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 1voq_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.337 176.300 0.062 0.000 2.045 5 D CA 0.000 54.048 54.000 0.080 0.000 0.868 5 D CB 0.000 40.832 40.800 0.053 0.000 0.688 6 F N 1.004 120.960 119.950 0.009 0.000 2.545 6 F HA 0.235 4.762 4.527 0.000 0.000 0.348 6 F C 1.417 177.224 175.800 0.012 0.000 1.163 6 F CA 0.352 58.359 58.000 0.011 0.000 1.331 6 F CB 0.626 39.634 39.000 0.014 0.000 1.138 6 F HN 0.325 nan 8.300 nan 0.000 0.602 7 E N 1.408 121.717 120.200 0.181 0.000 2.518 7 E HA 0.139 4.489 4.350 0.000 0.000 0.240 7 E C -1.204 175.467 176.600 0.118 0.000 0.996 7 E CA -0.683 55.784 56.400 0.111 0.000 0.768 7 E CB 0.709 30.442 29.700 0.055 0.000 1.329 7 E HN 0.420 nan 8.360 nan 0.000 0.408 8 E N 2.958 123.229 120.200 0.118 0.000 2.366 8 E HA 0.083 4.433 4.350 0.000 0.000 0.266 8 E C -1.101 175.540 176.600 0.069 0.000 1.015 8 E CA 0.441 56.900 56.400 0.099 0.000 0.906 8 E CB 0.495 30.240 29.700 0.075 0.000 0.979 8 E HN 0.219 nan 8.360 nan 0.000 0.443 9 K N 3.787 124.227 120.400 0.068 0.000 2.397 9 K HA 0.437 4.757 4.320 0.000 0.000 0.253 9 K C -0.721 175.908 176.600 0.049 0.000 0.932 9 K CA -0.855 55.462 56.287 0.051 0.000 0.795 9 K CB 1.645 34.173 32.500 0.047 0.000 1.159 9 K HN 0.320 nan 8.250 nan 0.000 0.424 10 M N 2.183 121.804 119.600 0.036 0.000 2.649 10 M HA 0.434 4.914 4.480 0.000 0.000 0.294 10 M C 0.389 176.706 176.300 0.028 0.000 1.206 10 M CA -0.509 54.810 55.300 0.032 0.000 0.928 10 M CB 0.619 33.230 32.600 0.018 0.000 1.571 10 M HN 0.487 nan 8.290 nan 0.000 0.501 11 I N 0.076 120.663 120.570 0.027 0.000 4.722 11 I HA 0.456 4.626 4.170 0.000 0.000 0.171 11 I C -0.234 175.892 176.117 0.014 0.000 0.586 11 I CA -0.240 61.074 61.300 0.023 0.000 2.780 11 I CB -0.489 37.530 38.000 0.031 0.000 1.397 11 I HN 0.495 nan 8.210 nan 0.000 0.505 12 L N 1.355 122.587 121.223 0.016 0.000 2.271 12 L HA 0.786 5.126 4.340 0.000 0.000 0.265 12 L C -0.469 176.415 176.870 0.024 0.000 1.013 12 L CA -0.849 53.999 54.840 0.013 0.000 0.820 12 L CB 1.122 43.186 42.059 0.008 0.000 1.352 12 L HN 0.597 nan 8.230 nan 0.000 0.443 13 I N -1.365 119.224 120.570 0.032 0.000 3.195 13 I HA 0.826 4.996 4.170 0.000 0.000 0.313 13 I C -0.991 175.183 176.117 0.094 0.000 1.237 13 I CA -1.047 60.297 61.300 0.072 0.000 0.963 13 I CB 2.522 40.556 38.000 0.056 0.000 1.278 13 I HN 0.921 nan 8.210 nan 0.000 0.460 14 R N 1.018 121.615 120.500 0.162 0.000 2.643 14 R HA 0.582 4.922 4.340 0.000 0.000 0.269 14 R C -0.253 176.081 176.300 0.057 0.000 1.037 14 R CA -0.943 55.213 56.100 0.093 0.000 0.894 14 R CB 1.828 32.138 30.300 0.016 0.000 1.238 14 R HN 0.552 nan 8.270 nan 0.000 0.459 15 R N 0.697 121.174 120.500 -0.038 0.000 2.171 15 R HA -0.117 4.223 4.340 0.000 0.000 0.226 15 R C 0.148 176.025 176.300 -0.705 0.000 1.113 15 R CA 2.294 58.204 56.100 -0.317 0.000 0.887 15 R CB -1.095 29.086 30.300 -0.199 0.000 0.830 15 R HN 0.942 nan 8.270 nan 0.000 0.432 16 T N 0.254 114.574 114.554 -0.389 0.000 0.620 16 T HA -0.144 4.206 4.350 0.000 0.000 0.765 16 T C -0.180 174.287 174.700 -0.389 0.000 0.991 16 T CA 0.358 62.267 62.100 -0.318 0.000 4.032 16 T CB -0.284 68.454 68.868 -0.217 0.000 2.276 16 T HN 0.540 nan 8.240 nan 0.000 0.392 17 A N 4.942 127.635 122.820 -0.212 0.000 2.624 17 A HA 0.921 5.241 4.320 0.000 0.000 0.267 17 A C 0.362 177.954 177.584 0.014 0.000 1.282 17 A CA -0.511 51.501 52.037 -0.042 0.000 0.934 17 A CB 1.072 20.138 19.000 0.111 0.000 1.510 17 A HN 1.021 nan 8.150 nan 0.000 0.477 18 R N -1.006 119.538 120.500 0.074 0.000 2.856 18 R HA 0.646 4.986 4.340 0.000 0.000 0.258 18 R C -1.058 175.258 176.300 0.027 0.000 1.066 18 R CA -0.661 55.460 56.100 0.035 0.000 1.045 18 R CB 1.284 31.601 30.300 0.030 0.000 1.178 18 R HN 0.661 nan 8.270 nan 0.000 0.499 19 M N 2.350 121.958 119.600 0.013 0.000 2.395 19 M HA 0.261 4.741 4.480 0.000 0.000 0.307 19 M C -1.085 175.217 176.300 0.002 0.000 1.091 19 M CA -0.143 55.162 55.300 0.008 0.000 0.919 19 M CB 1.879 34.482 32.600 0.006 0.000 1.662 19 M HN 0.852 nan 8.290 nan 0.000 0.440 20 Q N 2.911 122.711 119.800 -0.000 0.000 1.574 20 Q HA 0.714 5.054 4.340 0.000 0.000 0.159 20 Q C -1.794 174.204 176.000 -0.003 0.000 0.401 20 Q CA 0.400 56.200 55.803 -0.004 0.000 0.683 20 Q CB 1.199 29.931 28.738 -0.011 0.000 0.829 20 Q HN 0.821 nan 8.270 nan 0.000 0.152 21 A N -1.232 121.584 122.820 -0.006 0.000 2.583 21 A HA 0.576 4.896 4.320 0.000 0.000 0.292 21 A C 0.362 177.942 177.584 -0.007 0.000 1.045 21 A CA 0.874 52.908 52.037 -0.004 0.000 0.672 21 A CB 0.428 19.426 19.000 -0.004 0.000 1.283 21 A HN 1.284 nan 8.150 nan 0.000 0.419 22 G N 0.183 108.980 108.800 -0.004 0.000 5.306 22 G HA2 0.218 4.178 3.960 0.000 0.000 0.318 22 G HA3 0.218 4.178 3.960 0.000 0.000 0.318 22 G C 1.305 176.201 174.900 -0.007 0.000 1.413 22 G CA 1.004 46.101 45.100 -0.006 0.000 0.981 22 G HN 2.527 nan 8.290 nan 0.000 0.788 23 G N -0.105 108.683 108.800 -0.019 0.000 2.454 23 G HA2 0.622 4.582 3.960 0.000 0.000 0.329 23 G HA3 0.622 4.582 3.960 0.000 0.000 0.329 23 G C -0.278 174.597 174.900 -0.041 0.000 1.177 23 G CA -0.604 44.479 45.100 -0.029 0.000 0.951 23 G HN 0.566 nan 8.290 nan 0.000 0.485 24 R N 1.592 122.066 120.500 -0.043 0.000 2.308 24 R HA 0.205 4.545 4.340 0.000 0.000 0.325 24 R C -0.274 175.820 176.300 -0.343 0.000 1.161 24 R CA -0.498 55.578 56.100 -0.039 0.000 1.022 24 R CB 0.661 31.071 30.300 0.184 0.000 1.091 24 R HN 0.160 nan 8.270 nan 0.000 0.497 25 R N 4.108 124.451 120.500 -0.262 0.000 3.070 25 R HA 0.124 4.464 4.340 0.000 0.000 0.252 25 R C -0.192 175.961 176.300 -0.245 0.000 1.370 25 R CA -0.270 55.620 56.100 -0.349 0.000 1.482 25 R CB -0.268 29.927 30.300 -0.174 0.000 1.220 25 R HN 0.324 nan 8.270 nan 0.000 0.622 26 F N -0.173 119.771 119.950 -0.010 0.000 2.284 26 F HA 0.615 5.142 4.527 0.000 0.000 0.297 26 F C 0.478 176.274 175.800 -0.006 0.000 1.215 26 F CA -1.142 56.826 58.000 -0.054 0.000 1.120 26 F CB 0.548 39.453 39.000 -0.157 0.000 1.426 26 F HN -0.083 nan 8.300 nan 0.000 0.514 27 R N -0.139 120.517 120.500 0.259 0.000 2.535 27 R HA 0.396 4.736 4.340 0.000 0.000 0.274 27 R C -1.437 174.913 176.300 0.083 0.000 1.090 27 R CA -0.588 55.641 56.100 0.214 0.000 0.930 27 R CB 1.586 31.939 30.300 0.088 0.000 1.223 27 R HN 0.509 nan 8.270 nan 0.000 0.441 28 F N 0.448 120.407 119.950 0.015 0.000 2.465 28 F HA 0.741 5.268 4.527 0.000 0.000 0.200 28 F C 1.264 177.019 175.800 -0.075 0.000 0.882 28 F CA -0.076 57.901 58.000 -0.039 0.000 1.036 28 F CB 0.525 39.494 39.000 -0.053 0.000 2.209 28 F HN 0.587 nan 8.300 nan 0.000 0.669 29 G N -1.154 107.752 108.800 0.177 0.000 2.443 29 G HA2 0.623 4.583 3.960 0.000 0.000 0.303 29 G HA3 0.623 4.583 3.960 0.000 0.000 0.303 29 G C -1.931 173.004 174.900 0.058 0.000 1.613 29 G CA -0.000 45.114 45.100 0.024 0.000 0.879 29 G HN 0.823 nan 8.290 nan 0.000 0.632 30 A N 0.475 123.312 122.820 0.028 0.000 2.765 30 A HA 0.999 5.319 4.320 0.000 0.000 0.305 30 A C -1.553 176.070 177.584 0.065 0.000 1.229 30 A CA -0.746 51.318 52.037 0.046 0.000 0.653 30 A CB 0.961 19.975 19.000 0.024 0.000 1.375 30 A HN 1.351 nan 8.150 nan 0.000 0.540 31 L N -0.712 120.548 121.223 0.061 0.000 2.465 31 L HA 0.691 5.031 4.340 0.000 0.000 0.257 31 L C -1.536 175.380 176.870 0.076 0.000 0.988 31 L CA -0.965 53.921 54.840 0.077 0.000 0.827 31 L CB 2.407 44.514 42.059 0.079 0.000 1.397 31 L HN 0.428 nan 8.230 nan 0.000 0.410 32 V N 2.059 122.034 119.914 0.101 0.000 2.488 32 V HA 0.267 4.387 4.120 0.000 0.000 0.293 32 V C -0.234 175.931 176.094 0.118 0.000 1.027 32 V CA -0.655 61.706 62.300 0.100 0.000 0.862 32 V CB 2.030 33.916 31.823 0.104 0.000 1.008 32 V HN 0.421 nan 8.190 nan 0.000 0.428 33 V N 5.766 125.738 119.914 0.097 0.000 2.439 33 V HA 0.157 4.277 4.120 0.000 0.000 0.271 33 V C 0.560 176.718 176.094 0.106 0.000 1.040 33 V CA 0.121 62.480 62.300 0.097 0.000 1.002 33 V CB 1.301 33.167 31.823 0.073 0.000 1.000 33 V HN 0.698 nan 8.190 nan 0.000 0.477 34 V N 4.679 124.667 119.914 0.123 0.000 2.838 34 V HA 0.363 4.483 4.120 0.000 0.000 0.363 34 V C 1.201 177.371 176.094 0.126 0.000 1.324 34 V CA 0.059 62.455 62.300 0.159 0.000 1.220 34 V CB 0.070 32.008 31.823 0.192 0.000 1.328 34 V HN 0.879 nan 8.190 nan 0.000 0.595 35 G N 1.410 110.250 108.800 0.067 0.000 2.590 35 G HA2 0.216 4.176 3.960 0.000 0.000 0.276 35 G HA3 0.216 4.176 3.960 0.000 0.000 0.276 35 G C 0.419 175.285 174.900 -0.057 0.000 1.337 35 G CA 0.677 45.786 45.100 0.015 0.000 1.030 35 G HN 0.593 nan 8.290 nan 0.000 0.534 36 D N -2.258 118.087 120.400 -0.092 0.000 2.582 36 D HA 0.047 4.687 4.640 0.000 0.000 0.246 36 D C 0.473 176.704 176.300 -0.115 0.000 1.334 36 D CA -0.549 53.348 54.000 -0.172 0.000 0.805 36 D CB 0.008 40.686 40.800 -0.202 0.000 1.087 36 D HN 0.508 nan 8.370 nan 0.000 0.499 37 R N -0.062 120.396 120.500 -0.069 0.000 3.267 37 R HA -0.238 4.102 4.340 0.000 0.000 0.254 37 R C 0.372 176.644 176.300 -0.047 0.000 0.993 37 R CA 0.982 57.053 56.100 -0.048 0.000 0.670 37 R CB -1.702 28.569 30.300 -0.050 0.000 1.125 37 R HN 0.337 nan 8.270 nan 0.000 0.434 38 Q N -2.409 117.366 119.800 -0.042 0.000 2.093 38 Q HA 0.149 4.489 4.340 0.000 0.000 0.188 38 Q C 0.910 176.894 176.000 -0.027 0.000 0.697 38 Q CA 1.265 57.046 55.803 -0.037 0.000 0.827 38 Q CB 0.974 29.684 28.738 -0.047 0.000 1.250 38 Q HN 0.337 nan 8.270 nan 0.000 0.413 39 G N -0.172 108.612 108.800 -0.026 0.000 4.338 39 G HA2 0.014 3.974 3.960 0.000 0.000 0.195 39 G HA3 0.014 3.974 3.960 0.000 0.000 0.195 39 G C -0.753 174.140 174.900 -0.011 0.000 1.164 39 G CA -0.453 44.638 45.100 -0.015 0.000 0.872 39 G HN 0.006 nan 8.290 nan 0.000 0.301 40 R N 1.346 121.835 120.500 -0.019 0.000 2.513 40 R HA 0.380 4.720 4.340 0.000 0.000 0.333 40 R C -0.166 176.133 176.300 -0.002 0.000 0.925 40 R CA 0.782 56.874 56.100 -0.014 0.000 1.072 40 R CB 0.421 30.708 30.300 -0.022 0.000 0.914 40 R HN 0.565 nan 8.270 nan 0.000 0.408 41 V N -0.621 119.301 119.914 0.014 0.000 3.049 41 V HA 0.972 5.092 4.120 0.000 0.000 0.309 41 V C -0.083 176.043 176.094 0.053 0.000 1.148 41 V CA -0.856 61.467 62.300 0.039 0.000 0.990 41 V CB 2.381 34.231 31.823 0.045 0.000 1.039 41 V HN 0.763 nan 8.190 nan 0.000 0.430 42 G N 1.412 110.265 108.800 0.089 0.000 2.704 42 G HA2 0.659 4.619 3.960 0.000 0.000 0.293 42 G HA3 0.659 4.619 3.960 0.000 0.000 0.293 42 G C -1.251 173.786 174.900 0.229 0.000 1.421 42 G CA -0.790 44.391 45.100 0.134 0.000 0.870 42 G HN 0.851 nan 8.290 nan 0.000 0.492 43 L N 0.016 121.475 121.223 0.394 0.000 2.718 43 L HA 0.918 5.258 4.340 0.000 0.000 0.166 43 L C 1.149 178.246 176.870 0.379 0.000 1.893 43 L CA -0.324 54.697 54.840 0.302 0.000 2.845 43 L CB 0.938 43.112 42.059 0.192 0.000 2.993 43 L HN 0.818 nan 8.230 nan 0.000 0.684 44 G N -1.177 107.715 108.800 0.153 0.000 2.523 44 G HA2 0.458 4.418 3.960 0.000 0.000 0.291 44 G HA3 0.458 4.418 3.960 0.000 0.000 0.291 44 G C -2.400 172.546 174.900 0.076 0.000 1.450 44 G CA -0.323 44.874 45.100 0.162 0.000 0.790 44 G HN 0.099 nan 8.290 nan 0.000 0.496 45 F N 0.349 120.276 119.950 -0.038 0.000 2.561 45 F HA 0.784 5.311 4.527 0.000 0.000 0.313 45 F C 0.017 175.844 175.800 0.045 0.000 1.126 45 F CA -0.295 57.682 58.000 -0.038 0.000 0.918 45 F CB 2.509 41.461 39.000 -0.079 0.000 1.199 45 F HN 1.062 nan 8.300 nan 0.000 0.444 46 G N 5.709 114.178 108.800 -0.552 0.000 2.020 46 G HA2 0.395 4.355 3.960 0.000 0.000 0.304 46 G HA3 0.395 4.355 3.960 0.000 0.000 0.304 46 G C -2.249 172.433 174.900 -0.363 0.000 1.500 46 G CA -1.128 43.742 45.100 -0.384 0.000 1.120 46 G HN 0.681 nan 8.290 nan 0.000 0.555 47 K N 0.973 121.148 120.400 -0.376 0.000 2.274 47 K HA 0.917 5.237 4.320 0.000 0.000 0.262 47 K C -0.382 176.207 176.600 -0.017 0.000 0.961 47 K CA -0.872 55.318 56.287 -0.162 0.000 0.833 47 K CB 2.703 35.088 32.500 -0.192 0.000 1.102 47 K HN 1.150 nan 8.250 nan 0.000 0.436 48 A N 3.013 125.907 122.820 0.123 0.000 2.583 48 A HA 0.444 4.764 4.320 0.000 0.000 0.292 48 A C -2.584 175.217 177.584 0.362 0.000 1.045 48 A CA -1.172 50.961 52.037 0.160 0.000 0.672 48 A CB 1.068 20.105 19.000 0.061 0.000 1.283 48 A HN 0.560 nan 8.150 nan 0.000 0.419 49 P HA -0.071 nan 4.420 nan 0.000 0.205 49 P C 0.010 177.510 177.300 0.332 0.000 1.203 49 P CA 1.073 64.542 63.100 0.615 0.000 0.926 49 P CB -0.223 31.600 31.700 0.204 0.000 0.767 50 E N 0.173 120.462 120.200 0.148 0.000 2.415 50 E HA 0.002 4.352 4.350 0.000 0.000 0.263 50 E C 1.691 178.254 176.600 -0.063 0.000 0.995 50 E CA 0.004 56.422 56.400 0.031 0.000 0.915 50 E CB 0.553 30.264 29.700 0.019 0.000 0.951 50 E HN -0.075 nan 8.360 nan 0.000 0.449 51 V N 5.616 125.443 119.914 -0.145 0.000 2.282 51 V HA -0.249 3.871 4.120 0.000 0.000 0.249 51 V C -0.799 175.237 176.094 -0.097 0.000 1.057 51 V CA 1.956 64.148 62.300 -0.180 0.000 1.032 51 V CB -1.412 30.304 31.823 -0.178 0.000 0.645 51 V HN 0.573 nan 8.190 nan 0.000 0.447 52 P HA -0.122 nan 4.420 nan 0.000 0.221 52 P C 1.714 178.996 177.300 -0.031 0.000 1.145 52 P CA 1.262 64.338 63.100 -0.039 0.000 0.795 52 P CB -0.069 31.614 31.700 -0.029 0.000 0.775 53 L N -1.171 120.035 121.223 -0.028 0.000 1.993 53 L HA -0.032 4.308 4.340 0.000 0.000 0.206 53 L C 1.405 178.261 176.870 -0.023 0.000 1.074 53 L CA 0.859 55.688 54.840 -0.018 0.000 0.746 53 L CB -1.336 40.722 42.059 -0.002 0.000 0.896 53 L HN -0.149 nan 8.230 nan 0.000 0.435 54 A N -0.012 122.789 122.820 -0.031 0.000 2.805 54 A HA 0.462 4.782 4.320 0.000 0.000 0.301 54 A C 0.263 177.826 177.584 -0.036 0.000 1.557 54 A CA -0.097 51.916 52.037 -0.038 0.000 1.254 54 A CB -0.210 18.765 19.000 -0.041 0.000 1.114 54 A HN 0.154 nan 8.150 nan 0.000 0.553 55 V N 1.449 121.353 119.914 -0.016 0.000 5.619 55 V HA 0.057 4.177 4.120 0.000 0.000 0.099 55 V C 1.870 177.977 176.094 0.023 0.000 0.898 55 V CA 0.462 62.760 62.300 -0.004 0.000 1.288 55 V CB -0.573 31.244 31.823 -0.010 0.000 2.171 55 V HN 0.676 nan 8.190 nan 0.000 0.497 56 Q N 1.075 120.890 119.800 0.025 0.000 2.291 56 Q HA -0.146 4.194 4.340 0.000 0.000 0.206 56 Q C 1.895 177.945 176.000 0.083 0.000 0.976 56 Q CA 2.065 57.897 55.803 0.048 0.000 0.875 56 Q CB -0.551 28.205 28.738 0.031 0.000 0.927 56 Q HN 0.556 nan 8.270 nan 0.000 0.450 57 K N -0.925 119.511 120.400 0.059 0.000 2.160 57 K HA -0.181 4.139 4.320 0.000 0.000 0.206 57 K C 1.586 178.284 176.600 0.163 0.000 1.047 57 K CA 1.348 57.681 56.287 0.076 0.000 0.930 57 K CB -0.205 32.307 32.500 0.020 0.000 0.720 57 K HN 0.309 nan 8.250 nan 0.000 0.450 58 A N 0.184 123.086 122.820 0.136 0.000 1.975 58 A HA 0.078 4.398 4.320 0.000 0.000 0.215 58 A C 2.216 179.940 177.584 0.233 0.000 1.170 58 A CA 1.082 53.232 52.037 0.187 0.000 0.656 58 A CB -0.550 18.519 19.000 0.114 0.000 0.821 58 A HN 0.480 nan 8.150 nan 0.000 0.449 59 G N -1.793 107.113 108.800 0.176 0.000 2.535 59 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 59 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 59 G C 1.334 176.338 174.900 0.174 0.000 1.122 59 G CA 1.146 46.337 45.100 0.152 0.000 0.769 59 G HN 0.579 nan 8.290 nan 0.000 0.549 60 Y N -0.081 120.285 120.300 0.110 0.000 2.314 60 Y HA -0.053 4.497 4.550 0.000 0.000 0.293 60 Y C 2.251 178.234 175.900 0.138 0.000 1.129 60 Y CA 0.945 59.104 58.100 0.099 0.000 1.201 60 Y CB -0.258 38.261 38.460 0.098 0.000 0.999 60 Y HN 0.287 nan 8.280 nan 0.000 0.541 61 Y N 0.381 120.713 120.300 0.054 0.000 2.352 61 Y HA -0.014 4.536 4.550 0.000 0.000 0.292 61 Y C 2.084 177.956 175.900 -0.047 0.000 1.136 61 Y CA 0.971 59.071 58.100 -0.001 0.000 1.227 61 Y CB -0.461 38.071 38.460 0.121 0.000 0.991 61 Y HN 0.100 nan 8.280 nan 0.000 0.545 62 A N 0.279 123.126 122.820 0.046 0.000 2.215 62 A HA 0.067 4.387 4.320 0.000 0.000 0.208 62 A C 1.386 178.894 177.584 -0.126 0.000 1.296 62 A CA 0.392 52.419 52.037 -0.017 0.000 0.918 62 A CB -0.715 18.343 19.000 0.098 0.000 0.806 62 A HN 0.481 nan 8.150 nan 0.000 0.490 63 R N -0.705 119.636 120.500 -0.266 0.000 2.668 63 R HA 0.318 4.658 4.340 0.000 0.000 0.435 63 R C -0.272 175.841 176.300 -0.312 0.000 1.059 63 R CA -0.053 55.891 56.100 -0.260 0.000 1.073 63 R CB 0.336 30.453 30.300 -0.305 0.000 1.401 63 R HN 0.240 nan 8.270 nan 0.000 0.590 64 R N -0.516 119.758 120.500 -0.375 0.000 2.780 64 R HA 0.123 4.463 4.340 0.000 0.000 0.280 64 R C -1.481 174.558 176.300 -0.435 0.000 1.016 64 R CA -1.141 54.753 56.100 -0.343 0.000 0.854 64 R CB 0.845 30.946 30.300 -0.332 0.000 1.293 64 R HN 0.202 nan 8.270 nan 0.000 0.483 65 N N 1.075 119.600 118.700 -0.292 0.000 2.568 65 N HA -0.187 4.553 4.740 0.000 0.000 0.277 65 N C -1.413 173.998 175.510 -0.164 0.000 1.200 65 N CA 0.736 53.655 53.050 -0.218 0.000 0.702 65 N CB -0.233 38.092 38.487 -0.270 0.000 0.889 65 N HN 0.309 nan 8.380 nan 0.000 0.546 66 M N 1.343 120.879 119.600 -0.107 0.000 2.518 66 M HA 0.574 5.054 4.480 0.000 0.000 0.300 66 M C -0.569 175.705 176.300 -0.043 0.000 1.175 66 M CA -0.970 54.288 55.300 -0.069 0.000 0.890 66 M CB 1.834 34.391 32.600 -0.071 0.000 1.710 66 M HN -0.000 nan 8.290 nan 0.000 0.453 67 V N 0.642 120.541 119.914 -0.025 0.000 2.735 67 V HA 0.338 4.458 4.120 0.000 0.000 0.310 67 V C 0.084 176.170 176.094 -0.013 0.000 1.061 67 V CA -0.906 61.384 62.300 -0.017 0.000 0.913 67 V CB 2.074 33.894 31.823 -0.006 0.000 1.005 67 V HN 0.890 nan 8.190 nan 0.000 0.428 68 E N 2.732 122.924 120.200 -0.013 0.000 1.833 68 E HA 0.248 4.598 4.350 0.000 0.000 0.258 68 E C -1.084 175.512 176.600 -0.007 0.000 1.257 68 E CA 0.041 56.434 56.400 -0.011 0.000 1.003 68 E CB 0.228 29.921 29.700 -0.012 0.000 1.068 68 E HN 0.524 nan 8.360 nan 0.000 0.422 69 V N 6.502 126.412 119.914 -0.007 0.000 2.538 69 V HA 0.179 4.299 4.120 0.000 0.000 0.265 69 V C -1.971 174.118 176.094 -0.010 0.000 0.977 69 V CA -1.169 61.129 62.300 -0.005 0.000 0.852 69 V CB 0.953 32.779 31.823 0.006 0.000 1.058 69 V HN 0.572 nan 8.190 nan 0.000 0.462 70 P HA 0.239 nan 4.420 nan 0.000 0.262 70 P C -0.629 176.660 177.300 -0.019 0.000 1.339 70 P CA -0.046 63.043 63.100 -0.018 0.000 0.706 70 P CB 0.448 32.137 31.700 -0.020 0.000 1.424 71 L N -1.509 119.700 121.223 -0.022 0.000 2.371 71 L HA 0.351 4.691 4.340 0.000 0.000 0.262 71 L C -1.076 175.778 176.870 -0.027 0.000 1.006 71 L CA -0.172 54.654 54.840 -0.023 0.000 0.818 71 L CB 1.984 44.030 42.059 -0.021 0.000 1.354 71 L HN 0.112 nan 8.230 nan 0.000 0.415 72 Q N 3.399 123.181 119.800 -0.030 0.000 2.628 72 Q HA 0.290 4.630 4.340 0.000 0.000 0.397 72 Q C 0.235 176.219 176.000 -0.028 0.000 0.916 72 Q CA 0.042 55.824 55.803 -0.034 0.000 1.071 72 Q CB 0.058 28.766 28.738 -0.050 0.000 1.367 72 Q HN 0.869 nan 8.270 nan 0.000 0.404 73 N N -0.155 118.532 118.700 -0.022 0.000 2.857 73 N HA -0.342 4.398 4.740 0.000 0.000 0.242 73 N C 0.746 176.246 175.510 -0.017 0.000 0.983 73 N CA 0.786 53.825 53.050 -0.018 0.000 0.934 73 N CB -0.311 38.166 38.487 -0.018 0.000 1.115 73 N HN 0.711 nan 8.380 nan 0.000 0.593 74 G N -1.334 107.455 108.800 -0.018 0.000 3.038 74 G HA2 -0.226 3.734 3.960 0.000 0.000 0.197 74 G HA3 -0.226 3.734 3.960 0.000 0.000 0.197 74 G C 0.068 174.959 174.900 -0.016 0.000 1.925 74 G CA 0.480 45.572 45.100 -0.015 0.000 1.405 74 G HN 0.611 nan 8.290 nan 0.000 0.524 75 T N 2.327 116.871 114.554 -0.017 0.000 2.855 75 T HA 0.457 4.807 4.350 0.000 0.000 0.322 75 T C 1.065 175.746 174.700 -0.032 0.000 1.088 75 T CA 0.438 62.527 62.100 -0.018 0.000 1.104 75 T CB -0.151 68.706 68.868 -0.017 0.000 0.996 75 T HN 0.959 nan 8.240 nan 0.000 0.549 76 I N 3.641 124.192 120.570 -0.031 0.000 2.532 76 I HA 0.387 4.557 4.170 0.000 0.000 0.292 76 I C -1.363 174.680 176.117 -0.124 0.000 1.014 76 I CA -2.495 58.768 61.300 -0.061 0.000 1.340 76 I CB 1.153 39.147 38.000 -0.011 0.000 1.422 76 I HN 0.428 nan 8.210 nan 0.000 0.528 77 P HA -0.135 nan 4.420 nan 0.000 0.221 77 P C -0.314 176.748 177.300 -0.396 0.000 1.145 77 P CA 1.729 64.579 63.100 -0.417 0.000 0.795 77 P CB -0.186 31.145 31.700 -0.615 0.000 0.775 78 H N -3.181 115.891 119.070 0.004 0.000 3.150 78 H HA 0.521 5.077 4.556 0.000 0.000 0.270 78 H C -0.840 174.492 175.328 0.007 0.000 1.573 78 H CA -0.863 55.188 56.048 0.005 0.000 1.195 78 H CB -0.538 29.227 29.762 0.005 0.000 1.874 78 H HN -0.360 nan 8.280 nan 0.000 0.691 79 E N 0.774 121.096 120.200 0.203 0.000 3.105 79 E HA 0.285 4.635 4.350 0.000 0.000 0.219 79 E C -0.368 176.252 176.600 0.035 0.000 1.064 79 E CA -0.208 56.251 56.400 0.098 0.000 1.342 79 E CB -0.125 29.609 29.700 0.057 0.000 1.295 79 E HN 0.511 nan 8.360 nan 0.000 0.438 80 I N -2.020 118.558 120.570 0.012 0.000 2.472 80 I HA 0.418 4.588 4.170 0.000 0.000 0.290 80 I C -0.120 176.000 176.117 0.005 0.000 1.016 80 I CA -0.331 60.924 61.300 -0.074 0.000 1.348 80 I CB 1.082 38.943 38.000 -0.232 0.000 1.417 80 I HN -0.030 nan 8.210 nan 0.000 0.521 81 E N 5.080 125.281 120.200 0.002 0.000 4.090 81 E HA 0.231 4.581 4.350 0.000 0.000 0.235 81 E C -1.071 175.549 176.600 0.033 0.000 1.187 81 E CA -0.466 55.951 56.400 0.028 0.000 1.308 81 E CB 1.347 31.065 29.700 0.029 0.000 1.222 81 E HN 0.535 nan 8.360 nan 0.000 0.414 82 V N 2.230 122.162 119.914 0.030 0.000 2.644 82 V HA -0.086 4.034 4.120 0.000 0.000 0.305 82 V C 0.653 176.801 176.094 0.090 0.000 1.053 82 V CA 0.497 62.823 62.300 0.045 0.000 1.186 82 V CB -0.158 31.683 31.823 0.029 0.000 0.895 82 V HN 0.467 nan 8.190 nan 0.000 0.490 83 E N 4.234 124.496 120.200 0.104 0.000 2.212 83 E HA 0.733 5.083 4.350 0.000 0.000 0.270 83 E C -1.019 175.725 176.600 0.239 0.000 0.956 83 E CA -0.783 55.703 56.400 0.143 0.000 0.825 83 E CB 2.084 31.841 29.700 0.095 0.000 1.167 83 E HN 0.442 nan 8.360 nan 0.000 0.400 84 F N 1.466 121.448 119.950 0.054 0.000 3.482 84 F HA 0.485 5.012 4.527 0.000 0.000 0.383 84 F C -0.223 175.602 175.800 0.042 0.000 1.242 84 F CA 0.583 58.596 58.000 0.022 0.000 1.339 84 F CB 0.949 39.941 39.000 -0.014 0.000 1.855 84 F HN 0.896 nan 8.300 nan 0.000 0.731 85 G N 3.108 111.702 108.800 -0.344 0.000 2.178 85 G HA2 0.464 4.424 3.960 0.000 0.000 0.147 85 G HA3 0.464 4.424 3.960 0.000 0.000 0.147 85 G C -0.925 173.932 174.900 -0.072 0.000 1.245 85 G CA -0.095 44.845 45.100 -0.266 0.000 1.275 85 G HN 1.527 nan 8.290 nan 0.000 0.491 86 A N -0.030 122.805 122.820 0.026 0.000 3.308 86 A HA 0.805 5.125 4.320 0.000 0.000 0.275 86 A C 0.144 177.742 177.584 0.022 0.000 0.950 86 A CA 1.044 53.087 52.037 0.011 0.000 0.987 86 A CB 0.203 19.201 19.000 -0.002 0.000 1.146 86 A HN 1.322 nan 8.150 nan 0.000 0.488 87 S N 0.229 115.959 115.700 0.049 0.000 2.690 87 S HA 0.730 5.200 4.470 0.000 0.000 0.291 87 S C -0.092 174.523 174.600 0.025 0.000 1.138 87 S CA -0.568 57.651 58.200 0.032 0.000 1.013 87 S CB 1.533 64.784 63.200 0.086 0.000 1.053 87 S HN 0.488 nan 8.310 nan 0.000 0.539 88 K N 1.923 122.330 120.400 0.012 0.000 2.767 88 K HA 0.392 4.712 4.320 0.000 0.000 0.286 88 K C -1.958 174.647 176.600 0.009 0.000 1.177 88 K CA -0.129 56.166 56.287 0.012 0.000 1.078 88 K CB 0.399 32.901 32.500 0.004 0.000 1.358 88 K HN 0.408 nan 8.250 nan 0.000 0.531 89 I N 3.122 123.704 120.570 0.019 0.000 2.934 89 I HA 0.478 4.649 4.170 0.000 0.000 0.306 89 I C -1.007 175.123 176.117 0.021 0.000 1.110 89 I CA -1.076 60.234 61.300 0.017 0.000 1.019 89 I CB 2.486 40.498 38.000 0.021 0.000 1.227 89 I HN 0.227 nan 8.210 nan 0.000 0.434 90 V N 6.344 126.270 119.914 0.019 0.000 2.495 90 V HA 0.563 4.683 4.120 0.000 0.000 0.298 90 V C -0.305 175.804 176.094 0.025 0.000 1.031 90 V CA -0.570 61.743 62.300 0.020 0.000 0.871 90 V CB 1.867 33.699 31.823 0.015 0.000 0.988 90 V HN 0.431 nan 8.190 nan 0.000 0.432 91 L N 4.352 125.593 121.223 0.030 0.000 2.401 91 L HA 0.811 5.151 4.340 0.000 0.000 0.266 91 L C -0.468 176.426 176.870 0.040 0.000 0.991 91 L CA -0.676 54.187 54.840 0.037 0.000 0.818 91 L CB 2.241 44.329 42.059 0.050 0.000 1.321 91 L HN 0.463 nan 8.230 nan 0.000 0.413 92 K N 3.244 123.667 120.400 0.038 0.000 2.575 92 K HA 0.288 4.608 4.320 0.000 0.000 0.255 92 K C -2.910 173.708 176.600 0.030 0.000 0.953 92 K CA -1.392 54.917 56.287 0.037 0.000 0.840 92 K CB 3.034 35.550 32.500 0.027 0.000 1.303 92 K HN 0.152 nan 8.250 nan 0.000 0.438 93 P HA 0.070 nan 4.420 nan 0.000 0.263 93 P C -0.090 177.216 177.300 0.010 0.000 1.345 93 P CA -0.050 63.059 63.100 0.015 0.000 1.119 93 P CB -0.021 31.683 31.700 0.008 0.000 1.363 94 A N 4.347 127.173 122.820 0.009 0.000 2.547 94 A HA 0.353 4.673 4.320 0.000 0.000 0.233 94 A C 1.008 178.594 177.584 0.003 0.000 1.067 94 A CA 0.107 52.148 52.037 0.007 0.000 0.763 94 A CB -0.161 18.842 19.000 0.006 0.000 1.007 94 A HN 0.636 nan 8.150 nan 0.000 0.506 95 A N 2.733 125.555 122.820 0.003 0.000 2.455 95 A HA 0.481 4.801 4.320 0.000 0.000 0.244 95 A C -2.200 175.383 177.584 -0.001 0.000 1.099 95 A CA -0.736 51.302 52.037 0.001 0.000 0.786 95 A CB -0.849 18.152 19.000 0.002 0.000 1.051 95 A HN 0.655 nan 8.150 nan 0.000 0.508 96 P HA 0.359 nan 4.420 nan 0.000 0.267 96 P C 0.436 177.735 177.300 -0.002 0.000 1.205 96 P CA 1.785 64.883 63.100 -0.003 0.000 0.765 96 P CB 0.679 32.376 31.700 -0.004 0.000 0.828 97 G N 1.476 110.275 108.800 -0.002 0.000 2.392 97 G HA2 -0.167 3.793 3.960 0.000 0.000 0.215 97 G HA3 -0.167 3.793 3.960 0.000 0.000 0.215 97 G C 0.468 175.367 174.900 -0.001 0.000 1.097 97 G CA 0.094 45.193 45.100 -0.002 0.000 0.840 97 G HN 0.451 nan 8.290 nan 0.000 0.492 98 T N -0.828 113.726 114.554 -0.001 0.000 3.610 98 T HA 0.753 5.103 4.350 0.000 0.000 0.209 98 T C 1.496 176.196 174.700 0.001 0.000 0.889 98 T CA 1.527 63.627 62.100 0.001 0.000 1.469 98 T CB 0.337 69.206 68.868 0.002 0.000 1.557 98 T HN 2.086 nan 8.240 nan 0.000 0.431 99 G N 0.112 108.913 108.800 0.001 0.000 2.293 99 G HA2 0.055 4.015 3.960 0.000 0.000 0.282 99 G HA3 0.055 4.015 3.960 0.000 0.000 0.282 99 G C -1.006 173.895 174.900 0.002 0.000 1.299 99 G CA -0.401 44.699 45.100 0.001 0.000 1.018 99 G HN 0.437 nan 8.290 nan 0.000 0.478 100 V N 1.272 121.188 119.914 0.003 0.000 2.836 100 V HA 0.287 4.407 4.120 0.000 0.000 0.368 100 V C 0.847 176.944 176.094 0.005 0.000 1.452 100 V CA 0.210 62.513 62.300 0.005 0.000 1.586 100 V CB -0.666 31.160 31.823 0.005 0.000 1.436 100 V HN 0.444 nan 8.190 nan 0.000 0.541 101 I N 1.686 122.260 120.570 0.005 0.000 2.664 101 I HA 0.439 4.609 4.170 0.000 0.000 0.291 101 I C 1.061 177.182 176.117 0.007 0.000 1.120 101 I CA 0.123 61.426 61.300 0.005 0.000 1.503 101 I CB -0.183 37.819 38.000 0.005 0.000 1.506 101 I HN 0.440 nan 8.210 nan 0.000 0.621 102 A N 1.631 124.456 122.820 0.008 0.000 2.580 102 A HA 0.844 5.164 4.320 0.000 0.000 0.275 102 A C 0.701 178.290 177.584 0.008 0.000 1.321 102 A CA -0.332 51.711 52.037 0.010 0.000 0.924 102 A CB -0.188 18.820 19.000 0.013 0.000 1.512 102 A HN 0.422 nan 8.150 nan 0.000 0.492 103 G N -2.221 106.584 108.800 0.008 0.000 2.594 103 G HA2 0.462 4.422 3.960 0.000 0.000 0.243 103 G HA3 0.462 4.422 3.960 0.000 0.000 0.243 103 G C 1.015 175.917 174.900 0.003 0.000 1.229 103 G CA 0.341 45.443 45.100 0.004 0.000 0.843 103 G HN 1.410 nan 8.290 nan 0.000 0.578 104 A N 0.801 123.621 122.820 0.000 0.000 2.024 104 A HA 0.009 4.329 4.320 0.000 0.000 0.220 104 A C 2.295 179.879 177.584 0.000 0.000 1.164 104 A CA 1.961 53.998 52.037 0.000 0.000 0.643 104 A CB -0.204 18.795 19.000 -0.003 0.000 0.806 104 A HN 0.535 nan 8.150 nan 0.000 0.451 105 V N -0.566 119.347 119.914 -0.002 0.000 2.436 105 V HA -0.032 4.088 4.120 0.000 0.000 0.240 105 V C -0.438 175.660 176.094 0.007 0.000 1.040 105 V CA 1.378 63.677 62.300 -0.003 0.000 1.052 105 V CB -1.358 30.455 31.823 -0.017 0.000 0.707 105 V HN 0.284 nan 8.190 nan 0.000 0.469 106 P HA -0.158 nan 4.420 nan 0.000 0.221 106 P C 1.581 178.894 177.300 0.022 0.000 1.145 106 P CA 1.275 64.387 63.100 0.020 0.000 0.795 106 P CB -0.042 31.671 31.700 0.021 0.000 0.775 107 R N 0.376 120.885 120.500 0.016 0.000 2.205 107 R HA -0.221 4.119 4.340 0.000 0.000 0.221 107 R C 2.091 178.402 176.300 0.019 0.000 1.101 107 R CA 2.355 58.465 56.100 0.015 0.000 0.869 107 R CB -1.202 29.105 30.300 0.011 0.000 0.815 107 R HN 0.070 nan 8.270 nan 0.000 0.434 108 A N 0.868 123.699 122.820 0.019 0.000 1.948 108 A HA -0.167 4.153 4.320 0.000 0.000 0.220 108 A C 2.261 179.865 177.584 0.033 0.000 1.177 108 A CA 1.892 53.944 52.037 0.024 0.000 0.636 108 A CB -0.721 18.293 19.000 0.024 0.000 0.815 108 A HN 0.531 nan 8.150 nan 0.000 0.449 109 I N -1.076 119.516 120.570 0.036 0.000 2.567 109 I HA -0.172 3.998 4.170 0.000 0.000 0.257 109 I C 1.270 177.414 176.117 0.046 0.000 1.184 109 I CA 0.978 62.307 61.300 0.049 0.000 1.451 109 I CB -0.150 37.882 38.000 0.054 0.000 1.089 109 I HN 0.250 nan 8.210 nan 0.000 0.441 110 L N -0.818 120.426 121.223 0.035 0.000 3.016 110 L HA 0.202 4.542 4.340 0.000 0.000 0.267 110 L C 1.742 178.624 176.870 0.019 0.000 1.182 110 L CA -0.012 54.845 54.840 0.028 0.000 0.997 110 L CB 0.079 42.155 42.059 0.027 0.000 1.354 110 L HN 0.062 nan 8.230 nan 0.000 0.569 111 E N 1.018 121.230 120.200 0.019 0.000 2.107 111 E HA -0.028 4.322 4.350 0.000 0.000 0.191 111 E C 1.029 177.634 176.600 0.008 0.000 0.982 111 E CA 0.804 57.211 56.400 0.013 0.000 0.809 111 E CB 0.215 29.923 29.700 0.015 0.000 0.756 111 E HN 0.406 nan 8.360 nan 0.000 0.459 112 L N 0.606 121.836 121.223 0.012 0.000 2.821 112 L HA 0.114 4.454 4.340 0.000 0.000 0.239 112 L C 0.756 177.622 176.870 -0.007 0.000 1.391 112 L CA -0.240 54.601 54.840 0.002 0.000 1.231 112 L CB 0.030 42.097 42.059 0.012 0.000 1.598 112 L HN 0.114 nan 8.230 nan 0.000 0.428 113 A N -0.634 122.181 122.820 -0.007 0.000 2.377 113 A HA 0.473 4.793 4.320 0.000 0.000 0.174 113 A C 1.052 178.628 177.584 -0.014 0.000 1.663 113 A CA 0.458 52.489 52.037 -0.010 0.000 1.219 113 A CB 0.475 19.475 19.000 0.000 0.000 1.499 113 A HN 0.416 nan 8.150 nan 0.000 0.481 114 G N 0.019 108.812 108.800 -0.011 0.000 2.738 114 G HA2 0.147 4.107 3.960 0.000 0.000 0.262 114 G HA3 0.147 4.107 3.960 0.000 0.000 0.262 114 G C -0.517 174.378 174.900 -0.009 0.000 1.032 114 G CA 0.037 45.129 45.100 -0.012 0.000 1.278 114 G HN 1.225 nan 8.290 nan 0.000 0.537 115 V N 0.873 120.784 119.914 -0.005 0.000 2.962 115 V HA 0.935 5.055 4.120 0.000 0.000 0.313 115 V C 0.605 176.698 176.094 -0.003 0.000 1.099 115 V CA 0.174 62.472 62.300 -0.004 0.000 0.971 115 V CB 2.391 34.214 31.823 0.000 0.000 1.028 115 V HN 1.239 nan 8.190 nan 0.000 0.430 116 T N 0.393 114.945 114.554 -0.003 0.000 4.824 116 T HA 0.168 4.518 4.350 0.000 0.000 0.323 116 T C -0.643 174.056 174.700 -0.002 0.000 0.887 116 T CA -0.078 62.020 62.100 -0.002 0.000 0.781 116 T CB -0.392 68.474 68.868 -0.003 0.000 0.884 116 T HN 0.782 nan 8.240 nan 0.000 0.399 117 D N 1.584 121.983 120.400 -0.002 0.000 2.785 117 D HA 0.364 5.004 4.640 0.000 0.000 0.324 117 D C -0.146 176.154 176.300 -0.001 0.000 1.523 117 D CA 0.032 54.030 54.000 -0.003 0.000 0.789 117 D CB 1.000 41.796 40.800 -0.007 0.000 1.171 117 D HN 0.509 nan 8.370 nan 0.000 0.447 118 I N 0.190 120.762 120.570 0.003 0.000 2.994 118 I HA 0.433 4.603 4.170 0.000 0.000 0.306 118 I C -0.892 175.230 176.117 0.009 0.000 1.195 118 I CA -0.885 60.419 61.300 0.007 0.000 1.001 118 I CB 2.730 40.736 38.000 0.010 0.000 1.244 118 I HN -0.315 nan 8.210 nan 0.000 0.437 119 L N 2.313 123.543 121.223 0.011 0.000 2.341 119 L HA 0.776 5.116 4.340 0.000 0.000 0.267 119 L C -0.791 176.088 176.870 0.014 0.000 1.009 119 L CA -0.311 54.535 54.840 0.011 0.000 0.819 119 L CB 2.469 44.534 42.059 0.009 0.000 1.323 119 L HN 0.549 nan 8.230 nan 0.000 0.425 120 T N 1.193 115.755 114.554 0.013 0.000 3.483 120 T HA 0.258 4.608 4.350 0.000 0.000 0.329 120 T C -1.134 173.573 174.700 0.011 0.000 1.014 120 T CA -0.680 61.429 62.100 0.015 0.000 1.056 120 T CB 1.482 70.361 68.868 0.018 0.000 1.090 120 T HN 0.276 nan 8.240 nan 0.000 0.460 121 K N 1.995 122.402 120.400 0.011 0.000 2.138 121 K HA 0.465 4.785 4.320 0.000 0.000 0.263 121 K C -0.065 176.539 176.600 0.007 0.000 0.965 121 K CA -0.621 55.670 56.287 0.007 0.000 0.868 121 K CB 0.857 33.361 32.500 0.007 0.000 1.083 121 K HN 0.487 nan 8.250 nan 0.000 0.443 122 E N 3.880 124.081 120.200 0.003 0.000 2.232 122 E HA 0.127 4.477 4.350 0.000 0.000 0.296 122 E C -0.540 176.060 176.600 -0.001 0.000 1.372 122 E CA -0.058 56.342 56.400 -0.001 0.000 1.527 122 E CB -0.057 29.639 29.700 -0.006 0.000 1.424 122 E HN 0.350 nan 8.360 nan 0.000 0.485 123 L N 2.127 123.351 121.223 0.002 0.000 2.505 123 L HA 0.239 4.579 4.340 0.000 0.000 0.279 123 L C 0.779 177.649 176.870 0.001 0.000 1.211 123 L CA -0.109 54.732 54.840 0.002 0.000 1.059 123 L CB -0.317 41.744 42.059 0.004 0.000 1.340 123 L HN 0.478 nan 8.230 nan 0.000 0.447 124 G N 0.456 109.254 108.800 -0.003 0.000 2.392 124 G HA2 0.124 4.084 3.960 0.000 0.000 0.260 124 G HA3 0.124 4.084 3.960 0.000 0.000 0.260 124 G C -0.970 173.925 174.900 -0.009 0.000 1.226 124 G CA -0.101 44.996 45.100 -0.004 0.000 0.913 124 G HN 0.246 nan 8.290 nan 0.000 0.483 125 S N -0.993 114.699 115.700 -0.012 0.000 2.484 125 S HA 0.652 5.122 4.470 0.000 0.000 0.256 125 S C 0.088 174.675 174.600 -0.022 0.000 1.223 125 S CA -0.037 58.153 58.200 -0.016 0.000 1.002 125 S CB 0.266 63.456 63.200 -0.017 0.000 1.043 125 S HN 0.546 nan 8.310 nan 0.000 0.517 126 R N 1.400 121.885 120.500 -0.026 0.000 2.502 126 R HA 0.505 4.845 4.340 0.000 0.000 0.300 126 R C -1.302 174.972 176.300 -0.043 0.000 0.984 126 R CA -0.604 55.477 56.100 -0.032 0.000 0.882 126 R CB 1.136 31.422 30.300 -0.024 0.000 1.180 126 R HN 0.520 nan 8.270 nan 0.000 0.444 127 N N 3.558 122.222 118.700 -0.061 0.000 3.357 127 N HA 0.035 4.775 4.740 0.000 0.000 0.206 127 N C -2.294 173.147 175.510 -0.115 0.000 1.458 127 N CA -0.947 52.053 53.050 -0.083 0.000 0.776 127 N CB 1.541 39.971 38.487 -0.096 0.000 1.626 127 N HN 0.284 nan 8.380 nan 0.000 0.644 128 P HA -0.143 nan 4.420 nan 0.000 0.219 128 P C 1.101 178.313 177.300 -0.147 0.000 1.145 128 P CA 1.120 64.168 63.100 -0.087 0.000 0.813 128 P CB 0.716 32.387 31.700 -0.048 0.000 0.771 129 I N -0.981 119.464 120.570 -0.207 0.000 3.132 129 I HA 0.054 4.224 4.170 0.000 0.000 0.255 129 I C 1.634 177.213 176.117 -0.897 0.000 1.118 129 I CA 0.303 61.382 61.300 -0.367 0.000 1.463 129 I CB -0.634 37.268 38.000 -0.163 0.000 1.356 129 I HN -0.223 nan 8.210 nan 0.000 0.463 130 N N 1.627 119.986 118.700 -0.569 0.000 2.551 130 N HA 0.029 4.769 4.740 0.000 0.000 0.199 130 N C 0.923 176.212 175.510 -0.368 0.000 1.277 130 N CA 0.831 53.571 53.050 -0.516 0.000 0.870 130 N CB 0.676 39.091 38.487 -0.120 0.000 1.028 130 N HN 0.383 nan 8.380 nan 0.000 0.452 131 I N -1.158 119.168 120.570 -0.407 0.000 4.578 131 I HA 0.098 4.268 4.170 0.000 0.000 0.312 131 I C 1.938 177.966 176.117 -0.148 0.000 1.224 131 I CA 0.197 61.388 61.300 -0.182 0.000 1.318 131 I CB -1.053 36.880 38.000 -0.112 0.000 1.388 131 I HN -0.126 nan 8.210 nan 0.000 0.461 132 A N 0.703 123.386 122.820 -0.227 0.000 2.076 132 A HA -0.202 4.118 4.320 0.000 0.000 0.220 132 A C 2.087 179.703 177.584 0.054 0.000 1.160 132 A CA 1.341 53.326 52.037 -0.086 0.000 0.653 132 A CB -1.020 17.929 19.000 -0.085 0.000 0.801 132 A HN 0.492 nan 8.150 nan 0.000 0.455 133 Y N -0.179 120.153 120.300 0.053 0.000 2.151 133 Y HA -0.263 4.287 4.550 0.000 0.000 0.284 133 Y C 2.941 178.893 175.900 0.086 0.000 1.166 133 Y CA 0.390 58.538 58.100 0.081 0.000 1.163 133 Y CB -0.433 38.077 38.460 0.083 0.000 0.974 133 Y HN 0.401 nan 8.280 nan 0.000 0.511 134 A N 0.578 123.525 122.820 0.210 0.000 1.881 134 A HA -0.306 4.014 4.320 0.000 0.000 0.219 134 A C 2.240 179.896 177.584 0.120 0.000 1.215 134 A CA 2.850 54.971 52.037 0.140 0.000 0.648 134 A CB -1.464 17.585 19.000 0.082 0.000 0.832 134 A HN 0.436 nan 8.150 nan 0.000 0.455 135 T N 0.192 114.807 114.554 0.101 0.000 2.720 135 T HA -0.187 4.163 4.350 0.000 0.000 0.268 135 T C 1.995 176.758 174.700 0.104 0.000 1.037 135 T CA 1.824 63.977 62.100 0.088 0.000 1.144 135 T CB -0.324 68.587 68.868 0.072 0.000 0.864 135 T HN 0.358 nan 8.240 nan 0.000 0.444 136 M N 1.501 121.186 119.600 0.141 0.000 2.073 136 M HA -0.087 4.393 4.480 0.000 0.000 0.258 136 M C 2.254 178.618 176.300 0.106 0.000 1.070 136 M CA 1.531 56.917 55.300 0.143 0.000 1.103 136 M CB -1.393 31.334 32.600 0.211 0.000 1.321 136 M HN 0.201 nan 8.290 nan 0.000 0.405 137 E N 0.702 120.975 120.200 0.121 0.000 2.130 137 E HA -0.122 4.228 4.350 0.000 0.000 0.196 137 E C 2.165 178.792 176.600 0.043 0.000 0.998 137 E CA 1.681 58.123 56.400 0.070 0.000 0.806 137 E CB -0.886 28.880 29.700 0.110 0.000 0.738 137 E HN 0.572 nan 8.360 nan 0.000 0.459 138 A N 1.278 124.135 122.820 0.061 0.000 1.930 138 A HA -0.093 4.227 4.320 0.000 0.000 0.217 138 A C 2.407 180.028 177.584 0.062 0.000 1.175 138 A CA 0.935 53.003 52.037 0.051 0.000 0.627 138 A CB -0.641 18.397 19.000 0.063 0.000 0.815 138 A HN 0.169 nan 8.150 nan 0.000 0.443 139 L N -1.123 120.138 121.223 0.063 0.000 1.943 139 L HA -0.218 4.122 4.340 0.000 0.000 0.215 139 L C 2.738 179.632 176.870 0.041 0.000 1.074 139 L CA 2.006 56.880 54.840 0.057 0.000 0.759 139 L CB -0.621 41.474 42.059 0.059 0.000 0.888 139 L HN 0.388 nan 8.230 nan 0.000 0.433 140 R N -0.053 120.461 120.500 0.024 0.000 2.185 140 R HA -0.193 4.147 4.340 0.000 0.000 0.247 140 R C 1.417 177.718 176.300 0.003 0.000 1.159 140 R CA 1.444 57.546 56.100 0.002 0.000 0.988 140 R CB 0.051 30.336 30.300 -0.025 0.000 0.871 140 R HN 0.513 nan 8.270 nan 0.000 0.458 141 Q N -0.156 119.652 119.800 0.013 0.000 2.157 141 Q HA 0.160 4.500 4.340 0.000 0.000 0.229 141 Q C -0.626 175.410 176.000 0.061 0.000 0.827 141 Q CA -0.259 55.553 55.803 0.014 0.000 1.055 141 Q CB 0.950 29.677 28.738 -0.019 0.000 1.157 141 Q HN 0.266 nan 8.270 nan 0.000 0.482 142 L N 2.897 124.185 121.223 0.109 0.000 2.451 142 L HA 0.084 4.424 4.340 0.000 0.000 0.272 142 L C 0.156 177.178 176.870 0.253 0.000 1.258 142 L CA -0.157 54.830 54.840 0.245 0.000 1.132 142 L CB -0.087 42.062 42.059 0.150 0.000 1.361 142 L HN -0.028 nan 8.230 nan 0.000 0.438 143 R N 2.260 123.038 120.500 0.462 0.000 2.770 143 R HA -0.019 4.321 4.340 0.000 0.000 0.361 143 R C 0.410 176.777 176.300 0.112 0.000 0.860 143 R CA 0.086 56.392 56.100 0.342 0.000 1.071 143 R CB -1.000 29.523 30.300 0.370 0.000 0.907 143 R HN 0.428 nan 8.270 nan 0.000 0.403 144 T N 2.227 116.792 114.554 0.018 0.000 2.854 144 T HA -0.095 4.255 4.350 0.000 0.000 0.336 144 T C 1.650 176.306 174.700 -0.073 0.000 1.095 144 T CA 0.023 62.090 62.100 -0.054 0.000 1.118 144 T CB 0.844 69.697 68.868 -0.025 0.000 1.025 144 T HN 0.456 nan 8.240 nan 0.000 0.549 145 K N 0.903 121.246 120.400 -0.096 0.000 2.152 145 K HA -0.049 4.271 4.320 0.000 0.000 0.206 145 K C 1.239 177.818 176.600 -0.035 0.000 1.048 145 K CA 1.090 57.332 56.287 -0.075 0.000 0.933 145 K CB -0.189 32.270 32.500 -0.068 0.000 0.721 145 K HN 0.675 nan 8.250 nan 0.000 0.447 146 A N 1.503 124.306 122.820 -0.028 0.000 3.091 146 A HA 0.110 4.430 4.320 0.000 0.000 0.264 146 A C -0.723 176.858 177.584 -0.005 0.000 1.673 146 A CA -0.090 51.938 52.037 -0.015 0.000 1.362 146 A CB -0.017 18.974 19.000 -0.015 0.000 1.137 146 A HN 0.351 nan 8.150 nan 0.000 0.617 147 D N 0.282 120.683 120.400 0.002 0.000 2.672 147 D HA 0.073 4.713 4.640 0.000 0.000 0.321 147 D C 0.721 177.032 176.300 0.019 0.000 1.496 147 D CA 0.351 54.359 54.000 0.013 0.000 0.901 147 D CB 0.749 41.564 40.800 0.026 0.000 1.441 147 D HN 0.266 nan 8.370 nan 0.000 0.423 148 V N 0.076 119.998 119.914 0.013 0.000 3.029 148 V HA 0.012 4.132 4.120 0.000 0.000 0.230 148 V C 2.123 178.222 176.094 0.008 0.000 1.254 148 V CA 0.382 62.691 62.300 0.015 0.000 1.276 148 V CB 0.474 32.308 31.823 0.018 0.000 1.080 148 V HN -0.064 nan 8.190 nan 0.000 0.495 149 E N 1.064 121.266 120.200 0.004 0.000 2.209 149 E HA -0.218 4.132 4.350 0.000 0.000 0.196 149 E C 2.268 178.869 176.600 0.002 0.000 0.993 149 E CA 1.181 57.583 56.400 0.002 0.000 0.819 149 E CB -0.176 29.524 29.700 -0.001 0.000 0.745 149 E HN 0.203 nan 8.360 nan 0.000 0.477 150 R N -0.010 120.491 120.500 0.002 0.000 2.152 150 R HA -0.049 4.291 4.340 0.000 0.000 0.232 150 R C 1.867 178.169 176.300 0.003 0.000 1.117 150 R CA 0.966 57.066 56.100 0.002 0.000 0.981 150 R CB -0.260 30.041 30.300 0.002 0.000 0.870 150 R HN 0.341 nan 8.270 nan 0.000 0.451 151 L N -0.831 120.395 121.223 0.005 0.000 2.477 151 L HA 0.140 4.480 4.340 0.000 0.000 0.220 151 L C 2.435 179.307 176.870 0.004 0.000 1.106 151 L CA 0.191 55.034 54.840 0.005 0.000 0.851 151 L CB -0.207 41.856 42.059 0.007 0.000 0.994 151 L HN -0.000 nan 8.230 nan 0.000 0.462 152 R N 0.493 120.995 120.500 0.004 0.000 2.241 152 R HA -0.136 4.204 4.340 0.000 0.000 0.224 152 R C 1.842 178.144 176.300 0.002 0.000 1.101 152 R CA 1.136 57.238 56.100 0.003 0.000 0.995 152 R CB 0.177 30.478 30.300 0.003 0.000 0.870 152 R HN 0.345 nan 8.270 nan 0.000 0.463 153 K N -1.555 118.846 120.400 0.001 0.000 2.108 153 K HA 0.208 4.528 4.320 0.000 0.000 0.204 153 K C 0.755 177.355 176.600 0.001 0.000 1.036 153 K CA 0.838 57.125 56.287 0.001 0.000 0.965 153 K CB 0.550 33.050 32.500 0.000 0.000 0.804 153 K HN 0.219 nan 8.250 nan 0.000 0.454 154 G N 0.000 108.800 108.800 0.001 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.100 45.100 0.000 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925