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 1f2c_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAAVDWRAR GAVTAVKDQG QcGSCWAFSA IGNVECQWFL AGHPLTNLSE DATA SEQUENCE QMLVScDKTD SGcSGGLMNN AFEWIVQGAV YTEDSYPYEG ISPPcTTSGH DATA SEQUENCE TVGXATITGH VELPQDEAQI AAWLAVNGPV AVAVDAXXSS WMTYTGGVMX DATA SEQUENCE TScVSQLDHG VLLVGYAVPY WIIKNSWTTQ WGEEGYIRIA KGSXXXXNQc DATA SEQUENCE LVKEEASSAV VG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.635 177.584 0.085 0.000 1.274 1 A CA 0.000 52.084 52.037 0.078 0.000 0.836 1 A CB 0.000 19.060 19.000 0.100 0.000 0.831 2 P HA 0.493 nan 4.420 nan 0.000 0.269 2 P C 1.082 178.424 177.300 0.070 0.000 1.209 2 P CA 0.351 63.472 63.100 0.035 0.000 0.776 2 P CB 0.939 32.621 31.700 -0.030 0.000 0.876 3 A N 1.598 124.417 122.820 -0.002 0.000 1.972 3 A HA 0.270 4.588 4.320 -0.004 0.000 0.219 3 A C 0.992 178.529 177.584 -0.078 0.000 1.169 3 A CA 1.651 53.688 52.037 -0.001 0.000 0.635 3 A CB -0.563 18.413 19.000 -0.042 0.000 0.810 3 A HN 0.720 nan 8.150 nan 0.000 0.446 4 A N -1.691 120.977 122.820 -0.253 0.000 2.520 4 A HA 0.615 4.933 4.320 -0.004 0.000 0.298 4 A C -1.169 176.057 177.584 -0.597 0.000 1.051 4 A CA -0.358 51.384 52.037 -0.491 0.000 0.690 4 A CB 1.453 20.265 19.000 -0.312 0.000 1.281 4 A HN 0.562 nan 8.150 nan 0.000 0.402 5 V N 1.477 120.895 119.914 -0.827 0.000 2.888 5 V HA 0.674 4.792 4.120 -0.004 0.000 0.309 5 V C -1.554 174.253 176.094 -0.479 0.000 1.114 5 V CA -0.474 61.427 62.300 -0.664 0.000 0.940 5 V CB 2.306 33.718 31.823 -0.685 0.000 1.021 5 V HN 0.949 nan 8.190 nan 0.000 0.426 6 D N 1.995 122.138 120.400 -0.428 0.000 2.323 6 D HA 0.273 4.911 4.640 -0.004 0.000 0.242 6 D C 0.072 176.249 176.300 -0.205 0.000 1.347 6 D CA -0.446 53.422 54.000 -0.219 0.000 0.988 6 D CB 0.905 41.616 40.800 -0.149 0.000 1.314 6 D HN 0.482 nan 8.370 nan 0.000 0.564 7 W N 2.386 123.705 121.300 0.032 0.000 2.468 7 W HA -0.016 4.643 4.660 -0.003 0.000 0.262 7 W C 2.105 178.637 176.519 0.022 0.000 1.241 7 W CA 0.127 57.503 57.345 0.051 0.000 1.232 7 W CB 0.184 29.706 29.460 0.103 0.000 1.124 7 W HN 0.282 nan 8.180 nan 0.000 0.597 8 R N 0.037 120.640 120.500 0.172 0.000 2.092 8 R HA -0.076 4.262 4.340 -0.004 0.000 0.231 8 R C 2.375 178.691 176.300 0.027 0.000 1.119 8 R CA 1.364 57.512 56.100 0.081 0.000 0.970 8 R CB -0.865 29.423 30.300 -0.020 0.000 0.864 8 R HN 0.128 nan 8.270 nan 0.000 0.440 9 A N 1.188 124.003 122.820 -0.010 0.000 2.015 9 A HA -0.093 4.224 4.320 -0.004 0.000 0.219 9 A C 1.713 179.294 177.584 -0.005 0.000 1.163 9 A CA 0.988 53.006 52.037 -0.032 0.000 0.646 9 A CB -0.131 18.825 19.000 -0.073 0.000 0.806 9 A HN 0.130 nan 8.150 nan 0.000 0.448 10 R N -1.089 119.434 120.500 0.037 0.000 2.334 10 R HA 0.164 4.502 4.340 -0.004 0.000 0.220 10 R C 1.057 177.424 176.300 0.113 0.000 0.917 10 R CA 0.592 56.753 56.100 0.102 0.000 1.073 10 R CB -0.223 30.175 30.300 0.164 0.000 1.056 10 R HN 0.673 nan 8.270 nan 0.000 0.506 11 G N 0.912 109.718 108.800 0.011 0.000 2.198 11 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.260 11 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.260 11 G C 0.697 175.299 174.900 -0.496 0.000 1.025 11 G CA 0.441 45.451 45.100 -0.150 0.000 0.769 11 G HN 0.458 nan 8.290 nan 0.000 0.507 12 A N -1.179 121.491 122.820 -0.251 0.000 2.308 12 A HA 0.654 4.971 4.320 -0.004 0.000 0.217 12 A C 0.861 178.371 177.584 -0.125 0.000 1.216 12 A CA 1.077 52.910 52.037 -0.339 0.000 0.864 12 A CB 0.566 19.704 19.000 0.231 0.000 0.902 12 A HN 1.035 nan 8.150 nan 0.000 0.499 13 V N 1.286 121.173 119.914 -0.045 0.000 2.540 13 V HA 0.388 4.506 4.120 -0.004 0.000 0.302 13 V C 0.646 176.764 176.094 0.039 0.000 1.035 13 V CA -0.317 62.016 62.300 0.056 0.000 0.873 13 V CB 1.378 33.305 31.823 0.173 0.000 0.992 13 V HN 0.483 nan 8.190 nan 0.000 0.428 14 T N 2.159 116.744 114.554 0.053 0.000 2.698 14 T HA 0.652 5.000 4.350 -0.004 0.000 0.295 14 T C 0.500 175.250 174.700 0.084 0.000 1.007 14 T CA 0.082 62.215 62.100 0.054 0.000 0.980 14 T CB 0.959 69.859 68.868 0.054 0.000 1.036 14 T HN 1.157 nan 8.240 nan 0.000 0.526 15 A N 0.614 123.479 122.820 0.075 0.000 2.406 15 A HA 0.489 4.807 4.320 -0.004 0.000 0.243 15 A C 0.467 178.094 177.584 0.072 0.000 1.082 15 A CA -0.716 51.373 52.037 0.086 0.000 0.786 15 A CB -0.209 18.834 19.000 0.072 0.000 1.029 15 A HN 0.837 nan 8.150 nan 0.000 0.495 16 V N 2.910 122.864 119.914 0.068 0.000 2.585 16 V HA 0.079 4.197 4.120 -0.004 0.000 0.296 16 V C 0.728 176.828 176.094 0.011 0.000 1.035 16 V CA 0.434 62.735 62.300 0.003 0.000 1.084 16 V CB 0.311 32.129 31.823 -0.009 0.000 0.953 16 V HN 0.949 nan 8.190 nan 0.000 0.483 17 K N 2.963 123.353 120.400 -0.017 0.000 2.502 17 K HA 0.559 4.877 4.320 -0.004 0.000 0.252 17 K C -0.896 175.615 176.600 -0.148 0.000 1.043 17 K CA -0.875 55.399 56.287 -0.021 0.000 0.999 17 K CB 0.745 33.324 32.500 0.131 0.000 1.343 17 K HN 0.619 nan 8.250 nan 0.000 0.513 18 D N 0.799 121.073 120.400 -0.209 0.000 2.575 18 D HA 0.035 4.672 4.640 -0.004 0.000 0.250 18 D C 0.159 176.201 176.300 -0.430 0.000 1.279 18 D CA -0.344 53.511 54.000 -0.240 0.000 0.925 18 D CB 1.274 42.044 40.800 -0.050 0.000 1.261 18 D HN 0.544 nan 8.370 nan 0.000 0.567 19 Q N 2.898 122.319 119.800 -0.631 0.000 2.378 19 Q HA 0.222 4.560 4.340 -0.004 0.000 0.205 19 Q C 1.158 177.193 176.000 0.060 0.000 0.954 19 Q CA 0.466 55.963 55.803 -0.510 0.000 0.901 19 Q CB 0.143 28.542 28.738 -0.565 0.000 0.981 19 Q HN 0.544 nan 8.270 nan 0.000 0.483 20 G N 1.507 110.306 108.800 -0.002 0.000 2.539 20 G HA2 -0.307 3.650 3.960 -0.004 0.000 0.256 20 G HA3 -0.307 3.650 3.960 -0.004 0.000 0.256 20 G C 0.014 174.903 174.900 -0.017 0.000 1.233 20 G CA 0.156 45.280 45.100 0.040 0.000 0.936 20 G HN 0.315 nan 8.290 nan 0.000 0.571 21 Q N -0.357 119.442 119.800 -0.001 0.000 2.253 21 Q HA 0.251 4.589 4.340 -0.004 0.000 0.210 21 Q C 0.737 176.734 176.000 -0.006 0.000 0.907 21 Q CA 0.559 56.342 55.803 -0.034 0.000 0.948 21 Q CB -0.308 28.410 28.738 -0.032 0.000 1.033 21 Q HN 0.698 nan 8.270 nan 0.000 0.471 22 c N -0.437 118.190 118.600 0.044 0.000 2.351 22 c HA 0.707 5.274 4.570 -0.004 0.000 0.326 22 c C 1.331 175.484 174.090 0.105 0.000 1.272 22 c CA -0.621 55.759 56.329 0.086 0.000 1.650 22 c CB 0.758 43.356 42.510 0.146 0.000 2.257 22 c HN 0.576 nan 8.230 nan 0.000 0.505 23 G N 4.000 112.867 108.800 0.111 0.000 3.455 23 G HA2 0.202 4.160 3.960 -0.004 0.000 0.250 23 G HA3 0.202 4.160 3.960 -0.004 0.000 0.250 23 G C 0.846 175.919 174.900 0.288 0.000 1.071 23 G CA 0.398 45.588 45.100 0.151 0.000 1.812 23 G HN 1.116 nan 8.290 nan 0.000 0.643 24 S N -1.032 114.810 115.700 0.237 0.000 2.614 24 S HA -0.059 4.409 4.470 -0.004 0.000 0.230 24 S C 2.246 176.831 174.600 -0.026 0.000 0.952 24 S CA 0.181 58.433 58.200 0.086 0.000 0.949 24 S CB -0.917 62.385 63.200 0.170 0.000 0.786 24 S HN 0.754 nan 8.310 nan 0.000 0.478 25 C N 1.365 120.769 119.300 0.174 0.000 2.396 25 C HA -0.127 4.331 4.460 -0.004 0.000 0.277 25 C C 2.697 177.707 174.990 0.033 0.000 1.231 25 C CA 0.684 59.802 59.018 0.167 0.000 1.775 25 C CB -2.082 25.874 27.740 0.360 0.000 2.036 25 C HN 0.888 nan 8.230 nan 0.000 0.484 26 W N 2.517 123.824 121.300 0.012 0.000 2.342 26 W HA 0.008 4.668 4.660 0.001 0.000 0.297 26 W C 2.223 178.667 176.519 -0.125 0.000 1.213 26 W CA 1.481 58.769 57.345 -0.095 0.000 1.251 26 W CB -1.588 27.801 29.460 -0.119 0.000 1.136 26 W HN 0.497 nan 8.180 nan 0.000 0.526 27 A N 0.626 122.765 122.820 -1.135 0.000 1.929 27 A HA -0.038 4.280 4.320 -0.004 0.000 0.216 27 A C 1.869 179.071 177.584 -0.637 0.000 1.176 27 A CA 1.246 52.622 52.037 -1.102 0.000 0.628 27 A CB -1.322 16.798 19.000 -1.467 0.000 0.816 27 A HN 0.193 nan 8.150 nan 0.000 0.444 28 F N -0.025 119.652 119.950 -0.455 0.000 2.186 28 F HA -0.099 4.424 4.527 -0.006 0.000 0.299 28 F C 2.928 178.590 175.800 -0.231 0.000 1.090 28 F CA 1.439 59.253 58.000 -0.309 0.000 1.307 28 F CB -0.335 38.498 39.000 -0.278 0.000 1.019 28 F HN 0.271 nan 8.300 nan 0.000 0.489 29 S N -0.068 115.591 115.700 -0.070 0.000 2.355 29 S HA -0.159 4.309 4.470 -0.004 0.000 0.222 29 S C 2.339 176.900 174.600 -0.066 0.000 1.031 29 S CA 1.197 59.346 58.200 -0.084 0.000 0.993 29 S CB -0.579 62.548 63.200 -0.122 0.000 0.859 29 S HN 0.278 nan 8.310 nan 0.000 0.453 30 A N 2.064 124.795 122.820 -0.148 0.000 1.858 30 A HA 0.017 4.335 4.320 -0.004 0.000 0.216 30 A C 2.144 179.747 177.584 0.032 0.000 1.190 30 A CA 1.553 53.509 52.037 -0.135 0.000 0.617 30 A CB -0.799 17.976 19.000 -0.375 0.000 0.827 30 A HN 0.565 nan 8.150 nan 0.000 0.443 31 I N 0.119 120.622 120.570 -0.112 0.000 2.286 31 I HA -0.183 3.985 4.170 -0.004 0.000 0.248 31 I C 2.682 178.778 176.117 -0.035 0.000 1.115 31 I CA 1.506 62.743 61.300 -0.105 0.000 1.392 31 I CB -1.994 35.848 38.000 -0.263 0.000 1.065 31 I HN 0.370 nan 8.210 nan 0.000 0.418 32 G N 1.267 110.049 108.800 -0.030 0.000 2.440 32 G HA2 -0.326 3.631 3.960 -0.004 0.000 0.218 32 G HA3 -0.326 3.631 3.960 -0.004 0.000 0.218 32 G C 1.516 176.458 174.900 0.069 0.000 1.154 32 G CA 0.876 45.990 45.100 0.023 0.000 0.767 32 G HN 0.458 nan 8.290 nan 0.000 0.552 33 N N 0.506 119.266 118.700 0.099 0.000 2.142 33 N HA -0.116 4.622 4.740 -0.004 0.000 0.186 33 N C 2.256 177.843 175.510 0.129 0.000 1.023 33 N CA 1.582 54.714 53.050 0.136 0.000 0.852 33 N CB -0.147 38.473 38.487 0.221 0.000 0.998 33 N HN 0.195 nan 8.380 nan 0.000 0.424 34 V N 1.622 121.618 119.914 0.136 0.000 2.407 34 V HA -0.166 3.951 4.120 -0.004 0.000 0.248 34 V C 2.155 178.335 176.094 0.143 0.000 1.055 34 V CA 1.630 63.998 62.300 0.113 0.000 1.049 34 V CB -0.562 31.305 31.823 0.073 0.000 0.662 34 V HN 0.338 nan 8.190 nan 0.000 0.455 35 E N -0.688 119.583 120.200 0.118 0.000 2.077 35 E HA -0.228 4.120 4.350 -0.004 0.000 0.193 35 E C 2.277 179.019 176.600 0.237 0.000 0.989 35 E CA 1.814 58.312 56.400 0.164 0.000 0.800 35 E CB -0.298 29.462 29.700 0.101 0.000 0.746 35 E HN 0.624 nan 8.360 nan 0.000 0.452 36 C N 0.942 120.344 119.300 0.169 0.000 2.453 36 C HA -0.069 4.388 4.460 -0.004 0.000 0.277 36 C C 2.570 177.661 174.990 0.169 0.000 1.262 36 C CA 0.254 59.363 59.018 0.153 0.000 1.718 36 C CB -0.606 27.168 27.740 0.056 0.000 2.031 36 C HN 0.433 nan 8.230 nan 0.000 0.480 37 Q N -0.464 119.422 119.800 0.142 0.000 2.170 37 Q HA -0.177 4.161 4.340 -0.004 0.000 0.203 37 Q C 1.985 178.113 176.000 0.213 0.000 0.976 37 Q CA 1.263 57.140 55.803 0.123 0.000 0.858 37 Q CB -0.545 28.262 28.738 0.115 0.000 0.907 37 Q HN 0.893 nan 8.270 nan 0.000 0.433 38 W N 0.112 121.461 121.300 0.082 0.000 2.409 38 W HA -0.202 4.455 4.660 -0.005 0.000 0.299 38 W C 1.835 178.476 176.519 0.203 0.000 1.203 38 W CA 0.799 58.212 57.345 0.113 0.000 1.298 38 W CB -0.378 29.116 29.460 0.057 0.000 1.127 38 W HN 0.144 nan 8.180 nan 0.000 0.528 39 F N 1.656 121.696 119.950 0.151 0.000 2.102 39 F HA -0.228 4.296 4.527 -0.005 0.000 0.298 39 F C 2.176 177.939 175.800 -0.062 0.000 1.105 39 F CA 2.158 60.176 58.000 0.030 0.000 1.239 39 F CB -0.831 38.215 39.000 0.077 0.000 0.991 39 F HN -0.284 nan 8.300 nan 0.000 0.474 40 L N 0.266 121.392 121.223 -0.163 0.000 2.353 40 L HA -0.144 4.194 4.340 -0.004 0.000 0.220 40 L C 2.456 179.138 176.870 -0.313 0.000 1.133 40 L CA 0.795 55.459 54.840 -0.294 0.000 0.798 40 L CB -0.977 40.978 42.059 -0.173 0.000 0.922 40 L HN 0.315 nan 8.230 nan 0.000 0.445 41 A N -0.360 122.299 122.820 -0.269 0.000 2.238 41 A HA 0.330 4.648 4.320 -0.004 0.000 0.208 41 A C 1.579 178.850 177.584 -0.522 0.000 1.177 41 A CA 0.730 52.602 52.037 -0.277 0.000 0.804 41 A CB -0.247 18.675 19.000 -0.130 0.000 0.823 41 A HN 0.490 nan 8.150 nan 0.000 0.482 42 G N -0.847 107.566 108.800 -0.645 0.000 2.145 42 G HA2 -0.111 3.846 3.960 -0.004 0.000 0.176 42 G HA3 -0.111 3.846 3.960 -0.004 0.000 0.176 42 G C -0.263 174.081 174.900 -0.926 0.000 1.013 42 G CA -0.026 44.636 45.100 -0.730 0.000 0.689 42 G HN 0.669 nan 8.290 nan 0.000 0.506 43 H N -0.150 118.583 119.070 -0.562 0.000 2.679 43 H HA 0.481 5.035 4.556 -0.004 0.000 0.367 43 H C -2.387 172.863 175.328 -0.130 0.000 1.162 43 H CA -1.537 54.251 56.048 -0.434 0.000 1.181 43 H CB 2.231 31.437 29.762 -0.927 0.000 1.693 43 H HN 0.149 nan 8.280 nan 0.000 0.538 44 P HA -0.029 nan 4.420 nan 0.000 0.269 44 P C 0.110 177.656 177.300 0.411 0.000 1.209 44 P CA -0.529 62.744 63.100 0.289 0.000 0.776 44 P CB 1.075 32.903 31.700 0.213 0.000 0.876 45 L N 3.138 124.620 121.223 0.431 0.000 2.562 45 L HA 0.119 4.457 4.340 -0.004 0.000 0.271 45 L C -0.122 176.887 176.870 0.233 0.000 1.167 45 L CA 1.448 56.465 54.840 0.294 0.000 0.917 45 L CB -0.613 41.453 42.059 0.012 0.000 1.187 45 L HN 0.366 nan 8.230 nan 0.000 0.482 46 T N 3.927 118.639 114.554 0.264 0.000 2.861 46 T HA 0.361 4.709 4.350 -0.004 0.000 0.287 46 T C -0.322 174.449 174.700 0.119 0.000 1.003 46 T CA -0.709 61.505 62.100 0.189 0.000 0.977 46 T CB 1.057 70.056 68.868 0.218 0.000 0.996 46 T HN 0.447 nan 8.240 nan 0.000 0.448 47 N N 2.331 121.079 118.700 0.081 0.000 2.442 47 N HA 0.403 5.141 4.740 -0.004 0.000 0.265 47 N C -0.520 175.001 175.510 0.018 0.000 1.138 47 N CA -0.051 53.026 53.050 0.045 0.000 0.956 47 N CB 0.240 38.754 38.487 0.045 0.000 1.067 47 N HN 0.464 nan 8.380 nan 0.000 0.474 48 L N 0.063 121.273 121.223 -0.022 0.000 2.365 48 L HA 0.480 4.818 4.340 -0.004 0.000 0.267 48 L C 0.682 177.493 176.870 -0.099 0.000 1.033 48 L CA -0.963 53.841 54.840 -0.059 0.000 0.802 48 L CB 1.192 43.193 42.059 -0.097 0.000 1.267 48 L HN 0.360 nan 8.230 nan 0.000 0.457 49 S N -0.367 115.270 115.700 -0.104 0.000 2.411 49 S HA 0.142 4.610 4.470 -0.004 0.000 0.294 49 S C 0.527 174.936 174.600 -0.318 0.000 1.115 49 S CA -0.508 57.591 58.200 -0.167 0.000 1.071 49 S CB 0.623 63.770 63.200 -0.088 0.000 0.967 49 S HN 0.584 nan 8.310 nan 0.000 0.488 50 E N 3.016 122.954 120.200 -0.437 0.000 2.112 50 E HA -0.068 4.280 4.350 -0.004 0.000 0.190 50 E C 1.856 178.169 176.600 -0.479 0.000 0.979 50 E CA 0.655 56.677 56.400 -0.630 0.000 0.814 50 E CB -0.114 28.884 29.700 -1.171 0.000 0.762 50 E HN 0.674 nan 8.360 nan 0.000 0.460 51 Q N 0.363 119.954 119.800 -0.349 0.000 2.181 51 Q HA -0.155 4.183 4.340 -0.004 0.000 0.205 51 Q C 1.997 177.556 176.000 -0.736 0.000 0.980 51 Q CA 1.523 57.068 55.803 -0.431 0.000 0.862 51 Q CB -0.223 28.279 28.738 -0.395 0.000 0.905 51 Q HN 0.396 nan 8.270 nan 0.000 0.429 52 M N -1.025 118.063 119.600 -0.852 0.000 2.080 52 M HA -0.202 4.275 4.480 -0.004 0.000 0.260 52 M C 1.536 177.571 176.300 -0.441 0.000 1.068 52 M CA 1.550 56.450 55.300 -0.668 0.000 1.109 52 M CB -0.069 32.363 32.600 -0.281 0.000 1.342 52 M HN 0.353 nan 8.290 nan 0.000 0.405 53 L N -0.548 120.411 121.223 -0.440 0.000 2.027 53 L HA -0.169 4.168 4.340 -0.004 0.000 0.206 53 L C 2.417 179.114 176.870 -0.289 0.000 1.074 53 L CA 0.880 55.459 54.840 -0.436 0.000 0.745 53 L CB -0.766 41.013 42.059 -0.467 0.000 0.898 53 L HN 0.183 nan 8.230 nan 0.000 0.433 54 V N -0.815 118.917 119.914 -0.303 0.000 2.332 54 V HA -0.294 3.824 4.120 -0.004 0.000 0.248 54 V C 2.523 178.572 176.094 -0.074 0.000 1.055 54 V CA 2.191 64.437 62.300 -0.090 0.000 1.038 54 V CB -0.472 31.283 31.823 -0.113 0.000 0.651 54 V HN 0.364 nan 8.190 nan 0.000 0.450 55 S N -1.480 114.125 115.700 -0.159 0.000 2.388 55 S HA -0.111 4.357 4.470 -0.004 0.000 0.223 55 S C 1.834 176.381 174.600 -0.089 0.000 1.034 55 S CA 1.493 59.642 58.200 -0.085 0.000 0.963 55 S CB -0.172 63.018 63.200 -0.017 0.000 0.827 55 S HN 0.663 nan 8.310 nan 0.000 0.481 56 c N 1.073 119.559 118.600 -0.190 0.000 2.674 56 c HA 0.219 4.786 4.570 -0.004 0.000 0.276 56 c C 1.006 174.728 174.090 -0.613 0.000 1.300 56 c CA -0.887 55.317 56.329 -0.209 0.000 1.732 56 c CB -0.817 41.708 42.510 0.026 0.000 2.076 56 c HN 0.446 nan 8.230 nan 0.000 0.548 57 D N 1.815 121.625 120.400 -0.983 0.000 2.441 57 D HA 0.026 4.664 4.640 -0.004 0.000 0.243 57 D C 1.186 177.166 176.300 -0.533 0.000 1.257 57 D CA 0.316 53.555 54.000 -1.268 0.000 1.027 57 D CB 0.256 40.574 40.800 -0.803 0.000 1.084 57 D HN 0.224 nan 8.370 nan 0.000 0.514 58 K N 1.201 121.404 120.400 -0.328 0.000 2.439 58 K HA -0.052 4.266 4.320 -0.004 0.000 0.197 58 K C 1.669 178.210 176.600 -0.098 0.000 1.041 58 K CA 0.635 56.854 56.287 -0.115 0.000 0.970 58 K CB -0.275 32.234 32.500 0.015 0.000 0.773 58 K HN 0.490 nan 8.250 nan 0.000 0.479 59 T N -1.717 112.776 114.554 -0.102 0.000 3.113 59 T HA 0.033 4.381 4.350 -0.004 0.000 0.256 59 T C 0.548 175.125 174.700 -0.205 0.000 1.131 59 T CA 0.167 62.217 62.100 -0.083 0.000 1.074 59 T CB 0.261 69.133 68.868 0.006 0.000 0.944 59 T HN -0.073 nan 8.240 nan 0.000 0.516 60 D N 0.781 120.991 120.400 -0.317 0.000 2.525 60 D HA 0.451 5.088 4.640 -0.004 0.000 0.249 60 D C -0.300 175.757 176.300 -0.405 0.000 1.072 60 D CA -0.655 53.030 54.000 -0.526 0.000 1.067 60 D CB 2.088 42.279 40.800 -1.014 0.000 1.282 60 D HN 0.052 nan 8.370 nan 0.000 0.587 61 S N -0.132 115.285 115.700 -0.472 0.000 2.526 61 S HA 0.396 4.864 4.470 -0.004 0.000 0.245 61 S C 0.971 175.521 174.600 -0.083 0.000 1.103 61 S CA -0.124 57.933 58.200 -0.238 0.000 1.095 61 S CB 0.348 63.423 63.200 -0.208 0.000 0.826 61 S HN 0.735 nan 8.310 nan 0.000 0.468 62 G N 1.589 110.422 108.800 0.055 0.000 2.685 62 G HA2 -0.409 3.549 3.960 -0.004 0.000 0.329 62 G HA3 -0.409 3.549 3.960 -0.004 0.000 0.329 62 G C 1.049 176.143 174.900 0.324 0.000 1.271 62 G CA 0.715 45.959 45.100 0.241 0.000 1.003 62 G HN 0.571 nan 8.290 nan 0.000 0.549 63 c N 1.104 119.806 118.600 0.170 0.000 2.539 63 c HA 0.435 5.003 4.570 -0.004 0.000 0.271 63 c C 2.568 176.731 174.090 0.122 0.000 1.412 63 c CA 1.085 57.509 56.329 0.158 0.000 1.729 63 c CB -1.076 41.481 42.510 0.078 0.000 1.739 63 c HN 0.536 nan 8.230 nan 0.000 0.570 64 S N 0.024 115.772 115.700 0.079 0.000 2.575 64 S HA 0.473 4.941 4.470 -0.004 0.000 0.237 64 S C 0.740 175.323 174.600 -0.028 0.000 0.975 64 S CA 0.720 58.929 58.200 0.014 0.000 0.960 64 S CB 0.117 63.301 63.200 -0.026 0.000 0.822 64 S HN 0.876 nan 8.310 nan 0.000 0.472 65 G N -0.211 108.594 108.800 0.009 0.000 2.555 65 G HA2 0.392 4.350 3.960 -0.004 0.000 0.686 65 G HA3 0.392 4.350 3.960 -0.004 0.000 0.686 65 G C -0.389 174.013 174.900 -0.830 0.000 1.275 65 G CA -0.541 44.447 45.100 -0.186 0.000 0.871 65 G HN 0.832 nan 8.290 nan 0.000 0.603 66 G N -1.537 106.645 108.800 -1.029 0.000 2.342 66 G HA2 0.677 4.634 3.960 -0.004 0.000 0.297 66 G HA3 0.677 4.634 3.960 -0.004 0.000 0.297 66 G C -1.502 173.041 174.900 -0.595 0.000 1.313 66 G CA -0.377 43.963 45.100 -1.268 0.000 0.830 66 G HN 1.297 nan 8.290 nan 0.000 0.506 67 L N 0.439 121.392 121.223 -0.450 0.000 2.365 67 L HA 0.403 4.740 4.340 -0.004 0.000 0.273 67 L C 1.172 177.943 176.870 -0.165 0.000 1.000 67 L CA -1.011 53.701 54.840 -0.213 0.000 0.819 67 L CB 2.106 44.049 42.059 -0.195 0.000 1.284 67 L HN 0.565 nan 8.230 nan 0.000 0.418 68 M N 1.035 120.526 119.600 -0.182 0.000 2.159 68 M HA -0.119 4.358 4.480 -0.004 0.000 0.263 68 M C 1.718 177.580 176.300 -0.730 0.000 1.063 68 M CA 1.582 56.614 55.300 -0.446 0.000 1.110 68 M CB -0.521 31.811 32.600 -0.446 0.000 1.374 68 M HN 0.545 nan 8.290 nan 0.000 0.411 69 N N 0.269 118.737 118.700 -0.386 0.000 2.223 69 N HA -0.111 4.627 4.740 -0.004 0.000 0.185 69 N C 1.362 176.720 175.510 -0.254 0.000 1.016 69 N CA 1.033 53.900 53.050 -0.305 0.000 0.863 69 N CB -0.529 37.910 38.487 -0.080 0.000 0.983 69 N HN 0.372 nan 8.380 nan 0.000 0.429 70 N N 1.009 119.599 118.700 -0.183 0.000 2.142 70 N HA -0.009 4.729 4.740 -0.004 0.000 0.186 70 N C 1.650 177.144 175.510 -0.027 0.000 1.023 70 N CA 1.117 54.111 53.050 -0.094 0.000 0.852 70 N CB -0.452 37.948 38.487 -0.146 0.000 0.998 70 N HN 0.212 nan 8.380 nan 0.000 0.424 71 A N 0.356 123.122 122.820 -0.089 0.000 1.902 71 A HA -0.099 4.218 4.320 -0.004 0.000 0.217 71 A C 1.823 179.466 177.584 0.098 0.000 1.181 71 A CA 1.052 53.106 52.037 0.029 0.000 0.623 71 A CB -0.840 18.148 19.000 -0.020 0.000 0.818 71 A HN 0.161 nan 8.150 nan 0.000 0.443 72 F N 0.357 120.284 119.950 -0.038 0.000 2.134 72 F HA -0.109 4.410 4.527 -0.014 0.000 0.299 72 F C 2.434 178.222 175.800 -0.019 0.000 1.097 72 F CA 1.315 59.261 58.000 -0.091 0.000 1.264 72 F CB -0.947 37.841 39.000 -0.353 0.000 1.001 72 F HN 0.356 nan 8.300 nan 0.000 0.479 73 E N -1.508 118.784 120.200 0.155 0.000 2.106 73 E HA -0.250 4.097 4.350 -0.004 0.000 0.192 73 E C 2.059 178.740 176.600 0.134 0.000 0.984 73 E CA 1.134 57.626 56.400 0.153 0.000 0.806 73 E CB -0.499 29.280 29.700 0.132 0.000 0.750 73 E HN 0.546 nan 8.360 nan 0.000 0.458 74 W N 1.601 122.910 121.300 0.015 0.000 2.358 74 W HA -0.142 4.511 4.660 -0.011 0.000 0.303 74 W C 1.757 178.278 176.519 0.004 0.000 1.208 74 W CA 1.288 58.637 57.345 0.005 0.000 1.274 74 W CB -0.171 29.288 29.460 -0.002 0.000 1.138 74 W HN -0.078 nan 8.180 nan 0.000 0.515 75 I N -0.101 120.548 120.570 0.131 0.000 2.163 75 I HA -0.363 3.805 4.170 -0.004 0.000 0.243 75 I C 2.162 178.149 176.117 -0.217 0.000 1.085 75 I CA 1.685 62.937 61.300 -0.081 0.000 1.347 75 I CB -1.026 37.040 38.000 0.109 0.000 1.044 75 I HN -0.152 nan 8.210 nan 0.000 0.408 76 V N -0.016 119.846 119.914 -0.086 0.000 2.323 76 V HA -0.239 3.879 4.120 -0.004 0.000 0.244 76 V C 1.596 177.610 176.094 -0.133 0.000 1.041 76 V CA 1.526 63.778 62.300 -0.081 0.000 1.025 76 V CB -0.618 31.209 31.823 0.007 0.000 0.656 76 V HN 0.469 nan 8.190 nan 0.000 0.451 77 Q N 0.201 119.915 119.800 -0.144 0.000 2.292 77 Q HA 0.206 4.544 4.340 -0.004 0.000 0.247 77 Q C 1.240 177.092 176.000 -0.248 0.000 0.911 77 Q CA 0.443 56.157 55.803 -0.148 0.000 0.948 77 Q CB 0.026 28.717 28.738 -0.077 0.000 1.093 77 Q HN 0.636 nan 8.270 nan 0.000 0.428 78 G N -0.641 108.062 108.800 -0.162 0.000 3.443 78 G HA2 0.351 4.308 3.960 -0.004 0.000 0.252 78 G HA3 0.351 4.308 3.960 -0.004 0.000 0.252 78 G C 0.140 174.945 174.900 -0.158 0.000 1.015 78 G CA -0.092 44.934 45.100 -0.125 0.000 0.891 78 G HN 0.337 nan 8.290 nan 0.000 0.510 79 A N 0.464 123.160 122.820 -0.207 0.000 2.363 79 A HA 0.658 4.976 4.320 -0.004 0.000 0.270 79 A C -0.587 176.778 177.584 -0.365 0.000 1.121 79 A CA -0.138 51.742 52.037 -0.262 0.000 0.800 79 A CB 1.138 20.003 19.000 -0.225 0.000 1.052 79 A HN 0.382 nan 8.150 nan 0.000 0.493 80 V N 3.973 123.674 119.914 -0.356 0.000 2.443 80 V HA 0.240 4.357 4.120 -0.004 0.000 0.293 80 V C -0.680 175.258 176.094 -0.260 0.000 1.021 80 V CA -0.434 61.668 62.300 -0.331 0.000 0.848 80 V CB 0.551 32.227 31.823 -0.245 0.000 0.998 80 V HN 0.846 nan 8.190 nan 0.000 0.424 81 Y N 2.098 122.373 120.300 -0.042 0.000 2.357 81 Y HA 0.324 4.874 4.550 -0.001 0.000 0.340 81 Y C 1.557 177.433 175.900 -0.041 0.000 1.260 81 Y CA -0.395 57.698 58.100 -0.012 0.000 1.425 81 Y CB 0.762 39.262 38.460 0.067 0.000 1.326 81 Y HN 0.699 nan 8.280 nan 0.000 0.580 82 T N -2.211 112.452 114.554 0.181 0.000 2.899 82 T HA 0.070 4.417 4.350 -0.004 0.000 0.295 82 T C 0.839 175.602 174.700 0.105 0.000 1.033 82 T CA -0.652 61.503 62.100 0.092 0.000 1.084 82 T CB 1.456 70.375 68.868 0.086 0.000 0.979 82 T HN 0.851 nan 8.240 nan 0.000 0.532 83 E N 0.614 120.852 120.200 0.064 0.000 2.106 83 E HA -0.182 4.166 4.350 -0.004 0.000 0.192 83 E C 1.259 177.918 176.600 0.098 0.000 0.984 83 E CA 1.225 57.664 56.400 0.065 0.000 0.806 83 E CB -0.048 29.673 29.700 0.036 0.000 0.750 83 E HN 0.708 nan 8.360 nan 0.000 0.458 84 D N -0.064 120.388 120.400 0.088 0.000 2.178 84 D HA -0.136 4.502 4.640 -0.004 0.000 0.201 84 D C 2.056 178.412 176.300 0.094 0.000 0.980 84 D CA 1.498 55.548 54.000 0.085 0.000 0.842 84 D CB -0.116 40.726 40.800 0.071 0.000 0.948 84 D HN 0.231 nan 8.370 nan 0.000 0.472 85 S N -1.571 114.197 115.700 0.113 0.000 2.501 85 S HA -0.055 4.413 4.470 -0.004 0.000 0.220 85 S C 0.805 175.524 174.600 0.199 0.000 0.997 85 S CA -0.223 58.053 58.200 0.127 0.000 0.919 85 S CB -0.002 63.264 63.200 0.110 0.000 0.778 85 S HN 0.362 nan 8.310 nan 0.000 0.523 86 Y N 2.218 122.532 120.300 0.024 0.000 2.513 86 Y HA 0.409 4.958 4.550 -0.002 0.000 0.341 86 Y C -3.072 172.819 175.900 -0.013 0.000 1.075 86 Y CA -2.777 55.280 58.100 -0.072 0.000 1.190 86 Y CB 1.141 39.417 38.460 -0.305 0.000 1.111 86 Y HN 0.180 nan 8.280 nan 0.000 0.644 87 P HA -0.057 nan 4.420 nan 0.000 0.269 87 P C -0.470 176.942 177.300 0.186 0.000 1.215 87 P CA 0.361 63.571 63.100 0.184 0.000 0.780 87 P CB 0.813 32.599 31.700 0.143 0.000 0.898 88 Y N 2.331 122.647 120.300 0.028 0.000 2.414 88 Y HA 0.015 4.562 4.550 -0.005 0.000 0.421 88 Y C 1.641 177.567 175.900 0.042 0.000 1.365 88 Y CA 0.851 58.955 58.100 0.007 0.000 1.949 88 Y CB 0.357 38.845 38.460 0.046 0.000 1.747 88 Y HN 0.568 nan 8.280 nan 0.000 0.649 89 E N -1.655 118.527 120.200 -0.031 0.000 4.071 89 E HA -0.155 4.193 4.350 -0.004 0.000 0.393 89 E C 0.797 177.384 176.600 -0.023 0.000 0.521 89 E CA 1.031 57.417 56.400 -0.023 0.000 1.689 89 E CB -1.807 27.877 29.700 -0.027 0.000 1.935 89 E HN 1.135 nan 8.360 nan 0.000 0.432 90 G N 0.677 109.460 108.800 -0.029 0.000 2.229 90 G HA2 -0.166 3.791 3.960 -0.004 0.000 0.189 90 G HA3 -0.166 3.791 3.960 -0.004 0.000 0.189 90 G C 0.153 175.039 174.900 -0.023 0.000 1.000 90 G CA 0.041 45.130 45.100 -0.018 0.000 0.663 90 G HN 0.162 nan 8.290 nan 0.000 0.493 91 I N 2.293 122.839 120.570 -0.040 0.000 2.382 91 I HA 0.503 4.671 4.170 -0.004 0.000 0.286 91 I C 0.337 176.419 176.117 -0.058 0.000 1.002 91 I CA -0.746 60.531 61.300 -0.037 0.000 1.135 91 I CB 1.912 39.894 38.000 -0.030 0.000 1.288 91 I HN 0.102 nan 8.210 nan 0.000 0.448 92 S N 8.280 123.951 115.700 -0.048 0.000 2.523 92 S HA 0.458 4.926 4.470 -0.004 0.000 0.275 92 S C -1.964 172.616 174.600 -0.032 0.000 1.281 92 S CA -1.129 57.035 58.200 -0.060 0.000 1.050 92 S CB 0.607 63.782 63.200 -0.042 0.000 0.937 92 S HN 0.419 nan 8.310 nan 0.000 0.492 93 P HA 0.393 nan 4.420 nan 0.000 0.276 93 P C -2.762 174.560 177.300 0.038 0.000 1.252 93 P CA -1.581 61.525 63.100 0.011 0.000 0.802 93 P CB -0.642 31.073 31.700 0.026 0.000 1.035 94 P HA -0.004 nan 4.420 nan 0.000 0.270 94 P C -0.175 177.194 177.300 0.114 0.000 1.227 94 P CA -0.178 62.958 63.100 0.060 0.000 0.788 94 P CB 0.200 31.928 31.700 0.046 0.000 0.926 95 c N 2.733 121.407 118.600 0.123 0.000 2.482 95 c HA 0.436 5.004 4.570 -0.004 0.000 0.378 95 c C 0.244 174.454 174.090 0.199 0.000 1.284 95 c CA 0.121 56.571 56.329 0.202 0.000 1.826 95 c CB -1.757 40.855 42.510 0.171 0.000 2.473 95 c HN 0.677 nan 8.230 nan 0.000 0.562 96 T N 2.261 116.961 114.554 0.244 0.000 2.779 96 T HA 0.425 4.773 4.350 -0.004 0.000 0.280 96 T C 0.747 175.593 174.700 0.244 0.000 0.987 96 T CA -0.074 62.113 62.100 0.145 0.000 0.966 96 T CB 1.383 70.260 68.868 0.015 0.000 0.933 96 T HN 0.776 nan 8.240 nan 0.000 0.442 97 T N -0.248 114.407 114.554 0.168 0.000 3.086 97 T HA 0.292 4.640 4.350 -0.004 0.000 0.250 97 T C 0.654 175.382 174.700 0.046 0.000 1.074 97 T CA -0.331 61.904 62.100 0.224 0.000 0.988 97 T CB 0.059 69.048 68.868 0.202 0.000 0.988 97 T HN 0.493 nan 8.240 nan 0.000 0.530 98 S N -0.277 115.311 115.700 -0.185 0.000 2.634 98 S HA 0.647 5.114 4.470 -0.004 0.000 0.296 98 S C 0.912 175.090 174.600 -0.703 0.000 1.104 98 S CA -0.172 57.829 58.200 -0.332 0.000 0.920 98 S CB 1.450 64.540 63.200 -0.184 0.000 1.111 98 S HN 0.740 nan 8.310 nan 0.000 0.493 99 G N 1.522 110.004 108.800 -0.530 0.000 2.136 99 G HA2 -0.161 3.797 3.960 -0.004 0.000 0.242 99 G HA3 -0.161 3.797 3.960 -0.004 0.000 0.242 99 G C -0.240 174.282 174.900 -0.630 0.000 0.989 99 G CA 0.021 44.811 45.100 -0.517 0.000 0.682 99 G HN 0.687 nan 8.290 nan 0.000 0.522 100 H N -0.400 118.455 119.070 -0.358 0.000 2.651 100 H HA 0.729 5.284 4.556 -0.003 0.000 0.353 100 H C -0.186 174.975 175.328 -0.277 0.000 1.178 100 H CA 0.056 55.831 56.048 -0.456 0.000 1.224 100 H CB 1.617 30.753 29.762 -1.043 0.000 1.702 100 H HN 0.115 nan 8.280 nan 0.000 0.550 101 T N 1.461 116.021 114.554 0.010 0.000 2.807 101 T HA 0.243 4.590 4.350 -0.004 0.000 0.279 101 T C 0.065 174.896 174.700 0.218 0.000 0.993 101 T CA -0.688 61.463 62.100 0.085 0.000 0.970 101 T CB 1.414 70.324 68.868 0.070 0.000 0.950 101 T HN 0.186 nan 8.240 nan 0.000 0.441 102 V N 3.686 123.726 119.914 0.210 0.000 2.439 102 V HA 0.468 4.586 4.120 -0.004 0.000 0.271 102 V C 1.111 177.208 176.094 0.005 0.000 1.040 102 V CA -0.116 62.282 62.300 0.164 0.000 1.002 102 V CB 0.512 32.387 31.823 0.086 0.000 1.000 102 V HN 1.035 nan 8.190 nan 0.000 0.477 106 T N -0.513 113.585 114.554 -0.761 0.000 2.921 106 T HA 0.719 5.066 4.350 -0.004 0.000 0.297 106 T C -0.316 174.350 174.700 -0.058 0.000 1.013 106 T CA -0.112 61.837 62.100 -0.253 0.000 0.990 106 T CB 0.802 69.607 68.868 -0.105 0.000 1.023 106 T HN 1.778 nan 8.240 nan 0.000 0.447 107 I N -0.022 120.521 120.570 -0.045 0.000 2.797 107 I HA 0.725 4.893 4.170 -0.004 0.000 0.307 107 I C 0.853 176.976 176.117 0.010 0.000 1.033 107 I CA -1.109 60.198 61.300 0.012 0.000 1.071 107 I CB 2.437 40.434 38.000 -0.007 0.000 1.255 107 I HN 0.750 nan 8.210 nan 0.000 0.445 108 T N -0.127 114.441 114.554 0.023 0.000 3.001 108 T HA 0.648 4.996 4.350 -0.004 0.000 0.251 108 T C 0.679 175.390 174.700 0.018 0.000 1.040 108 T CA 0.218 62.329 62.100 0.018 0.000 0.985 108 T CB 0.203 69.085 68.868 0.024 0.000 1.011 108 T HN 1.218 nan 8.240 nan 0.000 0.509 109 G N 0.750 109.563 108.800 0.021 0.000 2.399 109 G HA2 0.459 4.417 3.960 -0.004 0.000 0.256 109 G HA3 0.459 4.417 3.960 -0.004 0.000 0.256 109 G C -1.813 173.113 174.900 0.044 0.000 1.236 109 G CA -0.375 44.756 45.100 0.052 0.000 0.914 109 G HN 0.872 nan 8.290 nan 0.000 0.482 110 H N -1.761 117.247 119.070 -0.104 0.000 3.042 110 H HA 0.695 5.237 4.556 -0.023 0.000 0.346 110 H C -1.422 173.841 175.328 -0.109 0.000 1.294 110 H CA -0.381 55.539 56.048 -0.212 0.000 1.141 110 H CB 1.358 30.932 29.762 -0.314 0.000 1.872 110 H HN 1.432 nan 8.280 nan 0.000 0.541 111 V N -0.648 119.159 119.914 -0.179 0.000 2.604 111 V HA 0.572 4.690 4.120 -0.004 0.000 0.305 111 V C -0.296 175.707 176.094 -0.152 0.000 1.043 111 V CA -0.891 61.287 62.300 -0.203 0.000 0.888 111 V CB 1.894 33.643 31.823 -0.124 0.000 0.995 111 V HN 0.814 nan 8.190 nan 0.000 0.429 112 E N 4.418 124.542 120.200 -0.128 0.000 2.156 112 E HA 0.581 4.929 4.350 -0.004 0.000 0.279 112 E C -0.897 175.616 176.600 -0.145 0.000 0.965 112 E CA -0.597 55.760 56.400 -0.071 0.000 0.789 112 E CB 2.199 31.901 29.700 0.003 0.000 1.098 112 E HN 0.654 nan 8.360 nan 0.000 0.397 113 L N 3.819 124.925 121.223 -0.196 0.000 2.421 113 L HA 0.401 4.738 4.340 -0.004 0.000 0.263 113 L C -1.984 174.829 176.870 -0.094 0.000 1.122 113 L CA -2.099 52.620 54.840 -0.201 0.000 0.804 113 L CB 0.108 41.991 42.059 -0.294 0.000 1.150 113 L HN 0.264 nan 8.230 nan 0.000 0.457 114 P HA 0.066 nan 4.420 nan 0.000 0.272 114 P C -1.124 176.170 177.300 -0.010 0.000 1.223 114 P CA -0.309 62.781 63.100 -0.018 0.000 0.784 114 P CB 0.344 32.048 31.700 0.006 0.000 0.923 115 Q N 1.516 121.315 119.800 -0.002 0.000 3.026 115 Q HA 0.163 4.500 4.340 -0.004 0.000 0.258 115 Q C -0.431 175.585 176.000 0.027 0.000 1.388 115 Q CA 0.377 56.184 55.803 0.006 0.000 1.000 115 Q CB -0.199 28.540 28.738 0.003 0.000 1.634 115 Q HN 0.336 nan 8.270 nan 0.000 0.571 116 D N 0.489 120.914 120.400 0.042 0.000 2.891 116 D HA 0.043 4.681 4.640 -0.004 0.000 0.224 116 D C -0.018 176.346 176.300 0.108 0.000 1.321 116 D CA -0.178 53.861 54.000 0.065 0.000 0.929 116 D CB 1.314 42.146 40.800 0.053 0.000 1.551 116 D HN 0.225 nan 8.370 nan 0.000 0.574 117 E N 1.721 122.013 120.200 0.153 0.000 2.153 117 E HA -0.140 4.207 4.350 -0.004 0.000 0.194 117 E C 1.792 178.522 176.600 0.217 0.000 0.988 117 E CA 1.146 57.719 56.400 0.289 0.000 0.811 117 E CB 0.238 30.150 29.700 0.355 0.000 0.746 117 E HN 0.527 nan 8.360 nan 0.000 0.466 118 A N 0.997 123.868 122.820 0.086 0.000 1.929 118 A HA -0.193 4.125 4.320 -0.004 0.000 0.216 118 A C 2.001 179.622 177.584 0.061 0.000 1.176 118 A CA 1.078 53.123 52.037 0.012 0.000 0.628 118 A CB -0.209 18.789 19.000 -0.004 0.000 0.816 118 A HN 0.148 nan 8.150 nan 0.000 0.444 119 Q N -0.724 119.134 119.800 0.098 0.000 2.187 119 Q HA 0.037 4.375 4.340 -0.004 0.000 0.199 119 Q C 1.917 178.032 176.000 0.191 0.000 0.957 119 Q CA 0.965 56.843 55.803 0.125 0.000 0.857 119 Q CB -0.150 28.647 28.738 0.097 0.000 0.929 119 Q HN 0.733 nan 8.270 nan 0.000 0.453 120 I N 0.401 121.090 120.570 0.198 0.000 2.286 120 I HA -0.220 3.948 4.170 -0.004 0.000 0.245 120 I C 2.368 178.718 176.117 0.389 0.000 1.104 120 I CA 0.832 62.274 61.300 0.238 0.000 1.397 120 I CB -0.313 37.782 38.000 0.157 0.000 1.072 120 I HN 0.122 nan 8.210 nan 0.000 0.417 121 A N 0.818 123.864 122.820 0.376 0.000 1.933 121 A HA -0.145 4.172 4.320 -0.004 0.000 0.218 121 A C 2.533 180.251 177.584 0.222 0.000 1.175 121 A CA 1.795 53.948 52.037 0.194 0.000 0.628 121 A CB -0.731 17.979 19.000 -0.483 0.000 0.814 121 A HN 0.425 nan 8.150 nan 0.000 0.444 122 A N -1.731 121.202 122.820 0.189 0.000 1.898 122 A HA -0.154 4.164 4.320 -0.004 0.000 0.216 122 A C 2.007 179.755 177.584 0.273 0.000 1.181 122 A CA 1.442 53.598 52.037 0.198 0.000 0.620 122 A CB -0.843 18.245 19.000 0.146 0.000 0.819 122 A HN 0.818 nan 8.150 nan 0.000 0.442 123 W N 0.191 121.581 121.300 0.149 0.000 2.381 123 W HA -0.087 4.583 4.660 0.016 0.000 0.301 123 W C 1.906 178.546 176.519 0.203 0.000 1.205 123 W CA 1.598 59.028 57.345 0.142 0.000 1.285 123 W CB -0.132 29.392 29.460 0.106 0.000 1.133 123 W HN 0.309 nan 8.180 nan 0.000 0.521 124 L N 0.827 122.436 121.223 0.645 0.000 2.083 124 L HA -0.107 4.231 4.340 -0.004 0.000 0.209 124 L C 2.431 179.675 176.870 0.622 0.000 1.083 124 L CA 2.053 57.277 54.840 0.641 0.000 0.752 124 L CB -0.817 41.666 42.059 0.706 0.000 0.899 124 L HN 0.028 nan 8.230 nan 0.000 0.433 125 A N -1.060 122.067 122.820 0.511 0.000 2.019 125 A HA -0.122 4.195 4.320 -0.004 0.000 0.219 125 A C 2.066 179.843 177.584 0.322 0.000 1.164 125 A CA 1.990 54.263 52.037 0.393 0.000 0.644 125 A CB -0.573 18.612 19.000 0.309 0.000 0.805 125 A HN 0.366 nan 8.150 nan 0.000 0.449 126 V N -0.580 119.438 119.914 0.174 0.000 2.788 126 V HA -0.056 4.061 4.120 -0.004 0.000 0.241 126 V C 1.568 177.603 176.094 -0.099 0.000 1.083 126 V CA 1.737 64.057 62.300 0.032 0.000 1.103 126 V CB -0.621 31.142 31.823 -0.098 0.000 0.800 126 V HN 0.605 nan 8.190 nan 0.000 0.476 127 N N -0.207 118.247 118.700 -0.409 0.000 2.282 127 N HA 0.445 5.183 4.740 -0.004 0.000 0.185 127 N C 0.618 175.799 175.510 -0.548 0.000 1.099 127 N CA 0.733 53.362 53.050 -0.702 0.000 0.878 127 N CB 1.133 38.598 38.487 -1.703 0.000 0.993 127 N HN 0.532 nan 8.380 nan 0.000 0.481 128 G N 0.479 109.039 108.800 -0.400 0.000 2.498 128 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.651 128 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.651 128 G C -2.904 171.871 174.900 -0.208 0.000 1.284 128 G CA -1.308 43.267 45.100 -0.876 0.000 0.950 128 G HN -0.137 nan 8.290 nan 0.000 0.511 129 P HA 0.347 nan 4.420 nan 0.000 0.264 129 P C -0.095 177.320 177.300 0.192 0.000 1.179 129 P CA -0.074 63.086 63.100 0.101 0.000 0.763 129 P CB 0.801 32.544 31.700 0.071 0.000 0.806 130 V N 2.480 122.505 119.914 0.184 0.000 2.604 130 V HA 0.587 4.705 4.120 -0.004 0.000 0.305 130 V C 0.191 176.312 176.094 0.045 0.000 1.043 130 V CA -1.006 61.353 62.300 0.099 0.000 0.888 130 V CB 1.745 33.596 31.823 0.047 0.000 0.995 130 V HN 0.601 nan 8.190 nan 0.000 0.429 131 A N 4.449 127.304 122.820 0.058 0.000 2.409 131 A HA 0.742 5.060 4.320 -0.004 0.000 0.262 131 A C -0.208 177.356 177.584 -0.033 0.000 1.113 131 A CA -0.205 51.854 52.037 0.037 0.000 0.790 131 A CB 0.526 19.602 19.000 0.126 0.000 1.046 131 A HN 1.544 nan 8.150 nan 0.000 0.496 132 V N -0.616 119.246 119.914 -0.086 0.000 2.925 132 V HA 0.907 5.025 4.120 -0.004 0.000 0.311 132 V C -0.019 175.987 176.094 -0.146 0.000 1.104 132 V CA -0.498 61.728 62.300 -0.122 0.000 0.954 132 V CB 1.223 32.944 31.823 -0.170 0.000 1.022 132 V HN 1.610 nan 8.190 nan 0.000 0.427 133 A N 3.100 125.841 122.820 -0.132 0.000 2.306 133 A HA 0.994 5.312 4.320 -0.004 0.000 0.314 133 A C -0.068 177.429 177.584 -0.144 0.000 1.164 133 A CA -0.012 51.940 52.037 -0.142 0.000 0.822 133 A CB 1.311 20.249 19.000 -0.104 0.000 1.130 133 A HN 2.369 nan 8.150 nan 0.000 0.496 134 V N -1.112 118.691 119.914 -0.185 0.000 3.182 134 V HA 0.679 4.796 4.120 -0.004 0.000 0.308 134 V C -1.182 174.777 176.094 -0.225 0.000 1.240 134 V CA -0.963 61.224 62.300 -0.188 0.000 1.063 134 V CB 1.931 33.610 31.823 -0.240 0.000 1.076 134 V HN 0.732 nan 8.190 nan 0.000 0.446 135 D N 1.174 121.444 120.400 -0.216 0.000 2.329 135 D HA 0.747 5.385 4.640 -0.004 0.000 0.232 135 D C 0.043 176.071 176.300 -0.454 0.000 1.088 135 D CA 0.422 54.295 54.000 -0.212 0.000 0.835 135 D CB 1.340 42.088 40.800 -0.087 0.000 1.078 135 D HN 1.128 nan 8.370 nan 0.000 0.495 140 S N 0.275 116.126 115.700 0.251 0.000 2.593 140 S HA 0.063 4.531 4.470 -0.004 0.000 0.217 140 S C 0.889 175.815 174.600 0.543 0.000 0.966 140 S CA -0.064 58.342 58.200 0.342 0.000 0.914 140 S CB -0.517 62.867 63.200 0.307 0.000 0.776 140 S HN 0.553 nan 8.310 nan 0.000 0.523 141 W N 1.240 122.708 121.300 0.280 0.000 2.595 141 W HA 0.355 5.016 4.660 0.002 0.000 0.257 141 W C 1.774 178.708 176.519 0.691 0.000 1.267 141 W CA -0.445 57.187 57.345 0.478 0.000 1.300 141 W CB -0.797 28.907 29.460 0.406 0.000 1.120 141 W HN 0.311 nan 8.180 nan 0.000 0.618 142 M N -0.233 119.756 119.600 0.649 0.000 2.279 142 M HA -0.115 4.362 4.480 -0.004 0.000 0.264 142 M C 1.820 178.387 176.300 0.444 0.000 1.062 142 M CA 1.823 57.412 55.300 0.481 0.000 1.099 142 M CB -1.248 31.470 32.600 0.197 0.000 1.394 142 M HN -0.021 nan 8.290 nan 0.000 0.426 143 T N -3.710 111.067 114.554 0.371 0.000 3.086 143 T HA 0.082 4.430 4.350 -0.004 0.000 0.250 143 T C 0.297 175.108 174.700 0.186 0.000 1.074 143 T CA -0.406 61.832 62.100 0.231 0.000 0.988 143 T CB -0.727 68.238 68.868 0.162 0.000 0.988 143 T HN 0.268 nan 8.240 nan 0.000 0.530 144 Y N 3.292 123.669 120.300 0.129 0.000 2.465 144 Y HA 0.299 4.848 4.550 -0.001 0.000 0.331 144 Y C 1.438 177.129 175.900 -0.348 0.000 1.102 144 Y CA 0.355 58.382 58.100 -0.121 0.000 1.358 144 Y CB 0.959 39.308 38.460 -0.186 0.000 1.213 144 Y HN 0.246 nan 8.280 nan 0.000 0.525 145 T N 1.291 115.309 114.554 -0.893 0.000 2.964 145 T HA 0.600 4.948 4.350 -0.004 0.000 0.249 145 T C 0.570 174.697 174.700 -0.956 0.000 1.000 145 T CA 0.227 61.877 62.100 -0.750 0.000 0.992 145 T CB 0.347 68.982 68.868 -0.388 0.000 1.087 145 T HN 0.976 nan 8.240 nan 0.000 0.489 146 G N -0.983 107.023 108.800 -1.324 0.000 2.321 146 G HA2 0.552 4.510 3.960 -0.004 0.000 0.298 146 G HA3 0.552 4.510 3.960 -0.004 0.000 0.298 146 G C -0.148 174.443 174.900 -0.514 0.000 1.385 146 G CA -0.022 44.558 45.100 -0.867 0.000 0.856 146 G HN 1.362 nan 8.290 nan 0.000 0.584 147 G N -2.259 106.409 108.800 -0.220 0.000 2.757 147 G HA2 0.268 4.226 3.960 -0.004 0.000 0.638 147 G HA3 0.268 4.226 3.960 -0.004 0.000 0.638 147 G C -0.369 174.531 174.900 0.000 0.000 1.344 147 G CA -0.020 45.015 45.100 -0.108 0.000 0.855 147 G HN 1.750 nan 8.290 nan 0.000 0.537 148 V N 2.122 122.010 119.914 -0.044 0.000 2.408 148 V HA 0.488 4.606 4.120 -0.004 0.000 0.267 148 V C 1.263 177.390 176.094 0.054 0.000 1.047 148 V CA 0.349 62.633 62.300 -0.026 0.000 0.937 148 V CB 1.048 32.844 31.823 -0.045 0.000 0.999 148 V HN 0.848 nan 8.190 nan 0.000 0.472 152 S N 0.562 116.323 115.700 0.102 0.000 2.789 152 S HA 0.666 5.134 4.470 -0.004 0.000 0.286 152 S C -0.877 173.803 174.600 0.133 0.000 1.153 152 S CA -0.519 57.743 58.200 0.105 0.000 1.084 152 S CB 0.780 64.033 63.200 0.087 0.000 1.036 152 S HN 0.700 nan 8.310 nan 0.000 0.484 153 c N 5.529 124.219 118.600 0.150 0.000 2.441 153 c HA 0.688 5.255 4.570 -0.004 0.000 0.318 153 c C -0.115 174.072 174.090 0.162 0.000 1.222 153 c CA -0.410 56.038 56.329 0.198 0.000 1.474 153 c CB 0.484 43.152 42.510 0.264 0.000 2.125 153 c HN 0.684 nan 8.230 nan 0.000 0.479 154 V N 6.698 126.707 119.914 0.158 0.000 2.434 154 V HA 0.189 4.307 4.120 -0.004 0.000 0.281 154 V C 0.509 176.655 176.094 0.088 0.000 1.005 154 V CA 0.891 63.256 62.300 0.108 0.000 1.089 154 V CB 0.525 32.406 31.823 0.098 0.000 0.978 154 V HN 0.960 nan 8.190 nan 0.000 0.474 155 S N 5.318 121.059 115.700 0.069 0.000 2.594 155 S HA 0.313 4.781 4.470 -0.004 0.000 0.322 155 S C -0.242 174.376 174.600 0.030 0.000 1.085 155 S CA -0.580 57.650 58.200 0.050 0.000 1.116 155 S CB 1.180 64.418 63.200 0.064 0.000 0.979 155 S HN 0.826 nan 8.310 nan 0.000 0.465 156 Q N 3.693 123.483 119.800 -0.017 0.000 2.330 156 Q HA 0.179 4.516 4.340 -0.004 0.000 0.279 156 Q C -0.865 175.108 176.000 -0.045 0.000 1.024 156 Q CA -0.058 55.729 55.803 -0.028 0.000 0.900 156 Q CB 0.376 29.098 28.738 -0.027 0.000 1.221 156 Q HN 0.615 nan 8.270 nan 0.000 0.396 157 L N 4.953 126.147 121.223 -0.048 0.000 2.418 157 L HA 0.074 4.412 4.340 -0.004 0.000 0.274 157 L C -0.088 176.747 176.870 -0.058 0.000 1.135 157 L CA 0.254 55.056 54.840 -0.062 0.000 0.870 157 L CB 0.217 42.240 42.059 -0.060 0.000 1.154 157 L HN 0.848 nan 8.230 nan 0.000 0.462 158 D N -0.859 119.506 120.400 -0.059 0.000 2.567 158 D HA 0.118 4.756 4.640 -0.004 0.000 0.268 158 D C -0.164 176.159 176.300 0.037 0.000 1.448 158 D CA -0.338 53.645 54.000 -0.029 0.000 0.811 158 D CB 0.186 40.961 40.800 -0.042 0.000 1.192 158 D HN 0.400 nan 8.370 nan 0.000 0.488 159 H N -0.246 118.737 119.070 -0.144 0.000 2.996 159 H HA 0.688 5.242 4.556 -0.003 0.000 0.368 159 H C -0.989 174.248 175.328 -0.153 0.000 1.185 159 H CA -0.686 55.272 56.048 -0.150 0.000 1.160 159 H CB 2.149 31.736 29.762 -0.290 0.000 1.820 159 H HN 0.074 nan 8.280 nan 0.000 0.547 160 G N 2.576 111.085 108.800 -0.486 0.000 2.416 160 G HA2 0.581 4.539 3.960 -0.004 0.000 0.324 160 G HA3 0.581 4.539 3.960 -0.004 0.000 0.324 160 G C -0.810 173.708 174.900 -0.636 0.000 1.194 160 G CA -0.057 44.794 45.100 -0.416 0.000 0.922 160 G HN 0.726 nan 8.290 nan 0.000 0.467 161 V N 0.188 119.847 119.914 -0.424 0.000 3.105 161 V HA 0.865 4.983 4.120 -0.004 0.000 0.311 161 V C -1.161 174.851 176.094 -0.136 0.000 1.282 161 V CA -1.363 60.754 62.300 -0.304 0.000 1.065 161 V CB 1.728 33.423 31.823 -0.213 0.000 1.136 161 V HN 0.719 nan 8.190 nan 0.000 0.469 162 L N 0.847 122.031 121.223 -0.066 0.000 2.372 162 L HA 0.610 4.948 4.340 -0.004 0.000 0.274 162 L C -0.870 176.046 176.870 0.078 0.000 0.988 162 L CA -0.342 54.504 54.840 0.010 0.000 0.833 162 L CB 1.354 43.432 42.059 0.032 0.000 1.236 162 L HN 0.720 nan 8.230 nan 0.000 0.410 163 L N 5.912 127.180 121.223 0.075 0.000 2.361 163 L HA 0.238 4.576 4.340 -0.004 0.000 0.278 163 L C 0.975 178.019 176.870 0.289 0.000 1.113 163 L CA -0.265 54.662 54.840 0.145 0.000 0.849 163 L CB 1.223 43.284 42.059 0.004 0.000 1.155 163 L HN 0.702 nan 8.230 nan 0.000 0.452 164 V N -0.185 119.958 119.914 0.382 0.000 3.528 164 V HA 0.663 4.781 4.120 -0.004 0.000 0.294 164 V C 0.554 176.949 176.094 0.502 0.000 1.404 164 V CA 0.471 63.044 62.300 0.455 0.000 1.065 164 V CB 0.120 32.197 31.823 0.423 0.000 0.904 164 V HN 0.849 nan 8.190 nan 0.000 0.435 165 G N -0.005 109.093 108.800 0.496 0.000 2.317 165 G HA2 0.524 4.482 3.960 -0.004 0.000 0.293 165 G HA3 0.524 4.482 3.960 -0.004 0.000 0.293 165 G C -1.658 173.527 174.900 0.475 0.000 1.287 165 G CA -0.083 45.236 45.100 0.366 0.000 0.850 165 G HN 1.241 nan 8.290 nan 0.000 0.515 166 Y N -3.610 116.736 120.300 0.077 0.000 2.604 166 Y HA 0.678 5.226 4.550 -0.003 0.000 0.331 166 Y C 1.183 176.860 175.900 -0.371 0.000 1.158 166 Y CA -0.169 57.822 58.100 -0.182 0.000 1.056 166 Y CB 0.923 39.136 38.460 -0.412 0.000 1.330 166 Y HN 1.911 nan 8.280 nan 0.000 0.457 167 A N 0.983 123.835 122.820 0.054 0.000 2.000 167 A HA -0.230 4.087 4.320 -0.004 0.000 0.235 167 A C 0.590 178.201 177.584 0.046 0.000 1.669 167 A CA 2.639 54.700 52.037 0.039 0.000 0.728 167 A CB -1.279 17.744 19.000 0.037 0.000 0.836 167 A HN 0.955 nan 8.150 nan 0.000 0.534 168 V N 1.855 121.817 119.914 0.081 0.000 2.357 168 V HA 0.300 4.418 4.120 -0.004 0.000 0.281 168 V C -2.446 173.725 176.094 0.129 0.000 1.015 168 V CA -1.634 60.719 62.300 0.088 0.000 0.827 168 V CB 1.524 33.404 31.823 0.095 0.000 1.018 168 V HN 0.297 nan 8.190 nan 0.000 0.432 169 P HA 0.090 nan 4.420 nan 0.000 0.265 169 P C -1.257 176.036 177.300 -0.011 0.000 1.187 169 P CA 0.477 63.530 63.100 -0.078 0.000 0.766 169 P CB 0.351 31.969 31.700 -0.138 0.000 0.820 170 Y N -0.896 119.363 120.300 -0.069 0.000 2.677 170 Y HA 0.736 5.284 4.550 -0.005 0.000 0.334 170 Y C -1.293 174.595 175.900 -0.019 0.000 1.154 170 Y CA -1.583 56.502 58.100 -0.026 0.000 1.070 170 Y CB 0.784 39.275 38.460 0.051 0.000 1.294 170 Y HN 0.280 nan 8.280 nan 0.000 0.475 171 W N 1.514 123.027 121.300 0.355 0.000 2.570 171 W HA 0.752 5.415 4.660 0.004 0.000 0.337 171 W C -1.062 175.675 176.519 0.364 0.000 1.067 171 W CA -0.794 56.731 57.345 0.300 0.000 1.229 171 W CB 1.843 31.435 29.460 0.221 0.000 1.355 171 W HN 0.331 nan 8.180 nan 0.000 0.555 172 I N 4.270 125.207 120.570 0.611 0.000 2.339 172 I HA 0.377 4.545 4.170 -0.004 0.000 0.290 172 I C -0.384 175.988 176.117 0.425 0.000 0.994 172 I CA -0.641 60.928 61.300 0.448 0.000 1.191 172 I CB 0.618 38.822 38.000 0.340 0.000 1.343 172 I HN 0.154 nan 8.210 nan 0.000 0.458 173 I N 6.243 127.034 120.570 0.369 0.000 2.465 173 I HA 0.337 4.505 4.170 -0.004 0.000 0.291 173 I C -0.147 176.096 176.117 0.210 0.000 1.014 173 I CA -0.810 60.650 61.300 0.266 0.000 1.093 173 I CB 2.071 40.164 38.000 0.155 0.000 1.267 173 I HN 0.505 nan 8.210 nan 0.000 0.431 174 K N 5.018 125.438 120.400 0.034 0.000 2.227 174 K HA 0.300 4.617 4.320 -0.004 0.000 0.280 174 K C -0.694 175.726 176.600 -0.300 0.000 1.041 174 K CA -0.383 55.642 56.287 -0.436 0.000 0.905 174 K CB 0.884 33.227 32.500 -0.263 0.000 1.068 174 K HN 0.507 nan 8.250 nan 0.000 0.470 175 N N 0.558 119.035 118.700 -0.372 0.000 2.563 175 N HA 0.234 4.972 4.740 -0.004 0.000 0.288 175 N C -0.711 174.559 175.510 -0.399 0.000 1.246 175 N CA -0.535 52.268 53.050 -0.412 0.000 0.946 175 N CB 1.542 39.661 38.487 -0.614 0.000 1.213 175 N HN 0.523 nan 8.380 nan 0.000 0.578 176 S N -0.511 114.886 115.700 -0.505 0.000 2.751 176 S HA 0.291 4.759 4.470 -0.004 0.000 0.247 176 S C -0.791 173.715 174.600 -0.155 0.000 1.103 176 S CA -0.657 57.302 58.200 -0.402 0.000 1.090 176 S CB -0.483 62.344 63.200 -0.621 0.000 0.928 176 S HN 0.506 nan 8.310 nan 0.000 0.502 177 W N 3.514 124.636 121.300 -0.298 0.000 2.159 177 W HA 0.413 5.070 4.660 -0.006 0.000 0.375 177 W C 0.782 177.256 176.519 -0.076 0.000 0.794 177 W CA -0.405 56.787 57.345 -0.256 0.000 2.716 177 W CB -1.343 27.859 29.460 -0.430 0.000 1.583 177 W HN 0.678 nan 8.180 nan 0.000 0.702 178 T N -3.478 111.141 114.554 0.108 0.000 0.541 178 T HA -0.280 4.068 4.350 -0.004 0.000 0.774 178 T C 0.953 175.754 174.700 0.168 0.000 0.992 178 T CA 1.124 63.289 62.100 0.109 0.000 4.077 178 T CB -0.794 68.141 68.868 0.113 0.000 2.303 178 T HN 0.317 nan 8.240 nan 0.000 0.398 179 T N -1.463 113.175 114.554 0.139 0.000 3.113 179 T HA 0.094 4.442 4.350 -0.004 0.000 0.256 179 T C 1.661 176.458 174.700 0.162 0.000 1.131 179 T CA 0.982 63.174 62.100 0.153 0.000 1.074 179 T CB 0.006 68.945 68.868 0.118 0.000 0.944 179 T HN 0.677 nan 8.240 nan 0.000 0.516 180 Q N -0.321 119.584 119.800 0.174 0.000 2.311 180 Q HA 0.119 4.457 4.340 -0.004 0.000 0.203 180 Q C 0.277 176.402 176.000 0.208 0.000 0.954 180 Q CA 0.265 56.160 55.803 0.154 0.000 0.885 180 Q CB -0.052 28.767 28.738 0.134 0.000 0.963 180 Q HN 0.800 nan 8.270 nan 0.000 0.471 181 W N 1.148 122.514 121.300 0.111 0.000 2.376 181 W HA 0.410 5.068 4.660 -0.002 0.000 0.322 181 W C 1.007 177.614 176.519 0.146 0.000 1.160 181 W CA 1.051 58.491 57.345 0.158 0.000 1.218 181 W CB 0.558 30.183 29.460 0.276 0.000 1.205 181 W HN 0.395 nan 8.180 nan 0.000 0.559 182 G N 3.734 112.022 108.800 -0.854 0.000 2.596 182 G HA2 -0.342 3.615 3.960 -0.004 0.000 0.295 182 G HA3 -0.342 3.615 3.960 -0.004 0.000 0.295 182 G C -0.311 174.407 174.900 -0.304 0.000 1.240 182 G CA 0.419 45.032 45.100 -0.812 0.000 0.985 182 G HN 0.693 nan 8.290 nan 0.000 0.555 183 E N 2.103 122.245 120.200 -0.096 0.000 2.069 183 E HA 0.423 4.771 4.350 -0.004 0.000 0.254 183 E C 0.050 176.723 176.600 0.121 0.000 1.088 183 E CA 0.237 56.631 56.400 -0.010 0.000 1.017 183 E CB -0.078 29.628 29.700 0.011 0.000 1.226 183 E HN 0.544 nan 8.360 nan 0.000 0.458 184 E N 0.663 120.925 120.200 0.103 0.000 2.476 184 E HA -0.295 4.052 4.350 -0.004 0.000 0.251 184 E C 0.754 177.511 176.600 0.262 0.000 1.130 184 E CA 0.295 56.794 56.400 0.165 0.000 0.736 184 E CB -1.373 28.412 29.700 0.142 0.000 1.298 184 E HN 0.952 nan 8.360 nan 0.000 0.400 185 G N -1.601 107.359 108.800 0.268 0.000 2.195 185 G HA2 -0.327 3.630 3.960 -0.004 0.000 0.224 185 G HA3 -0.327 3.630 3.960 -0.004 0.000 0.224 185 G C -0.105 174.871 174.900 0.127 0.000 0.990 185 G CA 0.266 45.506 45.100 0.233 0.000 0.639 185 G HN 0.295 nan 8.290 nan 0.000 0.514 186 Y N -0.337 120.089 120.300 0.209 0.000 2.534 186 Y HA 0.809 5.357 4.550 -0.004 0.000 0.329 186 Y C 0.468 176.430 175.900 0.104 0.000 1.154 186 Y CA -0.794 57.403 58.100 0.162 0.000 1.192 186 Y CB 1.811 40.328 38.460 0.095 0.000 1.275 186 Y HN 0.255 nan 8.280 nan 0.000 0.491 187 I N 1.198 121.855 120.570 0.145 0.000 2.686 187 I HA 0.536 4.703 4.170 -0.004 0.000 0.295 187 I C -1.492 174.536 176.117 -0.148 0.000 1.114 187 I CA -0.914 60.227 61.300 -0.266 0.000 1.038 187 I CB 1.687 39.201 38.000 -0.810 0.000 1.238 187 I HN 0.643 nan 8.210 nan 0.000 0.420 188 R N 7.489 127.887 120.500 -0.169 0.000 2.387 188 R HA 0.646 4.984 4.340 -0.004 0.000 0.314 188 R C -0.878 175.388 176.300 -0.056 0.000 0.958 188 R CA -0.524 55.549 56.100 -0.046 0.000 0.846 188 R CB 1.802 31.963 30.300 -0.232 0.000 1.147 188 R HN 0.602 nan 8.270 nan 0.000 0.447 189 I N -0.832 119.810 120.570 0.121 0.000 2.646 189 I HA 0.729 4.897 4.170 -0.004 0.000 0.299 189 I C -0.037 176.254 176.117 0.290 0.000 1.036 189 I CA -1.268 60.124 61.300 0.152 0.000 1.074 189 I CB 2.129 40.231 38.000 0.170 0.000 1.258 189 I HN 0.589 nan 8.210 nan 0.000 0.430 190 A N 4.442 127.396 122.820 0.224 0.000 2.555 190 A HA 0.186 4.504 4.320 -0.004 0.000 0.233 190 A C -0.013 177.710 177.584 0.231 0.000 1.060 190 A CA 0.088 52.246 52.037 0.203 0.000 0.759 190 A CB 0.191 19.277 19.000 0.145 0.000 0.995 190 A HN 0.850 nan 8.150 nan 0.000 0.506 191 K N 0.999 121.444 120.400 0.074 0.000 2.221 191 K HA 0.541 4.859 4.320 -0.004 0.000 0.258 191 K C 0.720 177.303 176.600 -0.029 0.000 0.944 191 K CA 0.212 56.450 56.287 -0.083 0.000 0.823 191 K CB 0.945 33.070 32.500 -0.625 0.000 1.113 191 K HN 1.531 nan 8.250 nan 0.000 0.431 192 G N 1.723 110.558 108.800 0.059 0.000 2.231 192 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.206 192 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.206 192 G C -0.212 174.734 174.900 0.076 0.000 0.996 192 G CA 0.204 45.329 45.100 0.042 0.000 0.645 192 G HN 0.840 nan 8.290 nan 0.000 0.498 199 Q N 0.367 120.274 119.800 0.180 0.000 2.300 199 Q HA 0.113 4.451 4.340 -0.004 0.000 0.280 199 Q C 0.758 176.868 176.000 0.184 0.000 1.033 199 Q CA 0.659 56.571 55.803 0.183 0.000 0.903 199 Q CB 0.261 29.128 28.738 0.216 0.000 1.195 199 Q HN 0.591 nan 8.270 nan 0.000 0.386 200 c N 1.248 119.949 118.600 0.168 0.000 4.358 200 c HA -0.217 4.351 4.570 -0.004 0.000 0.287 200 c C 1.069 175.194 174.090 0.058 0.000 1.414 200 c CA 0.322 56.735 56.329 0.139 0.000 1.949 200 c CB -2.897 39.765 42.510 0.253 0.000 1.274 200 c HN 1.020 nan 8.230 nan 0.000 0.793 201 L N -3.011 118.246 121.223 0.056 0.000 4.001 201 L HA -0.266 4.072 4.340 -0.004 0.000 0.413 201 L C 1.485 178.353 176.870 -0.003 0.000 1.185 201 L CA 0.631 55.484 54.840 0.023 0.000 0.963 201 L CB -1.784 40.273 42.059 -0.002 0.000 1.976 201 L HN 0.537 nan 8.230 nan 0.000 0.939 202 V N 1.101 121.020 119.914 0.008 0.000 2.688 202 V HA -0.261 3.857 4.120 -0.004 0.000 0.256 202 V C 2.379 178.407 176.094 -0.109 0.000 1.084 202 V CA 2.679 64.937 62.300 -0.070 0.000 1.103 202 V CB -0.249 31.507 31.823 -0.112 0.000 0.688 202 V HN 0.746 nan 8.190 nan 0.000 0.480 203 K N -1.507 118.872 120.400 -0.036 0.000 2.393 203 K HA 0.045 4.363 4.320 -0.004 0.000 0.193 203 K C 1.556 178.137 176.600 -0.030 0.000 1.026 203 K CA 0.399 56.669 56.287 -0.028 0.000 1.064 203 K CB -0.056 32.468 32.500 0.039 0.000 0.833 203 K HN 0.337 nan 8.250 nan 0.000 0.521 204 E N 1.819 122.000 120.200 -0.031 0.000 2.077 204 E HA -0.164 4.184 4.350 -0.004 0.000 0.193 204 E C 0.118 176.695 176.600 -0.038 0.000 0.989 204 E CA 1.299 57.682 56.400 -0.028 0.000 0.800 204 E CB 0.089 29.773 29.700 -0.026 0.000 0.746 204 E HN 0.516 nan 8.360 nan 0.000 0.452 205 E N -0.298 119.869 120.200 -0.054 0.000 3.132 205 E HA 0.422 4.770 4.350 -0.004 0.000 0.241 205 E C -1.591 174.971 176.600 -0.063 0.000 1.196 205 E CA -0.238 56.131 56.400 -0.051 0.000 0.869 205 E CB 0.823 30.493 29.700 -0.050 0.000 1.387 205 E HN 0.079 nan 8.360 nan 0.000 0.393 206 A N 1.931 124.707 122.820 -0.074 0.000 2.292 206 A HA 0.768 5.085 4.320 -0.004 0.000 0.319 206 A C -0.263 177.265 177.584 -0.094 0.000 1.206 206 A CA -0.288 51.689 52.037 -0.099 0.000 0.835 206 A CB 1.013 19.931 19.000 -0.136 0.000 1.164 206 A HN 0.475 nan 8.150 nan 0.000 0.505 207 S N 0.713 116.380 115.700 -0.056 0.000 2.656 207 S HA 0.866 5.334 4.470 -0.004 0.000 0.273 207 S C -0.616 173.962 174.600 -0.037 0.000 1.168 207 S CA -0.247 57.941 58.200 -0.020 0.000 0.817 207 S CB 1.499 64.837 63.200 0.231 0.000 1.146 207 S HN 1.734 nan 8.310 nan 0.000 0.475 208 S N -0.459 115.150 115.700 -0.152 0.000 2.537 208 S HA 0.724 5.192 4.470 -0.004 0.000 0.271 208 S C -0.564 173.746 174.600 -0.484 0.000 1.148 208 S CA -0.199 57.858 58.200 -0.238 0.000 0.868 208 S CB 1.185 64.267 63.200 -0.197 0.000 1.115 208 S HN 1.693 nan 8.310 nan 0.000 0.461 209 A N 2.387 124.793 122.820 -0.689 0.000 2.386 209 A HA 0.668 4.986 4.320 -0.004 0.000 0.248 209 A C -0.479 177.004 177.584 -0.168 0.000 1.082 209 A CA -0.302 51.356 52.037 -0.631 0.000 0.789 209 A CB 0.360 19.063 19.000 -0.494 0.000 1.025 209 A HN 0.915 nan 8.150 nan 0.000 0.490 210 V N 2.821 122.680 119.914 -0.091 0.000 2.409 210 V HA 0.293 4.411 4.120 -0.004 0.000 0.291 210 V C 0.571 176.688 176.094 0.040 0.000 1.020 210 V CA -0.282 62.026 62.300 0.014 0.000 0.848 210 V CB 1.192 33.026 31.823 0.020 0.000 0.990 210 V HN 0.777 nan 8.190 nan 0.000 0.430 211 V N 3.522 123.485 119.914 0.082 0.000 2.695 211 V HA 0.752 4.870 4.120 -0.004 0.000 0.230 211 V C 0.987 177.144 176.094 0.104 0.000 1.110 211 V CA 1.117 63.502 62.300 0.141 0.000 1.159 211 V CB 0.235 32.206 31.823 0.245 0.000 0.875 211 V HN 1.021 nan 8.190 nan 0.000 0.502 212 G N 0.000 108.840 108.800 0.067 0.000 5.446 212 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 212 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 212 G CA 0.000 45.117 45.100 0.028 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925