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 1dwn_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKTIVLSVGE ATRTLTEIQS TADRQIFEEK VGPLVGRLRL TASLRQNGAK DATA SEQUENCE TAYRVNLKLD QADVVDCSTS VCGELPKVRY TQVWSHDVTI VANSTEASRK DATA SEQUENCE SLYDLTKSLV ATSQVEDLVV NLVPLGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.018 0.000 1.107 1 S CB 0.000 63.176 63.200 -0.041 0.000 0.593 2 K N 2.587 122.982 120.400 -0.008 0.000 2.312 2 K HA 0.580 4.900 4.320 0.000 0.000 0.287 2 K C -0.269 176.403 176.600 0.119 0.000 1.062 2 K CA 0.262 56.576 56.287 0.044 0.000 0.934 2 K CB 1.048 33.572 32.500 0.039 0.000 1.027 2 K HN 0.727 nan 8.250 nan 0.000 0.478 3 T N -0.415 114.237 114.554 0.163 0.000 2.888 3 T HA 0.703 5.053 4.350 0.000 0.000 0.288 3 T C -0.228 174.575 174.700 0.172 0.000 1.063 3 T CA -0.941 61.291 62.100 0.220 0.000 1.010 3 T CB 1.073 70.007 68.868 0.109 0.000 1.214 3 T HN 0.384 nan 8.240 nan 0.000 0.533 4 I N 1.181 121.818 120.570 0.112 0.000 2.548 4 I HA 0.452 4.622 4.170 0.000 0.000 0.287 4 I C -0.655 175.451 176.117 -0.018 0.000 1.103 4 I CA -1.197 60.088 61.300 -0.026 0.000 1.049 4 I CB 2.139 40.018 38.000 -0.202 0.000 1.232 4 I HN 0.547 nan 8.210 nan 0.000 0.429 5 V N 7.795 127.695 119.914 -0.023 0.000 2.837 5 V HA 0.623 4.743 4.120 0.000 0.000 0.310 5 V C -0.736 175.338 176.094 -0.033 0.000 1.059 5 V CA -0.269 62.021 62.300 -0.017 0.000 1.004 5 V CB 2.072 33.890 31.823 -0.009 0.000 1.045 5 V HN 0.559 nan 8.190 nan 0.000 0.465 6 L N 4.202 125.411 121.223 -0.024 0.000 2.464 6 L HA 0.519 4.859 4.340 0.000 0.000 0.266 6 L C -0.525 176.333 176.870 -0.019 0.000 0.965 6 L CA -0.274 54.548 54.840 -0.030 0.000 0.833 6 L CB 2.589 44.626 42.059 -0.036 0.000 1.296 6 L HN 0.569 nan 8.230 nan 0.000 0.405 7 S N 1.731 117.418 115.700 -0.021 0.000 2.442 7 S HA 0.442 4.912 4.470 0.000 0.000 0.297 7 S C 0.034 174.627 174.600 -0.012 0.000 1.131 7 S CA -0.495 57.697 58.200 -0.014 0.000 1.092 7 S CB 1.653 64.846 63.200 -0.013 0.000 0.998 7 S HN 0.327 nan 8.310 nan 0.000 0.478 8 V N 3.462 123.372 119.914 -0.006 0.000 2.737 8 V HA 0.502 4.622 4.120 0.000 0.000 0.320 8 V C 1.173 177.267 176.094 0.001 0.000 1.174 8 V CA 0.366 62.665 62.300 -0.001 0.000 1.355 8 V CB -0.819 31.007 31.823 0.004 0.000 1.558 8 V HN 1.214 nan 8.190 nan 0.000 0.618 9 G N 2.498 111.298 108.800 -0.002 0.000 3.594 9 G HA2 -0.309 3.651 3.960 0.000 0.000 0.285 9 G HA3 -0.309 3.651 3.960 0.000 0.000 0.285 9 G C 0.666 175.566 174.900 -0.000 0.000 1.551 9 G CA 0.660 45.760 45.100 -0.000 0.000 1.061 9 G HN 0.491 nan 8.290 nan 0.000 0.624 10 E N 1.197 121.398 120.200 0.001 0.000 2.162 10 E HA 0.592 4.942 4.350 0.000 0.000 0.193 10 E C 1.664 178.266 176.600 0.002 0.000 0.953 10 E CA 0.607 57.008 56.400 0.002 0.000 0.849 10 E CB -0.068 29.634 29.700 0.003 0.000 0.810 10 E HN 1.020 nan 8.360 nan 0.000 0.470 11 A N 1.421 124.243 122.820 0.003 0.000 2.531 11 A HA 0.313 4.633 4.320 0.000 0.000 0.236 11 A C 0.250 177.835 177.584 0.002 0.000 1.062 11 A CA 0.577 52.616 52.037 0.004 0.000 0.760 11 A CB -0.150 18.854 19.000 0.006 0.000 0.995 11 A HN 0.187 nan 8.150 nan 0.000 0.501 12 T N 0.701 115.256 114.554 0.003 0.000 3.066 12 T HA 0.579 4.929 4.350 0.000 0.000 0.318 12 T C -0.564 174.139 174.700 0.005 0.000 0.979 12 T CA -0.772 61.329 62.100 0.001 0.000 1.025 12 T CB 0.609 69.478 68.868 0.001 0.000 1.002 12 T HN 0.706 nan 8.240 nan 0.000 0.453 13 R N 2.063 122.566 120.500 0.004 0.000 2.368 13 R HA 0.668 5.008 4.340 0.000 0.000 0.302 13 R C -0.441 175.866 176.300 0.011 0.000 1.002 13 R CA -0.770 55.336 56.100 0.010 0.000 0.929 13 R CB 1.411 31.718 30.300 0.012 0.000 1.073 13 R HN 0.578 nan 8.270 nan 0.000 0.464 14 T N 3.754 118.320 114.554 0.021 0.000 2.797 14 T HA 0.412 4.762 4.350 0.000 0.000 0.279 14 T C -0.079 174.655 174.700 0.056 0.000 0.991 14 T CA -0.666 61.453 62.100 0.031 0.000 0.979 14 T CB 1.062 69.948 68.868 0.030 0.000 0.943 14 T HN 0.208 nan 8.240 nan 0.000 0.444 15 L N 2.882 124.156 121.223 0.084 0.000 2.325 15 L HA 0.589 4.929 4.340 0.000 0.000 0.278 15 L C 0.102 177.139 176.870 0.278 0.000 1.023 15 L CA -0.786 54.156 54.840 0.170 0.000 0.811 15 L CB 1.816 43.976 42.059 0.169 0.000 1.249 15 L HN 0.637 nan 8.230 nan 0.000 0.431 16 T N 0.629 115.318 114.554 0.224 0.000 2.841 16 T HA 0.188 4.538 4.350 0.000 0.000 0.283 16 T C -0.366 174.179 174.700 -0.257 0.000 1.000 16 T CA -0.619 61.524 62.100 0.072 0.000 0.977 16 T CB 1.963 70.833 68.868 0.003 0.000 0.979 16 T HN 0.509 nan 8.240 nan 0.000 0.446 17 E N 2.729 122.551 120.200 -0.629 0.000 2.328 17 E HA 0.130 4.480 4.350 0.000 0.000 0.265 17 E C 0.757 177.076 176.600 -0.469 0.000 1.057 17 E CA -0.204 55.551 56.400 -1.075 0.000 0.916 17 E CB 0.247 29.446 29.700 -0.836 0.000 0.993 17 E HN 0.734 nan 8.360 nan 0.000 0.446 18 I N 1.123 121.468 120.570 -0.376 0.000 3.172 18 I HA 0.224 4.394 4.170 0.000 0.000 0.278 18 I C 0.736 176.761 176.117 -0.154 0.000 1.174 18 I CA -0.263 60.923 61.300 -0.191 0.000 1.445 18 I CB 0.331 38.260 38.000 -0.118 0.000 1.175 18 I HN 0.397 nan 8.210 nan 0.000 0.447 19 Q N 0.855 120.554 119.800 -0.168 0.000 2.456 19 Q HA 0.540 4.880 4.340 0.000 0.000 0.283 19 Q C -1.370 174.567 176.000 -0.104 0.000 1.084 19 Q CA -0.756 54.984 55.803 -0.105 0.000 0.801 19 Q CB 2.596 31.299 28.738 -0.059 0.000 1.434 19 Q HN 0.188 nan 8.270 nan 0.000 0.419 20 S N 1.070 116.733 115.700 -0.062 0.000 2.446 20 S HA 0.362 4.832 4.470 0.000 0.000 0.230 20 S C -0.889 173.701 174.600 -0.017 0.000 1.051 20 S CA -0.321 57.856 58.200 -0.038 0.000 1.113 20 S CB 1.033 64.204 63.200 -0.047 0.000 1.184 20 S HN 0.691 nan 8.310 nan 0.000 0.435 21 T N 2.632 117.183 114.554 -0.004 0.000 3.204 21 T HA 0.611 4.961 4.350 0.000 0.000 0.312 21 T C 1.719 176.423 174.700 0.007 0.000 1.254 21 T CA 0.187 62.289 62.100 0.002 0.000 0.913 21 T CB -0.119 68.754 68.868 0.008 0.000 2.143 21 T HN 0.629 nan 8.240 nan 0.000 0.569 22 A N 1.480 124.307 122.820 0.012 0.000 1.908 22 A HA 0.021 4.341 4.320 0.000 0.000 0.217 22 A C 1.996 179.592 177.584 0.020 0.000 1.378 22 A CA 1.128 53.174 52.037 0.015 0.000 0.613 22 A CB -0.954 18.056 19.000 0.016 0.000 1.053 22 A HN 0.866 nan 8.150 nan 0.000 0.484 23 D N -0.093 120.322 120.400 0.025 0.000 2.162 23 D HA -0.057 4.583 4.640 0.000 0.000 0.203 23 D C 1.180 177.500 176.300 0.033 0.000 0.967 23 D CA 0.381 54.400 54.000 0.031 0.000 0.840 23 D CB -0.261 40.560 40.800 0.036 0.000 0.972 23 D HN 0.309 nan 8.370 nan 0.000 0.482 24 R N 0.051 120.571 120.500 0.032 0.000 2.652 24 R HA 0.369 4.709 4.340 0.000 0.000 0.272 24 R C 0.112 176.438 176.300 0.043 0.000 1.162 24 R CA -0.178 55.945 56.100 0.039 0.000 1.199 24 R CB 0.490 30.810 30.300 0.033 0.000 1.166 24 R HN 0.139 nan 8.270 nan 0.000 0.597 25 Q N 0.834 120.669 119.800 0.059 0.000 2.960 25 Q HA 0.186 4.526 4.340 0.000 0.000 0.206 25 Q C -2.023 174.054 176.000 0.128 0.000 0.959 25 Q CA -0.208 55.641 55.803 0.077 0.000 1.181 25 Q CB 0.760 29.572 28.738 0.123 0.000 1.778 25 Q HN 0.536 nan 8.270 nan 0.000 0.567 26 I N 3.864 124.466 120.570 0.054 0.000 2.569 26 I HA 0.592 4.762 4.170 0.000 0.000 0.296 26 I C -0.907 175.205 176.117 -0.008 0.000 1.028 26 I CA -0.822 60.538 61.300 0.101 0.000 1.082 26 I CB 1.469 39.494 38.000 0.042 0.000 1.264 26 I HN 0.473 nan 8.210 nan 0.000 0.429 27 F N 2.814 122.764 119.950 -0.000 0.000 2.598 27 F HA 0.676 5.203 4.527 0.000 0.000 0.327 27 F C 0.009 175.810 175.800 0.003 0.000 1.057 27 F CA -0.621 57.377 58.000 -0.002 0.000 0.957 27 F CB 1.895 40.891 39.000 -0.008 0.000 1.278 27 F HN 0.387 nan 8.300 nan 0.000 0.484 28 E N 0.284 120.600 120.200 0.193 0.000 2.389 28 E HA 0.110 4.460 4.350 0.000 0.000 0.281 28 E C -1.895 174.757 176.600 0.087 0.000 1.072 28 E CA -0.601 55.867 56.400 0.112 0.000 0.845 28 E CB 1.577 31.312 29.700 0.060 0.000 1.239 28 E HN 0.688 nan 8.360 nan 0.000 0.434 29 E N 3.921 124.162 120.200 0.068 0.000 2.026 29 E HA 0.094 4.444 4.350 0.000 0.000 0.253 29 E C 0.792 177.412 176.600 0.034 0.000 1.056 29 E CA -0.076 56.354 56.400 0.050 0.000 0.927 29 E CB 0.338 30.064 29.700 0.043 0.000 1.172 29 E HN 0.513 nan 8.360 nan 0.000 0.445 30 K N 1.130 121.546 120.400 0.026 0.000 2.097 30 K HA -0.171 4.149 4.320 0.000 0.000 0.214 30 K C 0.796 177.404 176.600 0.013 0.000 1.052 30 K CA 1.196 57.492 56.287 0.015 0.000 0.932 30 K CB -1.004 31.500 32.500 0.007 0.000 0.716 30 K HN 0.190 nan 8.250 nan 0.000 0.455 31 V N 2.195 122.117 119.914 0.014 0.000 2.975 31 V HA 0.121 4.241 4.120 0.000 0.000 0.300 31 V C 1.138 177.239 176.094 0.011 0.000 1.186 31 V CA 1.137 63.444 62.300 0.012 0.000 1.311 31 V CB -0.448 31.383 31.823 0.013 0.000 0.917 31 V HN 0.860 nan 8.190 nan 0.000 0.512 32 G N 4.661 113.465 108.800 0.008 0.000 2.627 32 G HA2 -0.077 3.883 3.960 0.000 0.000 0.214 32 G HA3 -0.077 3.883 3.960 0.000 0.000 0.214 32 G C -2.374 172.529 174.900 0.005 0.000 1.331 32 G CA -0.488 44.616 45.100 0.007 0.000 0.891 32 G HN 0.817 nan 8.290 nan 0.000 0.539 33 P HA 0.322 nan 4.420 nan 0.000 0.276 33 P C 1.196 178.498 177.300 0.004 0.000 1.264 33 P CA -0.439 62.662 63.100 0.002 0.000 0.815 33 P CB 0.244 31.943 31.700 -0.001 0.000 1.121 34 L N 0.149 121.375 121.223 0.004 0.000 2.121 34 L HA -0.056 4.284 4.340 0.000 0.000 0.200 34 L C 2.032 178.907 176.870 0.009 0.000 1.077 34 L CA 1.463 56.306 54.840 0.005 0.000 0.766 34 L CB -1.154 40.908 42.059 0.004 0.000 0.931 34 L HN 0.112 nan 8.230 nan 0.000 0.452 35 V N -0.707 119.211 119.914 0.007 0.000 2.427 35 V HA 0.006 4.126 4.120 0.000 0.000 0.248 35 V C 1.525 177.627 176.094 0.013 0.000 1.051 35 V CA 1.047 63.354 62.300 0.010 0.000 1.048 35 V CB -1.755 30.072 31.823 0.007 0.000 0.666 35 V HN 0.456 nan 8.190 nan 0.000 0.456 36 G N 1.191 109.996 108.800 0.008 0.000 2.741 36 G HA2 0.557 4.517 3.960 0.000 0.000 0.301 36 G HA3 0.557 4.517 3.960 0.000 0.000 0.301 36 G C -0.073 174.838 174.900 0.018 0.000 0.834 36 G CA 0.611 45.717 45.100 0.010 0.000 1.683 36 G HN 0.817 nan 8.290 nan 0.000 0.506 37 R N 2.389 122.905 120.500 0.027 0.000 2.643 37 R HA 0.628 4.968 4.340 0.000 0.000 0.269 37 R C -0.895 175.431 176.300 0.044 0.000 1.037 37 R CA -0.857 55.263 56.100 0.033 0.000 0.894 37 R CB 0.803 31.120 30.300 0.029 0.000 1.238 37 R HN 0.444 nan 8.270 nan 0.000 0.459 38 L N 3.510 124.763 121.223 0.049 0.000 2.360 38 L HA 0.512 4.852 4.340 0.000 0.000 0.276 38 L C 0.206 177.118 176.870 0.070 0.000 1.121 38 L CA -0.859 54.017 54.840 0.059 0.000 0.845 38 L CB 0.996 43.088 42.059 0.055 0.000 1.143 38 L HN 0.545 nan 8.230 nan 0.000 0.452 39 R N 4.288 124.833 120.500 0.074 0.000 2.407 39 R HA 0.572 4.912 4.340 0.000 0.000 0.303 39 R C -0.829 175.525 176.300 0.090 0.000 0.981 39 R CA -0.674 55.477 56.100 0.085 0.000 0.905 39 R CB 2.131 32.477 30.300 0.076 0.000 1.099 39 R HN 0.549 nan 8.270 nan 0.000 0.459 40 L N 2.385 123.677 121.223 0.114 0.000 2.415 40 L HA 0.379 4.719 4.340 0.000 0.000 0.268 40 L C -0.989 175.956 176.870 0.125 0.000 0.984 40 L CA -0.261 54.634 54.840 0.091 0.000 0.853 40 L CB 2.027 44.113 42.059 0.044 0.000 1.215 40 L HN 0.518 nan 8.230 nan 0.000 0.419 41 T N 3.621 118.232 114.554 0.095 0.000 2.743 41 T HA 0.651 5.001 4.350 0.000 0.000 0.292 41 T C -0.059 174.687 174.700 0.078 0.000 0.972 41 T CA -0.378 61.780 62.100 0.096 0.000 0.967 41 T CB 1.439 70.356 68.868 0.082 0.000 0.926 41 T HN 0.631 nan 8.240 nan 0.000 0.459 42 A N 3.013 125.885 122.820 0.085 0.000 2.330 42 A HA 0.814 5.134 4.320 0.000 0.000 0.313 42 A C 0.281 177.899 177.584 0.056 0.000 1.124 42 A CA -0.766 51.302 52.037 0.053 0.000 0.774 42 A CB 1.074 20.093 19.000 0.032 0.000 1.198 42 A HN 0.833 nan 8.150 nan 0.000 0.465 43 S N 1.945 117.672 115.700 0.045 0.000 2.751 43 S HA 0.914 5.384 4.470 0.000 0.000 0.310 43 S C -0.811 173.811 174.600 0.036 0.000 1.128 43 S CA -0.718 57.508 58.200 0.044 0.000 0.931 43 S CB 1.618 64.847 63.200 0.050 0.000 1.177 43 S HN 1.354 nan 8.310 nan 0.000 0.530 44 L N 0.693 121.939 121.223 0.040 0.000 2.905 44 L HA 0.482 4.822 4.340 0.000 0.000 0.260 44 L C -1.118 175.792 176.870 0.066 0.000 0.933 44 L CA -0.294 54.571 54.840 0.041 0.000 1.034 44 L CB 1.496 43.557 42.059 0.004 0.000 1.550 44 L HN 0.966 nan 8.230 nan 0.000 0.480 45 R N 2.609 123.171 120.500 0.103 0.000 3.045 45 R HA 0.667 5.007 4.340 0.000 0.000 0.245 45 R C -1.403 175.019 176.300 0.203 0.000 1.333 45 R CA -0.912 55.261 56.100 0.122 0.000 1.036 45 R CB 1.771 32.119 30.300 0.081 0.000 1.340 45 R HN 0.562 nan 8.270 nan 0.000 0.488 46 Q N 0.513 120.392 119.800 0.132 0.000 3.345 46 Q HA 0.213 4.553 4.340 0.000 0.000 0.204 46 Q C -1.349 174.639 176.000 -0.020 0.000 0.847 46 Q CA -0.821 55.014 55.803 0.052 0.000 0.780 46 Q CB 0.434 29.190 28.738 0.029 0.000 1.426 46 Q HN 0.607 nan 8.270 nan 0.000 0.460 47 N N 1.377 120.065 118.700 -0.020 0.000 2.235 47 N HA 0.434 5.174 4.740 0.000 0.000 0.231 47 N C 0.879 176.359 175.510 -0.049 0.000 1.330 47 N CA 0.858 53.894 53.050 -0.022 0.000 0.898 47 N CB 0.055 38.536 38.487 -0.010 0.000 1.151 47 N HN 0.867 nan 8.380 nan 0.000 0.472 48 G N -1.175 107.604 108.800 -0.034 0.000 2.581 48 G HA2 -0.089 3.871 3.960 0.000 0.000 0.289 48 G HA3 -0.089 3.871 3.960 0.000 0.000 0.289 48 G C 0.075 174.945 174.900 -0.049 0.000 1.303 48 G CA 0.552 45.629 45.100 -0.039 0.000 0.931 48 G HN 1.513 nan 8.290 nan 0.000 0.555 49 A N -0.026 122.763 122.820 -0.052 0.000 3.118 49 A HA 0.581 4.901 4.320 0.000 0.000 0.256 49 A C 1.305 178.839 177.584 -0.084 0.000 1.667 49 A CA 1.411 53.416 52.037 -0.052 0.000 1.338 49 A CB -0.876 18.101 19.000 -0.038 0.000 1.127 49 A HN 1.843 nan 8.150 nan 0.000 0.634 50 K N -0.497 119.829 120.400 -0.122 0.000 3.193 50 K HA -0.228 4.092 4.320 0.000 0.000 0.294 50 K C 1.175 177.613 176.600 -0.270 0.000 1.185 50 K CA 1.317 57.469 56.287 -0.224 0.000 0.866 50 K CB -1.786 30.627 32.500 -0.144 0.000 1.227 50 K HN 0.690 nan 8.250 nan 0.000 0.467 51 T N -1.280 113.164 114.554 -0.183 0.000 2.684 51 T HA 0.036 4.386 4.350 0.000 0.000 0.267 51 T C 0.569 175.159 174.700 -0.184 0.000 1.036 51 T CA 1.499 63.513 62.100 -0.143 0.000 1.148 51 T CB -0.033 68.784 68.868 -0.086 0.000 0.863 51 T HN 0.547 nan 8.240 nan 0.000 0.436 52 A N -1.124 121.559 122.820 -0.229 0.000 2.566 52 A HA 0.681 5.001 4.320 0.000 0.000 0.292 52 A C -2.053 175.374 177.584 -0.261 0.000 1.112 52 A CA -0.806 51.112 52.037 -0.198 0.000 0.707 52 A CB 1.000 19.962 19.000 -0.063 0.000 1.302 52 A HN 0.339 nan 8.150 nan 0.000 0.409 53 Y N 0.373 120.681 120.300 0.013 0.000 2.331 53 Y HA 0.585 5.135 4.550 0.000 0.000 0.334 53 Y C 0.532 176.443 175.900 0.019 0.000 0.960 53 Y CA -0.377 57.731 58.100 0.014 0.000 1.130 53 Y CB 1.824 40.290 38.460 0.011 0.000 1.164 53 Y HN 0.643 nan 8.280 nan 0.000 0.458 54 R N 2.435 123.049 120.500 0.190 0.000 2.393 54 R HA 0.716 5.056 4.340 0.000 0.000 0.310 54 R C -1.227 175.133 176.300 0.100 0.000 0.968 54 R CA -0.799 55.373 56.100 0.119 0.000 0.867 54 R CB 1.764 32.115 30.300 0.086 0.000 1.124 54 R HN 0.437 nan 8.270 nan 0.000 0.450 55 V N 2.714 122.677 119.914 0.082 0.000 2.732 55 V HA 0.409 4.529 4.120 0.000 0.000 0.310 55 V C -0.415 175.721 176.094 0.072 0.000 1.053 55 V CA -0.815 61.521 62.300 0.060 0.000 0.957 55 V CB 2.023 33.870 31.823 0.040 0.000 1.018 55 V HN 0.753 nan 8.190 nan 0.000 0.452 56 N N 2.084 120.822 118.700 0.064 0.000 2.369 56 N HA 0.611 5.351 4.740 0.000 0.000 0.287 56 N C -1.802 173.754 175.510 0.076 0.000 1.067 56 N CA -0.467 52.635 53.050 0.086 0.000 0.888 56 N CB 1.500 40.035 38.487 0.080 0.000 1.616 56 N HN 0.602 nan 8.380 nan 0.000 0.482 57 L N 2.363 123.657 121.223 0.118 0.000 2.406 57 L HA 0.508 4.848 4.340 0.000 0.000 0.272 57 L C -0.568 176.415 176.870 0.188 0.000 0.980 57 L CA -0.782 54.109 54.840 0.086 0.000 0.831 57 L CB 2.044 44.057 42.059 -0.077 0.000 1.253 57 L HN 0.463 nan 8.230 nan 0.000 0.406 58 K N 3.898 124.378 120.400 0.134 0.000 2.376 58 K HA 0.536 4.856 4.320 0.000 0.000 0.257 58 K C -1.588 175.093 176.600 0.134 0.000 0.939 58 K CA -0.610 55.771 56.287 0.157 0.000 0.809 58 K CB 1.878 34.449 32.500 0.118 0.000 1.121 58 K HN 0.340 nan 8.250 nan 0.000 0.425 59 L N 4.551 125.879 121.223 0.175 0.000 2.325 59 L HA 0.466 4.806 4.340 0.000 0.000 0.281 59 L C -1.409 175.549 176.870 0.146 0.000 1.004 59 L CA -0.220 54.705 54.840 0.141 0.000 0.823 59 L CB 1.604 43.755 42.059 0.152 0.000 1.236 59 L HN 0.804 nan 8.230 nan 0.000 0.415 60 D N 5.084 125.551 120.400 0.112 0.000 2.461 60 D HA 0.164 4.804 4.640 0.000 0.000 0.240 60 D C -0.362 175.999 176.300 0.101 0.000 1.094 60 D CA -0.059 54.004 54.000 0.106 0.000 0.868 60 D CB 1.851 42.704 40.800 0.089 0.000 1.062 60 D HN 0.479 nan 8.370 nan 0.000 0.530 61 Q N 1.671 121.540 119.800 0.116 0.000 2.430 61 Q HA 0.504 4.844 4.340 0.000 0.000 0.245 61 Q C -1.070 175.011 176.000 0.135 0.000 1.021 61 Q CA -0.697 55.175 55.803 0.115 0.000 0.867 61 Q CB 0.875 29.687 28.738 0.124 0.000 1.210 61 Q HN 0.467 nan 8.270 nan 0.000 0.487 62 A N 3.932 126.814 122.820 0.104 0.000 2.320 62 A HA 0.228 4.548 4.320 0.000 0.000 0.287 62 A C -0.699 176.919 177.584 0.057 0.000 1.181 62 A CA -0.519 51.576 52.037 0.096 0.000 0.831 62 A CB 0.676 19.710 19.000 0.056 0.000 1.102 62 A HN 0.841 nan 8.150 nan 0.000 0.513 63 D N 1.817 122.222 120.400 0.008 0.000 2.313 63 D HA 0.383 5.023 4.640 0.000 0.000 0.239 63 D C -0.683 175.495 176.300 -0.204 0.000 1.142 63 D CA 0.287 54.210 54.000 -0.129 0.000 0.847 63 D CB 1.115 41.710 40.800 -0.341 0.000 1.082 63 D HN 0.281 nan 8.370 nan 0.000 0.480 64 V N 4.539 124.388 119.914 -0.108 0.000 2.628 64 V HA 0.707 4.827 4.120 0.000 0.000 0.306 64 V C -1.108 174.940 176.094 -0.076 0.000 1.045 64 V CA -0.420 61.826 62.300 -0.090 0.000 0.905 64 V CB 1.887 33.683 31.823 -0.045 0.000 0.997 64 V HN 0.383 nan 8.190 nan 0.000 0.436 65 V N 5.911 125.781 119.914 -0.072 0.000 2.623 65 V HA 0.490 4.610 4.120 0.000 0.000 0.304 65 V C -1.207 174.865 176.094 -0.037 0.000 1.054 65 V CA -0.782 61.486 62.300 -0.053 0.000 0.882 65 V CB 2.036 33.822 31.823 -0.062 0.000 1.002 65 V HN 0.977 nan 8.190 nan 0.000 0.424 66 D N 2.838 123.223 120.400 -0.026 0.000 2.349 66 D HA 0.209 4.849 4.640 0.000 0.000 0.232 66 D C 0.181 176.472 176.300 -0.015 0.000 1.071 66 D CA -0.433 53.556 54.000 -0.019 0.000 0.832 66 D CB 1.753 42.545 40.800 -0.014 0.000 1.086 66 D HN 0.484 nan 8.370 nan 0.000 0.504 67 C N 2.401 121.692 119.300 -0.014 0.000 2.435 67 C HA 0.091 4.551 4.460 0.000 0.000 0.326 67 C C 2.196 177.181 174.990 -0.008 0.000 1.328 67 C CA -0.128 58.884 59.018 -0.011 0.000 1.741 67 C CB -2.000 25.733 27.740 -0.012 0.000 1.998 67 C HN 0.717 nan 8.230 nan 0.000 0.585 68 S N 0.299 115.994 115.700 -0.008 0.000 2.469 68 S HA -0.141 4.329 4.470 0.000 0.000 0.238 68 S C 1.404 176.001 174.600 -0.005 0.000 0.998 68 S CA 1.754 59.950 58.200 -0.006 0.000 0.957 68 S CB -0.623 62.574 63.200 -0.005 0.000 0.764 68 S HN 0.641 nan 8.310 nan 0.000 0.514 69 T N 1.680 116.231 114.554 -0.005 0.000 2.976 69 T HA 0.106 4.456 4.350 0.000 0.000 0.257 69 T C 2.047 176.745 174.700 -0.003 0.000 1.051 69 T CA 1.150 63.248 62.100 -0.004 0.000 1.141 69 T CB -0.260 68.606 68.868 -0.003 0.000 0.881 69 T HN 0.505 nan 8.240 nan 0.000 0.461 70 S N 0.797 116.495 115.700 -0.004 0.000 2.371 70 S HA 0.112 4.582 4.470 0.000 0.000 0.219 70 S C 0.923 175.521 174.600 -0.003 0.000 1.040 70 S CA 0.268 58.466 58.200 -0.003 0.000 0.958 70 S CB 0.129 63.326 63.200 -0.004 0.000 0.860 70 S HN 0.199 nan 8.310 nan 0.000 0.487 71 V N 2.446 122.358 119.914 -0.004 0.000 2.259 71 V HA 0.261 4.381 4.120 0.000 0.000 0.267 71 V C 0.083 176.175 176.094 -0.004 0.000 1.051 71 V CA -1.086 61.211 62.300 -0.004 0.000 0.830 71 V CB 0.098 31.918 31.823 -0.004 0.000 1.080 71 V HN 0.557 nan 8.190 nan 0.000 0.467 72 C N 5.082 124.381 119.300 -0.003 0.000 2.590 72 C HA 0.480 4.940 4.460 0.000 0.000 0.411 72 C C 1.535 176.523 174.990 -0.003 0.000 1.420 72 C CA 1.276 60.292 59.018 -0.003 0.000 1.643 72 C CB -1.275 26.464 27.740 -0.002 0.000 2.528 72 C HN 1.434 nan 8.230 nan 0.000 0.606 73 G N 4.540 113.339 108.800 -0.003 0.000 2.143 73 G HA2 -0.095 3.865 3.960 0.000 0.000 0.175 73 G HA3 -0.095 3.865 3.960 0.000 0.000 0.175 73 G C -0.408 174.490 174.900 -0.003 0.000 1.004 73 G CA 0.256 45.354 45.100 -0.003 0.000 0.671 73 G HN 0.915 nan 8.290 nan 0.000 0.512 74 E N -0.547 119.651 120.200 -0.004 0.000 2.369 74 E HA 0.735 5.085 4.350 0.000 0.000 0.270 74 E C -0.634 175.962 176.600 -0.006 0.000 0.909 74 E CA -1.020 55.377 56.400 -0.005 0.000 0.775 74 E CB 1.524 31.220 29.700 -0.006 0.000 1.270 74 E HN 0.197 nan 8.360 nan 0.000 0.445 75 L N 1.046 122.264 121.223 -0.007 0.000 2.279 75 L HA 0.612 4.952 4.340 0.000 0.000 0.262 75 L C -2.439 174.424 176.870 -0.011 0.000 1.019 75 L CA -2.322 52.514 54.840 -0.008 0.000 0.823 75 L CB 0.103 42.159 42.059 -0.006 0.000 1.358 75 L HN 0.422 nan 8.230 nan 0.000 0.432 76 P HA 0.218 nan 4.420 nan 0.000 0.266 76 P C -1.038 176.251 177.300 -0.019 0.000 1.193 76 P CA 0.028 63.118 63.100 -0.017 0.000 0.770 76 P CB 0.435 32.126 31.700 -0.015 0.000 0.836 77 K N 0.772 121.155 120.400 -0.028 0.000 2.502 77 K HA 0.460 4.780 4.320 0.000 0.000 0.257 77 K C -1.459 175.111 176.600 -0.050 0.000 0.938 77 K CA -0.953 55.315 56.287 -0.031 0.000 0.819 77 K CB 2.226 34.709 32.500 -0.028 0.000 1.333 77 K HN 0.028 nan 8.250 nan 0.000 0.434 78 V N 4.115 124.001 119.914 -0.045 0.000 2.364 78 V HA 0.222 4.342 4.120 0.000 0.000 0.272 78 V C 1.172 177.211 176.094 -0.091 0.000 1.036 78 V CA -0.292 61.968 62.300 -0.067 0.000 0.880 78 V CB 1.036 32.841 31.823 -0.030 0.000 0.991 78 V HN 0.733 nan 8.190 nan 0.000 0.460 79 R N 3.416 123.798 120.500 -0.196 0.000 2.082 79 R HA 0.002 4.342 4.340 0.000 0.000 0.228 79 R C 0.120 176.354 176.300 -0.110 0.000 1.140 79 R CA 1.839 57.790 56.100 -0.248 0.000 0.920 79 R CB 0.014 29.969 30.300 -0.574 0.000 0.828 79 R HN 0.811 nan 8.270 nan 0.000 0.430 80 Y N -3.334 116.973 120.300 0.012 0.000 2.744 80 Y HA 0.559 5.109 4.550 0.000 0.000 0.330 80 Y C -1.289 174.621 175.900 0.017 0.000 1.263 80 Y CA -1.822 56.285 58.100 0.012 0.000 1.065 80 Y CB 0.882 39.348 38.460 0.010 0.000 1.306 80 Y HN -0.232 nan 8.280 nan 0.000 0.459 81 T N 1.584 116.351 114.554 0.355 0.000 2.928 81 T HA 0.493 4.843 4.350 0.000 0.000 0.296 81 T C -1.100 173.681 174.700 0.134 0.000 1.000 81 T CA -0.858 61.381 62.100 0.230 0.000 0.989 81 T CB 1.675 70.621 68.868 0.131 0.000 1.005 81 T HN 0.610 nan 8.240 nan 0.000 0.442 82 Q N 1.459 121.329 119.800 0.117 0.000 2.306 82 Q HA 0.813 5.153 4.340 0.000 0.000 0.265 82 Q C -0.217 175.829 176.000 0.078 0.000 1.022 82 Q CA -1.043 54.782 55.803 0.037 0.000 0.853 82 Q CB 2.502 31.238 28.738 -0.004 0.000 1.327 82 Q HN 0.643 nan 8.270 nan 0.000 0.449 83 V N -2.156 117.793 119.914 0.059 0.000 3.164 83 V HA 0.722 4.842 4.120 0.000 0.000 0.313 83 V C -1.754 174.436 176.094 0.160 0.000 1.188 83 V CA -0.740 61.629 62.300 0.115 0.000 1.058 83 V CB 2.714 34.591 31.823 0.089 0.000 1.110 83 V HN 0.909 nan 8.190 nan 0.000 0.453 84 W N 2.408 123.722 121.300 0.024 0.000 2.783 84 W HA 0.634 5.294 4.660 0.000 0.000 0.304 84 W C -0.641 175.903 176.519 0.042 0.000 1.056 84 W CA -0.096 57.251 57.345 0.004 0.000 1.175 84 W CB 1.220 30.703 29.460 0.037 0.000 1.029 84 W HN 1.099 nan 8.180 nan 0.000 0.331 85 S N 3.300 119.197 115.700 0.328 0.000 2.651 85 S HA 0.725 5.195 4.470 0.000 0.000 0.291 85 S C -0.701 174.032 174.600 0.221 0.000 1.141 85 S CA -0.360 58.028 58.200 0.314 0.000 1.027 85 S CB 2.306 65.603 63.200 0.161 0.000 1.043 85 S HN 0.430 nan 8.310 nan 0.000 0.530 86 H N 0.411 119.592 119.070 0.185 0.000 2.667 86 H HA 0.422 4.978 4.556 0.000 0.000 0.353 86 H C -1.586 173.800 175.328 0.096 0.000 1.072 86 H CA -0.559 55.580 56.048 0.151 0.000 1.214 86 H CB 1.961 31.790 29.762 0.113 0.000 1.600 86 H HN 0.762 nan 8.280 nan 0.000 0.527 87 D N 3.342 123.852 120.400 0.184 0.000 2.438 87 D HA 0.251 4.891 4.640 0.000 0.000 0.257 87 D C -0.921 175.449 176.300 0.116 0.000 1.148 87 D CA -0.349 53.726 54.000 0.126 0.000 0.902 87 D CB 0.840 41.691 40.800 0.085 0.000 1.062 87 D HN 0.133 nan 8.370 nan 0.000 0.518 88 V N 2.827 122.812 119.914 0.118 0.000 2.567 88 V HA 0.512 4.632 4.120 0.000 0.000 0.289 88 V C 0.421 176.568 176.094 0.087 0.000 1.049 88 V CA -0.326 62.035 62.300 0.102 0.000 0.969 88 V CB 1.831 33.712 31.823 0.098 0.000 0.995 88 V HN 0.559 nan 8.190 nan 0.000 0.471 89 T N 5.940 120.542 114.554 0.080 0.000 2.840 89 T HA 0.659 5.009 4.350 0.000 0.000 0.287 89 T C -0.489 174.260 174.700 0.082 0.000 0.991 89 T CA -0.169 61.978 62.100 0.079 0.000 0.964 89 T CB 0.887 69.791 68.868 0.061 0.000 0.954 89 T HN 0.384 nan 8.240 nan 0.000 0.438 90 I N 2.634 123.269 120.570 0.109 0.000 2.465 90 I HA 0.405 4.575 4.170 0.000 0.000 0.291 90 I C -0.074 176.115 176.117 0.120 0.000 1.014 90 I CA -1.350 60.020 61.300 0.116 0.000 1.093 90 I CB 2.045 40.127 38.000 0.137 0.000 1.267 90 I HN 0.271 nan 8.210 nan 0.000 0.431 91 V N 5.276 125.238 119.914 0.079 0.000 2.637 91 V HA 0.075 4.195 4.120 0.000 0.000 0.296 91 V C 1.387 177.523 176.094 0.070 0.000 1.046 91 V CA 0.230 62.558 62.300 0.047 0.000 1.066 91 V CB 1.179 33.020 31.823 0.030 0.000 0.968 91 V HN 1.032 nan 8.190 nan 0.000 0.483 92 A N 4.716 127.541 122.820 0.009 0.000 1.927 92 A HA -0.195 4.125 4.320 0.000 0.000 0.220 92 A C 1.729 179.353 177.584 0.068 0.000 1.185 92 A CA 2.248 54.300 52.037 0.026 0.000 0.639 92 A CB -0.496 18.442 19.000 -0.103 0.000 0.820 92 A HN 0.972 nan 8.150 nan 0.000 0.451 93 N N 0.192 118.913 118.700 0.035 0.000 2.280 93 N HA 0.008 4.748 4.740 0.000 0.000 0.192 93 N C 0.527 176.058 175.510 0.036 0.000 1.109 93 N CA 0.668 53.739 53.050 0.034 0.000 0.855 93 N CB -0.702 37.795 38.487 0.017 0.000 0.974 93 N HN 0.475 nan 8.380 nan 0.000 0.482 94 S N 0.667 116.392 115.700 0.042 0.000 2.540 94 S HA -0.036 4.434 4.470 0.000 0.000 0.272 94 S C 0.284 174.904 174.600 0.033 0.000 1.357 94 S CA -0.052 58.171 58.200 0.038 0.000 1.011 94 S CB -0.195 63.033 63.200 0.047 0.000 0.852 94 S HN 0.298 nan 8.310 nan 0.000 0.535 95 T N 1.166 115.737 114.554 0.028 0.000 2.909 95 T HA 0.237 4.587 4.350 0.000 0.000 0.289 95 T C 1.219 175.932 174.700 0.022 0.000 1.005 95 T CA -0.444 61.670 62.100 0.023 0.000 1.084 95 T CB 1.211 70.090 68.868 0.020 0.000 0.975 95 T HN 0.828 nan 8.240 nan 0.000 0.509 96 E N 1.256 121.466 120.200 0.017 0.000 2.219 96 E HA -0.214 4.136 4.350 0.000 0.000 0.198 96 E C 2.112 178.722 176.600 0.017 0.000 0.998 96 E CA 1.142 57.550 56.400 0.012 0.000 0.818 96 E CB -0.135 29.568 29.700 0.005 0.000 0.741 96 E HN 0.755 nan 8.360 nan 0.000 0.477 97 A N 0.929 123.760 122.820 0.019 0.000 1.835 97 A HA -0.243 4.077 4.320 0.000 0.000 0.215 97 A C 2.363 179.965 177.584 0.030 0.000 1.199 97 A CA 2.332 54.382 52.037 0.023 0.000 0.615 97 A CB -1.116 17.895 19.000 0.019 0.000 0.838 97 A HN 0.469 nan 8.150 nan 0.000 0.444 98 S N 0.403 116.120 115.700 0.029 0.000 2.377 98 S HA -0.335 4.135 4.470 0.000 0.000 0.224 98 S C 1.993 176.619 174.600 0.044 0.000 1.042 98 S CA 1.717 59.938 58.200 0.034 0.000 1.086 98 S CB -0.726 62.494 63.200 0.032 0.000 0.995 98 S HN 0.575 nan 8.310 nan 0.000 0.428 99 R N 1.268 121.792 120.500 0.041 0.000 2.113 99 R HA -0.096 4.244 4.340 0.000 0.000 0.244 99 R C 2.608 178.946 176.300 0.063 0.000 1.142 99 R CA 1.643 57.771 56.100 0.046 0.000 0.953 99 R CB -0.321 29.996 30.300 0.028 0.000 0.860 99 R HN 0.326 nan 8.270 nan 0.000 0.438 100 K N 0.625 121.058 120.400 0.054 0.000 1.965 100 K HA -0.177 4.143 4.320 0.000 0.000 0.220 100 K C 2.127 178.799 176.600 0.120 0.000 1.046 100 K CA 2.069 58.405 56.287 0.081 0.000 0.974 100 K CB -0.828 31.705 32.500 0.056 0.000 0.738 100 K HN 0.234 nan 8.250 nan 0.000 0.444 101 S N 1.744 117.491 115.700 0.078 0.000 2.407 101 S HA -0.277 4.193 4.470 0.000 0.000 0.244 101 S C 2.082 176.723 174.600 0.068 0.000 1.077 101 S CA 2.210 60.447 58.200 0.062 0.000 1.159 101 S CB -1.048 62.176 63.200 0.040 0.000 1.045 101 S HN 0.343 nan 8.310 nan 0.000 0.438 102 L N 0.854 122.121 121.223 0.074 0.000 2.010 102 L HA -0.159 4.181 4.340 0.000 0.000 0.219 102 L C 2.229 179.157 176.870 0.097 0.000 1.077 102 L CA 2.618 57.503 54.840 0.075 0.000 0.773 102 L CB -1.697 40.411 42.059 0.081 0.000 0.892 102 L HN 0.601 nan 8.230 nan 0.000 0.436 103 Y N 0.783 121.087 120.300 0.007 0.000 2.034 103 Y HA -0.308 4.242 4.550 0.000 0.000 0.269 103 Y C 2.444 178.344 175.900 -0.000 0.000 1.125 103 Y CA 2.183 60.283 58.100 -0.001 0.000 1.097 103 Y CB -1.012 37.441 38.460 -0.012 0.000 0.978 103 Y HN 0.380 nan 8.280 nan 0.000 0.480 104 D N 0.476 120.812 120.400 -0.107 0.000 2.248 104 D HA -0.285 4.355 4.640 0.000 0.000 0.191 104 D C 2.254 178.431 176.300 -0.205 0.000 1.013 104 D CA 2.215 56.089 54.000 -0.210 0.000 0.883 104 D CB -0.512 40.284 40.800 -0.007 0.000 0.915 104 D HN 0.450 nan 8.370 nan 0.000 0.448 105 L N 0.462 121.619 121.223 -0.110 0.000 1.961 105 L HA -0.166 4.174 4.340 0.000 0.000 0.209 105 L C 2.753 179.562 176.870 -0.101 0.000 1.075 105 L CA 1.564 56.359 54.840 -0.075 0.000 0.749 105 L CB -1.053 40.991 42.059 -0.025 0.000 0.890 105 L HN -0.022 nan 8.230 nan 0.000 0.433 106 T N -0.355 114.144 114.554 -0.091 0.000 2.649 106 T HA -0.328 4.022 4.350 0.000 0.000 0.268 106 T C 1.784 176.398 174.700 -0.144 0.000 1.036 106 T CA 1.936 63.995 62.100 -0.069 0.000 1.157 106 T CB -0.303 68.552 68.868 -0.021 0.000 0.861 106 T HN 0.243 nan 8.240 nan 0.000 0.445 107 K N 0.916 121.123 120.400 -0.323 0.000 2.001 107 K HA -0.249 4.071 4.320 0.000 0.000 0.223 107 K C 2.677 179.163 176.600 -0.190 0.000 1.055 107 K CA 2.299 58.364 56.287 -0.371 0.000 0.965 107 K CB -0.492 31.627 32.500 -0.636 0.000 0.730 107 K HN 0.443 nan 8.250 nan 0.000 0.449 108 S N 1.540 117.146 115.700 -0.156 0.000 2.382 108 S HA -0.159 4.311 4.470 0.000 0.000 0.228 108 S C 2.095 176.663 174.600 -0.053 0.000 1.027 108 S CA 1.118 59.266 58.200 -0.087 0.000 0.991 108 S CB -0.644 62.515 63.200 -0.068 0.000 0.823 108 S HN 0.461 nan 8.310 nan 0.000 0.469 109 L N 2.171 123.364 121.223 -0.048 0.000 2.010 109 L HA -0.114 4.226 4.340 0.000 0.000 0.219 109 L C 2.394 179.268 176.870 0.007 0.000 1.077 109 L CA 2.419 57.251 54.840 -0.014 0.000 0.773 109 L CB -1.575 40.482 42.059 -0.003 0.000 0.892 109 L HN 0.363 nan 8.230 nan 0.000 0.436 110 V N 1.028 120.945 119.914 0.006 0.000 2.287 110 V HA -0.244 3.876 4.120 0.000 0.000 0.248 110 V C 2.907 179.013 176.094 0.021 0.000 1.053 110 V CA 1.733 64.055 62.300 0.036 0.000 1.027 110 V CB -1.417 30.406 31.823 0.000 0.000 0.646 110 V HN 0.643 nan 8.190 nan 0.000 0.447 111 A N -0.587 122.225 122.820 -0.013 0.000 2.272 111 A HA -0.074 4.246 4.320 0.000 0.000 0.213 111 A C 1.240 178.825 177.584 0.001 0.000 1.183 111 A CA 0.905 52.935 52.037 -0.011 0.000 0.719 111 A CB -0.972 18.011 19.000 -0.028 0.000 0.771 111 A HN 0.513 nan 8.150 nan 0.000 0.484 112 T N 1.051 115.611 114.554 0.009 0.000 2.870 112 T HA 0.236 4.586 4.350 0.000 0.000 0.300 112 T C 1.719 176.429 174.700 0.018 0.000 0.989 112 T CA 0.416 62.523 62.100 0.011 0.000 1.139 112 T CB 1.267 70.143 68.868 0.013 0.000 0.920 112 T HN 0.638 nan 8.240 nan 0.000 0.537 113 S N 3.693 119.400 115.700 0.012 0.000 2.365 113 S HA -0.271 4.199 4.470 0.000 0.000 0.225 113 S C 1.809 176.418 174.600 0.015 0.000 1.039 113 S CA 1.146 59.354 58.200 0.013 0.000 1.033 113 S CB -0.499 62.706 63.200 0.008 0.000 0.887 113 S HN 0.774 nan 8.310 nan 0.000 0.447 114 Q N 0.780 120.587 119.800 0.012 0.000 2.077 114 Q HA -0.119 4.221 4.340 0.000 0.000 0.206 114 Q C 2.475 178.484 176.000 0.015 0.000 0.989 114 Q CA 1.957 57.766 55.803 0.010 0.000 0.853 114 Q CB -0.789 27.953 28.738 0.006 0.000 0.907 114 Q HN 0.561 nan 8.270 nan 0.000 0.418 115 V N 1.104 121.034 119.914 0.027 0.000 2.223 115 V HA -0.315 3.805 4.120 0.000 0.000 0.244 115 V C 2.263 178.386 176.094 0.049 0.000 1.045 115 V CA 2.256 64.582 62.300 0.044 0.000 1.000 115 V CB -0.922 30.947 31.823 0.077 0.000 0.635 115 V HN 0.469 nan 8.190 nan 0.000 0.445 116 E N 0.565 120.800 120.200 0.058 0.000 2.082 116 E HA -0.388 3.962 4.350 0.000 0.000 0.215 116 E C 1.822 178.442 176.600 0.034 0.000 1.048 116 E CA 2.591 59.026 56.400 0.057 0.000 0.869 116 E CB -0.395 29.331 29.700 0.044 0.000 0.773 116 E HN 0.717 nan 8.360 nan 0.000 0.466 117 D N 0.034 120.446 120.400 0.021 0.000 2.127 117 D HA -0.230 4.410 4.640 0.000 0.000 0.190 117 D C 1.966 178.266 176.300 0.000 0.000 1.000 117 D CA 1.810 55.816 54.000 0.009 0.000 0.839 117 D CB -0.318 40.485 40.800 0.005 0.000 0.955 117 D HN 0.210 nan 8.370 nan 0.000 0.446 118 L N 0.593 121.814 121.223 -0.003 0.000 1.978 118 L HA -0.235 4.105 4.340 0.000 0.000 0.218 118 L C 2.132 178.982 176.870 -0.035 0.000 1.075 118 L CA 1.736 56.563 54.840 -0.021 0.000 0.767 118 L CB -0.839 41.205 42.059 -0.025 0.000 0.890 118 L HN 0.062 nan 8.230 nan 0.000 0.434 119 V N -1.151 118.745 119.914 -0.029 0.000 2.287 119 V HA -0.279 3.841 4.120 0.000 0.000 0.248 119 V C 2.488 178.563 176.094 -0.031 0.000 1.053 119 V CA 1.852 64.122 62.300 -0.049 0.000 1.027 119 V CB -1.066 30.752 31.823 -0.007 0.000 0.646 119 V HN 0.417 nan 8.190 nan 0.000 0.447 120 V N 0.436 120.348 119.914 -0.002 0.000 2.453 120 V HA -0.090 4.030 4.120 0.000 0.000 0.247 120 V C 1.917 178.005 176.094 -0.011 0.000 1.048 120 V CA 1.952 64.252 62.300 0.001 0.000 1.049 120 V CB -0.573 31.261 31.823 0.017 0.000 0.672 120 V HN 0.589 nan 8.190 nan 0.000 0.457 121 N N -0.939 117.754 118.700 -0.013 0.000 2.197 121 N HA 0.281 5.021 4.740 0.000 0.000 0.201 121 N C 0.395 175.890 175.510 -0.024 0.000 1.148 121 N CA 0.054 53.094 53.050 -0.016 0.000 0.883 121 N CB 1.384 39.866 38.487 -0.009 0.000 1.012 121 N HN 0.268 nan 8.380 nan 0.000 0.507 122 L N 0.795 121.999 121.223 -0.032 0.000 3.471 122 L HA -0.144 4.196 4.340 0.000 0.000 0.454 122 L C -0.980 175.872 176.870 -0.031 0.000 1.286 122 L CA -0.175 54.641 54.840 -0.039 0.000 0.872 122 L CB -1.713 40.321 42.059 -0.042 0.000 1.842 122 L HN -0.169 nan 8.230 nan 0.000 0.801 123 V N 0.847 120.746 119.914 -0.024 0.000 2.322 123 V HA 0.246 4.366 4.120 0.000 0.000 0.258 123 V C -1.507 174.576 176.094 -0.019 0.000 1.074 123 V CA -1.265 61.024 62.300 -0.019 0.000 0.909 123 V CB 0.733 32.549 31.823 -0.012 0.000 1.090 123 V HN 0.082 nan 8.190 nan 0.000 0.486 124 P HA -0.041 nan 4.420 nan 0.000 0.264 124 P C 0.117 177.408 177.300 -0.015 0.000 1.173 124 P CA 0.462 63.550 63.100 -0.021 0.000 0.761 124 P CB 0.447 32.135 31.700 -0.020 0.000 0.794 125 L N 2.043 123.257 121.223 -0.015 0.000 2.476 125 L HA 0.510 4.850 4.340 0.000 0.000 0.264 125 L C 1.172 178.037 176.870 -0.008 0.000 1.224 125 L CA 0.304 55.138 54.840 -0.010 0.000 0.821 125 L CB -0.484 41.570 42.059 -0.009 0.000 1.101 125 L HN 0.673 nan 8.230 nan 0.000 0.488 126 G N 0.722 109.519 108.800 -0.005 0.000 2.911 126 G HA2 0.019 3.979 3.960 0.000 0.000 0.686 126 G HA3 0.019 3.979 3.960 0.000 0.000 0.686 126 G C -1.190 173.707 174.900 -0.004 0.000 1.136 126 G CA -0.963 44.134 45.100 -0.005 0.000 0.764 126 G HN 0.504 nan 8.290 nan 0.000 0.626 127 R N 0.000 120.498 120.500 -0.003 0.000 2.786 127 R HA 0.000 4.340 4.340 0.000 0.000 0.208 127 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 127 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535