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 2qbb_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.109 175.510 -0.669 0.000 1.280 3 N CA 0.000 52.893 53.050 -0.261 0.000 0.885 3 N CB 0.000 38.414 38.487 -0.121 0.000 1.341 4 Q N 0.122 119.675 119.800 -0.411 0.000 2.293 4 Q HA 0.343 4.683 4.340 0.000 0.000 0.251 4 Q C -1.250 174.603 176.000 -0.246 0.000 0.930 4 Q CA -0.299 55.309 55.803 -0.324 0.000 0.893 4 Q CB 0.561 29.237 28.738 -0.103 0.000 1.215 4 Q HN 0.509 nan 8.270 nan 0.000 0.425 5 Y N 1.840 122.289 120.300 0.249 0.000 2.536 5 Y HA 0.401 4.951 4.550 0.000 0.000 0.347 5 Y C -1.135 174.972 175.900 0.344 0.000 1.000 5 Y CA -1.260 56.989 58.100 0.249 0.000 1.051 5 Y CB 1.636 40.192 38.460 0.160 0.000 1.259 5 Y HN 0.602 nan 8.280 nan 0.000 0.468 6 Y N 0.741 121.208 120.300 0.278 0.000 2.361 6 Y HA 0.758 5.308 4.550 0.000 0.000 0.337 6 Y C -0.682 175.169 175.900 -0.081 0.000 0.965 6 Y CA -0.917 57.161 58.100 -0.036 0.000 1.091 6 Y CB 1.819 40.230 38.460 -0.082 0.000 1.182 6 Y HN 0.686 nan 8.280 nan 0.000 0.450 7 G N 3.835 112.077 108.800 -0.930 0.000 2.487 7 G HA2 0.389 4.349 3.960 0.000 0.000 0.314 7 G HA3 0.389 4.349 3.960 0.000 0.000 0.314 7 G C 0.332 174.644 174.900 -0.980 0.000 1.267 7 G CA -0.114 44.509 45.100 -0.796 0.000 0.937 7 G HN 0.865 nan 8.290 nan 0.000 0.481 8 T N 1.206 115.279 114.554 -0.803 0.000 2.504 8 T HA 0.349 4.699 4.350 0.000 0.000 0.243 8 T C 1.488 176.095 174.700 -0.155 0.000 1.206 8 T CA 0.926 62.801 62.100 -0.375 0.000 1.356 8 T CB -0.953 67.853 68.868 -0.103 0.000 0.910 8 T HN 2.258 nan 8.240 nan 0.000 0.393 9 G N 2.088 110.885 108.800 -0.004 0.000 2.977 9 G HA2 0.129 4.089 3.960 0.000 0.000 0.686 9 G HA3 0.129 4.089 3.960 0.000 0.000 0.686 9 G C -0.448 174.539 174.900 0.146 0.000 1.088 9 G CA -0.333 44.892 45.100 0.209 0.000 0.845 9 G HN 1.159 nan 8.290 nan 0.000 0.565 10 R N 0.633 121.203 120.500 0.116 0.000 2.739 10 R HA 0.824 5.164 4.340 0.000 0.000 0.266 10 R C -0.589 175.668 176.300 -0.070 0.000 1.044 10 R CA -0.955 55.158 56.100 0.021 0.000 0.885 10 R CB 1.204 31.526 30.300 0.037 0.000 1.260 10 R HN 1.710 nan 8.270 nan 0.000 0.477 11 R N 0.390 120.861 120.500 -0.049 0.000 2.725 11 R HA 0.336 4.676 4.340 0.000 0.000 0.254 11 R C -1.436 174.843 176.300 -0.036 0.000 1.076 11 R CA -1.279 54.779 56.100 -0.070 0.000 0.940 11 R CB 1.204 31.437 30.300 -0.113 0.000 1.260 11 R HN 0.734 nan 8.270 nan 0.000 0.466 12 K N 2.387 122.766 120.400 -0.034 0.000 3.619 12 K HA -0.223 4.097 4.320 0.000 0.000 0.275 12 K C -0.174 176.423 176.600 -0.005 0.000 0.993 12 K CA 1.078 57.353 56.287 -0.020 0.000 0.787 12 K CB -1.447 31.039 32.500 -0.023 0.000 1.431 12 K HN 1.320 nan 8.250 nan 0.000 0.451 13 S N -2.143 113.557 115.700 -0.001 0.000 3.477 13 S HA -0.264 4.206 4.470 0.000 0.000 0.357 13 S C -0.091 174.521 174.600 0.020 0.000 1.083 13 S CA 1.233 59.439 58.200 0.010 0.000 1.042 13 S CB -0.954 62.252 63.200 0.010 0.000 0.911 13 S HN 0.655 nan 8.310 nan 0.000 0.490 14 S N 0.536 116.249 115.700 0.021 0.000 2.733 14 S HA 0.719 5.189 4.470 0.000 0.000 0.307 14 S C -0.128 174.497 174.600 0.042 0.000 1.127 14 S CA 0.060 58.283 58.200 0.039 0.000 1.097 14 S CB 1.093 64.320 63.200 0.045 0.000 1.003 14 S HN 1.393 nan 8.310 nan 0.000 0.477 15 A N 3.860 126.710 122.820 0.049 0.000 2.260 15 A HA 0.847 5.167 4.320 0.000 0.000 0.314 15 A C 0.241 177.859 177.584 0.057 0.000 1.257 15 A CA -0.465 51.604 52.037 0.052 0.000 0.871 15 A CB 0.608 19.639 19.000 0.052 0.000 1.166 15 A HN 1.033 nan 8.150 nan 0.000 0.522 16 A N 3.058 125.910 122.820 0.054 0.000 2.311 16 A HA 0.878 5.198 4.320 0.000 0.000 0.334 16 A C -0.023 177.569 177.584 0.013 0.000 1.139 16 A CA -0.846 51.214 52.037 0.039 0.000 0.830 16 A CB 0.972 20.003 19.000 0.051 0.000 1.234 16 A HN 0.809 nan 8.150 nan 0.000 0.483 17 R N 0.940 121.433 120.500 -0.012 0.000 2.575 17 R HA 0.482 4.822 4.340 0.000 0.000 0.292 17 R C -1.579 174.624 176.300 -0.163 0.000 1.246 17 R CA -0.422 55.674 56.100 -0.006 0.000 0.973 17 R CB 1.543 31.918 30.300 0.125 0.000 1.187 17 R HN 0.431 nan 8.270 nan 0.000 0.478 18 V N 2.270 122.011 119.914 -0.288 0.000 2.732 18 V HA 0.531 4.651 4.120 0.000 0.000 0.310 18 V C -0.431 175.492 176.094 -0.285 0.000 1.053 18 V CA -0.717 61.464 62.300 -0.198 0.000 0.957 18 V CB 1.538 33.295 31.823 -0.111 0.000 1.018 18 V HN 0.507 nan 8.190 nan 0.000 0.452 19 F N 2.886 122.946 119.950 0.183 0.000 2.564 19 F HA 0.512 5.039 4.527 0.000 0.000 0.361 19 F C -0.012 175.881 175.800 0.156 0.000 1.161 19 F CA -0.723 57.414 58.000 0.228 0.000 1.198 19 F CB 0.841 40.019 39.000 0.296 0.000 1.424 19 F HN 0.213 nan 8.300 nan 0.000 0.517 20 I N 3.114 123.849 120.570 0.276 0.000 2.752 20 I HA -0.031 4.139 4.170 0.000 0.000 0.286 20 I C 0.195 176.407 176.117 0.159 0.000 1.180 20 I CA 0.530 61.956 61.300 0.211 0.000 1.404 20 I CB -0.104 38.038 38.000 0.237 0.000 1.389 20 I HN 0.387 nan 8.210 nan 0.000 0.549 21 K N 8.353 128.794 120.400 0.068 0.000 2.477 21 K HA 0.502 4.822 4.320 0.000 0.000 0.255 21 K C -2.444 174.134 176.600 -0.036 0.000 0.952 21 K CA -1.727 54.542 56.287 -0.030 0.000 0.826 21 K CB 2.516 35.006 32.500 -0.017 0.000 1.331 21 K HN 0.161 nan 8.250 nan 0.000 0.437 22 P HA 0.056 nan 4.420 nan 0.000 0.235 22 P C -0.284 177.001 177.300 -0.025 0.000 1.720 22 P CA 0.116 63.196 63.100 -0.034 0.000 1.003 22 P CB -0.383 31.317 31.700 -0.001 0.000 1.968 23 G N 2.778 111.565 108.800 -0.021 0.000 4.637 23 G HA2 0.066 4.026 3.960 0.000 0.000 0.308 23 G HA3 0.066 4.026 3.960 0.000 0.000 0.308 23 G C 0.980 175.875 174.900 -0.008 0.000 1.377 23 G CA -0.204 44.889 45.100 -0.013 0.000 1.176 23 G HN 0.444 nan 8.290 nan 0.000 0.601 24 N N 0.059 118.751 118.700 -0.013 0.000 3.132 24 N HA -0.316 4.424 4.740 0.000 0.000 0.214 24 N C 1.081 176.585 175.510 -0.010 0.000 0.172 24 N CA 2.553 55.597 53.050 -0.010 0.000 3.604 24 N CB -1.410 37.075 38.487 -0.003 0.000 1.030 24 N HN 1.333 nan 8.380 nan 0.000 0.289 25 G N 1.014 109.814 108.800 0.000 0.000 5.005 25 G HA2 0.237 4.197 3.960 0.000 0.000 0.222 25 G HA3 0.237 4.197 3.960 0.000 0.000 0.222 25 G C -0.638 174.275 174.900 0.021 0.000 1.437 25 G CA 0.030 45.134 45.100 0.006 0.000 0.894 25 G HN 0.586 nan 8.290 nan 0.000 0.394 26 K N 0.247 120.664 120.400 0.027 0.000 2.154 26 K HA 0.718 5.038 4.320 0.000 0.000 0.264 26 K C -0.619 176.016 176.600 0.059 0.000 1.008 26 K CA -0.441 55.869 56.287 0.040 0.000 0.937 26 K CB 0.891 33.413 32.500 0.038 0.000 1.002 26 K HN 0.077 nan 8.250 nan 0.000 0.469 27 I N 2.882 123.490 120.570 0.064 0.000 2.468 27 I HA 0.167 4.337 4.170 0.000 0.000 0.284 27 I C -1.250 174.910 176.117 0.071 0.000 1.038 27 I CA -0.469 60.876 61.300 0.074 0.000 1.083 27 I CB 2.000 40.044 38.000 0.073 0.000 1.223 27 I HN 0.159 nan 8.210 nan 0.000 0.443 28 V N 7.311 127.280 119.914 0.092 0.000 2.320 28 V HA 0.425 4.545 4.120 0.000 0.000 0.268 28 V C 0.126 176.202 176.094 -0.031 0.000 1.021 28 V CA -0.433 61.914 62.300 0.078 0.000 0.813 28 V CB 0.545 32.490 31.823 0.205 0.000 1.054 28 V HN 0.476 nan 8.190 nan 0.000 0.444 29 I N 3.056 123.561 120.570 -0.109 0.000 2.371 29 I HA 0.285 4.455 4.170 0.000 0.000 0.290 29 I C 1.042 176.931 176.117 -0.379 0.000 1.028 29 I CA -0.097 61.058 61.300 -0.241 0.000 1.345 29 I CB 0.305 38.162 38.000 -0.238 0.000 1.407 29 I HN 0.685 nan 8.210 nan 0.000 0.501 30 N N 5.700 124.156 118.700 -0.405 0.000 2.708 30 N HA -0.254 4.486 4.740 0.000 0.000 0.251 30 N C -0.354 175.006 175.510 -0.250 0.000 1.017 30 N CA 0.379 53.204 53.050 -0.374 0.000 0.742 30 N CB -0.619 37.539 38.487 -0.548 0.000 0.943 30 N HN 0.711 nan 8.380 nan 0.000 0.539 31 Q N -3.255 116.463 119.800 -0.138 0.000 2.502 31 Q HA -0.240 4.100 4.340 0.000 0.000 0.273 31 Q C -0.396 175.575 176.000 -0.047 0.000 1.127 31 Q CA 1.081 56.878 55.803 -0.010 0.000 0.952 31 Q CB -0.792 27.950 28.738 0.007 0.000 1.333 31 Q HN 0.560 nan 8.270 nan 0.000 0.494 32 R N -0.463 119.982 120.500 -0.092 0.000 2.905 32 R HA 0.647 4.987 4.340 0.000 0.000 0.260 32 R C -0.358 175.924 176.300 -0.031 0.000 1.086 32 R CA -0.541 55.517 56.100 -0.070 0.000 0.978 32 R CB 1.632 31.860 30.300 -0.120 0.000 1.215 32 R HN 0.067 nan 8.270 nan 0.000 0.480 33 S N 0.233 115.931 115.700 -0.003 0.000 2.632 33 S HA 0.089 4.559 4.470 0.000 0.000 0.267 33 S C 1.073 175.692 174.600 0.031 0.000 1.276 33 S CA -0.576 57.637 58.200 0.021 0.000 0.998 33 S CB 0.810 64.027 63.200 0.029 0.000 0.953 33 S HN 0.511 nan 8.310 nan 0.000 0.547 34 L N 2.881 124.135 121.223 0.052 0.000 1.944 34 L HA 0.007 4.347 4.340 0.000 0.000 0.218 34 L C 1.506 178.442 176.870 0.109 0.000 1.075 34 L CA 2.121 57.012 54.840 0.086 0.000 0.767 34 L CB -1.283 40.829 42.059 0.090 0.000 0.890 34 L HN 0.804 nan 8.230 nan 0.000 0.434 35 E N -0.552 119.704 120.200 0.092 0.000 2.322 35 E HA -0.035 4.315 4.350 0.000 0.000 0.195 35 E C 1.301 177.948 176.600 0.079 0.000 1.198 35 E CA 0.162 56.620 56.400 0.096 0.000 1.132 35 E CB 0.039 29.782 29.700 0.072 0.000 1.213 35 E HN 0.533 nan 8.360 nan 0.000 0.450 36 Q N -1.312 118.532 119.800 0.073 0.000 2.581 36 Q HA 0.114 4.454 4.340 0.000 0.000 0.222 36 Q C 0.943 176.988 176.000 0.076 0.000 0.904 36 Q CA 0.445 56.285 55.803 0.061 0.000 0.923 36 Q CB -0.099 28.665 28.738 0.044 0.000 1.117 36 Q HN 0.398 nan 8.270 nan 0.000 0.618 37 Y N -0.880 119.321 120.300 -0.166 0.000 2.475 37 Y HA 0.154 4.704 4.550 0.000 0.000 0.289 37 Y C 0.424 176.115 175.900 -0.348 0.000 1.121 37 Y CA 0.804 58.696 58.100 -0.347 0.000 1.257 37 Y CB 0.442 38.541 38.460 -0.602 0.000 1.026 37 Y HN 0.127 nan 8.280 nan 0.000 0.555 38 F N -1.091 118.893 119.950 0.056 0.000 2.825 38 F HA 0.334 4.861 4.527 0.000 0.000 0.322 38 F C 1.409 177.210 175.800 0.003 0.000 1.127 38 F CA -0.507 57.483 58.000 -0.017 0.000 1.164 38 F CB 0.052 39.059 39.000 0.012 0.000 1.101 38 F HN -0.125 nan 8.300 nan 0.000 0.529 39 G N 0.594 109.493 108.800 0.165 0.000 2.464 39 G HA2 0.021 3.981 3.960 0.000 0.000 0.231 39 G HA3 0.021 3.981 3.960 0.000 0.000 0.231 39 G C 0.572 175.521 174.900 0.081 0.000 1.267 39 G CA -0.065 45.099 45.100 0.107 0.000 0.863 39 G HN 0.540 nan 8.290 nan 0.000 0.559 40 R N -0.114 120.422 120.500 0.061 0.000 3.387 40 R HA -0.189 4.151 4.340 0.000 0.000 0.254 40 R C -0.293 176.028 176.300 0.035 0.000 1.006 40 R CA 1.579 57.703 56.100 0.041 0.000 0.677 40 R CB -1.314 29.004 30.300 0.031 0.000 1.063 40 R HN 0.777 nan 8.270 nan 0.000 0.453 41 E N -1.874 118.350 120.200 0.040 0.000 2.343 41 E HA 0.064 4.414 4.350 0.000 0.000 0.278 41 E C -0.085 176.509 176.600 -0.011 0.000 0.910 41 E CA -0.425 55.984 56.400 0.015 0.000 0.757 41 E CB 1.778 31.497 29.700 0.031 0.000 1.218 41 E HN 0.059 nan 8.360 nan 0.000 0.435 42 T N 1.035 115.567 114.554 -0.037 0.000 3.320 42 T HA -0.040 4.310 4.350 0.000 0.000 0.262 42 T C 1.033 175.670 174.700 -0.105 0.000 1.187 42 T CA 1.306 63.374 62.100 -0.053 0.000 1.038 42 T CB -0.310 68.528 68.868 -0.051 0.000 0.939 42 T HN 0.513 nan 8.240 nan 0.000 0.550 43 A N 2.269 124.993 122.820 -0.160 0.000 1.862 43 A HA 0.096 4.416 4.320 0.000 0.000 0.211 43 A C 2.239 179.644 177.584 -0.298 0.000 1.220 43 A CA 0.773 52.587 52.037 -0.371 0.000 0.616 43 A CB -0.398 18.166 19.000 -0.727 0.000 0.878 43 A HN 0.696 nan 8.150 nan 0.000 0.453 44 R N 0.336 120.788 120.500 -0.080 0.000 2.355 44 R HA -0.139 4.201 4.340 0.000 0.000 0.219 44 R C 1.475 177.807 176.300 0.053 0.000 1.107 44 R CA 1.585 57.749 56.100 0.106 0.000 1.021 44 R CB -0.649 29.779 30.300 0.213 0.000 0.852 44 R HN 0.528 nan 8.270 nan 0.000 0.475 45 M N 1.171 120.771 119.600 0.001 0.000 2.248 45 M HA -0.004 4.476 4.480 0.000 0.000 0.265 45 M C 2.448 178.761 176.300 0.021 0.000 1.079 45 M CA 1.226 56.535 55.300 0.015 0.000 1.150 45 M CB -1.326 31.276 32.600 0.003 0.000 1.366 45 M HN 0.155 nan 8.290 nan 0.000 0.433 46 V N 0.784 120.689 119.914 -0.015 0.000 2.490 46 V HA -0.121 3.999 4.120 0.000 0.000 0.250 46 V C 2.482 178.613 176.094 0.062 0.000 1.061 46 V CA 1.752 64.058 62.300 0.011 0.000 1.064 46 V CB -1.686 30.105 31.823 -0.055 0.000 0.670 46 V HN 0.363 nan 8.190 nan 0.000 0.461 47 V N -0.542 119.400 119.914 0.046 0.000 2.809 47 V HA -0.004 4.116 4.120 0.000 0.000 0.256 47 V C 2.584 178.728 176.094 0.085 0.000 1.080 47 V CA 1.844 64.198 62.300 0.090 0.000 1.102 47 V CB -1.050 30.860 31.823 0.145 0.000 0.705 47 V HN 0.505 nan 8.190 nan 0.000 0.475 48 R N -0.160 120.384 120.500 0.072 0.000 2.246 48 R HA 0.116 4.456 4.340 0.000 0.000 0.199 48 R C 2.407 178.733 176.300 0.042 0.000 0.984 48 R CA 0.799 56.930 56.100 0.052 0.000 1.015 48 R CB -0.299 30.030 30.300 0.048 0.000 0.930 48 R HN 0.610 nan 8.270 nan 0.000 0.475 49 Q N 1.163 121.017 119.800 0.089 0.000 2.077 49 Q HA -0.146 4.194 4.340 0.000 0.000 0.206 49 Q C -0.814 175.153 176.000 -0.055 0.000 0.989 49 Q CA 1.476 57.356 55.803 0.128 0.000 0.853 49 Q CB -0.995 27.963 28.738 0.367 0.000 0.907 49 Q HN 0.320 nan 8.270 nan 0.000 0.418 50 P HA -0.094 nan 4.420 nan 0.000 0.244 50 P C 0.609 177.784 177.300 -0.208 0.000 1.211 50 P CA 1.128 64.023 63.100 -0.342 0.000 0.760 50 P CB 0.019 31.618 31.700 -0.168 0.000 0.961 51 L N -1.103 120.050 121.223 -0.117 0.000 2.641 51 L HA 0.190 4.530 4.340 0.000 0.000 0.207 51 L C 2.167 179.000 176.870 -0.063 0.000 1.049 51 L CA 0.120 54.913 54.840 -0.078 0.000 0.866 51 L CB -0.790 41.248 42.059 -0.035 0.000 1.264 51 L HN -0.256 nan 8.230 nan 0.000 0.483 52 E N 1.206 121.382 120.200 -0.039 0.000 2.455 52 E HA -0.147 4.203 4.350 0.000 0.000 0.202 52 E C 1.838 178.420 176.600 -0.031 0.000 1.045 52 E CA 0.876 57.266 56.400 -0.018 0.000 0.872 52 E CB 0.214 29.921 29.700 0.011 0.000 0.792 52 E HN 0.327 nan 8.360 nan 0.000 0.542 53 L N 0.295 121.473 121.223 -0.075 0.000 2.537 53 L HA 0.036 4.376 4.340 0.000 0.000 0.224 53 L C 1.728 178.550 176.870 -0.080 0.000 1.065 53 L CA 0.740 55.530 54.840 -0.083 0.000 0.860 53 L CB 0.319 42.286 42.059 -0.154 0.000 1.086 53 L HN -0.007 nan 8.230 nan 0.000 0.482 54 V N -3.047 116.812 119.914 -0.092 0.000 3.528 54 V HA 0.346 4.466 4.120 0.000 0.000 0.294 54 V C -0.621 175.446 176.094 -0.045 0.000 1.404 54 V CA -0.638 61.622 62.300 -0.067 0.000 1.065 54 V CB -0.205 31.569 31.823 -0.083 0.000 0.904 54 V HN 0.396 nan 8.190 nan 0.000 0.435 55 D N 0.902 121.276 120.400 -0.042 0.000 9.995 55 D HA -0.113 4.527 4.640 0.000 0.000 0.302 55 D C -0.573 175.704 176.300 -0.039 0.000 2.824 55 D CA 1.353 55.335 54.000 -0.029 0.000 2.571 55 D CB -0.690 40.101 40.800 -0.015 0.000 1.084 55 D HN 0.757 nan 8.370 nan 0.000 0.817 56 M N -1.683 117.899 119.600 -0.030 0.000 3.814 56 M HA 0.640 5.120 4.480 0.000 0.000 0.394 56 M C 0.590 176.880 176.300 -0.016 0.000 1.782 56 M CA -0.310 54.971 55.300 -0.033 0.000 0.824 56 M CB 1.076 33.653 32.600 -0.038 0.000 2.614 56 M HN 0.416 nan 8.290 nan 0.000 0.463 57 V N -1.213 118.695 119.914 -0.011 0.000 0.497 57 V HA -0.282 3.839 4.120 0.000 0.000 0.072 57 V C 0.635 176.728 176.094 -0.002 0.000 2.746 57 V CA 2.262 64.562 62.300 -0.000 0.000 3.772 57 V CB -2.105 29.721 31.823 0.005 0.000 1.136 57 V HN 1.044 nan 8.190 nan 0.000 1.139 58 E N -1.513 118.683 120.200 -0.007 0.000 2.846 58 E HA 0.274 4.624 4.350 0.000 0.000 0.211 58 E C 0.937 177.532 176.600 -0.009 0.000 0.975 58 E CA -0.043 56.354 56.400 -0.004 0.000 1.211 58 E CB 0.724 30.424 29.700 0.000 0.000 1.052 58 E HN 0.655 nan 8.360 nan 0.000 0.487 59 K N 0.683 121.070 120.400 -0.023 0.000 2.493 59 K HA 0.338 4.658 4.320 0.000 0.000 0.201 59 K C 0.876 177.438 176.600 -0.064 0.000 1.355 59 K CA 0.454 56.718 56.287 -0.038 0.000 0.953 59 K CB 1.417 33.884 32.500 -0.055 0.000 1.316 59 K HN 0.134 nan 8.250 nan 0.000 0.522 60 L N -0.873 120.311 121.223 -0.064 0.000 3.075 60 L HA 0.411 4.751 4.340 0.000 0.000 0.274 60 L C -2.135 174.715 176.870 -0.033 0.000 1.006 60 L CA -1.103 53.698 54.840 -0.065 0.000 0.972 60 L CB 1.413 43.391 42.059 -0.134 0.000 1.515 60 L HN -0.070 nan 8.230 nan 0.000 0.402 61 D N 0.904 121.298 120.400 -0.010 0.000 2.723 61 D HA 0.778 5.418 4.640 0.000 0.000 0.247 61 D C -1.003 175.331 176.300 0.057 0.000 1.134 61 D CA -0.398 53.616 54.000 0.024 0.000 1.099 61 D CB 1.917 42.736 40.800 0.032 0.000 1.287 61 D HN 0.853 nan 8.370 nan 0.000 0.634 62 L N -3.936 117.350 121.223 0.104 0.000 2.869 62 L HA 0.448 4.788 4.340 0.000 0.000 0.265 62 L C -1.883 175.152 176.870 0.275 0.000 1.011 62 L CA -0.983 53.963 54.840 0.177 0.000 0.913 62 L CB 0.710 42.849 42.059 0.133 0.000 1.490 62 L HN 0.580 nan 8.230 nan 0.000 0.410 63 Y N 2.184 122.613 120.300 0.215 0.000 2.464 63 Y HA 0.710 5.260 4.550 0.000 0.000 0.326 63 Y C -0.587 175.466 175.900 0.255 0.000 0.969 63 Y CA -1.139 57.105 58.100 0.240 0.000 1.270 63 Y CB 0.761 39.402 38.460 0.301 0.000 1.103 63 Y HN 0.510 nan 8.280 nan 0.000 0.491 64 I N 4.302 124.811 120.570 -0.102 0.000 2.499 64 I HA 0.550 4.720 4.170 0.000 0.000 0.296 64 I C -0.062 175.847 176.117 -0.346 0.000 0.992 64 I CA -0.073 61.131 61.300 -0.161 0.000 1.297 64 I CB 1.598 39.559 38.000 -0.065 0.000 1.410 64 I HN 0.511 nan 8.210 nan 0.000 0.507 65 T N 4.464 118.885 114.554 -0.221 0.000 3.578 65 T HA 0.445 4.795 4.350 0.000 0.000 0.329 65 T C -1.129 173.519 174.700 -0.086 0.000 0.913 65 T CA -0.422 61.553 62.100 -0.207 0.000 1.029 65 T CB 1.153 69.907 68.868 -0.190 0.000 1.045 65 T HN 0.492 nan 8.240 nan 0.000 0.460 66 V N 3.301 123.172 119.914 -0.072 0.000 2.914 66 V HA 0.969 5.089 4.120 0.000 0.000 0.314 66 V C -1.882 174.228 176.094 0.027 0.000 1.084 66 V CA -0.716 61.591 62.300 0.012 0.000 0.963 66 V CB 2.222 34.094 31.823 0.082 0.000 1.025 66 V HN 0.783 nan 8.190 nan 0.000 0.432 67 K N 2.687 123.118 120.400 0.052 0.000 2.536 67 K HA 0.881 5.201 4.320 0.000 0.000 0.269 67 K C -0.340 176.298 176.600 0.063 0.000 0.965 67 K CA 0.059 56.380 56.287 0.056 0.000 0.860 67 K CB 1.622 34.143 32.500 0.034 0.000 1.423 67 K HN 1.736 nan 8.250 nan 0.000 0.438 68 G N 0.107 108.944 108.800 0.062 0.000 2.854 68 G HA2 0.318 4.278 3.960 0.000 0.000 0.686 68 G HA3 0.318 4.278 3.960 0.000 0.000 0.686 68 G C 0.346 175.281 174.900 0.058 0.000 1.202 68 G CA 0.189 45.321 45.100 0.052 0.000 0.878 68 G HN 1.444 nan 8.290 nan 0.000 0.583 69 G N 0.352 109.180 108.800 0.046 0.000 2.418 69 G HA2 0.599 4.559 3.960 0.000 0.000 0.206 69 G HA3 0.599 4.559 3.960 0.000 0.000 0.206 69 G C 0.890 175.815 174.900 0.042 0.000 1.202 69 G CA 0.864 45.989 45.100 0.040 0.000 1.061 69 G HN 2.826 nan 8.290 nan 0.000 0.563 70 G N -1.981 106.843 108.800 0.041 0.000 3.086 70 G HA2 0.694 4.654 3.960 0.000 0.000 0.282 70 G HA3 0.694 4.654 3.960 0.000 0.000 0.282 70 G C 0.862 175.790 174.900 0.046 0.000 1.343 70 G CA 0.300 45.418 45.100 0.031 0.000 0.895 70 G HN 0.918 nan 8.290 nan 0.000 0.557 71 I N 1.049 121.632 120.570 0.021 0.000 2.052 71 I HA -0.189 3.981 4.170 0.000 0.000 0.235 71 I C 3.205 179.286 176.117 -0.060 0.000 1.046 71 I CA 2.649 63.970 61.300 0.036 0.000 1.308 71 I CB -0.617 37.375 38.000 -0.013 0.000 1.031 71 I HN 0.534 nan 8.210 nan 0.000 0.395 72 S N 0.463 116.106 115.700 -0.096 0.000 2.400 72 S HA -0.137 4.333 4.470 0.000 0.000 0.232 72 S C 2.223 176.770 174.600 -0.088 0.000 1.025 72 S CA 1.103 59.224 58.200 -0.133 0.000 0.993 72 S CB -1.605 61.537 63.200 -0.096 0.000 0.808 72 S HN 0.503 nan 8.310 nan 0.000 0.478 73 G N 1.058 109.840 108.800 -0.030 0.000 2.433 73 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 73 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 73 G C 1.492 176.417 174.900 0.042 0.000 1.186 73 G CA 0.923 46.022 45.100 -0.001 0.000 0.779 73 G HN 0.497 nan 8.290 nan 0.000 0.543 74 Q N 0.513 120.385 119.800 0.119 0.000 2.014 74 Q HA -0.007 4.333 4.340 0.000 0.000 0.207 74 Q C 2.952 179.101 176.000 0.247 0.000 0.993 74 Q CA 2.122 58.083 55.803 0.263 0.000 0.850 74 Q CB -0.757 28.280 28.738 0.499 0.000 0.916 74 Q HN 0.414 nan 8.270 nan 0.000 0.417 75 A N 0.002 122.855 122.820 0.055 0.000 1.869 75 A HA -0.230 4.090 4.320 0.000 0.000 0.218 75 A C 2.305 179.853 177.584 -0.061 0.000 1.203 75 A CA 2.199 54.086 52.037 -0.251 0.000 0.638 75 A CB -1.678 16.854 19.000 -0.781 0.000 0.831 75 A HN 0.542 nan 8.150 nan 0.000 0.450 76 G N -0.874 107.881 108.800 -0.075 0.000 2.440 76 G HA2 -0.049 3.911 3.960 0.000 0.000 0.218 76 G HA3 -0.049 3.911 3.960 0.000 0.000 0.218 76 G C 1.778 176.689 174.900 0.019 0.000 1.154 76 G CA 1.820 46.898 45.100 -0.037 0.000 0.767 76 G HN 0.951 nan 8.290 nan 0.000 0.552 77 A N 0.864 123.706 122.820 0.036 0.000 1.883 77 A HA -0.020 4.300 4.320 0.000 0.000 0.217 77 A C 2.421 180.071 177.584 0.110 0.000 1.186 77 A CA 1.471 53.547 52.037 0.065 0.000 0.624 77 A CB -0.413 18.628 19.000 0.068 0.000 0.822 77 A HN 0.396 nan 8.150 nan 0.000 0.444 78 I N -1.018 119.624 120.570 0.120 0.000 2.208 78 I HA -0.287 3.883 4.170 0.000 0.000 0.245 78 I C 2.694 178.874 176.117 0.106 0.000 1.097 78 I CA 1.740 63.109 61.300 0.116 0.000 1.363 78 I CB -0.383 37.726 38.000 0.181 0.000 1.051 78 I HN 0.362 nan 8.210 nan 0.000 0.413 79 R N -0.118 120.455 120.500 0.122 0.000 2.170 79 R HA -0.256 4.084 4.340 0.000 0.000 0.242 79 R C 2.315 178.729 176.300 0.189 0.000 1.145 79 R CA 1.713 57.905 56.100 0.153 0.000 0.984 79 R CB -0.253 30.151 30.300 0.174 0.000 0.869 79 R HN 0.417 nan 8.270 nan 0.000 0.455 80 H N -1.036 118.063 119.070 0.048 0.000 2.294 80 H HA 0.077 4.633 4.556 0.000 0.000 0.306 80 H C 1.869 177.182 175.328 -0.025 0.000 1.065 80 H CA 1.907 57.971 56.048 0.027 0.000 1.343 80 H CB -0.576 29.189 29.762 0.006 0.000 1.396 80 H HN 0.293 nan 8.280 nan 0.000 0.506 81 G N 0.687 109.482 108.800 -0.007 0.000 2.469 81 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 81 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 81 G C 1.771 176.570 174.900 -0.168 0.000 1.136 81 G CA 1.193 46.195 45.100 -0.163 0.000 0.759 81 G HN 0.417 nan 8.290 nan 0.000 0.562 82 I N 0.116 120.640 120.570 -0.077 0.000 2.072 82 I HA -0.191 3.979 4.170 0.000 0.000 0.235 82 I C 2.963 179.027 176.117 -0.088 0.000 1.058 82 I CA 1.747 63.011 61.300 -0.060 0.000 1.320 82 I CB -0.763 37.231 38.000 -0.011 0.000 1.047 82 I HN 0.201 nan 8.210 nan 0.000 0.397 83 T N 0.743 115.247 114.554 -0.083 0.000 2.778 83 T HA -0.188 4.162 4.350 0.000 0.000 0.269 83 T C 2.043 176.657 174.700 -0.143 0.000 1.050 83 T CA 1.477 63.508 62.100 -0.115 0.000 1.137 83 T CB -0.135 68.693 68.868 -0.067 0.000 0.860 83 T HN 0.204 nan 8.240 nan 0.000 0.468 84 R N 0.295 120.674 120.500 -0.202 0.000 2.073 84 R HA 0.105 4.445 4.340 0.000 0.000 0.229 84 R C 2.788 178.983 176.300 -0.175 0.000 1.120 84 R CA 1.265 57.226 56.100 -0.231 0.000 0.967 84 R CB -0.758 29.345 30.300 -0.329 0.000 0.862 84 R HN 0.464 nan 8.270 nan 0.000 0.436 85 A N 1.249 123.970 122.820 -0.165 0.000 1.972 85 A HA -0.128 4.192 4.320 0.000 0.000 0.219 85 A C 2.024 179.557 177.584 -0.085 0.000 1.169 85 A CA 1.015 52.990 52.037 -0.103 0.000 0.635 85 A CB -0.364 18.604 19.000 -0.052 0.000 0.810 85 A HN 0.094 nan 8.150 nan 0.000 0.446 86 L N -0.326 120.850 121.223 -0.078 0.000 2.263 86 L HA -0.216 4.124 4.340 0.000 0.000 0.216 86 L C 2.565 179.393 176.870 -0.071 0.000 1.111 86 L CA 1.938 56.746 54.840 -0.054 0.000 0.773 86 L CB -0.838 41.181 42.059 -0.066 0.000 0.906 86 L HN 0.647 nan 8.230 nan 0.000 0.439 87 M N -0.650 118.883 119.600 -0.113 0.000 2.319 87 M HA -0.153 4.327 4.480 0.000 0.000 0.265 87 M C 1.657 177.841 176.300 -0.193 0.000 1.068 87 M CA 1.610 56.837 55.300 -0.121 0.000 1.118 87 M CB -0.586 31.952 32.600 -0.103 0.000 1.395 87 M HN 0.354 nan 8.290 nan 0.000 0.435 88 E N -0.986 119.032 120.200 -0.302 0.000 2.347 88 E HA -0.173 4.177 4.350 0.000 0.000 0.196 88 E C 1.430 177.454 176.600 -0.960 0.000 1.008 88 E CA 1.037 57.122 56.400 -0.524 0.000 0.852 88 E CB -0.216 29.186 29.700 -0.495 0.000 0.783 88 E HN 0.692 nan 8.360 nan 0.000 0.505 89 Y N 0.512 120.294 120.300 -0.863 0.000 2.464 89 Y HA 0.108 4.658 4.550 0.000 0.000 0.288 89 Y C 0.044 175.818 175.900 -0.210 0.000 1.133 89 Y CA 0.531 58.306 58.100 -0.541 0.000 1.223 89 Y CB 1.143 39.481 38.460 -0.203 0.000 1.187 89 Y HN -0.222 nan 8.280 nan 0.000 0.539 90 D N 0.188 120.525 120.400 -0.104 0.000 2.319 90 D HA 0.109 4.749 4.640 0.000 0.000 0.237 90 D C -0.225 176.032 176.300 -0.071 0.000 1.353 90 D CA -0.061 53.873 54.000 -0.111 0.000 0.992 90 D CB 0.765 41.561 40.800 -0.007 0.000 1.368 90 D HN 0.165 nan 8.370 nan 0.000 0.564 91 E N 0.853 120.998 120.200 -0.091 0.000 2.516 91 E HA -0.001 4.349 4.350 0.000 0.000 0.199 91 E C 0.536 177.107 176.600 -0.048 0.000 1.069 91 E CA 0.311 56.670 56.400 -0.068 0.000 0.876 91 E CB 0.424 30.084 29.700 -0.067 0.000 0.843 91 E HN 0.169 nan 8.360 nan 0.000 0.530 92 S N 0.061 115.734 115.700 -0.044 0.000 2.554 92 S HA 0.037 4.507 4.470 0.000 0.000 0.226 92 S C 1.196 175.783 174.600 -0.021 0.000 0.980 92 S CA -0.163 58.019 58.200 -0.031 0.000 0.939 92 S CB 0.257 63.438 63.200 -0.032 0.000 0.832 92 S HN 0.153 nan 8.310 nan 0.000 0.486 93 L N -1.531 119.680 121.223 -0.021 0.000 2.701 93 L HA 0.524 4.864 4.340 0.000 0.000 0.238 93 L C 1.567 178.421 176.870 -0.027 0.000 1.106 93 L CA 0.498 55.328 54.840 -0.017 0.000 0.898 93 L CB -0.561 41.494 42.059 -0.006 0.000 1.188 93 L HN -0.085 nan 8.230 nan 0.000 0.508 94 R N 0.506 120.988 120.500 -0.030 0.000 2.193 94 R HA -0.113 4.227 4.340 0.000 0.000 0.229 94 R C 2.314 178.610 176.300 -0.007 0.000 1.110 94 R CA 1.184 57.266 56.100 -0.030 0.000 0.988 94 R CB -0.304 29.977 30.300 -0.032 0.000 0.871 94 R HN 0.618 nan 8.270 nan 0.000 0.458 95 S N 0.949 116.647 115.700 -0.005 0.000 2.372 95 S HA -0.194 4.276 4.470 0.000 0.000 0.227 95 S C 1.676 176.288 174.600 0.020 0.000 1.044 95 S CA 1.457 59.661 58.200 0.007 0.000 1.050 95 S CB 0.004 63.205 63.200 0.003 0.000 0.901 95 S HN 0.263 nan 8.310 nan 0.000 0.447 96 E N 0.995 121.202 120.200 0.010 0.000 2.152 96 E HA 0.035 4.385 4.350 0.000 0.000 0.192 96 E C 2.146 178.774 176.600 0.047 0.000 0.983 96 E CA 0.723 57.136 56.400 0.021 0.000 0.818 96 E CB -0.419 29.281 29.700 0.001 0.000 0.758 96 E HN 0.618 nan 8.360 nan 0.000 0.467 97 L N 0.221 121.451 121.223 0.012 0.000 2.056 97 L HA -0.065 4.275 4.340 0.000 0.000 0.207 97 L C 2.748 179.767 176.870 0.248 0.000 1.078 97 L CA 1.166 56.024 54.840 0.029 0.000 0.749 97 L CB -0.608 41.391 42.059 -0.101 0.000 0.901 97 L HN 0.048 nan 8.230 nan 0.000 0.433 98 R N 2.093 122.675 120.500 0.136 0.000 2.088 98 R HA -0.230 4.110 4.340 0.000 0.000 0.232 98 R C 2.420 178.792 176.300 0.120 0.000 1.136 98 R CA 2.331 58.506 56.100 0.125 0.000 0.926 98 R CB -0.262 30.078 30.300 0.066 0.000 0.837 98 R HN 0.400 nan 8.270 nan 0.000 0.429 99 K N -0.159 120.295 120.400 0.090 0.000 2.160 99 K HA -0.100 4.220 4.320 0.000 0.000 0.206 99 K C 1.568 178.222 176.600 0.089 0.000 1.047 99 K CA 1.763 58.092 56.287 0.069 0.000 0.930 99 K CB -0.337 32.194 32.500 0.053 0.000 0.720 99 K HN 0.280 nan 8.250 nan 0.000 0.450 100 A N 1.201 124.125 122.820 0.173 0.000 2.291 100 A HA 0.345 4.665 4.320 0.000 0.000 0.220 100 A C 0.890 178.531 177.584 0.095 0.000 1.262 100 A CA 0.121 52.297 52.037 0.232 0.000 0.867 100 A CB -0.887 18.367 19.000 0.422 0.000 0.888 100 A HN 0.568 nan 8.150 nan 0.000 0.487 101 G N -1.584 107.228 108.800 0.020 0.000 2.438 101 G HA2 -0.219 3.741 3.960 0.000 0.000 0.272 101 G HA3 -0.219 3.741 3.960 0.000 0.000 0.272 101 G C -0.049 174.558 174.900 -0.488 0.000 0.991 101 G CA 0.401 45.388 45.100 -0.188 0.000 1.348 101 G HN 0.513 nan 8.290 nan 0.000 0.483 102 F N -0.428 119.543 119.950 0.036 0.000 1.827 102 F HA 0.090 4.617 4.527 0.000 0.000 0.264 102 F C 2.435 178.304 175.800 0.116 0.000 1.109 102 F CA 0.679 58.717 58.000 0.062 0.000 1.264 102 F CB -0.573 38.444 39.000 0.027 0.000 1.648 102 F HN 0.532 nan 8.300 nan 0.000 0.513 103 V N 0.083 120.157 119.914 0.267 0.000 2.469 103 V HA -0.124 3.996 4.120 0.000 0.000 0.251 103 V C 1.150 177.399 176.094 0.259 0.000 1.064 103 V CA 1.533 63.929 62.300 0.160 0.000 1.066 103 V CB -2.007 29.867 31.823 0.086 0.000 0.667 103 V HN 0.426 nan 8.190 nan 0.000 0.461 104 T N 0.367 115.033 114.554 0.186 0.000 2.932 104 T HA 0.205 4.555 4.350 0.000 0.000 0.312 104 T C 0.165 174.919 174.700 0.090 0.000 1.071 104 T CA -0.514 61.658 62.100 0.120 0.000 1.128 104 T CB 0.789 69.675 68.868 0.031 0.000 0.984 104 T HN 0.534 nan 8.240 nan 0.000 0.549 105 R N 2.314 122.806 120.500 -0.013 0.000 2.239 105 R HA 0.161 4.501 4.340 0.000 0.000 0.332 105 R C -0.723 175.481 176.300 -0.160 0.000 0.988 105 R CA -0.654 55.302 56.100 -0.239 0.000 0.859 105 R CB 0.472 30.697 30.300 -0.125 0.000 1.148 105 R HN 0.770 nan 8.270 nan 0.000 0.482 106 D N 3.342 123.629 120.400 -0.188 0.000 2.422 106 D HA -0.052 4.588 4.640 0.000 0.000 0.283 106 D C -0.016 176.227 176.300 -0.095 0.000 1.428 106 D CA 0.351 54.279 54.000 -0.121 0.000 1.117 106 D CB 0.259 40.986 40.800 -0.122 0.000 1.120 106 D HN 0.475 nan 8.370 nan 0.000 0.543 107 A N 5.706 128.486 122.820 -0.068 0.000 3.046 107 A HA 0.092 4.412 4.320 0.000 0.000 0.259 107 A C 0.509 178.068 177.584 -0.041 0.000 1.843 107 A CA -0.037 51.971 52.037 -0.048 0.000 1.451 107 A CB -0.224 18.756 19.000 -0.033 0.000 1.025 107 A HN 0.405 nan 8.150 nan 0.000 0.625 108 R N 0.427 120.900 120.500 -0.046 0.000 2.686 108 R HA 0.637 4.977 4.340 0.000 0.000 0.286 108 R C -1.013 175.267 176.300 -0.033 0.000 0.969 108 R CA -0.728 55.350 56.100 -0.037 0.000 0.898 108 R CB 1.801 32.076 30.300 -0.042 0.000 1.183 108 R HN 0.474 nan 8.270 nan 0.000 0.456 109 Q N 1.372 121.158 119.800 -0.025 0.000 2.426 109 Q HA 0.210 4.550 4.340 0.000 0.000 0.278 109 Q C -0.871 175.120 176.000 -0.015 0.000 1.007 109 Q CA -0.708 55.083 55.803 -0.019 0.000 0.850 109 Q CB 2.662 31.391 28.738 -0.015 0.000 1.427 109 Q HN 0.429 nan 8.270 nan 0.000 0.391 110 V N 2.234 122.140 119.914 -0.013 0.000 2.872 110 V HA -0.178 3.942 4.120 0.000 0.000 0.302 110 V C 0.537 176.626 176.094 -0.009 0.000 1.166 110 V CA 0.921 63.215 62.300 -0.010 0.000 1.298 110 V CB 0.366 32.185 31.823 -0.007 0.000 0.894 110 V HN 0.671 nan 8.190 nan 0.000 0.509 111 E N 4.164 124.359 120.200 -0.008 0.000 2.259 111 E HA 0.343 4.693 4.350 0.000 0.000 0.281 111 E C 0.191 176.788 176.600 -0.005 0.000 1.027 111 E CA -0.579 55.817 56.400 -0.007 0.000 0.838 111 E CB 0.639 30.335 29.700 -0.007 0.000 1.066 111 E HN 0.608 nan 8.360 nan 0.000 0.401 112 R N 3.210 123.708 120.500 -0.004 0.000 2.491 112 R HA 0.170 4.510 4.340 0.000 0.000 0.283 112 R C 0.024 176.323 176.300 -0.002 0.000 1.072 112 R CA -0.585 55.514 56.100 -0.002 0.000 1.048 112 R CB 0.574 30.873 30.300 -0.002 0.000 0.983 112 R HN 0.270 nan 8.270 nan 0.000 0.450 113 K N 2.895 123.295 120.400 -0.001 0.000 2.412 113 K HA 0.023 4.343 4.320 0.000 0.000 0.281 113 K C -0.827 175.772 176.600 -0.001 0.000 1.027 113 K CA -0.047 56.240 56.287 -0.000 0.000 0.989 113 K CB 0.579 33.080 32.500 0.000 0.000 0.935 113 K HN 0.539 nan 8.250 nan 0.000 0.475 114 K N 2.373 122.773 120.400 -0.001 0.000 2.123 114 K HA 0.201 4.521 4.320 0.000 0.000 0.259 114 K C -0.590 176.009 176.600 -0.001 0.000 0.960 114 K CA -0.759 55.527 56.287 -0.001 0.000 0.872 114 K CB 1.971 34.470 32.500 -0.002 0.000 1.079 114 K HN 0.370 nan 8.250 nan 0.000 0.440 115 V N 2.368 122.281 119.914 -0.001 0.000 2.901 115 V HA 0.205 4.325 4.120 0.000 0.000 0.307 115 V C 1.196 177.289 176.094 -0.002 0.000 1.084 115 V CA 2.217 64.516 62.300 -0.001 0.000 1.184 115 V CB 0.261 32.083 31.823 -0.002 0.000 0.941 115 V HN 0.996 nan 8.190 nan 0.000 0.493 116 G N 4.194 112.994 108.800 -0.001 0.000 2.579 116 G HA2 -0.228 3.732 3.960 0.000 0.000 0.222 116 G HA3 -0.228 3.732 3.960 0.000 0.000 0.222 116 G C 0.268 175.169 174.900 0.002 0.000 1.201 116 G CA 0.306 45.406 45.100 -0.001 0.000 0.710 116 G HN 0.831 nan 8.290 nan 0.000 0.516 117 L N -0.188 121.036 121.223 0.002 0.000 2.540 117 L HA 0.523 4.863 4.340 0.000 0.000 0.215 117 L C 2.010 178.884 176.870 0.007 0.000 1.204 117 L CA 0.044 54.888 54.840 0.006 0.000 0.841 117 L CB 0.298 42.359 42.059 0.004 0.000 1.420 117 L HN 0.316 nan 8.230 nan 0.000 0.519 118 R N -0.149 120.356 120.500 0.008 0.000 2.469 118 R HA 0.151 4.491 4.340 0.000 0.000 0.250 118 R C 0.192 176.495 176.300 0.005 0.000 0.909 118 R CA 0.258 56.363 56.100 0.008 0.000 1.050 118 R CB 0.731 31.038 30.300 0.011 0.000 1.256 118 R HN 0.526 nan 8.270 nan 0.000 0.550 119 K N -0.202 120.201 120.400 0.004 0.000 3.438 119 K HA 0.128 4.448 4.320 0.000 0.000 0.171 119 K C -0.463 176.138 176.600 0.001 0.000 1.154 119 K CA 0.645 56.934 56.287 0.002 0.000 0.728 119 K CB 0.419 32.920 32.500 0.002 0.000 0.956 119 K HN 0.112 nan 8.250 nan 0.000 0.529 120 A N 0.749 123.569 122.820 0.000 0.000 4.395 120 A HA -0.297 4.023 4.320 0.000 0.000 0.264 120 A C 1.197 178.781 177.584 -0.001 0.000 0.822 120 A CA 2.104 54.140 52.037 -0.001 0.000 1.118 120 A CB -0.728 18.271 19.000 -0.002 0.000 1.060 120 A HN 0.644 nan 8.150 nan 0.000 0.780 121 R N -2.675 117.826 120.500 0.001 0.000 3.071 121 R HA 0.103 4.443 4.340 0.000 0.000 0.138 121 R C 0.806 177.109 176.300 0.006 0.000 0.826 121 R CA 0.306 56.407 56.100 0.002 0.000 1.659 121 R CB -0.204 30.097 30.300 0.000 0.000 1.678 121 R HN 0.547 nan 8.270 nan 0.000 0.514 122 R N 3.687 124.190 120.500 0.007 0.000 2.723 122 R HA -0.012 4.328 4.340 0.000 0.000 0.358 122 R C -0.561 175.748 176.300 0.015 0.000 0.966 122 R CA 0.448 56.555 56.100 0.011 0.000 1.022 122 R CB 0.017 30.323 30.300 0.009 0.000 0.945 122 R HN -0.025 nan 8.270 nan 0.000 0.420 123 R N 6.438 126.951 120.500 0.022 0.000 2.221 123 R HA 0.248 4.588 4.340 0.000 0.000 0.327 123 R C -1.940 174.386 176.300 0.044 0.000 1.033 123 R CA -1.867 54.250 56.100 0.029 0.000 0.887 123 R CB 0.706 31.024 30.300 0.030 0.000 1.057 123 R HN 0.577 nan 8.270 nan 0.000 0.455 124 P HA -0.097 nan 4.420 nan 0.000 0.262 124 P C -0.622 176.733 177.300 0.092 0.000 1.182 124 P CA 0.033 63.165 63.100 0.053 0.000 0.761 124 P CB 0.579 32.306 31.700 0.045 0.000 0.795 125 Q N 2.342 122.187 119.800 0.076 0.000 2.337 125 Q HA 0.098 4.438 4.340 0.000 0.000 0.270 125 Q C 0.004 176.078 176.000 0.125 0.000 1.002 125 Q CA -0.147 55.708 55.803 0.088 0.000 0.888 125 Q CB 0.116 28.855 28.738 0.001 0.000 1.222 125 Q HN 0.593 nan 8.270 nan 0.000 0.400 126 F N 1.077 121.025 119.950 -0.002 0.000 2.720 126 F HA 0.179 4.706 4.527 0.000 0.000 0.301 126 F C 1.313 177.112 175.800 -0.002 0.000 1.103 126 F CA 0.058 58.056 58.000 -0.002 0.000 1.291 126 F CB 0.053 39.052 39.000 -0.002 0.000 1.086 126 F HN 0.891 nan 8.300 nan 0.000 0.592 127 S N 1.011 116.235 115.700 -0.793 0.000 4.157 127 S HA -0.495 3.975 4.470 0.000 0.000 0.538 127 S C 0.680 174.844 174.600 -0.726 0.000 1.476 127 S CA 1.631 59.426 58.200 -0.675 0.000 3.851 127 S CB -1.820 61.209 63.200 -0.285 0.000 1.659 127 S HN 0.649 nan 8.310 nan 0.000 0.454 128 K N 4.160 124.360 120.400 -0.332 0.000 2.436 128 K HA 0.272 4.592 4.320 0.000 0.000 0.282 128 K C 0.512 177.124 176.600 0.019 0.000 1.044 128 K CA 0.056 56.262 56.287 -0.136 0.000 1.028 128 K CB 0.453 32.932 32.500 -0.035 0.000 0.919 128 K HN 0.514 nan 8.250 nan 0.000 0.474 129 R N 0.000 120.560 120.500 0.100 0.000 2.786 129 R HA 0.000 4.340 4.340 0.000 0.000 0.208 129 R CA 0.000 56.307 56.100 0.345 0.000 0.921 129 R CB 0.000 30.509 30.300 0.348 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535