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 2tun_1_F DATA FIRST_RESID 7 DATA SEQUENCE TPSDKPVAHV VANPQAEGQL QWLNRRANAL LANGVELRDN QLVVPSEGLY DATA SEQUENCE LIYSQVLFKG QGcPSTHVLL THTISRIVVS YQTKVNLLSA IKSPcQRETP DATA SEQUENCE EGAEAKPWYE PIYLGGVFQL EKGDRLSAEI NRPDYLLFAE SGQVYFGIIA DATA SEQUENCE L 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 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.699 174.700 -0.001 0.000 1.109 7 T CA 0.000 62.101 62.100 0.002 0.000 1.349 7 T CB 0.000 68.869 68.868 0.001 0.000 0.612 8 P HA 0.467 nan 4.420 nan 0.000 0.274 8 P C -0.499 176.796 177.300 -0.008 0.000 1.256 8 P CA 0.319 63.414 63.100 -0.007 0.000 0.795 8 P CB 0.287 31.982 31.700 -0.009 0.000 1.038 9 S N -0.693 115.001 115.700 -0.010 0.000 4.467 9 S HA -0.220 4.250 4.470 -0.000 0.000 0.744 9 S C 0.160 174.754 174.600 -0.011 0.000 1.090 9 S CA 0.093 58.285 58.200 -0.012 0.000 1.206 9 S CB -1.444 61.746 63.200 -0.018 0.000 2.171 9 S HN 0.730 nan 8.310 nan 0.000 0.336 10 D N 2.325 122.720 120.400 -0.009 0.000 2.359 10 D HA 0.216 4.856 4.640 -0.000 0.000 0.273 10 D C 0.133 176.425 176.300 -0.014 0.000 1.362 10 D CA 0.364 54.361 54.000 -0.005 0.000 1.010 10 D CB 0.142 40.942 40.800 -0.001 0.000 1.090 10 D HN 0.584 nan 8.370 nan 0.000 0.521 11 K N 3.928 124.320 120.400 -0.014 0.000 2.471 11 K HA 0.415 4.735 4.320 -0.000 0.000 0.252 11 K C -2.690 173.903 176.600 -0.013 0.000 0.938 11 K CA -2.027 54.242 56.287 -0.030 0.000 0.796 11 K CB 2.003 34.482 32.500 -0.035 0.000 1.161 11 K HN 0.034 nan 8.250 nan 0.000 0.425 12 P HA 0.034 nan 4.420 nan 0.000 0.263 12 P C -1.010 176.324 177.300 0.057 0.000 1.601 12 P CA -0.249 62.887 63.100 0.061 0.000 1.161 12 P CB 0.506 32.293 31.700 0.146 0.000 1.730 13 V N 2.413 122.354 119.914 0.045 0.000 2.715 13 V HA 0.886 5.006 4.120 -0.000 0.000 0.310 13 V C -1.036 175.072 176.094 0.024 0.000 1.054 13 V CA -0.952 61.370 62.300 0.037 0.000 0.928 13 V CB 1.904 33.742 31.823 0.025 0.000 1.007 13 V HN 0.486 nan 8.190 nan 0.000 0.437 14 A N 4.589 127.406 122.820 -0.005 0.000 2.513 14 A HA 0.704 5.024 4.320 -0.000 0.000 0.296 14 A C -1.399 176.125 177.584 -0.101 0.000 1.052 14 A CA -0.424 51.572 52.037 -0.068 0.000 0.714 14 A CB 1.327 20.239 19.000 -0.147 0.000 1.279 14 A HN 1.191 nan 8.150 nan 0.000 0.397 15 H N 1.851 120.828 119.070 -0.156 0.000 3.240 15 H HA 0.588 5.144 4.556 -0.000 0.000 0.326 15 H C -2.309 172.954 175.328 -0.108 0.000 1.015 15 H CA -0.257 55.704 56.048 -0.145 0.000 1.504 15 H CB 1.511 31.266 29.762 -0.013 0.000 1.754 15 H HN 0.800 nan 8.280 nan 0.000 0.505 16 V N 6.184 125.773 119.914 -0.541 0.000 2.876 16 V HA 0.540 4.660 4.120 -0.000 0.000 0.312 16 V C -0.832 175.114 176.094 -0.248 0.000 1.085 16 V CA -0.433 61.693 62.300 -0.289 0.000 0.945 16 V CB 2.184 33.929 31.823 -0.130 0.000 1.017 16 V HN 0.504 nan 8.190 nan 0.000 0.428 17 V N 4.419 124.354 119.914 0.034 0.000 3.438 17 V HA 0.865 4.985 4.120 -0.000 0.000 0.298 17 V C 0.796 177.192 176.094 0.503 0.000 1.148 17 V CA -0.026 62.421 62.300 0.244 0.000 0.994 17 V CB 1.334 33.269 31.823 0.187 0.000 1.236 17 V HN 1.148 nan 8.190 nan 0.000 0.455 18 A N 0.193 123.258 122.820 0.409 0.000 2.239 18 A HA 0.476 4.796 4.320 -0.000 0.000 0.303 18 A C 0.018 177.680 177.584 0.131 0.000 1.114 18 A CA -0.527 51.653 52.037 0.239 0.000 0.871 18 A CB 0.248 19.305 19.000 0.094 0.000 1.201 18 A HN 0.741 nan 8.150 nan 0.000 0.506 19 N N 0.063 118.781 118.700 0.030 0.000 2.558 19 N HA 0.328 5.068 4.740 -0.000 0.000 0.242 19 N C -2.237 173.288 175.510 0.024 0.000 0.979 19 N CA -1.451 51.613 53.050 0.023 0.000 0.931 19 N CB 1.441 39.922 38.487 -0.010 0.000 1.122 19 N HN 0.181 nan 8.380 nan 0.000 0.508 20 P HA 0.047 nan 4.420 nan 0.000 0.231 20 P C 0.190 177.521 177.300 0.052 0.000 1.168 20 P CA 0.746 63.896 63.100 0.084 0.000 0.779 20 P CB 0.509 32.266 31.700 0.095 0.000 0.844 21 Q N 0.104 119.920 119.800 0.026 0.000 2.259 21 Q HA 0.444 4.784 4.340 -0.000 0.000 0.228 21 Q C -0.093 175.908 176.000 0.001 0.000 0.909 21 Q CA -0.017 55.790 55.803 0.006 0.000 0.948 21 Q CB -0.648 28.092 28.738 0.004 0.000 1.041 21 Q HN 0.094 nan 8.270 nan 0.000 0.445 22 A N -0.345 122.479 122.820 0.008 0.000 2.686 22 A HA 0.258 4.578 4.320 -0.000 0.000 0.299 22 A C 0.181 177.770 177.584 0.008 0.000 1.151 22 A CA -0.628 51.406 52.037 -0.004 0.000 0.851 22 A CB 0.398 19.383 19.000 -0.025 0.000 1.448 22 A HN 0.258 nan 8.150 nan 0.000 0.404 23 E N 1.488 121.705 120.200 0.029 0.000 2.114 23 E HA -0.160 4.190 4.350 -0.000 0.000 0.199 23 E C 1.121 177.727 176.600 0.010 0.000 1.008 23 E CA 1.613 58.048 56.400 0.057 0.000 0.810 23 E CB 0.179 29.909 29.700 0.050 0.000 0.739 23 E HN 0.724 nan 8.360 nan 0.000 0.456 24 G N 0.158 108.947 108.800 -0.019 0.000 2.788 24 G HA2 0.393 4.353 3.960 -0.000 0.000 0.327 24 G HA3 0.393 4.353 3.960 -0.000 0.000 0.327 24 G C -0.670 174.194 174.900 -0.060 0.000 1.249 24 G CA -0.296 44.777 45.100 -0.044 0.000 1.063 24 G HN -0.075 nan 8.290 nan 0.000 0.497 25 Q N 1.351 121.100 119.800 -0.085 0.000 2.694 25 Q HA 0.629 4.968 4.340 -0.000 0.000 0.353 25 Q C -1.512 174.378 176.000 -0.183 0.000 0.704 25 Q CA -0.567 55.164 55.803 -0.119 0.000 0.917 25 Q CB 0.730 29.404 28.738 -0.107 0.000 1.208 25 Q HN 0.641 nan 8.270 nan 0.000 0.503 26 L N 0.754 121.817 121.223 -0.266 0.000 3.449 26 L HA 0.356 4.696 4.340 -0.000 0.000 0.369 26 L C -1.537 174.941 176.870 -0.654 0.000 1.320 26 L CA 0.305 54.875 54.840 -0.450 0.000 0.963 26 L CB 0.480 42.335 42.059 -0.340 0.000 1.294 26 L HN 0.582 nan 8.230 nan 0.000 0.587 27 Q N 0.536 120.057 119.800 -0.465 0.000 2.274 27 Q HA 0.310 4.650 4.340 -0.000 0.000 0.256 27 Q C -1.270 174.552 176.000 -0.297 0.000 0.927 27 Q CA -0.486 55.105 55.803 -0.353 0.000 0.939 27 Q CB 0.665 29.317 28.738 -0.144 0.000 1.201 27 Q HN 0.440 nan 8.270 nan 0.000 0.426 28 W N 4.685 125.994 121.300 0.015 0.000 2.322 28 W HA 0.288 4.948 4.660 -0.000 0.000 0.307 28 W C -0.252 176.289 176.519 0.035 0.000 1.220 28 W CA -0.835 56.532 57.345 0.038 0.000 1.210 28 W CB 0.743 30.250 29.460 0.078 0.000 1.223 28 W HN 0.303 nan 8.180 nan 0.000 0.511 29 L N 5.392 126.783 121.223 0.280 0.000 2.305 29 L HA 0.367 4.707 4.340 -0.000 0.000 0.284 29 L C -0.537 176.416 176.870 0.139 0.000 1.013 29 L CA -0.563 54.375 54.840 0.163 0.000 0.819 29 L CB 0.941 43.072 42.059 0.119 0.000 1.227 29 L HN 0.490 nan 8.230 nan 0.000 0.417 30 N N 4.438 123.204 118.700 0.111 0.000 2.524 30 N HA 0.354 5.094 4.740 -0.000 0.000 0.283 30 N C -0.325 175.226 175.510 0.069 0.000 1.142 30 N CA 0.099 53.198 53.050 0.082 0.000 0.984 30 N CB 0.693 39.222 38.487 0.071 0.000 1.155 30 N HN 0.565 nan 8.380 nan 0.000 0.467 31 R N -0.118 120.419 120.500 0.062 0.000 3.155 31 R HA -0.123 4.217 4.340 -0.000 0.000 0.267 31 R C -0.569 175.765 176.300 0.057 0.000 1.078 31 R CA 0.366 56.498 56.100 0.053 0.000 0.712 31 R CB -1.229 29.098 30.300 0.045 0.000 1.287 31 R HN 0.654 nan 8.270 nan 0.000 0.395 32 R N -0.953 119.587 120.500 0.067 0.000 3.029 32 R HA 0.638 4.978 4.340 -0.000 0.000 0.239 32 R C 1.331 177.672 176.300 0.068 0.000 1.351 32 R CA -0.187 55.956 56.100 0.072 0.000 1.052 32 R CB 0.394 30.748 30.300 0.090 0.000 1.354 32 R HN 0.128 nan 8.270 nan 0.000 0.499 33 A N 1.043 123.904 122.820 0.069 0.000 1.882 33 A HA -0.227 4.092 4.320 -0.000 0.000 0.220 33 A C 0.867 178.485 177.584 0.058 0.000 1.253 33 A CA 1.991 54.063 52.037 0.059 0.000 0.664 33 A CB -0.441 18.596 19.000 0.062 0.000 0.838 33 A HN 0.636 nan 8.150 nan 0.000 0.460 34 N N -0.672 118.081 118.700 0.088 0.000 2.716 34 N HA 0.454 5.193 4.740 -0.000 0.000 0.253 34 N C -1.288 174.331 175.510 0.182 0.000 1.170 34 N CA 0.444 53.548 53.050 0.090 0.000 0.807 34 N CB 1.115 39.618 38.487 0.027 0.000 1.183 34 N HN 0.378 nan 8.380 nan 0.000 0.524 35 A N 4.382 127.274 122.820 0.120 0.000 2.412 35 A HA 0.330 4.650 4.320 -0.000 0.000 0.334 35 A C 0.462 178.097 177.584 0.084 0.000 1.419 35 A CA -0.466 51.637 52.037 0.109 0.000 0.930 35 A CB 0.155 19.201 19.000 0.077 0.000 1.149 35 A HN 0.587 nan 8.150 nan 0.000 0.515 36 L N 2.822 124.109 121.223 0.107 0.000 2.779 36 L HA 0.131 4.471 4.340 -0.000 0.000 0.239 36 L C 0.300 177.194 176.870 0.041 0.000 1.245 36 L CA 0.370 55.251 54.840 0.068 0.000 1.064 36 L CB -0.457 41.652 42.059 0.083 0.000 1.350 36 L HN 0.715 nan 8.230 nan 0.000 0.455 37 L N 1.259 122.500 121.223 0.030 0.000 2.395 37 L HA 0.415 4.755 4.340 -0.000 0.000 0.268 37 L C 0.275 177.159 176.870 0.024 0.000 1.223 37 L CA 0.193 55.043 54.840 0.016 0.000 1.093 37 L CB -0.092 41.975 42.059 0.014 0.000 1.349 37 L HN 0.234 nan 8.230 nan 0.000 0.427 38 A N 2.489 125.323 122.820 0.024 0.000 2.535 38 A HA 0.572 4.892 4.320 -0.000 0.000 0.296 38 A C 0.614 178.213 177.584 0.026 0.000 1.248 38 A CA -0.315 51.737 52.037 0.024 0.000 0.686 38 A CB 0.736 19.748 19.000 0.021 0.000 1.315 38 A HN 0.370 nan 8.150 nan 0.000 0.460 39 N N -1.688 117.025 118.700 0.023 0.000 2.717 39 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 39 N C 0.744 176.273 175.510 0.031 0.000 1.099 39 N CA 3.461 56.524 53.050 0.022 0.000 0.843 39 N CB -0.897 37.599 38.487 0.016 0.000 1.155 39 N HN 1.985 nan 8.380 nan 0.000 0.580 40 G N -2.881 105.941 108.800 0.038 0.000 3.511 40 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.218 40 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.218 40 G C -0.046 174.887 174.900 0.055 0.000 1.001 40 G CA 0.125 45.254 45.100 0.048 0.000 0.877 40 G HN 0.929 nan 8.290 nan 0.000 0.450 41 V N -0.002 119.948 119.914 0.059 0.000 3.051 41 V HA 0.751 4.870 4.120 -0.000 0.000 0.306 41 V C 0.036 176.150 176.094 0.033 0.000 1.083 41 V CA 0.177 62.507 62.300 0.051 0.000 1.104 41 V CB 1.735 33.589 31.823 0.051 0.000 1.027 41 V HN 0.527 nan 8.190 nan 0.000 0.483 42 E N 1.702 121.918 120.200 0.027 0.000 2.410 42 E HA 0.733 5.083 4.350 -0.000 0.000 0.269 42 E C -1.951 174.671 176.600 0.037 0.000 0.937 42 E CA -1.187 55.231 56.400 0.030 0.000 0.793 42 E CB 2.329 32.045 29.700 0.028 0.000 1.314 42 E HN 0.793 nan 8.360 nan 0.000 0.447 43 L N 2.058 123.310 121.223 0.048 0.000 2.528 43 L HA 0.481 4.821 4.340 -0.000 0.000 0.267 43 L C -0.496 176.416 176.870 0.070 0.000 0.961 43 L CA -0.020 54.863 54.840 0.073 0.000 0.866 43 L CB 1.330 43.438 42.059 0.082 0.000 1.248 43 L HN 0.653 nan 8.230 nan 0.000 0.404 44 R N 1.606 122.151 120.500 0.074 0.000 2.350 44 R HA 0.353 4.693 4.340 -0.000 0.000 0.116 44 R C -0.663 175.674 176.300 0.063 0.000 1.612 44 R CA -0.629 55.505 56.100 0.058 0.000 1.379 44 R CB 0.080 30.405 30.300 0.042 0.000 1.174 44 R HN 0.426 nan 8.270 nan 0.000 0.442 45 D N 2.047 122.478 120.400 0.052 0.000 2.671 45 D HA 0.090 4.730 4.640 -0.000 0.000 0.228 45 D C -0.325 176.009 176.300 0.058 0.000 1.102 45 D CA 0.396 54.421 54.000 0.041 0.000 1.044 45 D CB -0.556 40.259 40.800 0.025 0.000 1.113 45 D HN 0.328 nan 8.370 nan 0.000 0.480 46 N N 0.843 119.596 118.700 0.089 0.000 2.732 46 N HA -0.264 4.476 4.740 -0.000 0.000 0.250 46 N C -0.859 174.787 175.510 0.227 0.000 1.097 46 N CA 1.007 54.147 53.050 0.150 0.000 0.812 46 N CB -0.511 37.996 38.487 0.033 0.000 1.148 46 N HN 0.445 nan 8.380 nan 0.000 0.572 47 Q N -0.181 119.719 119.800 0.167 0.000 2.337 47 Q HA 0.438 4.778 4.340 -0.000 0.000 0.266 47 Q C -0.945 175.150 176.000 0.158 0.000 1.023 47 Q CA -0.923 54.972 55.803 0.153 0.000 0.829 47 Q CB 1.690 30.477 28.738 0.082 0.000 1.306 47 Q HN 0.107 nan 8.270 nan 0.000 0.449 48 L N 3.879 125.226 121.223 0.207 0.000 2.283 48 L HA 0.302 4.642 4.340 -0.000 0.000 0.287 48 L C -0.962 175.941 176.870 0.055 0.000 1.073 48 L CA -0.110 54.805 54.840 0.125 0.000 0.822 48 L CB 1.044 43.164 42.059 0.103 0.000 1.186 48 L HN 0.462 nan 8.230 nan 0.000 0.436 49 V N 6.465 126.396 119.914 0.029 0.000 2.455 49 V HA 0.159 4.279 4.120 -0.000 0.000 0.273 49 V C 0.386 176.461 176.094 -0.030 0.000 1.045 49 V CA -0.658 61.643 62.300 0.002 0.000 0.976 49 V CB 1.379 33.212 31.823 0.016 0.000 0.993 49 V HN 0.450 nan 8.190 nan 0.000 0.475 50 V N 9.271 129.134 119.914 -0.085 0.000 2.389 50 V HA 0.249 4.369 4.120 -0.000 0.000 0.264 50 V C -1.376 174.668 176.094 -0.083 0.000 1.049 50 V CA -1.010 61.185 62.300 -0.175 0.000 0.932 50 V CB 0.870 32.482 31.823 -0.352 0.000 1.011 50 V HN 0.761 nan 8.190 nan 0.000 0.475 51 P HA 0.334 nan 4.420 nan 0.000 0.338 51 P C 0.880 178.237 177.300 0.094 0.000 1.308 51 P CA -0.006 63.123 63.100 0.049 0.000 0.753 51 P CB 0.814 32.555 31.700 0.069 0.000 1.579 52 S N -0.882 114.881 115.700 0.105 0.000 4.103 52 S HA -0.336 4.134 4.470 -0.000 0.000 0.537 52 S C 0.485 175.156 174.600 0.119 0.000 1.117 52 S CA 2.489 60.758 58.200 0.116 0.000 3.527 52 S CB -1.815 61.480 63.200 0.159 0.000 2.164 52 S HN 1.041 nan 8.310 nan 0.000 0.459 53 E N -0.643 119.678 120.200 0.201 0.000 6.015 53 E HA 0.364 4.714 4.350 -0.000 0.000 0.552 53 E C -0.650 176.124 176.600 0.289 0.000 1.237 53 E CA 0.224 56.748 56.400 0.207 0.000 3.037 53 E CB -0.580 29.188 29.700 0.114 0.000 0.783 53 E HN 1.588 nan 8.360 nan 0.000 0.263 54 G N 1.008 110.000 108.800 0.320 0.000 2.357 54 G HA2 0.221 4.181 3.960 -0.000 0.000 0.289 54 G HA3 0.221 4.181 3.960 -0.000 0.000 0.289 54 G C -1.621 173.439 174.900 0.267 0.000 1.302 54 G CA -0.566 44.659 45.100 0.209 0.000 0.936 54 G HN 0.430 nan 8.290 nan 0.000 0.513 55 L N 0.984 122.255 121.223 0.080 0.000 2.407 55 L HA 0.386 4.726 4.340 -0.000 0.000 0.282 55 L C -0.694 176.166 176.870 -0.017 0.000 1.110 55 L CA 0.082 54.964 54.840 0.069 0.000 0.863 55 L CB -0.757 41.305 42.059 0.004 0.000 1.207 55 L HN 0.456 nan 8.230 nan 0.000 0.454 56 Y N 3.460 123.790 120.300 0.050 0.000 2.345 56 Y HA 0.327 4.877 4.550 -0.000 0.000 0.331 56 Y C 0.329 176.263 175.900 0.057 0.000 0.959 56 Y CA -0.514 57.618 58.100 0.053 0.000 1.204 56 Y CB 1.807 40.306 38.460 0.065 0.000 1.135 56 Y HN 0.399 nan 8.280 nan 0.000 0.477 57 L N 6.251 127.554 121.223 0.133 0.000 2.325 57 L HA 0.446 4.786 4.340 -0.000 0.000 0.284 57 L C -0.793 176.196 176.870 0.198 0.000 1.089 57 L CA -0.064 54.841 54.840 0.107 0.000 0.836 57 L CB -0.094 41.996 42.059 0.052 0.000 1.184 57 L HN 0.576 nan 8.230 nan 0.000 0.444 58 I N 5.296 125.989 120.570 0.204 0.000 2.577 58 I HA 0.473 4.643 4.170 -0.000 0.000 0.305 58 I C -0.818 175.444 176.117 0.240 0.000 0.986 58 I CA -0.718 60.687 61.300 0.176 0.000 1.189 58 I CB 1.513 39.640 38.000 0.211 0.000 1.355 58 I HN 0.525 nan 8.210 nan 0.000 0.476 59 Y N 1.781 122.081 120.300 -0.000 0.000 2.565 59 Y HA 0.761 5.311 4.550 -0.000 0.000 0.330 59 Y C -0.983 174.909 175.900 -0.014 0.000 1.150 59 Y CA -0.984 57.095 58.100 -0.035 0.000 1.055 59 Y CB 1.404 39.871 38.460 0.012 0.000 1.337 59 Y HN 0.579 nan 8.280 nan 0.000 0.457 60 S N 2.530 118.191 115.700 -0.064 0.000 2.556 60 S HA 0.504 4.974 4.470 -0.000 0.000 0.280 60 S C -2.361 172.058 174.600 -0.303 0.000 1.141 60 S CA -0.578 57.555 58.200 -0.112 0.000 0.883 60 S CB 1.877 65.169 63.200 0.154 0.000 1.103 60 S HN 1.055 nan 8.310 nan 0.000 0.453 61 Q N 2.753 122.282 119.800 -0.452 0.000 2.379 61 Q HA 0.708 5.047 4.340 -0.000 0.000 0.278 61 Q C -2.150 173.658 176.000 -0.321 0.000 1.068 61 Q CA -0.630 54.970 55.803 -0.337 0.000 0.816 61 Q CB 2.139 30.709 28.738 -0.280 0.000 1.387 61 Q HN 0.743 nan 8.270 nan 0.000 0.413 62 V N 4.596 124.398 119.914 -0.186 0.000 2.668 62 V HA 0.505 4.625 4.120 -0.000 0.000 0.304 62 V C -1.825 174.090 176.094 -0.299 0.000 1.071 62 V CA -0.701 61.385 62.300 -0.357 0.000 0.894 62 V CB 1.871 33.250 31.823 -0.740 0.000 1.008 62 V HN 0.759 nan 8.190 nan 0.000 0.425 63 L N 7.730 128.819 121.223 -0.224 0.000 2.276 63 L HA 0.682 5.022 4.340 -0.000 0.000 0.286 63 L C -1.083 175.720 176.870 -0.112 0.000 1.024 63 L CA 0.170 54.980 54.840 -0.051 0.000 0.826 63 L CB 0.805 42.916 42.059 0.088 0.000 1.211 63 L HN 0.549 nan 8.230 nan 0.000 0.422 64 F N 4.892 124.919 119.950 0.130 0.000 2.394 64 F HA 0.542 5.069 4.527 -0.000 0.000 0.340 64 F C 0.461 176.311 175.800 0.083 0.000 1.105 64 F CA -0.219 57.871 58.000 0.149 0.000 1.124 64 F CB 1.061 40.210 39.000 0.249 0.000 1.145 64 F HN 0.398 nan 8.300 nan 0.000 0.505 65 K N 1.714 122.132 120.400 0.029 0.000 2.426 65 K HA 0.837 5.156 4.320 -0.000 0.000 0.251 65 K C -1.138 174.947 176.600 -0.858 0.000 0.941 65 K CA -0.841 55.106 56.287 -0.565 0.000 0.808 65 K CB 2.375 34.579 32.500 -0.493 0.000 1.265 65 K HN 0.840 nan 8.250 nan 0.000 0.432 66 G N 3.141 110.982 108.800 -1.598 0.000 2.715 66 G HA2 0.101 4.061 3.960 -0.000 0.000 0.297 66 G HA3 0.101 4.061 3.960 -0.000 0.000 0.297 66 G C -1.522 172.619 174.900 -1.266 0.000 1.386 66 G CA -0.722 43.553 45.100 -1.375 0.000 1.157 66 G HN 0.559 nan 8.290 nan 0.000 0.585 67 Q N 2.049 121.507 119.800 -0.570 0.000 2.513 67 Q HA 0.487 4.827 4.340 -0.000 0.000 0.227 67 Q C 0.709 176.600 176.000 -0.180 0.000 1.257 67 Q CA 0.056 55.660 55.803 -0.332 0.000 0.915 67 Q CB 0.613 29.247 28.738 -0.173 0.000 1.507 67 Q HN 1.945 nan 8.270 nan 0.000 0.543 68 G N 0.899 109.600 108.800 -0.166 0.000 2.829 68 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.628 68 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.628 68 G C -0.829 174.294 174.900 0.372 0.000 1.412 68 G CA -0.512 44.660 45.100 0.121 0.000 0.864 68 G HN 0.756 nan 8.290 nan 0.000 0.544 69 c N 2.428 121.234 118.600 0.345 0.000 2.456 69 c HA 0.808 5.378 4.570 -0.000 0.000 0.325 69 c C -1.348 172.828 174.090 0.143 0.000 1.217 69 c CA -0.735 55.760 56.329 0.276 0.000 1.687 69 c CB 1.368 43.895 42.510 0.029 0.000 2.270 69 c HN 0.846 nan 8.230 nan 0.000 0.499 70 P HA 0.061 nan 4.420 nan 0.000 0.271 70 P C -0.281 177.059 177.300 0.066 0.000 1.233 70 P CA 0.077 63.244 63.100 0.111 0.000 0.789 70 P CB 0.409 32.196 31.700 0.146 0.000 0.951 71 S N 0.080 115.811 115.700 0.052 0.000 3.944 71 S HA 0.266 4.736 4.470 -0.000 0.000 0.215 71 S C 0.038 174.654 174.600 0.028 0.000 1.220 71 S CA 0.549 58.769 58.200 0.033 0.000 0.950 71 S CB -1.867 61.349 63.200 0.027 0.000 1.615 71 S HN 0.721 nan 8.310 nan 0.000 0.466 72 T N 1.680 116.251 114.554 0.028 0.000 2.686 72 T HA 0.046 4.396 4.350 -0.000 0.000 0.293 72 T C -1.833 172.906 174.700 0.065 0.000 1.875 72 T CA -0.745 61.378 62.100 0.037 0.000 0.984 72 T CB 0.078 68.967 68.868 0.034 0.000 1.997 72 T HN 0.452 nan 8.240 nan 0.000 0.511 73 H N 2.007 121.036 119.070 -0.068 0.000 3.224 73 H HA 0.401 4.957 4.556 -0.000 0.000 0.265 73 H C 1.444 176.711 175.328 -0.102 0.000 1.461 73 H CA 0.865 56.854 56.048 -0.099 0.000 1.509 73 H CB 0.355 30.068 29.762 -0.081 0.000 1.686 73 H HN 0.425 nan 8.280 nan 0.000 0.514 74 V N 4.620 124.443 119.914 -0.151 0.000 2.332 74 V HA -0.175 3.944 4.120 -0.000 0.000 0.248 74 V C 0.415 176.378 176.094 -0.217 0.000 1.055 74 V CA 0.830 63.033 62.300 -0.162 0.000 1.038 74 V CB -0.509 31.150 31.823 -0.273 0.000 0.651 74 V HN 0.753 nan 8.190 nan 0.000 0.450 75 L N 0.591 121.599 121.223 -0.360 0.000 3.460 75 L HA -0.169 4.171 4.340 -0.000 0.000 0.626 75 L C -0.177 176.525 176.870 -0.280 0.000 1.036 75 L CA 0.574 55.217 54.840 -0.328 0.000 1.167 75 L CB -1.299 40.628 42.059 -0.220 0.000 1.331 75 L HN 0.257 nan 8.230 nan 0.000 0.754 76 L N 1.835 122.829 121.223 -0.381 0.000 2.417 76 L HA 0.621 4.961 4.340 -0.000 0.000 0.268 76 L C 1.086 177.817 176.870 -0.231 0.000 1.158 76 L CA 0.489 55.052 54.840 -0.462 0.000 0.819 76 L CB 1.346 42.913 42.059 -0.819 0.000 1.112 76 L HN 0.846 nan 8.230 nan 0.000 0.458 77 T N -0.936 113.537 114.554 -0.135 0.000 2.831 77 T HA 0.596 4.946 4.350 -0.000 0.000 0.287 77 T C -0.880 173.978 174.700 0.262 0.000 1.070 77 T CA -0.732 61.401 62.100 0.055 0.000 1.010 77 T CB 2.330 71.217 68.868 0.031 0.000 1.264 77 T HN 0.719 nan 8.240 nan 0.000 0.532 78 H N -0.817 118.329 119.070 0.127 0.000 3.212 78 H HA 0.415 4.971 4.556 -0.000 0.000 0.306 78 H C -1.774 173.586 175.328 0.053 0.000 1.198 78 H CA -0.556 55.568 56.048 0.127 0.000 1.532 78 H CB 1.203 31.043 29.762 0.130 0.000 2.133 78 H HN 0.795 nan 8.280 nan 0.000 0.395 79 T N 6.112 120.835 114.554 0.281 0.000 2.861 79 T HA 0.401 4.751 4.350 -0.000 0.000 0.287 79 T C -0.206 174.503 174.700 0.016 0.000 1.003 79 T CA -0.581 61.558 62.100 0.066 0.000 0.977 79 T CB 1.305 70.196 68.868 0.038 0.000 0.996 79 T HN 0.360 nan 8.240 nan 0.000 0.448 80 I N 3.547 124.074 120.570 -0.071 0.000 2.339 80 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 80 I C 0.279 176.356 176.117 -0.068 0.000 0.994 80 I CA -0.342 60.910 61.300 -0.080 0.000 1.191 80 I CB 1.204 39.184 38.000 -0.034 0.000 1.343 80 I HN 0.686 nan 8.210 nan 0.000 0.458 81 S N 7.077 122.732 115.700 -0.075 0.000 2.634 81 S HA 0.785 5.254 4.470 -0.000 0.000 0.296 81 S C -0.664 173.900 174.600 -0.059 0.000 1.104 81 S CA -0.953 57.202 58.200 -0.075 0.000 0.920 81 S CB 2.917 66.079 63.200 -0.063 0.000 1.111 81 S HN 0.708 nan 8.310 nan 0.000 0.493 82 R N 0.020 120.480 120.500 -0.068 0.000 2.740 82 R HA 0.691 5.031 4.340 -0.000 0.000 0.273 82 R C -2.238 174.038 176.300 -0.041 0.000 0.998 82 R CA -0.828 55.243 56.100 -0.048 0.000 0.900 82 R CB 1.143 31.407 30.300 -0.059 0.000 1.223 82 R HN 0.670 nan 8.270 nan 0.000 0.466 83 I N 2.701 123.261 120.570 -0.018 0.000 2.447 83 I HA 0.360 4.530 4.170 -0.000 0.000 0.287 83 I C -0.471 175.653 176.117 0.013 0.000 1.023 83 I CA -0.704 60.597 61.300 0.002 0.000 1.083 83 I CB 1.779 39.782 38.000 0.005 0.000 1.245 83 I HN 0.358 nan 8.210 nan 0.000 0.434 84 V N 7.007 126.947 119.914 0.043 0.000 2.667 84 V HA 0.374 4.494 4.120 -0.000 0.000 0.308 84 V C 1.092 177.215 176.094 0.049 0.000 1.048 84 V CA -0.245 62.087 62.300 0.053 0.000 0.928 84 V CB 2.291 34.173 31.823 0.099 0.000 1.004 84 V HN 0.659 nan 8.190 nan 0.000 0.444 85 V N 3.093 123.023 119.914 0.026 0.000 2.380 85 V HA -0.151 3.969 4.120 -0.000 0.000 0.251 85 V C 2.060 178.152 176.094 -0.003 0.000 1.063 85 V CA 2.653 64.958 62.300 0.010 0.000 1.055 85 V CB -1.483 30.342 31.823 0.003 0.000 0.657 85 V HN 1.045 nan 8.190 nan 0.000 0.455 86 S N 0.112 115.808 115.700 -0.007 0.000 2.326 86 S HA -0.046 4.423 4.470 -0.000 0.000 0.211 86 S C 1.136 175.676 174.600 -0.100 0.000 1.031 86 S CA 0.901 59.048 58.200 -0.090 0.000 0.985 86 S CB -1.008 62.118 63.200 -0.124 0.000 0.961 86 S HN 0.585 nan 8.310 nan 0.000 0.436 87 Y N 3.307 123.599 120.300 -0.012 0.000 2.570 87 Y HA 0.339 4.889 4.550 -0.000 0.000 0.336 87 Y C 0.318 176.207 175.900 -0.018 0.000 1.284 87 Y CA -0.480 57.610 58.100 -0.016 0.000 1.761 87 Y CB -0.826 37.622 38.460 -0.020 0.000 1.724 87 Y HN 0.372 nan 8.280 nan 0.000 0.455 88 Q N 2.034 121.888 119.800 0.091 0.000 2.465 88 Q HA 0.154 4.493 4.340 -0.000 0.000 0.237 88 Q C 0.135 176.166 176.000 0.052 0.000 1.288 88 Q CA 0.232 56.067 55.803 0.053 0.000 0.888 88 Q CB 0.188 28.940 28.738 0.023 0.000 1.570 88 Q HN 0.546 nan 8.270 nan 0.000 0.532 89 T N 0.517 115.100 114.554 0.049 0.000 2.927 89 T HA 0.088 4.438 4.350 -0.000 0.000 0.350 89 T C -1.728 172.975 174.700 0.005 0.000 1.746 89 T CA -0.911 61.205 62.100 0.026 0.000 1.081 89 T CB 0.988 69.877 68.868 0.035 0.000 1.551 89 T HN 0.448 nan 8.240 nan 0.000 0.489 90 K N 3.520 123.914 120.400 -0.010 0.000 2.315 90 K HA 0.560 4.880 4.320 -0.000 0.000 0.291 90 K C -0.439 176.134 176.600 -0.046 0.000 1.074 90 K CA -0.385 55.886 56.287 -0.027 0.000 0.936 90 K CB -0.017 32.468 32.500 -0.025 0.000 1.049 90 K HN 0.405 nan 8.250 nan 0.000 0.471 91 V N 3.295 123.167 119.914 -0.070 0.000 2.713 91 V HA 0.176 4.296 4.120 -0.000 0.000 0.307 91 V C -0.034 175.985 176.094 -0.125 0.000 1.052 91 V CA -1.158 61.076 62.300 -0.110 0.000 0.967 91 V CB 1.604 33.328 31.823 -0.165 0.000 1.019 91 V HN 0.783 nan 8.190 nan 0.000 0.459 92 N N 2.048 120.666 118.700 -0.136 0.000 2.422 92 N HA 0.393 5.133 4.740 -0.000 0.000 0.264 92 N C 0.203 175.580 175.510 -0.222 0.000 1.063 92 N CA -0.230 52.737 53.050 -0.138 0.000 0.959 92 N CB 0.791 39.219 38.487 -0.098 0.000 1.087 92 N HN 0.643 nan 8.380 nan 0.000 0.483 93 L N 2.123 123.194 121.223 -0.253 0.000 2.416 93 L HA 0.344 4.684 4.340 -0.000 0.000 0.188 93 L C 0.069 176.763 176.870 -0.293 0.000 1.145 93 L CA 0.164 54.708 54.840 -0.493 0.000 0.826 93 L CB -0.154 41.591 42.059 -0.524 0.000 1.064 93 L HN 0.423 nan 8.230 nan 0.000 0.490 94 L N 0.755 121.924 121.223 -0.089 0.000 2.372 94 L HA 0.389 4.729 4.340 -0.000 0.000 0.274 94 L C -0.520 176.336 176.870 -0.022 0.000 0.988 94 L CA -0.223 54.638 54.840 0.036 0.000 0.833 94 L CB 1.804 43.950 42.059 0.146 0.000 1.236 94 L HN 0.201 nan 8.230 nan 0.000 0.410 95 S N 2.213 117.907 115.700 -0.010 0.000 2.634 95 S HA 0.998 5.468 4.470 -0.000 0.000 0.296 95 S C -0.672 173.932 174.600 0.008 0.000 1.104 95 S CA -0.610 57.584 58.200 -0.011 0.000 0.920 95 S CB 2.780 65.978 63.200 -0.004 0.000 1.111 95 S HN 0.776 nan 8.310 nan 0.000 0.493 96 A N 0.834 123.672 122.820 0.030 0.000 2.582 96 A HA 0.695 5.015 4.320 -0.000 0.000 0.297 96 A C -1.339 176.288 177.584 0.071 0.000 1.059 96 A CA -0.846 51.221 52.037 0.050 0.000 0.705 96 A CB 0.682 19.716 19.000 0.056 0.000 1.279 96 A HN 0.908 nan 8.150 nan 0.000 0.404 97 I N 0.490 121.086 120.570 0.043 0.000 2.646 97 I HA 0.674 4.844 4.170 -0.000 0.000 0.299 97 I C -0.252 175.862 176.117 -0.005 0.000 1.036 97 I CA -0.751 60.556 61.300 0.012 0.000 1.074 97 I CB 2.440 40.430 38.000 -0.017 0.000 1.258 97 I HN 0.657 nan 8.210 nan 0.000 0.430 98 K N 2.415 122.783 120.400 -0.053 0.000 2.513 98 K HA 0.433 4.753 4.320 -0.000 0.000 0.251 98 K C -1.227 175.257 176.600 -0.193 0.000 0.939 98 K CA -0.420 55.821 56.287 -0.077 0.000 0.793 98 K CB 2.148 34.640 32.500 -0.014 0.000 1.241 98 K HN 0.602 nan 8.250 nan 0.000 0.431 99 S N 4.706 120.285 115.700 -0.203 0.000 2.434 99 S HA 0.322 4.792 4.470 -0.000 0.000 0.318 99 S C -1.425 172.983 174.600 -0.319 0.000 1.062 99 S CA -1.521 56.487 58.200 -0.319 0.000 1.116 99 S CB 0.721 63.760 63.200 -0.269 0.000 0.977 99 S HN 0.589 nan 8.310 nan 0.000 0.480 100 P HA 0.263 nan 4.420 nan 0.000 0.220 100 P C -0.279 176.699 177.300 -0.536 0.000 1.154 100 P CA 0.208 62.973 63.100 -0.558 0.000 0.837 100 P CB 0.112 31.204 31.700 -1.012 0.000 0.815 101 c N 0.177 118.472 118.600 -0.509 0.000 2.563 101 c HA 0.489 5.059 4.570 -0.000 0.000 0.314 101 c C 1.149 175.185 174.090 -0.089 0.000 1.199 101 c CA -0.566 55.582 56.329 -0.302 0.000 1.564 101 c CB 2.605 44.917 42.510 -0.330 0.000 2.173 101 c HN 0.192 nan 8.230 nan 0.000 0.485 102 Q N 0.696 120.487 119.800 -0.015 0.000 2.412 102 Q HA 0.259 4.599 4.340 -0.000 0.000 0.203 102 Q C 0.450 176.458 176.000 0.014 0.000 0.958 102 Q CA 0.313 56.147 55.803 0.052 0.000 0.823 102 Q CB 0.167 28.919 28.738 0.023 0.000 1.236 102 Q HN 0.608 nan 8.270 nan 0.000 0.580 103 R N 1.336 121.834 120.500 -0.003 0.000 2.629 103 R HA 0.126 4.466 4.340 -0.000 0.000 0.277 103 R C 0.160 176.462 176.300 0.004 0.000 1.637 103 R CA 0.135 56.232 56.100 -0.006 0.000 1.663 103 R CB 0.248 30.540 30.300 -0.014 0.000 1.228 103 R HN 0.230 nan 8.270 nan 0.000 0.632 104 E N 0.856 121.062 120.200 0.010 0.000 2.279 104 E HA -0.004 4.346 4.350 -0.000 0.000 0.199 104 E C -0.413 176.206 176.600 0.031 0.000 0.893 104 E CA 1.215 57.629 56.400 0.024 0.000 0.978 104 E CB 0.447 30.169 29.700 0.036 0.000 0.964 104 E HN 0.485 nan 8.360 nan 0.000 0.486 105 T N 2.580 117.154 114.554 0.033 0.000 2.431 105 T HA -0.120 4.230 4.350 -0.000 0.000 0.392 105 T C -2.368 172.353 174.700 0.035 0.000 1.105 105 T CA -0.336 61.787 62.100 0.038 0.000 3.856 105 T CB -1.339 67.545 68.868 0.027 0.000 0.620 105 T HN -0.045 nan 8.240 nan 0.000 0.213 106 P HA 0.179 nan 4.420 nan 0.000 0.269 106 P C 0.699 178.016 177.300 0.027 0.000 1.200 106 P CA 0.056 63.177 63.100 0.036 0.000 0.779 106 P CB 0.485 32.209 31.700 0.040 0.000 0.841 107 E N -0.353 119.861 120.200 0.024 0.000 3.383 107 E HA 0.118 4.468 4.350 -0.000 0.000 0.256 107 E C 1.734 178.344 176.600 0.018 0.000 1.197 107 E CA 0.799 57.210 56.400 0.019 0.000 1.851 107 E CB -0.806 28.903 29.700 0.015 0.000 2.128 107 E HN 0.365 nan 8.360 nan 0.000 0.951 108 G N 1.481 110.292 108.800 0.018 0.000 2.808 108 G HA2 0.120 4.079 3.960 -0.000 0.000 0.211 108 G HA3 0.120 4.079 3.960 -0.000 0.000 0.211 108 G C 0.698 175.609 174.900 0.018 0.000 1.364 108 G CA 1.207 46.317 45.100 0.017 0.000 0.824 108 G HN 0.452 nan 8.290 nan 0.000 0.630 109 A N -1.088 121.745 122.820 0.021 0.000 2.263 109 A HA 0.615 4.935 4.320 -0.000 0.000 0.318 109 A C 0.216 177.814 177.584 0.023 0.000 1.111 109 A CA -0.402 51.648 52.037 0.021 0.000 0.901 109 A CB 0.705 19.718 19.000 0.022 0.000 1.280 109 A HN 0.448 nan 8.150 nan 0.000 0.503 110 E N 0.380 120.593 120.200 0.021 0.000 2.415 110 E HA 0.328 4.678 4.350 -0.000 0.000 0.262 110 E C 0.298 176.913 176.600 0.024 0.000 1.038 110 E CA 0.004 56.416 56.400 0.021 0.000 0.921 110 E CB 0.596 30.305 29.700 0.016 0.000 0.950 110 E HN 0.759 nan 8.360 nan 0.000 0.438 111 A N 5.218 128.053 122.820 0.025 0.000 2.524 111 A HA -0.059 4.261 4.320 -0.000 0.000 0.271 111 A C 0.006 177.595 177.584 0.009 0.000 1.097 111 A CA 0.376 52.431 52.037 0.030 0.000 0.791 111 A CB -0.377 18.643 19.000 0.033 0.000 1.028 111 A HN 0.474 nan 8.150 nan 0.000 0.518 112 K N 4.582 124.999 120.400 0.029 0.000 2.276 112 K HA 0.398 4.718 4.320 -0.000 0.000 0.283 112 K C -2.773 173.820 176.600 -0.011 0.000 1.044 112 K CA -1.730 54.570 56.287 0.023 0.000 0.944 112 K CB 0.811 33.344 32.500 0.054 0.000 1.012 112 K HN 0.408 nan 8.250 nan 0.000 0.472 113 P HA -0.020 nan 4.420 nan 0.000 0.271 113 P C -0.618 176.609 177.300 -0.122 0.000 1.233 113 P CA -0.147 62.788 63.100 -0.276 0.000 0.764 113 P CB 0.184 31.756 31.700 -0.214 0.000 0.825 114 W N 3.732 124.943 121.300 -0.147 0.000 2.512 114 W HA 0.521 5.181 4.660 -0.000 0.000 0.335 114 W C -1.788 174.610 176.519 -0.202 0.000 1.088 114 W CA -1.050 56.252 57.345 -0.073 0.000 1.236 114 W CB 0.280 29.687 29.460 -0.088 0.000 1.307 114 W HN 0.286 nan 8.180 nan 0.000 0.567 115 Y N 1.230 121.746 120.300 0.360 0.000 2.406 115 Y HA 0.249 4.799 4.550 -0.000 0.000 0.340 115 Y C -0.159 175.933 175.900 0.321 0.000 0.975 115 Y CA -0.920 57.344 58.100 0.273 0.000 1.056 115 Y CB 2.091 40.625 38.460 0.122 0.000 1.210 115 Y HN 0.299 nan 8.280 nan 0.000 0.448 116 E N 4.880 125.380 120.200 0.501 0.000 2.402 116 E HA 0.267 4.617 4.350 -0.000 0.000 0.244 116 E C -2.970 173.858 176.600 0.381 0.000 0.945 116 E CA -2.143 54.486 56.400 0.382 0.000 0.774 116 E CB 1.782 31.667 29.700 0.308 0.000 1.296 116 E HN 0.268 nan 8.360 nan 0.000 0.414 117 P HA 0.352 nan 4.420 nan 0.000 0.284 117 P C -0.218 177.230 177.300 0.247 0.000 1.253 117 P CA -0.552 62.686 63.100 0.230 0.000 0.800 117 P CB 1.255 33.077 31.700 0.203 0.000 0.961 118 I N 3.849 124.563 120.570 0.241 0.000 2.495 118 I HA 0.249 4.419 4.170 -0.000 0.000 0.277 118 I C -0.572 175.710 176.117 0.275 0.000 1.045 118 I CA -0.944 60.529 61.300 0.288 0.000 1.135 118 I CB 0.124 38.358 38.000 0.389 0.000 1.241 118 I HN 0.367 nan 8.210 nan 0.000 0.469 119 Y N 7.576 127.960 120.300 0.140 0.000 2.328 119 Y HA 0.706 5.256 4.550 -0.000 0.000 0.337 119 Y C -0.308 175.635 175.900 0.071 0.000 1.008 119 Y CA -0.526 57.638 58.100 0.106 0.000 1.129 119 Y CB 1.311 39.835 38.460 0.107 0.000 1.185 119 Y HN 0.524 nan 8.280 nan 0.000 0.476 120 L N 3.370 124.410 121.223 -0.304 0.000 2.469 120 L HA 1.145 5.485 4.340 -0.000 0.000 0.256 120 L C -0.815 175.957 176.870 -0.164 0.000 1.006 120 L CA -0.872 53.894 54.840 -0.123 0.000 0.832 120 L CB 2.328 44.299 42.059 -0.146 0.000 1.421 120 L HN 0.732 nan 8.230 nan 0.000 0.410 121 G N -0.960 107.857 108.800 0.029 0.000 2.387 121 G HA2 0.659 4.619 3.960 -0.000 0.000 0.294 121 G HA3 0.659 4.619 3.960 -0.000 0.000 0.294 121 G C -1.034 173.909 174.900 0.073 0.000 1.509 121 G CA -0.152 45.004 45.100 0.094 0.000 0.806 121 G HN 1.342 nan 8.290 nan 0.000 0.546 122 G N -1.193 107.622 108.800 0.025 0.000 2.341 122 G HA2 0.566 4.526 3.960 -0.000 0.000 0.300 122 G HA3 0.566 4.526 3.960 -0.000 0.000 0.300 122 G C -0.922 173.715 174.900 -0.438 0.000 1.706 122 G CA 0.020 45.002 45.100 -0.197 0.000 0.916 122 G HN 1.376 nan 8.290 nan 0.000 0.716 123 V N 1.352 120.994 119.914 -0.454 0.000 2.775 123 V HA 0.776 4.896 4.120 -0.000 0.000 0.299 123 V C 0.041 175.677 176.094 -0.764 0.000 1.062 123 V CA 0.115 62.190 62.300 -0.375 0.000 1.063 123 V CB 0.560 32.285 31.823 -0.163 0.000 0.994 123 V HN 0.594 nan 8.190 nan 0.000 0.483 124 F N 0.242 120.241 119.950 0.082 0.000 2.715 124 F HA 0.466 4.993 4.527 -0.000 0.000 0.318 124 F C -0.148 175.710 175.800 0.097 0.000 1.141 124 F CA -1.043 56.999 58.000 0.069 0.000 0.950 124 F CB 1.356 40.386 39.000 0.050 0.000 1.374 124 F HN 0.168 nan 8.300 nan 0.000 0.477 125 Q N 2.466 122.449 119.800 0.305 0.000 2.441 125 Q HA 0.438 4.778 4.340 -0.000 0.000 0.234 125 Q C -1.051 175.059 176.000 0.183 0.000 1.078 125 Q CA 0.015 55.944 55.803 0.209 0.000 0.907 125 Q CB 0.294 29.125 28.738 0.156 0.000 1.269 125 Q HN 0.559 nan 8.270 nan 0.000 0.502 126 L N 2.043 123.386 121.223 0.199 0.000 2.375 126 L HA 0.511 4.851 4.340 -0.000 0.000 0.268 126 L C 0.592 177.495 176.870 0.055 0.000 1.058 126 L CA -0.497 54.378 54.840 0.058 0.000 0.803 126 L CB 1.263 43.240 42.059 -0.136 0.000 1.212 126 L HN 0.502 nan 8.230 nan 0.000 0.451 127 E N 0.270 120.460 120.200 -0.016 0.000 2.440 127 E HA 0.361 4.711 4.350 -0.000 0.000 0.263 127 E C -1.276 175.308 176.600 -0.027 0.000 0.938 127 E CA -1.094 55.316 56.400 0.017 0.000 0.831 127 E CB 1.885 31.608 29.700 0.039 0.000 1.456 127 E HN 0.313 nan 8.360 nan 0.000 0.427 128 K N 0.096 120.501 120.400 0.009 0.000 2.350 128 K HA 0.226 4.546 4.320 -0.000 0.000 0.279 128 K C 0.501 177.097 176.600 -0.008 0.000 1.027 128 K CA 1.131 57.419 56.287 0.002 0.000 0.969 128 K CB 0.437 32.950 32.500 0.022 0.000 0.954 128 K HN 0.764 nan 8.250 nan 0.000 0.474 129 G N 2.910 111.701 108.800 -0.015 0.000 2.159 129 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.256 129 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.256 129 G C -0.670 174.221 174.900 -0.016 0.000 0.977 129 G CA 0.066 45.160 45.100 -0.010 0.000 0.652 129 G HN 0.680 nan 8.290 nan 0.000 0.531 130 D N 1.042 121.418 120.400 -0.039 0.000 2.277 130 D HA 0.488 5.128 4.640 -0.000 0.000 0.249 130 D C 0.952 177.227 176.300 -0.042 0.000 1.134 130 D CA -0.212 53.762 54.000 -0.044 0.000 0.863 130 D CB 0.593 41.349 40.800 -0.074 0.000 1.143 130 D HN 0.515 nan 8.370 nan 0.000 0.458 131 R N 2.545 123.035 120.500 -0.015 0.000 2.407 131 R HA 0.568 4.907 4.340 -0.000 0.000 0.303 131 R C -0.781 175.525 176.300 0.011 0.000 0.981 131 R CA -0.791 55.312 56.100 0.005 0.000 0.905 131 R CB 1.207 31.515 30.300 0.014 0.000 1.099 131 R HN 0.411 nan 8.270 nan 0.000 0.459 132 L N 1.502 122.754 121.223 0.048 0.000 2.333 132 L HA 0.366 4.706 4.340 -0.000 0.000 0.280 132 L C -0.834 176.056 176.870 0.034 0.000 1.004 132 L CA -0.440 54.443 54.840 0.071 0.000 0.820 132 L CB 2.180 44.339 42.059 0.167 0.000 1.247 132 L HN 0.712 nan 8.230 nan 0.000 0.416 133 S N 3.488 119.157 115.700 -0.052 0.000 2.437 133 S HA 0.674 5.144 4.470 -0.000 0.000 0.305 133 S C -0.190 174.272 174.600 -0.229 0.000 1.109 133 S CA -0.541 57.594 58.200 -0.107 0.000 1.099 133 S CB 1.615 64.786 63.200 -0.049 0.000 1.004 133 S HN 0.672 nan 8.310 nan 0.000 0.475 134 A N 3.984 126.602 122.820 -0.337 0.000 2.322 134 A HA 0.651 4.971 4.320 -0.000 0.000 0.327 134 A C -0.059 177.548 177.584 0.039 0.000 1.394 134 A CA -0.554 51.299 52.037 -0.307 0.000 0.921 134 A CB 0.288 18.726 19.000 -0.937 0.000 1.153 134 A HN 0.789 nan 8.150 nan 0.000 0.523 135 E N 0.938 121.163 120.200 0.041 0.000 2.423 135 E HA 0.772 5.122 4.350 -0.000 0.000 0.269 135 E C -0.517 176.128 176.600 0.075 0.000 0.948 135 E CA -0.702 55.711 56.400 0.020 0.000 0.802 135 E CB 2.435 32.133 29.700 -0.003 0.000 1.339 135 E HN 0.745 nan 8.360 nan 0.000 0.445 136 I N -2.192 118.400 120.570 0.037 0.000 3.467 136 I HA 0.426 4.596 4.170 -0.000 0.000 0.314 136 I C 0.454 176.609 176.117 0.063 0.000 1.177 136 I CA -0.948 60.413 61.300 0.102 0.000 0.943 136 I CB 1.553 39.674 38.000 0.202 0.000 1.338 136 I HN 0.496 nan 8.210 nan 0.000 0.482 137 N N 1.522 120.262 118.700 0.067 0.000 2.182 137 N HA 0.020 4.760 4.740 -0.000 0.000 0.186 137 N C 0.148 175.659 175.510 0.003 0.000 1.036 137 N CA 0.597 53.654 53.050 0.012 0.000 0.850 137 N CB -0.010 38.464 38.487 -0.022 0.000 1.010 137 N HN 0.631 nan 8.380 nan 0.000 0.432 138 R N 0.184 120.696 120.500 0.020 0.000 2.518 138 R HA 0.330 4.670 4.340 -0.000 0.000 0.296 138 R C -2.242 174.075 176.300 0.030 0.000 1.080 138 R CA -1.381 54.709 56.100 -0.016 0.000 0.922 138 R CB 2.602 32.857 30.300 -0.074 0.000 1.184 138 R HN 0.057 nan 8.270 nan 0.000 0.445 139 P HA -0.141 nan 4.420 nan 0.000 0.228 139 P C 0.339 177.601 177.300 -0.063 0.000 1.151 139 P CA 0.840 63.936 63.100 -0.007 0.000 0.770 139 P CB 0.170 31.830 31.700 -0.068 0.000 0.786 140 D N -1.714 118.564 120.400 -0.204 0.000 2.411 140 D HA -0.195 4.445 4.640 -0.000 0.000 0.226 140 D C 0.156 176.189 176.300 -0.444 0.000 0.988 140 D CA 0.964 54.742 54.000 -0.371 0.000 0.938 140 D CB -0.921 39.560 40.800 -0.531 0.000 0.883 140 D HN 0.263 nan 8.370 nan 0.000 0.525 141 Y N -0.361 119.999 120.300 0.101 0.000 2.738 141 Y HA 0.354 4.904 4.550 -0.000 0.000 0.249 141 Y C 0.237 176.206 175.900 0.115 0.000 1.153 141 Y CA -0.852 57.326 58.100 0.130 0.000 1.165 141 Y CB 0.114 38.764 38.460 0.318 0.000 1.235 141 Y HN -0.153 nan 8.280 nan 0.000 0.559 142 L N 2.108 123.370 121.223 0.064 0.000 2.319 142 L HA 0.254 4.594 4.340 -0.000 0.000 0.280 142 L C -0.344 176.300 176.870 -0.376 0.000 1.099 142 L CA -0.683 54.083 54.840 -0.124 0.000 0.828 142 L CB 0.881 42.857 42.059 -0.139 0.000 1.150 142 L HN 0.080 nan 8.230 nan 0.000 0.442 143 L N 5.563 126.589 121.223 -0.328 0.000 2.276 143 L HA 0.415 4.755 4.340 -0.000 0.000 0.286 143 L C -0.539 176.159 176.870 -0.286 0.000 1.061 143 L CA 0.021 54.594 54.840 -0.445 0.000 0.807 143 L CB 0.677 42.649 42.059 -0.145 0.000 1.177 143 L HN 0.218 nan 8.230 nan 0.000 0.429 144 F N 3.997 123.971 119.950 0.041 0.000 2.411 144 F HA 0.754 5.281 4.527 -0.000 0.000 0.355 144 F C 0.657 176.490 175.800 0.055 0.000 1.117 144 F CA -0.955 57.069 58.000 0.041 0.000 1.139 144 F CB 0.465 39.479 39.000 0.023 0.000 1.120 144 F HN 0.675 nan 8.300 nan 0.000 0.493 145 A N 1.883 124.854 122.820 0.252 0.000 2.249 145 A HA -0.001 4.319 4.320 -0.000 0.000 0.225 145 A C -0.325 177.346 177.584 0.145 0.000 2.877 145 A CA -0.793 51.350 52.037 0.176 0.000 1.820 145 A CB -2.035 17.063 19.000 0.163 0.000 0.190 145 A HN 0.744 nan 8.150 nan 0.000 0.739 146 E N 1.569 121.862 120.200 0.155 0.000 1.896 146 E HA 0.165 4.515 4.350 -0.000 0.000 0.276 146 E C 1.534 178.226 176.600 0.154 0.000 1.171 146 E CA 0.281 56.778 56.400 0.162 0.000 1.118 146 E CB 0.087 29.889 29.700 0.171 0.000 1.077 146 E HN 0.729 nan 8.360 nan 0.000 0.452 147 S N 1.251 117.034 115.700 0.139 0.000 2.356 147 S HA 0.003 4.473 4.470 -0.000 0.000 0.219 147 S C 1.493 176.169 174.600 0.127 0.000 1.036 147 S CA 0.483 58.749 58.200 0.110 0.000 0.965 147 S CB 0.302 63.551 63.200 0.082 0.000 0.864 147 S HN 0.382 nan 8.310 nan 0.000 0.471 148 G N 0.056 108.960 108.800 0.173 0.000 5.077 148 G HA2 0.414 4.374 3.960 -0.000 0.000 0.230 148 G HA3 0.414 4.374 3.960 -0.000 0.000 0.230 148 G C 0.358 175.524 174.900 0.443 0.000 0.924 148 G CA -0.250 45.007 45.100 0.260 0.000 0.770 148 G HN 0.296 nan 8.290 nan 0.000 0.512 149 Q N -0.185 119.814 119.800 0.331 0.000 2.061 149 Q HA 0.253 4.593 4.340 -0.000 0.000 0.195 149 Q C 0.660 176.771 176.000 0.185 0.000 0.967 149 Q CA 1.247 57.187 55.803 0.228 0.000 0.829 149 Q CB 0.474 29.303 28.738 0.151 0.000 0.900 149 Q HN 0.248 nan 8.270 nan 0.000 0.450 150 V N 1.255 121.312 119.914 0.239 0.000 2.525 150 V HA 0.491 4.611 4.120 -0.000 0.000 0.299 150 V C -1.246 175.106 176.094 0.429 0.000 1.034 150 V CA -0.970 61.439 62.300 0.182 0.000 0.863 150 V CB 0.994 32.868 31.823 0.085 0.000 0.999 150 V HN 0.323 nan 8.190 nan 0.000 0.423 151 Y N 3.489 123.946 120.300 0.262 0.000 2.713 151 Y HA 0.866 5.416 4.550 -0.000 0.000 0.335 151 Y C -1.882 173.818 175.900 -0.333 0.000 1.222 151 Y CA -1.907 56.180 58.100 -0.022 0.000 1.061 151 Y CB 1.586 40.010 38.460 -0.060 0.000 1.314 151 Y HN 0.539 nan 8.280 nan 0.000 0.453 152 F N 0.703 120.202 119.950 -0.752 0.000 2.628 152 F HA 0.892 5.419 4.527 -0.000 0.000 0.309 152 F C -0.891 174.431 175.800 -0.797 0.000 1.108 152 F CA -0.516 56.947 58.000 -0.895 0.000 0.971 152 F CB 2.207 40.363 39.000 -1.406 0.000 1.279 152 F HN 1.074 nan 8.300 nan 0.000 0.441 153 G N 4.940 112.783 108.800 -1.595 0.000 2.703 153 G HA2 0.604 4.564 3.960 -0.000 0.000 0.294 153 G HA3 0.604 4.564 3.960 -0.000 0.000 0.294 153 G C -2.085 171.997 174.900 -1.365 0.000 1.451 153 G CA -0.574 43.627 45.100 -1.499 0.000 0.869 153 G HN 1.095 nan 8.290 nan 0.000 0.516 154 I N -1.427 118.746 120.570 -0.662 0.000 2.892 154 I HA 0.867 5.037 4.170 -0.000 0.000 0.306 154 I C -1.330 174.817 176.117 0.050 0.000 1.078 154 I CA -1.309 59.869 61.300 -0.203 0.000 1.032 154 I CB 2.425 40.357 38.000 -0.113 0.000 1.229 154 I HN 0.373 nan 8.210 nan 0.000 0.435 155 I N 2.463 123.115 120.570 0.138 0.000 3.006 155 I HA 0.789 4.958 4.170 -0.000 0.000 0.306 155 I C -0.560 175.499 176.117 -0.096 0.000 1.250 155 I CA -0.450 60.884 61.300 0.057 0.000 0.996 155 I CB 2.227 40.273 38.000 0.076 0.000 1.261 155 I HN 1.008 nan 8.210 nan 0.000 0.442 156 A N 4.494 127.145 122.820 -0.282 0.000 2.479 156 A HA 0.985 5.305 4.320 -0.000 0.000 0.296 156 A C -1.649 175.756 177.584 -0.299 0.000 1.121 156 A CA -0.317 51.381 52.037 -0.565 0.000 0.743 156 A CB 2.231 20.539 19.000 -1.153 0.000 1.323 156 A HN 0.482 nan 8.150 nan 0.000 0.415 157 L N 0.000 121.060 121.223 -0.272 0.000 2.949 157 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 157 L CA 0.000 54.751 54.840 -0.149 0.000 0.813 157 L CB 0.000 42.001 42.059 -0.097 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502