 A HN 0.426 nan 8.150 nan 0.000 0.487 122 V N 3.555 123.496 119.914 0.045 0.000 2.673 122 V HA 0.206 4.277 4.120 -0.082 0.000 0.303 122 V C 0.296 176.397 176.094 0.011 0.000 1.046 122 V CA 0.896 63.227 62.300 0.052 0.000 1.126 122 V CB 0.132 32.022 31.823 0.113 0.000 0.934 122 V HN 0.733 nan 8.190 nan 0.000 0.487 123 I N 1.264 121.819 120.570 -0.024 0.000 2.828 123 I HA 0.558 4.679 4.170 -0.082 0.000 0.302 123 I C -0.457 175.684 176.117 0.041 0.000 1.101 123 I CA -1.198 60.091 61.300 -0.019 0.000 1.031 123 I CB 1.894 39.785 38.000 -0.181 0.000 1.231 123 I HN 0.544 nan 8.210 nan 0.000 0.427 124 H N 3.592 122.672 119.070 0.017 0.000 2.878 124 H HA 0.291 4.798 4.556 -0.082 0.000 0.290 124 H C 0.365 175.742 175.328 0.081 0.000 1.065 124 H CA -0.202 55.870 56.048 0.039 0.000 1.477 124 H CB 1.095 30.886 29.762 0.048 0.000 1.484 124 H HN 0.648 nan 8.280 nan 0.000 0.504 125 L N 4.034 125.084 121.223 -0.288 0.000 1.989 125 L HA -0.143 4.148 4.340 -0.082 0.000 0.211 125 L C 1.991 178.824 176.870 -0.061 0.000 1.071 125 L CA 1.605 56.369 54.840 -0.126 0.000 0.749 125 L CB -0.778 41.198 42.059 -0.137 0.000 0.890 125 L HN 0.709 nan 8.230 nan 0.000 0.431 126 E N -0.336 119.686 120.200 -0.298 0.000 2.031 126 E HA -0.235 4.066 4.350 -0.082 0.000 0.193 126 E C 2.287 178.974 176.600 0.145 0.000 0.994 126 E CA 1.268 57.642 56.400 -0.043 0.000 0.800 126 E CB -0.243 29.460 29.700 0.005 0.000 0.752 126 E HN 0.300 nan 8.360 nan 0.000 0.447 127 K N -0.728 119.911 120.400 0.398 0.000 2.103 127 K HA -0.173 4.098 4.320 -0.082 0.000 0.207 127 K C 2.102 178.821 176.600 0.198 0.000 1.048 127 K CA 1.315 57.779 56.287 0.295 0.000 0.930 127 K CB -0.308 32.386 32.500 0.324 0.000 0.716 127 K HN 0.125 nan 8.250 nan 0.000 0.444 128 F N 1.722 121.722 119.950 0.084 0.000 2.128 128 F HA -0.132 4.346 4.527 -0.081 0.000 0.295 128 F C 1.737 177.549 175.800 0.020 0.000 1.100 128 F CA 1.362 59.386 58.000 0.041 0.000 1.260 128 F CB -0.289 38.728 39.000 0.027 0.000 1.009 128 F HN 0.080 nan 8.300 nan 0.000 0.476 129 N N 1.035 119.727 118.700 -0.013 0.000 2.149 129 N HA -0.174 4.517 4.740 -0.082 0.000 0.188 129 N C 2.020 177.446 175.510 -0.140 0.000 1.019 129 N CA 1.411 54.390 53.050 -0.119 0.000 0.857 129 N CB -0.763 37.732 38.487 0.014 0.000 0.997 129 N HN 0.457 nan 8.380 nan 0.000 0.426 130 A N 1.715 124.496 122.820 -0.064 0.000 1.877 130 A HA -0.128 4.143 4.320 -0.082 0.000 0.216 130 A C 2.160 179.692 177.584 -0.087 0.000 1.186 130 A CA 1.293 53.301 52.037 -0.047 0.000 0.620 130 A CB -0.357 18.647 19.000 0.006 0.000 0.822 130 A HN 0.218 nan 8.150 nan 0.000 0.443 131 K N -0.445 119.884 120.400 -0.117 0.000 2.097 131 K HA -0.067 4.204 4.320 -0.082 0.000 0.206 131 K C 1.881 178.363 176.600 -0.198 0.000 1.049 131 K CA 1.349 57.556 56.287 -0.134 0.000 0.933 131 K CB -0.324 32.105 32.500 -0.119 0.000 0.717 131 K HN 0.332 nan 8.250 nan 0.000 0.442 132 V N 1.155 120.874 119.914 -0.326 0.000 2.307 132 V HA -0.199 3.872 4.120 -0.082 0.000 0.245 132 V C 2.061 178.055 176.094 -0.167 0.000 1.045 132 V CA 1.576 63.691 62.300 -0.308 0.000 1.024 132 V CB -0.375 31.182 31.823 -0.442 0.000 0.651 132 V HN 0.258 nan 8.190 nan 0.000 0.449 133 R N -0.472 119.948 120.500 -0.134 0.000 2.285 133 R HA -0.093 4.198 4.340 -0.082 0.000 0.213 133 R C 2.190 178.451 176.300 -0.064 0.000 1.068 133 R CA 0.673 56.724 56.100 -0.081 0.000 1.004 133 R CB -0.183 30.080 30.300 -0.061 0.000 0.873 133 R HN 0.593 nan 8.270 nan 0.000 0.467 134 Q N -0.014 119.744 119.800 -0.071 0.000 2.436 134 Q HA -0.072 4.219 4.340 -0.082 0.000 0.209 134 Q C 1.200 177.170 176.000 -0.050 0.000 0.965 134 Q CA 1.010 56.782 55.803 -0.052 0.000 0.910 134 Q CB 0.334 29.042 28.738 -0.050 0.000 0.980 134 Q HN 0.226 nan 8.270 nan 0.000 0.491 135 K N -0.673 119.689 120.400 -0.063 0.000 2.367 135 K HA 0.101 4.372 4.320 -0.082 0.000 0.195 135 K C 0.073 176.647 176.600 -0.044 0.000 1.060 135 K CA 0.174 56.429 56.287 -0.052 0.000 1.022 135 K CB 0.956 33.419 32.500 -0.063 0.000 0.894 135 K HN 0.009 nan 8.250 nan 0.000 0.540 136 T N 3.583 118.108 114.554 -0.048 0.000 2.870 136 T HA 0.165 4.466 4.350 -0.082 0.000 0.300 136 T C -1.972 172.711 174.700 -0.028 0.000 0.989 136 T CA -1.119 60.958 62.100 -0.038 0.000 1.139 136 T CB 0.813 69.657 68.868 -0.040 0.000 0.920 136 T HN 0.008 nan 8.240 nan 0.000 0.537 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.090 63.100 -0.018 0.000 0.800 137 P CB 0.000 31.691 31.700 -0.015 0.000 0.726