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 3i0y_1_D DATA FIRST_RESID 4 DATA SEQUENCE SNRQRATGLV QAYYEAFNRG DWDAXLAFLA EDVAHDLNQG PREIGRAAFA DATA SEQUENCE SFLQRXNDSY REQLRDIVVT ANDEGTRVGA EYVVHGVYHT TDEGLPDANG DATA SEQUENCE QTYVLPGGAF FDVRDGQITR VTNYYNLQEW IAQVSR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.598 174.600 -0.004 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 5 N N 1.034 119.733 118.700 -0.002 0.000 2.149 5 N HA -0.107 4.633 4.740 0.000 0.000 0.188 5 N C 1.913 177.419 175.510 -0.006 0.000 1.019 5 N CA 1.424 54.472 53.050 -0.003 0.000 0.857 5 N CB -0.063 38.424 38.487 0.001 0.000 0.997 5 N HN 0.586 nan 8.380 nan 0.000 0.426 6 R N 1.098 121.597 120.500 -0.002 0.000 2.073 6 R HA -0.179 4.161 4.340 0.000 0.000 0.234 6 R C 2.278 178.571 176.300 -0.011 0.000 1.134 6 R CA 1.514 57.613 56.100 -0.002 0.000 0.952 6 R CB -0.151 30.152 30.300 0.005 0.000 0.850 6 R HN 0.320 nan 8.270 nan 0.000 0.433 7 Q N 0.278 120.072 119.800 -0.010 0.000 2.096 7 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 7 Q C 1.996 177.979 176.000 -0.028 0.000 0.982 7 Q CA 1.751 57.545 55.803 -0.015 0.000 0.850 7 Q CB 0.016 28.748 28.738 -0.010 0.000 0.901 7 Q HN 0.326 nan 8.270 nan 0.000 0.422 8 R N -0.549 119.936 120.500 -0.026 0.000 2.148 8 R HA -0.033 4.307 4.340 0.000 0.000 0.223 8 R C 2.201 178.466 176.300 -0.059 0.000 1.088 8 R CA 0.899 56.978 56.100 -0.036 0.000 0.985 8 R CB -0.116 30.171 30.300 -0.022 0.000 0.880 8 R HN 0.327 nan 8.270 nan 0.000 0.451 9 A N 0.510 123.296 122.820 -0.056 0.000 1.898 9 A HA -0.122 4.198 4.320 0.000 0.000 0.214 9 A C 2.229 179.739 177.584 -0.123 0.000 1.183 9 A CA 1.700 53.687 52.037 -0.083 0.000 0.622 9 A CB -0.733 18.238 19.000 -0.048 0.000 0.824 9 A HN 0.434 nan 8.150 nan 0.000 0.444 10 T N -2.529 111.975 114.554 -0.084 0.000 2.777 10 T HA 0.013 4.363 4.350 0.000 0.000 0.266 10 T C 1.929 176.563 174.700 -0.109 0.000 1.040 10 T CA 1.626 63.674 62.100 -0.086 0.000 1.141 10 T CB -0.950 67.896 68.868 -0.037 0.000 0.868 10 T HN 0.386 nan 8.240 nan 0.000 0.444 11 G N 1.537 110.280 108.800 -0.095 0.000 2.422 11 G HA2 -0.094 3.866 3.960 0.000 0.000 0.218 11 G HA3 -0.094 3.866 3.960 0.000 0.000 0.218 11 G C 1.462 176.252 174.900 -0.183 0.000 1.146 11 G CA 0.967 46.005 45.100 -0.103 0.000 0.769 11 G HN 0.475 nan 8.290 nan 0.000 0.547 12 L N 0.799 121.886 121.223 -0.226 0.000 2.017 12 L HA -0.013 4.327 4.340 0.000 0.000 0.208 12 L C 2.878 179.439 176.870 -0.515 0.000 1.073 12 L CA 1.576 56.193 54.840 -0.371 0.000 0.745 12 L CB -0.604 41.286 42.059 -0.281 0.000 0.894 12 L HN 0.082 nan 8.230 nan 0.000 0.432 13 V N -0.390 119.243 119.914 -0.468 0.000 2.548 13 V HA -0.212 3.908 4.120 0.000 0.000 0.249 13 V C 2.637 178.549 176.094 -0.303 0.000 1.055 13 V CA 1.372 63.303 62.300 -0.616 0.000 1.065 13 V CB -0.618 30.701 31.823 -0.839 0.000 0.681 13 V HN 0.520 nan 8.190 nan 0.000 0.462 14 Q N 0.072 119.785 119.800 -0.145 0.000 2.084 14 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 14 Q C 2.462 178.437 176.000 -0.042 0.000 0.978 14 Q CA 1.958 57.761 55.803 0.001 0.000 0.844 14 Q CB -0.500 28.232 28.738 -0.010 0.000 0.898 14 Q HN 0.654 nan 8.270 nan 0.000 0.426 15 A N 0.072 122.772 122.820 -0.199 0.000 1.930 15 A HA -0.200 4.120 4.320 0.000 0.000 0.217 15 A C 1.954 179.402 177.584 -0.227 0.000 1.175 15 A CA 1.273 53.176 52.037 -0.224 0.000 0.627 15 A CB -0.846 17.931 19.000 -0.373 0.000 0.815 15 A HN 0.473 nan 8.150 nan 0.000 0.443 16 Y N -0.930 119.008 120.300 -0.604 0.000 2.128 16 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 16 Y C 2.109 177.953 175.900 -0.094 0.000 1.154 16 Y CA 2.160 60.050 58.100 -0.351 0.000 1.149 16 Y CB -0.395 37.725 38.460 -0.566 0.000 0.976 16 Y HN 0.345 nan 8.280 nan 0.000 0.505 17 Y N 0.673 121.001 120.300 0.046 0.000 2.263 17 Y HA -0.134 4.416 4.550 0.000 0.000 0.292 17 Y C 2.640 178.564 175.900 0.040 0.000 1.130 17 Y CA 1.388 59.504 58.100 0.026 0.000 1.179 17 Y CB -0.702 37.786 38.460 0.046 0.000 0.998 17 Y HN 0.235 nan 8.280 nan 0.000 0.532 18 E N 0.463 120.757 120.200 0.158 0.000 2.085 18 E HA -0.212 4.138 4.350 0.000 0.000 0.194 18 E C 2.291 178.914 176.600 0.039 0.000 0.994 18 E CA 1.194 57.643 56.400 0.082 0.000 0.801 18 E CB -0.077 29.654 29.700 0.052 0.000 0.743 18 E HN 0.396 nan 8.360 nan 0.000 0.453 19 A N 0.579 123.428 122.820 0.049 0.000 1.873 19 A HA -0.163 4.157 4.320 0.000 0.000 0.215 19 A C 2.114 179.616 177.584 -0.136 0.000 1.186 19 A CA 1.277 53.300 52.037 -0.024 0.000 0.616 19 A CB -0.990 18.056 19.000 0.077 0.000 0.823 19 A HN 0.409 nan 8.150 nan 0.000 0.442 20 F N 1.587 121.436 119.950 -0.168 0.000 2.091 20 F HA -0.246 4.281 4.527 0.000 0.000 0.299 20 F C 2.006 177.739 175.800 -0.111 0.000 1.103 20 F CA 2.243 60.188 58.000 -0.092 0.000 1.228 20 F CB -0.255 38.754 39.000 0.015 0.000 0.984 20 F HN 0.208 nan 8.300 nan 0.000 0.477 21 N N 0.273 118.989 118.700 0.026 0.000 2.309 21 N HA -0.120 4.620 4.740 0.000 0.000 0.182 21 N C 1.862 177.248 175.510 -0.207 0.000 1.018 21 N CA 0.900 53.922 53.050 -0.046 0.000 0.876 21 N CB -0.400 38.131 38.487 0.073 0.000 0.972 21 N HN 0.373 nan 8.380 nan 0.000 0.434 22 R N -0.132 120.217 120.500 -0.252 0.000 2.275 22 R HA 0.045 4.385 4.340 0.000 0.000 0.199 22 R C 0.537 176.545 176.300 -0.487 0.000 0.989 22 R CA 0.472 56.398 56.100 -0.290 0.000 1.016 22 R CB 0.075 30.247 30.300 -0.213 0.000 0.918 22 R HN 0.222 nan 8.270 nan 0.000 0.473 23 G N 1.723 110.017 108.800 -0.843 0.000 2.176 23 G HA2 -0.250 3.710 3.960 0.000 0.000 0.252 23 G HA3 -0.250 3.710 3.960 0.000 0.000 0.252 23 G C -0.300 173.646 174.900 -1.591 0.000 1.024 23 G CA 0.430 44.606 45.100 -1.540 0.000 0.755 23 G HN 0.366 nan 8.290 nan 0.000 0.507 24 D N -0.146 119.667 120.400 -0.979 0.000 2.631 24 D HA 0.312 4.953 4.640 0.000 0.000 0.227 24 D C 1.419 177.494 176.300 -0.373 0.000 1.146 24 D CA -0.858 52.809 54.000 -0.554 0.000 1.009 24 D CB -0.484 40.139 40.800 -0.295 0.000 1.057 24 D HN 0.548 nan 8.370 nan 0.000 0.509 25 W N 1.188 122.463 121.300 -0.042 0.000 2.358 25 W HA -0.123 4.537 4.660 0.000 0.000 0.303 25 W C 1.808 178.305 176.519 -0.037 0.000 1.208 25 W CA -0.009 57.324 57.345 -0.019 0.000 1.274 25 W CB 0.022 29.491 29.460 0.015 0.000 1.138 25 W HN 0.190 nan 8.180 nan 0.000 0.515 26 D N 0.516 120.988 120.400 0.121 0.000 2.123 26 D HA -0.079 4.561 4.640 0.000 0.000 0.196 26 D C 1.515 177.779 176.300 -0.060 0.000 0.992 26 D CA 1.512 55.531 54.000 0.032 0.000 0.833 26 D CB -0.943 39.858 40.800 0.001 0.000 0.954 26 D HN 0.033 nan 8.370 nan 0.000 0.455 30 A N -0.081 122.651 122.820 -0.146 0.000 2.119 30 A HA 0.039 4.359 4.320 0.000 0.000 0.217 30 A C 1.613 179.094 177.584 -0.171 0.000 1.153 30 A CA 1.148 53.072 52.037 -0.188 0.000 0.692 30 A CB -0.493 18.340 19.000 -0.278 0.000 0.799 30 A HN 0.328 nan 8.150 nan 0.000 0.458 31 F N 0.017 119.969 119.950 0.004 0.000 2.661 31 F HA 0.227 4.755 4.527 0.000 0.000 0.298 31 F C 0.704 176.493 175.800 -0.017 0.000 1.137 31 F CA 0.106 58.108 58.000 0.003 0.000 1.454 31 F CB -0.332 38.693 39.000 0.041 0.000 1.103 31 F HN 0.018 nan 8.300 nan 0.000 0.577 32 L N 0.004 121.300 121.223 0.121 0.000 2.334 32 L HA 0.545 4.885 4.340 0.000 0.000 0.277 32 L C 0.675 177.569 176.870 0.041 0.000 1.075 32 L CA -1.179 53.691 54.840 0.050 0.000 0.804 32 L CB 0.801 42.846 42.059 -0.024 0.000 1.174 32 L HN -0.087 nan 8.230 nan 0.000 0.438 33 A N 2.050 124.895 122.820 0.042 0.000 2.507 33 A HA 0.070 4.390 4.320 0.000 0.000 0.235 33 A C 0.999 178.608 177.584 0.042 0.000 1.070 33 A CA -0.224 51.836 52.037 0.038 0.000 0.768 33 A CB 0.184 19.207 19.000 0.038 0.000 1.011 33 A HN 0.890 nan 8.150 nan 0.000 0.502 34 E N 0.697 120.918 120.200 0.036 0.000 2.160 34 E HA -0.152 4.198 4.350 0.000 0.000 0.195 34 E C 0.374 177.005 176.600 0.051 0.000 0.991 34 E CA 1.634 58.058 56.400 0.040 0.000 0.810 34 E CB -0.081 29.637 29.700 0.031 0.000 0.742 34 E HN 0.777 nan 8.360 nan 0.000 0.466 35 D N 0.291 120.720 120.400 0.048 0.000 2.615 35 D HA 0.039 4.679 4.640 0.000 0.000 0.236 35 D C 0.079 176.415 176.300 0.060 0.000 1.233 35 D CA -0.518 53.512 54.000 0.050 0.000 0.829 35 D CB -0.309 40.512 40.800 0.036 0.000 1.024 35 D HN 0.007 nan 8.370 nan 0.000 0.490 36 V N 0.623 120.585 119.914 0.079 0.000 2.694 36 V HA 0.337 4.457 4.120 0.000 0.000 0.306 36 V C 0.201 176.361 176.094 0.111 0.000 1.054 36 V CA -0.197 62.160 62.300 0.097 0.000 1.161 36 V CB 0.226 32.122 31.823 0.123 0.000 0.916 36 V HN 0.475 nan 8.190 nan 0.000 0.490 37 A N 6.466 129.337 122.820 0.085 0.000 2.260 37 A HA 0.456 4.777 4.320 0.000 0.000 0.308 37 A C -0.221 177.424 177.584 0.102 0.000 1.254 37 A CA -0.419 51.658 52.037 0.067 0.000 0.874 37 A CB 0.058 19.072 19.000 0.023 0.000 1.153 37 A HN 1.105 nan 8.150 nan 0.000 0.527 38 H N 2.898 121.922 119.070 -0.076 0.000 2.638 38 H HA 0.236 4.792 4.556 0.000 0.000 0.317 38 H C -1.288 173.881 175.328 -0.265 0.000 1.006 38 H CA -0.813 55.115 56.048 -0.200 0.000 1.222 38 H CB 0.727 30.242 29.762 -0.412 0.000 1.419 38 H HN 0.627 nan 8.280 nan 0.000 0.489 39 D N 6.313 126.571 120.400 -0.237 0.000 2.380 39 D HA 0.103 4.744 4.640 0.000 0.000 0.230 39 D C -0.040 175.948 176.300 -0.520 0.000 1.154 39 D CA -0.455 53.339 54.000 -0.344 0.000 0.859 39 D CB 1.576 42.225 40.800 -0.252 0.000 1.045 39 D HN 0.351 nan 8.370 nan 0.000 0.495 40 L N 2.585 123.447 121.223 -0.602 0.000 2.397 40 L HA 0.081 4.421 4.340 0.000 0.000 0.271 40 L C 0.901 177.573 176.870 -0.331 0.000 1.148 40 L CA -0.242 54.258 54.840 -0.566 0.000 0.825 40 L CB 0.107 41.888 42.059 -0.463 0.000 1.117 40 L HN 0.225 nan 8.230 nan 0.000 0.456 41 N N 2.932 121.471 118.700 -0.267 0.000 2.452 41 N HA 0.001 4.742 4.740 0.000 0.000 0.266 41 N C -0.078 175.278 175.510 -0.257 0.000 1.209 41 N CA 0.332 53.208 53.050 -0.289 0.000 0.929 41 N CB 0.301 38.497 38.487 -0.486 0.000 1.063 41 N HN 0.422 nan 8.380 nan 0.000 0.472 42 Q N -0.469 119.222 119.800 -0.181 0.000 2.480 42 Q HA -0.165 4.176 4.340 0.000 0.000 0.265 42 Q C 0.082 176.013 176.000 -0.116 0.000 1.072 42 Q CA 1.477 57.200 55.803 -0.133 0.000 1.018 42 Q CB -2.199 26.449 28.738 -0.149 0.000 1.433 42 Q HN 0.775 nan 8.270 nan 0.000 0.513 43 G N -0.373 108.347 108.800 -0.134 0.000 3.022 43 G HA2 0.778 4.738 3.960 0.000 0.000 0.284 43 G HA3 0.778 4.738 3.960 0.000 0.000 0.284 43 G C -2.671 172.147 174.900 -0.137 0.000 1.375 43 G CA -0.690 44.334 45.100 -0.126 0.000 0.902 43 G HN 0.029 nan 8.290 nan 0.000 0.538 44 P HA 0.318 nan 4.420 nan 0.000 0.274 44 P C -0.690 176.502 177.300 -0.180 0.000 1.256 44 P CA -0.571 62.452 63.100 -0.128 0.000 0.795 44 P CB 1.141 32.781 31.700 -0.100 0.000 1.038 45 R N 0.882 121.298 120.500 -0.141 0.000 2.308 45 R HA 0.237 4.577 4.340 0.000 0.000 0.305 45 R C -0.290 175.939 176.300 -0.119 0.000 1.053 45 R CA -0.165 55.848 56.100 -0.144 0.000 0.957 45 R CB 0.393 30.638 30.300 -0.092 0.000 1.022 45 R HN 0.430 nan 8.270 nan 0.000 0.461 46 E N 4.679 124.798 120.200 -0.135 0.000 2.199 46 E HA 0.337 4.687 4.350 0.000 0.000 0.269 46 E C -0.642 175.957 176.600 -0.002 0.000 0.899 46 E CA -0.921 55.437 56.400 -0.072 0.000 0.772 46 E CB 1.962 31.600 29.700 -0.104 0.000 1.155 46 E HN 0.414 nan 8.360 nan 0.000 0.408 47 I N 1.908 122.493 120.570 0.025 0.000 2.404 47 I HA 0.555 4.726 4.170 0.000 0.000 0.293 47 I C 0.601 176.767 176.117 0.081 0.000 0.992 47 I CA -0.027 61.305 61.300 0.053 0.000 1.149 47 I CB 0.687 38.708 38.000 0.034 0.000 1.315 47 I HN 0.759 nan 8.210 nan 0.000 0.446 48 G N 5.974 114.841 108.800 0.113 0.000 2.587 48 G HA2 -0.136 3.824 3.960 0.000 0.000 0.686 48 G HA3 -0.136 3.824 3.960 0.000 0.000 0.686 48 G C 0.389 175.392 174.900 0.172 0.000 1.236 48 G CA -0.739 44.430 45.100 0.116 0.000 0.820 48 G HN 0.629 nan 8.290 nan 0.000 0.645 49 R N 0.686 121.270 120.500 0.140 0.000 2.096 49 R HA -0.004 4.336 4.340 0.000 0.000 0.235 49 R C 3.141 179.547 176.300 0.175 0.000 1.127 49 R CA 2.028 58.221 56.100 0.155 0.000 0.968 49 R CB -0.337 30.014 30.300 0.086 0.000 0.861 49 R HN 0.837 nan 8.270 nan 0.000 0.440 50 A N 1.475 124.372 122.820 0.130 0.000 1.877 50 A HA -0.138 4.182 4.320 0.000 0.000 0.216 50 A C 2.410 180.080 177.584 0.144 0.000 1.186 50 A CA 1.754 53.861 52.037 0.116 0.000 0.620 50 A CB -0.658 18.391 19.000 0.082 0.000 0.822 50 A HN 0.386 nan 8.150 nan 0.000 0.443 51 A N -1.490 121.418 122.820 0.146 0.000 1.902 51 A HA -0.064 4.257 4.320 0.000 0.000 0.217 51 A C 2.028 179.743 177.584 0.219 0.000 1.181 51 A CA 1.676 53.799 52.037 0.143 0.000 0.623 51 A CB -0.713 18.347 19.000 0.101 0.000 0.818 51 A HN 0.522 nan 8.150 nan 0.000 0.443 52 F N 0.639 120.670 119.950 0.135 0.000 2.134 52 F HA -0.070 4.457 4.527 0.000 0.000 0.299 52 F C 2.653 178.567 175.800 0.190 0.000 1.097 52 F CA 0.745 58.840 58.000 0.159 0.000 1.264 52 F CB -0.569 38.466 39.000 0.058 0.000 1.001 52 F HN 0.259 nan 8.300 nan 0.000 0.479 53 A N -0.417 122.627 122.820 0.373 0.000 1.908 53 A HA -0.227 4.094 4.320 0.000 0.000 0.218 53 A C 2.372 180.041 177.584 0.142 0.000 1.181 53 A CA 2.317 54.486 52.037 0.220 0.000 0.627 53 A CB -1.327 17.760 19.000 0.145 0.000 0.818 53 A HN 0.469 nan 8.150 nan 0.000 0.445 54 S N -1.144 114.644 115.700 0.147 0.000 2.402 54 S HA -0.148 4.322 4.470 0.000 0.000 0.229 54 S C 1.821 176.476 174.600 0.091 0.000 1.021 54 S CA 1.238 59.492 58.200 0.089 0.000 0.974 54 S CB -0.790 62.460 63.200 0.083 0.000 0.800 54 S HN 0.604 nan 8.310 nan 0.000 0.484 55 F N 2.638 122.598 119.950 0.016 0.000 2.095 55 F HA 0.020 4.547 4.527 0.000 0.000 0.298 55 F C 1.915 177.706 175.800 -0.014 0.000 1.104 55 F CA 1.410 59.405 58.000 -0.009 0.000 1.232 55 F CB -0.383 38.588 39.000 -0.049 0.000 0.987 55 F HN 0.132 nan 8.300 nan 0.000 0.475 56 L N -0.172 121.080 121.223 0.049 0.000 2.083 56 L HA -0.233 4.107 4.340 0.000 0.000 0.209 56 L C 2.643 179.267 176.870 -0.410 0.000 1.083 56 L CA 1.310 55.992 54.840 -0.263 0.000 0.752 56 L CB -1.118 40.753 42.059 -0.314 0.000 0.899 56 L HN 0.118 nan 8.230 nan 0.000 0.433 57 Q N -0.493 119.158 119.800 -0.249 0.000 2.050 57 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 57 Q C 1.366 177.276 176.000 -0.150 0.000 0.980 57 Q CA 1.009 56.700 55.803 -0.186 0.000 0.840 57 Q CB -0.325 28.360 28.738 -0.087 0.000 0.898 57 Q HN 0.518 nan 8.270 nan 0.000 0.424 61 D N 0.235 120.655 120.400 0.034 0.000 2.178 61 D HA 0.047 4.688 4.640 0.000 0.000 0.202 61 D C 1.185 177.460 176.300 -0.042 0.000 0.974 61 D CA 1.403 55.426 54.000 0.039 0.000 0.841 61 D CB 0.137 40.925 40.800 -0.021 0.000 0.953 61 D HN 0.183 nan 8.370 nan 0.000 0.478 62 S N -1.572 113.931 115.700 -0.328 0.000 2.539 62 S HA 0.140 4.610 4.470 0.000 0.000 0.226 62 S C -0.114 173.688 174.600 -1.330 0.000 1.054 62 S CA -0.241 57.453 58.200 -0.843 0.000 0.910 62 S CB 0.874 63.494 63.200 -0.966 0.000 0.818 62 S HN 0.118 nan 8.310 nan 0.000 0.490 63 Y N 0.729 120.926 120.300 -0.170 0.000 2.602 63 Y HA 0.743 5.293 4.550 0.000 0.000 0.342 63 Y C -0.031 176.120 175.900 0.418 0.000 1.029 63 Y CA -1.358 56.847 58.100 0.175 0.000 1.080 63 Y CB 1.101 39.760 38.460 0.332 0.000 1.284 63 Y HN -0.147 nan 8.280 nan 0.000 0.485 64 R N 1.439 122.298 120.500 0.599 0.000 2.548 64 R HA 0.479 4.819 4.340 0.000 0.000 0.280 64 R C -1.751 174.723 176.300 0.290 0.000 1.061 64 R CA -0.549 55.787 56.100 0.393 0.000 0.915 64 R CB 1.971 32.429 30.300 0.264 0.000 1.210 64 R HN 0.970 nan 8.270 nan 0.000 0.442 65 E N 3.259 123.614 120.200 0.260 0.000 2.433 65 E HA 0.326 4.677 4.350 0.000 0.000 0.278 65 E C -1.627 175.118 176.600 0.241 0.000 0.976 65 E CA -1.049 55.499 56.400 0.246 0.000 0.793 65 E CB 2.259 32.180 29.700 0.369 0.000 1.311 65 E HN 0.610 nan 8.360 nan 0.000 0.460 66 Q N 0.998 120.941 119.800 0.239 0.000 2.456 66 Q HA 0.595 4.935 4.340 0.000 0.000 0.283 66 Q C -1.235 174.899 176.000 0.223 0.000 1.084 66 Q CA -1.126 54.816 55.803 0.231 0.000 0.801 66 Q CB 1.966 30.760 28.738 0.093 0.000 1.434 66 Q HN 0.532 nan 8.270 nan 0.000 0.419 67 L N 1.897 123.204 121.223 0.139 0.000 2.298 67 L HA 0.617 4.957 4.340 0.000 0.000 0.284 67 L C -0.121 176.752 176.870 0.005 0.000 1.013 67 L CA -0.654 54.166 54.840 -0.032 0.000 0.824 67 L CB 1.248 43.021 42.059 -0.478 0.000 1.221 67 L HN 0.549 nan 8.230 nan 0.000 0.418 68 R N 1.610 122.173 120.500 0.105 0.000 2.782 68 R HA 0.351 4.691 4.340 0.000 0.000 0.258 68 R C -0.624 175.736 176.300 0.100 0.000 1.055 68 R CA -0.975 55.164 56.100 0.064 0.000 1.065 68 R CB 1.027 31.334 30.300 0.011 0.000 1.172 68 R HN 0.568 nan 8.270 nan 0.000 0.510 69 D N 0.886 121.323 120.400 0.061 0.000 2.689 69 D HA -0.175 4.466 4.640 0.000 0.000 0.237 69 D C -0.492 175.850 176.300 0.070 0.000 1.148 69 D CA 0.988 55.027 54.000 0.065 0.000 0.656 69 D CB -1.198 39.651 40.800 0.083 0.000 1.050 69 D HN 0.391 nan 8.370 nan 0.000 0.426 70 I N 0.173 120.772 120.570 0.048 0.000 2.436 70 I HA 0.087 4.257 4.170 0.000 0.000 0.289 70 I C 0.773 176.919 176.117 0.048 0.000 1.083 70 I CA -0.379 60.948 61.300 0.045 0.000 1.372 70 I CB 0.968 38.938 38.000 -0.049 0.000 1.408 70 I HN -0.246 nan 8.210 nan 0.000 0.516 71 V N 7.986 127.933 119.914 0.055 0.000 2.328 71 V HA 0.263 4.383 4.120 0.000 0.000 0.278 71 V C 0.113 176.241 176.094 0.057 0.000 1.021 71 V CA -0.563 61.763 62.300 0.044 0.000 0.838 71 V CB 1.543 33.383 31.823 0.028 0.000 0.999 71 V HN 0.415 nan 8.190 nan 0.000 0.447 72 V N 4.955 124.904 119.914 0.059 0.000 2.398 72 V HA 0.702 4.822 4.120 0.000 0.000 0.286 72 V C 0.327 176.446 176.094 0.043 0.000 1.026 72 V CA -0.274 62.065 62.300 0.065 0.000 0.868 72 V CB 1.886 33.744 31.823 0.059 0.000 0.982 72 V HN 0.990 nan 8.190 nan 0.000 0.443 73 T N 1.709 116.294 114.554 0.052 0.000 2.906 73 T HA 0.946 5.296 4.350 0.000 0.000 0.295 73 T C -0.565 174.173 174.700 0.064 0.000 1.061 73 T CA -0.498 61.634 62.100 0.053 0.000 1.000 73 T CB 2.326 71.233 68.868 0.064 0.000 1.103 73 T HN 1.199 nan 8.240 nan 0.000 0.486 74 A N 2.069 124.921 122.820 0.053 0.000 2.606 74 A HA 0.775 5.095 4.320 0.000 0.000 0.293 74 A C -0.580 177.034 177.584 0.049 0.000 1.082 74 A CA -1.126 50.943 52.037 0.054 0.000 0.685 74 A CB 1.254 20.268 19.000 0.023 0.000 1.284 74 A HN 1.111 nan 8.150 nan 0.000 0.408 75 N N 0.357 119.088 118.700 0.051 0.000 2.381 75 N HA 0.102 4.842 4.740 0.000 0.000 0.254 75 N C -0.200 175.326 175.510 0.026 0.000 1.264 75 N CA -0.125 52.949 53.050 0.040 0.000 0.942 75 N CB 0.373 38.885 38.487 0.041 0.000 1.190 75 N HN 0.503 nan 8.380 nan 0.000 0.495 76 D N 0.052 120.465 120.400 0.021 0.000 2.218 76 D HA -0.122 4.518 4.640 0.000 0.000 0.204 76 D C 0.796 177.103 176.300 0.012 0.000 0.976 76 D CA 1.268 55.277 54.000 0.015 0.000 0.853 76 D CB 0.051 40.859 40.800 0.013 0.000 0.939 76 D HN 0.671 nan 8.370 nan 0.000 0.481 77 E N -0.147 120.061 120.200 0.014 0.000 2.347 77 E HA 0.130 4.480 4.350 0.000 0.000 0.196 77 E C 1.362 177.969 176.600 0.011 0.000 1.008 77 E CA 0.602 57.010 56.400 0.012 0.000 0.852 77 E CB -0.097 29.611 29.700 0.014 0.000 0.783 77 E HN 0.238 nan 8.360 nan 0.000 0.505 78 G N 0.869 109.676 108.800 0.012 0.000 2.221 78 G HA2 -0.322 3.638 3.960 0.000 0.000 0.265 78 G HA3 -0.322 3.638 3.960 0.000 0.000 0.265 78 G C 0.868 175.773 174.900 0.009 0.000 1.041 78 G CA 0.861 45.965 45.100 0.006 0.000 0.807 78 G HN 0.424 nan 8.290 nan 0.000 0.502 79 T N -3.937 110.631 114.554 0.022 0.000 2.959 79 T HA 0.462 4.812 4.350 0.000 0.000 0.254 79 T C 0.787 175.518 174.700 0.052 0.000 1.003 79 T CA 0.044 62.161 62.100 0.029 0.000 0.950 79 T CB 0.797 69.680 68.868 0.026 0.000 1.090 79 T HN 0.310 nan 8.240 nan 0.000 0.503 80 R N 1.158 121.698 120.500 0.067 0.000 2.538 80 R HA 0.728 5.068 4.340 0.000 0.000 0.292 80 R C -1.731 174.652 176.300 0.139 0.000 1.008 80 R CA -0.490 55.678 56.100 0.115 0.000 0.896 80 R CB 2.437 32.800 30.300 0.104 0.000 1.187 80 R HN 0.132 nan 8.270 nan 0.000 0.440 81 V N 0.971 121.011 119.914 0.210 0.000 2.656 81 V HA 0.702 4.822 4.120 0.000 0.000 0.307 81 V C 0.404 176.700 176.094 0.338 0.000 1.051 81 V CA -0.980 61.436 62.300 0.194 0.000 0.893 81 V CB 2.320 34.165 31.823 0.037 0.000 0.999 81 V HN 0.875 nan 8.190 nan 0.000 0.426 82 G N 1.957 110.895 108.800 0.230 0.000 2.417 82 G HA2 0.806 4.766 3.960 0.000 0.000 0.334 82 G HA3 0.806 4.766 3.960 0.000 0.000 0.334 82 G C -0.843 174.082 174.900 0.043 0.000 1.150 82 G CA -0.365 44.752 45.100 0.029 0.000 0.923 82 G HN 1.234 nan 8.290 nan 0.000 0.485 83 A N 1.215 124.028 122.820 -0.012 0.000 2.408 83 A HA 0.744 5.065 4.320 0.000 0.000 0.295 83 A C -0.701 176.867 177.584 -0.026 0.000 1.040 83 A CA -0.583 51.541 52.037 0.145 0.000 0.707 83 A CB 1.777 21.097 19.000 0.534 0.000 1.235 83 A HN 0.634 nan 8.150 nan 0.000 0.418 84 E N 0.987 121.146 120.200 -0.069 0.000 2.207 84 E HA 0.761 5.111 4.350 0.000 0.000 0.270 84 E C -1.472 175.038 176.600 -0.150 0.000 0.927 84 E CA -0.505 55.743 56.400 -0.252 0.000 0.799 84 E CB 1.526 31.133 29.700 -0.154 0.000 1.172 84 E HN 0.719 nan 8.360 nan 0.000 0.404 85 Y N -1.106 119.168 120.300 -0.043 0.000 2.750 85 Y HA 0.513 5.063 4.550 0.000 0.000 0.335 85 Y C -1.674 174.229 175.900 0.004 0.000 1.252 85 Y CA -1.248 56.823 58.100 -0.048 0.000 1.064 85 Y CB 0.605 38.976 38.460 -0.148 0.000 1.321 85 Y HN 0.101 nan 8.280 nan 0.000 0.451 86 V N 2.302 122.410 119.914 0.322 0.000 2.378 86 V HA 0.499 4.619 4.120 0.000 0.000 0.288 86 V C -0.469 175.823 176.094 0.330 0.000 1.016 86 V CA -0.937 61.513 62.300 0.250 0.000 0.840 86 V CB 1.209 33.157 31.823 0.208 0.000 0.994 86 V HN 0.673 nan 8.190 nan 0.000 0.431 87 V N 5.219 125.295 119.914 0.270 0.000 2.488 87 V HA 0.311 4.431 4.120 0.000 0.000 0.277 87 V C 0.074 176.234 176.094 0.111 0.000 1.046 87 V CA -0.280 62.166 62.300 0.244 0.000 0.986 87 V CB 0.246 32.215 31.823 0.243 0.000 0.989 87 V HN 0.789 nan 8.190 nan 0.000 0.475 88 H N 3.436 122.559 119.070 0.088 0.000 2.646 88 H HA 0.666 5.222 4.556 0.000 0.000 0.328 88 H C 0.266 175.501 175.328 -0.155 0.000 0.998 88 H CA -0.052 55.982 56.048 -0.023 0.000 1.225 88 H CB 2.250 32.011 29.762 -0.002 0.000 1.457 88 H HN 0.863 nan 8.280 nan 0.000 0.505 89 G N 1.335 109.845 108.800 -0.483 0.000 2.727 89 G HA2 0.511 4.471 3.960 0.000 0.000 0.289 89 G HA3 0.511 4.471 3.960 0.000 0.000 0.289 89 G C -1.486 172.973 174.900 -0.736 0.000 1.418 89 G CA -0.447 44.248 45.100 -0.674 0.000 0.818 89 G HN 0.390 nan 8.290 nan 0.000 0.486 90 V N 0.123 119.924 119.914 -0.187 0.000 2.709 90 V HA 0.380 4.500 4.120 0.000 0.000 0.308 90 V C -1.468 174.947 176.094 0.535 0.000 1.062 90 V CA -0.843 61.545 62.300 0.147 0.000 0.901 90 V CB 1.986 33.900 31.823 0.152 0.000 1.003 90 V HN 0.710 nan 8.190 nan 0.000 0.425 91 Y N 4.942 125.485 120.300 0.404 0.000 2.595 91 Y HA 0.376 4.927 4.550 0.000 0.000 0.347 91 Y C 1.093 177.051 175.900 0.096 0.000 1.025 91 Y CA -1.120 57.163 58.100 0.306 0.000 1.295 91 Y CB 0.102 38.739 38.460 0.294 0.000 1.147 91 Y HN 0.896 nan 8.280 nan 0.000 0.515 92 H N 0.631 119.755 119.070 0.090 0.000 2.553 92 H HA 0.395 4.951 4.556 0.000 0.000 0.276 92 H C -0.351 174.875 175.328 -0.171 0.000 0.979 92 H CA 0.388 56.401 56.048 -0.058 0.000 1.268 92 H CB 0.289 30.058 29.762 0.013 0.000 1.450 92 H HN 0.326 nan 8.280 nan 0.000 0.527 93 T N 1.020 115.352 114.554 -0.370 0.000 2.971 93 T HA 0.275 4.625 4.350 0.000 0.000 0.304 93 T C -0.639 173.906 174.700 -0.258 0.000 1.038 93 T CA -0.795 61.179 62.100 -0.211 0.000 1.007 93 T CB 2.014 70.866 68.868 -0.027 0.000 1.055 93 T HN 0.223 nan 8.240 nan 0.000 0.451 94 T N 3.522 117.961 114.554 -0.191 0.000 2.934 94 T HA 0.178 4.528 4.350 0.000 0.000 0.306 94 T C 0.027 174.776 174.700 0.082 0.000 1.042 94 T CA 0.226 62.292 62.100 -0.057 0.000 1.145 94 T CB 0.307 69.151 68.868 -0.040 0.000 0.982 94 T HN 0.550 nan 8.240 nan 0.000 0.544 95 D N 1.068 121.618 120.400 0.251 0.000 2.374 95 D HA 0.255 4.895 4.640 0.000 0.000 0.239 95 D C -0.259 176.118 176.300 0.128 0.000 0.991 95 D CA -0.856 53.229 54.000 0.142 0.000 0.960 95 D CB 1.168 42.057 40.800 0.149 0.000 1.284 95 D HN 0.457 nan 8.370 nan 0.000 0.512 96 E N -0.023 120.230 120.200 0.089 0.000 2.414 96 E HA 0.372 4.723 4.350 0.000 0.000 0.263 96 E C 0.826 177.475 176.600 0.081 0.000 1.000 96 E CA 0.681 57.124 56.400 0.073 0.000 0.914 96 E CB 0.385 30.118 29.700 0.054 0.000 0.948 96 E HN 0.689 nan 8.360 nan 0.000 0.444 97 G N 2.483 111.324 108.800 0.067 0.000 2.179 97 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 97 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 97 G C -0.006 174.930 174.900 0.059 0.000 0.977 97 G CA -0.027 45.108 45.100 0.058 0.000 0.641 97 G HN 0.363 nan 8.290 nan 0.000 0.533 98 L N 0.021 121.290 121.223 0.077 0.000 2.309 98 L HA 0.579 4.919 4.340 0.000 0.000 0.261 98 L C -1.836 175.102 176.870 0.113 0.000 1.021 98 L CA -2.497 52.385 54.840 0.070 0.000 0.823 98 L CB 1.704 43.781 42.059 0.029 0.000 1.366 98 L HN -0.131 nan 8.230 nan 0.000 0.423 99 P HA 0.043 nan 4.420 nan 0.000 0.270 99 P C -1.224 176.177 177.300 0.169 0.000 1.227 99 P CA -0.341 62.827 63.100 0.112 0.000 0.788 99 P CB 0.292 32.045 31.700 0.088 0.000 0.926 100 D N -0.450 119.990 120.400 0.067 0.000 2.423 100 D HA 0.254 4.894 4.640 0.000 0.000 0.238 100 D C 0.235 176.437 176.300 -0.162 0.000 1.142 100 D CA 0.333 54.322 54.000 -0.018 0.000 0.884 100 D CB 0.177 40.955 40.800 -0.037 0.000 1.199 100 D HN 0.344 nan 8.370 nan 0.000 0.438 101 A N 2.278 124.817 122.820 -0.468 0.000 2.440 101 A HA 0.265 4.585 4.320 0.000 0.000 0.251 101 A C 0.607 177.975 177.584 -0.360 0.000 1.089 101 A CA -0.166 51.346 52.037 -0.875 0.000 0.779 101 A CB 0.204 18.512 19.000 -1.154 0.000 1.022 101 A HN 0.480 nan 8.150 nan 0.000 0.492 102 N N 0.499 119.047 118.700 -0.252 0.000 2.595 102 N HA 0.245 4.985 4.740 0.000 0.000 0.291 102 N C 0.469 175.947 175.510 -0.053 0.000 1.706 102 N CA 0.757 53.742 53.050 -0.108 0.000 0.867 102 N CB 0.164 38.615 38.487 -0.060 0.000 1.414 102 N HN 1.375 nan 8.380 nan 0.000 0.492 103 G N 1.149 109.919 108.800 -0.051 0.000 2.225 103 G HA2 -0.343 3.617 3.960 0.000 0.000 0.267 103 G HA3 -0.343 3.617 3.960 0.000 0.000 0.267 103 G C -0.109 174.835 174.900 0.072 0.000 1.024 103 G CA 0.430 45.549 45.100 0.031 0.000 0.784 103 G HN 0.474 nan 8.290 nan 0.000 0.507 104 Q N 0.926 120.787 119.800 0.102 0.000 2.330 104 Q HA 0.465 4.805 4.340 0.000 0.000 0.279 104 Q C 1.026 177.140 176.000 0.190 0.000 1.024 104 Q CA 1.075 56.964 55.803 0.144 0.000 0.900 104 Q CB 0.612 29.468 28.738 0.197 0.000 1.221 104 Q HN 0.561 nan 8.270 nan 0.000 0.396 105 T N -0.232 114.397 114.554 0.125 0.000 2.902 105 T HA 0.666 5.016 4.350 0.000 0.000 0.283 105 T C -0.771 174.008 174.700 0.133 0.000 1.009 105 T CA -0.864 61.281 62.100 0.075 0.000 1.051 105 T CB 0.507 69.395 68.868 0.033 0.000 0.999 105 T HN 0.494 nan 8.240 nan 0.000 0.474 106 Y N -0.859 119.485 120.300 0.073 0.000 2.477 106 Y HA 0.786 5.336 4.550 0.000 0.000 0.347 106 Y C -1.482 174.428 175.900 0.016 0.000 0.981 106 Y CA -1.711 56.407 58.100 0.029 0.000 1.033 106 Y CB 1.346 39.811 38.460 0.008 0.000 1.245 106 Y HN 0.504 nan 8.280 nan 0.000 0.455 107 V N 5.194 125.172 119.914 0.107 0.000 2.567 107 V HA 0.684 4.804 4.120 0.000 0.000 0.298 107 V C -0.739 175.356 176.094 0.002 0.000 1.047 107 V CA -0.685 61.553 62.300 -0.104 0.000 0.880 107 V CB 1.445 33.111 31.823 -0.260 0.000 1.009 107 V HN 0.959 nan 8.190 nan 0.000 0.429 108 L N 3.115 124.358 121.223 0.033 0.000 2.653 108 L HA 0.859 5.199 4.340 0.000 0.000 0.257 108 L C -3.116 173.800 176.870 0.077 0.000 0.969 108 L CA -1.954 52.932 54.840 0.077 0.000 0.869 108 L CB 2.515 44.663 42.059 0.148 0.000 1.439 108 L HN 0.334 nan 8.230 nan 0.000 0.414 109 P HA 0.550 nan 4.420 nan 0.000 0.272 109 P C -0.453 176.863 177.300 0.027 0.000 1.230 109 P CA 0.000 63.117 63.100 0.027 0.000 0.788 109 P CB 1.327 33.026 31.700 -0.001 0.000 0.949 110 G N -1.076 107.634 108.800 -0.150 0.000 2.663 110 G HA2 0.704 4.664 3.960 0.000 0.000 0.299 110 G HA3 0.704 4.664 3.960 0.000 0.000 0.299 110 G C -1.409 173.026 174.900 -0.774 0.000 1.372 110 G CA -0.543 44.429 45.100 -0.214 0.000 0.781 110 G HN 0.708 nan 8.290 nan 0.000 0.491 111 G N -1.890 106.606 108.800 -0.508 0.000 2.632 111 G HA2 0.882 4.842 3.960 0.000 0.000 0.292 111 G HA3 0.882 4.842 3.960 0.000 0.000 0.292 111 G C -1.164 173.684 174.900 -0.086 0.000 1.465 111 G CA 0.512 45.321 45.100 -0.485 0.000 0.824 111 G HN 1.860 nan 8.290 nan 0.000 0.509 112 A N -0.324 122.417 122.820 -0.132 0.000 2.587 112 A HA 0.925 5.245 4.320 0.000 0.000 0.293 112 A C -1.893 175.373 177.584 -0.530 0.000 1.087 112 A CA -0.715 51.217 52.037 -0.176 0.000 0.692 112 A CB 1.367 20.363 19.000 -0.007 0.000 1.291 112 A HN 0.854 nan 8.150 nan 0.000 0.407 113 F N -0.344 119.479 119.950 -0.212 0.000 2.563 113 F HA 0.815 5.342 4.527 0.000 0.000 0.316 113 F C -0.757 174.801 175.800 -0.403 0.000 1.076 113 F CA -0.412 57.530 58.000 -0.096 0.000 0.921 113 F CB 2.171 41.181 39.000 0.016 0.000 1.209 113 F HN 0.442 nan 8.300 nan 0.000 0.462 114 F N 0.476 120.512 119.950 0.143 0.000 2.576 114 F HA 0.430 4.957 4.527 0.000 0.000 0.313 114 F C -0.661 175.157 175.800 0.030 0.000 1.078 114 F CA -1.080 56.928 58.000 0.014 0.000 0.921 114 F CB 1.597 40.535 39.000 -0.103 0.000 1.232 114 F HN 0.258 nan 8.300 nan 0.000 0.459 115 D N 1.826 122.332 120.400 0.176 0.000 2.193 115 D HA 0.495 5.135 4.640 0.000 0.000 0.244 115 D C -0.830 175.521 176.300 0.085 0.000 1.064 115 D CA -0.095 53.970 54.000 0.108 0.000 0.845 115 D CB 2.319 43.157 40.800 0.063 0.000 1.148 115 D HN 0.114 nan 8.370 nan 0.000 0.464 116 V N 2.031 121.976 119.914 0.053 0.000 2.378 116 V HA 0.828 4.949 4.120 0.000 0.000 0.288 116 V C 0.470 176.573 176.094 0.016 0.000 1.016 116 V CA -0.464 61.845 62.300 0.015 0.000 0.840 116 V CB 1.106 32.917 31.823 -0.019 0.000 0.994 116 V HN 0.669 nan 8.190 nan 0.000 0.431 117 R N 2.173 122.683 120.500 0.016 0.000 2.566 117 R HA 0.550 4.890 4.340 0.000 0.000 0.271 117 R C -0.222 176.088 176.300 0.017 0.000 1.071 117 R CA -0.369 55.741 56.100 0.017 0.000 0.915 117 R CB 0.485 30.797 30.300 0.020 0.000 1.228 117 R HN 0.787 nan 8.270 nan 0.000 0.449 118 D N 1.090 121.498 120.400 0.014 0.000 2.704 118 D HA -0.226 4.414 4.640 0.000 0.000 0.232 118 D C 1.138 177.448 176.300 0.017 0.000 1.183 118 D CA 2.652 56.661 54.000 0.015 0.000 0.647 118 D CB -1.085 39.724 40.800 0.015 0.000 1.013 118 D HN 2.105 nan 8.370 nan 0.000 0.415 119 G N -0.434 108.375 108.800 0.016 0.000 2.225 119 G HA2 -0.340 3.620 3.960 0.000 0.000 0.254 119 G HA3 -0.340 3.620 3.960 0.000 0.000 0.254 119 G C 0.323 175.242 174.900 0.031 0.000 0.988 119 G CA 0.882 45.995 45.100 0.021 0.000 0.625 119 G HN 0.540 nan 8.290 nan 0.000 0.527 120 Q N -0.988 118.830 119.800 0.029 0.000 2.668 120 Q HA 0.727 5.067 4.340 0.000 0.000 0.298 120 Q C -0.342 175.668 176.000 0.017 0.000 1.071 120 Q CA -1.126 54.702 55.803 0.042 0.000 0.789 120 Q CB 1.751 30.520 28.738 0.051 0.000 1.497 120 Q HN 0.271 nan 8.270 nan 0.000 0.460 121 I N 1.477 122.056 120.570 0.015 0.000 2.337 121 I HA 0.081 4.251 4.170 0.000 0.000 0.291 121 I C 0.922 177.059 176.117 0.034 0.000 1.046 121 I CA 0.139 61.441 61.300 0.004 0.000 1.324 121 I CB 0.989 38.955 38.000 -0.057 0.000 1.409 121 I HN 0.817 nan 8.210 nan 0.000 0.494 122 T N 2.599 117.179 114.554 0.044 0.000 3.001 122 T HA 0.213 4.563 4.350 0.000 0.000 0.251 122 T C 0.614 175.343 174.700 0.048 0.000 1.040 122 T CA -0.230 61.896 62.100 0.044 0.000 0.985 122 T CB 0.261 69.151 68.868 0.036 0.000 1.011 122 T HN 0.569 nan 8.240 nan 0.000 0.509 123 R N 0.390 120.920 120.500 0.050 0.000 2.535 123 R HA 0.597 4.937 4.340 0.000 0.000 0.274 123 R C -2.418 173.860 176.300 -0.038 0.000 1.090 123 R CA -0.562 55.551 56.100 0.022 0.000 0.930 123 R CB 2.283 32.589 30.300 0.011 0.000 1.223 123 R HN 0.090 nan 8.270 nan 0.000 0.441 124 V N 3.347 123.212 119.914 -0.080 0.000 2.376 124 V HA 0.403 4.524 4.120 0.000 0.000 0.287 124 V C -0.608 175.360 176.094 -0.209 0.000 1.015 124 V CA -0.556 61.561 62.300 -0.305 0.000 0.834 124 V CB 1.885 33.631 31.823 -0.127 0.000 1.001 124 V HN 0.794 nan 8.190 nan 0.000 0.428 125 T N 4.418 118.764 114.554 -0.346 0.000 2.842 125 T HA 0.364 4.714 4.350 0.000 0.000 0.308 125 T C -0.265 174.159 174.700 -0.460 0.000 1.041 125 T CA -0.351 61.549 62.100 -0.333 0.000 0.964 125 T CB 0.746 69.469 68.868 -0.240 0.000 0.972 125 T HN 0.610 nan 8.240 nan 0.000 0.460 126 N N 2.134 120.570 118.700 -0.440 0.000 2.456 126 N HA 0.552 5.292 4.740 0.000 0.000 0.296 126 N C -1.723 173.540 175.510 -0.411 0.000 1.102 126 N CA -0.457 52.434 53.050 -0.265 0.000 0.924 126 N CB 0.694 39.179 38.487 -0.004 0.000 1.186 126 N HN 0.400 nan 8.380 nan 0.000 0.492 127 Y N 1.648 121.999 120.300 0.085 0.000 2.492 127 Y HA 0.453 5.004 4.550 0.000 0.000 0.346 127 Y C -0.764 175.211 175.900 0.125 0.000 0.997 127 Y CA -0.726 57.379 58.100 0.009 0.000 1.025 127 Y CB 1.229 39.703 38.460 0.024 0.000 1.263 127 Y HN 0.526 nan 8.280 nan 0.000 0.454 128 Y N -1.096 119.293 120.300 0.148 0.000 2.750 128 Y HA 0.434 4.984 4.550 0.000 0.000 0.335 128 Y C -1.305 174.624 175.900 0.049 0.000 1.252 128 Y CA -1.604 56.535 58.100 0.065 0.000 1.064 128 Y CB 0.988 39.470 38.460 0.037 0.000 1.321 128 Y HN 0.477 nan 8.280 nan 0.000 0.451 129 N N 1.942 120.773 118.700 0.219 0.000 2.415 129 N HA 0.066 4.806 4.740 0.000 0.000 0.250 129 N C 0.237 175.880 175.510 0.221 0.000 1.127 129 N CA -0.087 53.038 53.050 0.125 0.000 0.945 129 N CB 1.219 39.775 38.487 0.115 0.000 1.196 129 N HN 0.901 nan 8.380 nan 0.000 0.499 130 L N 4.043 125.296 121.223 0.049 0.000 2.141 130 L HA -0.051 4.289 4.340 0.000 0.000 0.209 130 L C 1.895 178.890 176.870 0.207 0.000 1.094 130 L CA 1.592 56.513 54.840 0.135 0.000 0.763 130 L CB -0.220 41.797 42.059 -0.070 0.000 0.908 130 L HN 0.504 nan 8.230 nan 0.000 0.437 131 Q N -0.241 119.626 119.800 0.111 0.000 2.084 131 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 131 Q C 2.159 178.219 176.000 0.099 0.000 0.978 131 Q CA 1.712 57.567 55.803 0.088 0.000 0.844 131 Q CB -0.327 28.439 28.738 0.046 0.000 0.898 131 Q HN 0.620 nan 8.270 nan 0.000 0.426 132 E N -0.014 120.260 120.200 0.124 0.000 2.077 132 E HA -0.178 4.172 4.350 0.000 0.000 0.193 132 E C 1.656 178.330 176.600 0.124 0.000 0.989 132 E CA 1.242 57.709 56.400 0.110 0.000 0.800 132 E CB -0.462 29.313 29.700 0.124 0.000 0.746 132 E HN 0.408 nan 8.360 nan 0.000 0.452 133 W N 0.720 122.029 121.300 0.014 0.000 2.355 133 W HA -0.084 4.576 4.660 0.000 0.000 0.309 133 W C 1.880 178.330 176.519 -0.115 0.000 1.206 133 W CA 1.969 59.267 57.345 -0.080 0.000 1.284 133 W CB -0.369 29.040 29.460 -0.084 0.000 1.145 133 W HN 0.086 nan 8.180 nan 0.000 0.502 134 I N 0.844 121.429 120.570 0.026 0.000 2.208 134 I HA -0.343 3.827 4.170 0.000 0.000 0.245 134 I C 2.595 178.577 176.117 -0.224 0.000 1.097 134 I CA 1.562 62.756 61.300 -0.177 0.000 1.363 134 I CB -1.075 36.944 38.000 0.032 0.000 1.051 134 I HN 0.123 nan 8.210 nan 0.000 0.413 135 A N 0.133 122.887 122.820 -0.110 0.000 1.902 135 A HA -0.243 4.077 4.320 0.000 0.000 0.217 135 A C 2.261 179.772 177.584 -0.121 0.000 1.181 135 A CA 1.488 53.475 52.037 -0.083 0.000 0.623 135 A CB -0.552 18.431 19.000 -0.028 0.000 0.818 135 A HN 0.479 nan 8.150 nan 0.000 0.443 136 Q N -0.365 119.335 119.800 -0.167 0.000 2.119 136 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 136 Q C 2.087 177.975 176.000 -0.187 0.000 0.972 136 Q CA 1.874 57.592 55.803 -0.142 0.000 0.847 136 Q CB -0.387 28.297 28.738 -0.090 0.000 0.903 136 Q HN 0.749 nan 8.270 nan 0.000 0.433 137 V N -3.343 116.319 119.914 -0.420 0.000 3.129 137 V HA 0.061 4.181 4.120 0.000 0.000 0.259 137 V C 1.473 177.482 176.094 -0.141 0.000 1.116 137 V CA 1.010 63.097 62.300 -0.355 0.000 1.127 137 V CB 0.351 31.646 31.823 -0.881 0.000 0.742 137 V HN 0.036 nan 8.190 nan 0.000 0.474 138 S N -0.276 115.330 115.700 -0.156 0.000 2.605 138 S HA 0.316 4.786 4.470 0.000 0.000 0.217 138 S C 0.959 175.546 174.600 -0.021 0.000 0.958 138 S CA -0.254 57.909 58.200 -0.062 0.000 0.919 138 S CB -0.148 63.007 63.200 -0.075 0.000 0.780 138 S HN 0.600 nan 8.310 nan 0.000 0.507 139 R N 0.000 120.489 120.500 -0.019 0.000 2.786 139 R HA 0.000 4.340 4.340 0.000 0.000 0.208 139 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 139 R CB 0.000 30.300 30.300 0.001 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535