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 1ie4_1_B DATA FIRST_RESID 8 DATA SEQUENCE SKCPLMVKVL DAVRGSPAVD VAVKVFKKTA DGSWEPFASG KTAESGELHG DATA SEQUENCE LTTDEKFTEG VYRVELDTKS YWKALGISPF HEYAEVVFTA NDSGHRHYTI DATA SEQUENCE AALLSPYSYS TTAVVSNPQN 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.649 174.600 0.082 0.000 1.055 8 S CA 0.000 58.206 58.200 0.011 0.000 1.107 8 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 9 K N 1.934 122.393 120.400 0.098 0.000 2.240 9 K HA 0.332 4.652 4.320 0.000 0.000 0.202 9 K C 0.734 177.418 176.600 0.140 0.000 1.053 9 K CA 1.058 57.412 56.287 0.111 0.000 0.973 9 K CB -1.145 31.369 32.500 0.023 0.000 0.924 9 K HN 0.552 nan 8.250 nan 0.000 0.477 10 C N 4.653 123.979 119.300 0.044 0.000 2.585 10 C HA 0.293 4.753 4.460 0.000 0.000 0.406 10 C C -0.844 173.999 174.990 -0.245 0.000 1.312 10 C CA -1.538 57.437 59.018 -0.071 0.000 1.924 10 C CB 0.899 28.604 27.740 -0.059 0.000 2.578 10 C HN 0.353 nan 8.230 nan 0.000 0.580 11 P HA -0.062 nan 4.420 nan 0.000 0.222 11 P C 0.137 177.173 177.300 -0.440 0.000 1.147 11 P CA 1.066 63.697 63.100 -0.782 0.000 0.790 11 P CB 0.272 31.779 31.700 -0.321 0.000 0.780 12 L N -0.176 120.797 121.223 -0.418 0.000 2.362 12 L HA 0.649 4.989 4.340 0.000 0.000 0.275 12 L C -0.753 176.026 176.870 -0.151 0.000 0.998 12 L CA -1.009 53.646 54.840 -0.308 0.000 0.820 12 L CB 1.763 43.494 42.059 -0.547 0.000 1.270 12 L HN -0.194 nan 8.230 nan 0.000 0.415 13 M N 4.980 124.539 119.600 -0.068 0.000 2.433 13 M HA 0.656 5.136 4.480 0.000 0.000 0.290 13 M C -1.929 174.350 176.300 -0.035 0.000 1.173 13 M CA -0.631 54.655 55.300 -0.023 0.000 0.905 13 M CB 2.157 34.785 32.600 0.046 0.000 1.692 13 M HN 0.334 nan 8.290 nan 0.000 0.462 14 V N 3.777 123.658 119.914 -0.054 0.000 2.409 14 V HA 0.521 4.641 4.120 0.000 0.000 0.291 14 V C -0.830 175.224 176.094 -0.067 0.000 1.020 14 V CA -0.686 61.576 62.300 -0.064 0.000 0.848 14 V CB 1.578 33.351 31.823 -0.083 0.000 0.990 14 V HN 0.770 nan 8.190 nan 0.000 0.430 15 K N 4.646 125.016 120.400 -0.050 0.000 2.339 15 K HA 0.684 5.004 4.320 0.000 0.000 0.264 15 K C -1.342 175.221 176.600 -0.062 0.000 0.986 15 K CA -0.311 55.948 56.287 -0.047 0.000 0.866 15 K CB 1.609 34.100 32.500 -0.016 0.000 1.103 15 K HN 0.426 nan 8.250 nan 0.000 0.441 16 V N 5.999 125.860 119.914 -0.089 0.000 2.495 16 V HA 0.532 4.652 4.120 0.000 0.000 0.298 16 V C -0.435 175.594 176.094 -0.109 0.000 1.031 16 V CA -0.862 61.367 62.300 -0.118 0.000 0.871 16 V CB 1.353 33.060 31.823 -0.193 0.000 0.988 16 V HN 0.683 nan 8.190 nan 0.000 0.432 17 L N 3.130 124.304 121.223 -0.082 0.000 2.354 17 L HA 0.621 4.961 4.340 0.000 0.000 0.269 17 L C -0.666 176.186 176.870 -0.030 0.000 1.005 17 L CA -0.590 54.224 54.840 -0.043 0.000 0.819 17 L CB 2.297 44.357 42.059 0.002 0.000 1.311 17 L HN 0.569 nan 8.230 nan 0.000 0.423 18 D N 1.212 121.621 120.400 0.016 0.000 2.329 18 D HA 0.339 4.979 4.640 0.000 0.000 0.232 18 D C 0.355 176.763 176.300 0.181 0.000 1.088 18 D CA -0.241 53.829 54.000 0.117 0.000 0.835 18 D CB 2.319 43.211 40.800 0.152 0.000 1.078 18 D HN 0.638 nan 8.370 nan 0.000 0.495 19 A N 3.404 126.368 122.820 0.240 0.000 2.123 19 A HA 0.012 4.332 4.320 0.000 0.000 0.214 19 A C 1.926 179.623 177.584 0.188 0.000 1.152 19 A CA 0.485 52.633 52.037 0.185 0.000 0.728 19 A CB 0.130 19.229 19.000 0.165 0.000 0.814 19 A HN 0.494 nan 8.150 nan 0.000 0.464 20 V N -0.521 119.559 119.914 0.278 0.000 2.535 20 V HA -0.089 4.031 4.120 0.000 0.000 0.246 20 V C 2.239 178.442 176.094 0.181 0.000 1.045 20 V CA 1.824 64.258 62.300 0.224 0.000 1.058 20 V CB -0.592 31.407 31.823 0.292 0.000 0.689 20 V HN 0.533 nan 8.190 nan 0.000 0.461 21 R N 0.039 120.657 120.500 0.196 0.000 2.365 21 R HA 0.383 4.723 4.340 0.000 0.000 0.223 21 R C 1.222 177.581 176.300 0.099 0.000 0.899 21 R CA 0.584 56.765 56.100 0.135 0.000 1.059 21 R CB 0.591 30.973 30.300 0.138 0.000 1.086 21 R HN 0.460 nan 8.270 nan 0.000 0.522 22 G N 1.939 110.799 108.800 0.099 0.000 2.385 22 G HA2 -0.267 3.693 3.960 0.000 0.000 0.294 22 G HA3 -0.267 3.693 3.960 0.000 0.000 0.294 22 G C -0.277 174.659 174.900 0.059 0.000 1.070 22 G CA 0.496 45.639 45.100 0.071 0.000 1.172 22 G HN 0.438 nan 8.290 nan 0.000 0.516 23 S N -0.985 114.752 115.700 0.063 0.000 2.578 23 S HA 0.829 5.299 4.470 0.000 0.000 0.272 23 S C -3.103 171.518 174.600 0.035 0.000 1.145 23 S CA -0.790 57.438 58.200 0.047 0.000 0.835 23 S CB 2.916 66.147 63.200 0.052 0.000 1.104 23 S HN 0.444 nan 8.310 nan 0.000 0.458 24 P HA 0.393 nan 4.420 nan 0.000 0.271 24 P C -0.564 176.724 177.300 -0.020 0.000 1.218 24 P CA -0.086 63.006 63.100 -0.013 0.000 0.780 24 P CB 0.555 32.246 31.700 -0.014 0.000 0.901 25 A N 3.427 126.189 122.820 -0.097 0.000 2.354 25 A HA 0.416 4.736 4.320 0.000 0.000 0.281 25 A C 0.522 178.055 177.584 -0.084 0.000 1.174 25 A CA -0.489 51.447 52.037 -0.168 0.000 0.828 25 A CB -0.273 18.358 19.000 -0.615 0.000 1.099 25 A HN 0.492 nan 8.150 nan 0.000 0.516 26 V N 0.725 120.679 119.914 0.068 0.000 2.617 26 V HA 0.560 4.681 4.120 0.000 0.000 0.298 26 V C -0.039 176.083 176.094 0.047 0.000 1.048 26 V CA -0.429 61.888 62.300 0.027 0.000 0.964 26 V CB 0.881 32.716 31.823 0.021 0.000 1.004 26 V HN 0.901 nan 8.190 nan 0.000 0.466 27 D N 1.361 121.754 120.400 -0.012 0.000 2.686 27 D HA -0.139 4.501 4.640 0.000 0.000 0.235 27 D C -0.146 176.149 176.300 -0.007 0.000 1.160 27 D CA 1.109 55.099 54.000 -0.017 0.000 0.645 27 D CB -1.253 39.541 40.800 -0.010 0.000 1.039 27 D HN 0.651 nan 8.370 nan 0.000 0.423 28 V N 0.078 119.957 119.914 -0.059 0.000 2.465 28 V HA 0.553 4.673 4.120 0.000 0.000 0.279 28 V C 1.051 177.090 176.094 -0.092 0.000 1.045 28 V CA -0.637 61.607 62.300 -0.094 0.000 0.938 28 V CB 1.670 33.351 31.823 -0.236 0.000 0.986 28 V HN 0.405 nan 8.190 nan 0.000 0.467 29 A N 5.344 128.121 122.820 -0.071 0.000 2.491 29 A HA 0.509 4.829 4.320 0.000 0.000 0.261 29 A C -0.260 177.263 177.584 -0.101 0.000 1.101 29 A CA -0.044 51.947 52.037 -0.077 0.000 0.772 29 A CB 0.032 18.998 19.000 -0.057 0.000 1.043 29 A HN 0.738 nan 8.150 nan 0.000 0.501 30 V N 4.692 124.538 119.914 -0.114 0.000 2.376 30 V HA 0.329 4.449 4.120 0.000 0.000 0.287 30 V C -0.050 175.944 176.094 -0.166 0.000 1.015 30 V CA -0.541 61.681 62.300 -0.131 0.000 0.834 30 V CB 1.306 33.057 31.823 -0.121 0.000 1.001 30 V HN 0.893 nan 8.190 nan 0.000 0.428 31 K N 3.631 123.894 120.400 -0.229 0.000 2.323 31 K HA 0.734 5.054 4.320 0.000 0.000 0.259 31 K C -1.110 175.168 176.600 -0.537 0.000 0.947 31 K CA -0.692 55.355 56.287 -0.400 0.000 0.819 31 K CB 2.574 34.774 32.500 -0.500 0.000 1.109 31 K HN 0.474 nan 8.250 nan 0.000 0.429 32 V N 3.882 123.524 119.914 -0.453 0.000 2.427 32 V HA 0.468 4.588 4.120 0.000 0.000 0.286 32 V C -0.677 175.226 176.094 -0.318 0.000 1.034 32 V CA -0.792 61.371 62.300 -0.227 0.000 0.893 32 V CB 0.335 32.262 31.823 0.173 0.000 0.982 32 V HN 0.512 nan 8.190 nan 0.000 0.452 33 F N 2.840 122.881 119.950 0.152 0.000 2.508 33 F HA 0.665 5.192 4.527 0.000 0.000 0.325 33 F C 0.108 176.064 175.800 0.260 0.000 1.090 33 F CA -0.882 57.220 58.000 0.171 0.000 0.945 33 F CB 1.971 40.947 39.000 -0.040 0.000 1.156 33 F HN 0.358 nan 8.300 nan 0.000 0.463 34 K N 2.771 123.439 120.400 0.447 0.000 2.324 34 K HA 0.359 4.679 4.320 0.000 0.000 0.253 34 K C -0.835 175.799 176.600 0.057 0.000 0.932 34 K CA -0.831 55.460 56.287 0.007 0.000 0.799 34 K CB 1.713 33.999 32.500 -0.357 0.000 1.154 34 K HN 0.662 nan 8.250 nan 0.000 0.425 35 K N 2.573 122.766 120.400 -0.345 0.000 2.322 35 K HA 0.080 4.400 4.320 0.000 0.000 0.283 35 K C -0.131 176.215 176.600 -0.424 0.000 1.042 35 K CA -0.115 55.741 56.287 -0.719 0.000 0.958 35 K CB 0.769 32.638 32.500 -1.051 0.000 0.984 35 K HN 0.815 nan 8.250 nan 0.000 0.473 36 T N 0.324 114.672 114.554 -0.344 0.000 2.814 36 T HA 0.336 4.686 4.350 0.000 0.000 0.284 36 T C 1.235 175.804 174.700 -0.218 0.000 0.998 36 T CA -0.282 61.689 62.100 -0.216 0.000 0.935 36 T CB 1.316 70.100 68.868 -0.140 0.000 1.167 36 T HN 0.529 nan 8.240 nan 0.000 0.545 37 A N 0.326 123.056 122.820 -0.151 0.000 1.975 37 A HA 0.066 4.386 4.320 0.000 0.000 0.215 37 A C 1.767 179.277 177.584 -0.123 0.000 1.170 37 A CA 1.282 53.240 52.037 -0.132 0.000 0.656 37 A CB -1.075 17.868 19.000 -0.095 0.000 0.821 37 A HN 0.952 nan 8.150 nan 0.000 0.449 38 D N -2.329 118.003 120.400 -0.114 0.000 2.348 38 D HA 0.279 4.919 4.640 0.000 0.000 0.216 38 D C 1.244 177.470 176.300 -0.123 0.000 0.970 38 D CA 1.225 55.165 54.000 -0.099 0.000 0.889 38 D CB -0.059 40.696 40.800 -0.075 0.000 0.912 38 D HN 0.610 nan 8.370 nan 0.000 0.524 39 G N -0.391 108.302 108.800 -0.179 0.000 2.481 39 G HA2 -0.248 3.712 3.960 0.000 0.000 0.200 39 G HA3 -0.248 3.712 3.960 0.000 0.000 0.200 39 G C 0.691 175.398 174.900 -0.322 0.000 1.012 39 G CA 0.128 45.093 45.100 -0.224 0.000 0.676 39 G HN 0.687 nan 8.290 nan 0.000 0.488 40 S N -0.492 115.052 115.700 -0.260 0.000 2.596 40 S HA 0.665 5.135 4.470 0.000 0.000 0.262 40 S C -0.001 174.350 174.600 -0.416 0.000 1.218 40 S CA -0.055 57.985 58.200 -0.267 0.000 0.998 40 S CB 0.761 63.906 63.200 -0.092 0.000 1.060 40 S HN 0.561 nan 8.310 nan 0.000 0.552 41 W N 0.428 121.671 121.300 -0.096 0.000 2.647 41 W HA 0.607 5.267 4.660 -0.000 0.000 0.353 41 W C -0.250 176.247 176.519 -0.037 0.000 1.080 41 W CA -0.554 56.738 57.345 -0.088 0.000 1.208 41 W CB 1.188 30.540 29.460 -0.180 0.000 1.396 41 W HN 0.897 nan 8.180 nan 0.000 0.573 42 E N 0.586 121.000 120.200 0.356 0.000 2.343 42 E HA 0.447 4.797 4.350 0.000 0.000 0.278 42 E C -2.873 174.002 176.600 0.459 0.000 0.910 42 E CA -2.531 54.051 56.400 0.303 0.000 0.757 42 E CB 2.014 31.821 29.700 0.179 0.000 1.218 42 E HN -0.066 nan 8.360 nan 0.000 0.435 43 P HA -0.047 nan 4.420 nan 0.000 0.261 43 P C -1.059 176.421 177.300 0.299 0.000 1.183 43 P CA 0.187 63.497 63.100 0.351 0.000 0.761 43 P CB 0.137 31.969 31.700 0.221 0.000 0.785 44 F N 3.800 123.796 119.950 0.077 0.000 2.592 44 F HA 0.560 5.087 4.527 0.000 0.000 0.280 44 F C 0.459 176.282 175.800 0.037 0.000 1.083 44 F CA 0.643 58.707 58.000 0.106 0.000 1.365 44 F CB 0.403 39.535 39.000 0.220 0.000 1.100 44 F HN 0.388 nan 8.300 nan 0.000 0.633 45 A N -0.825 121.961 122.820 -0.055 0.000 2.515 45 A HA 0.703 5.023 4.320 0.000 0.000 0.292 45 A C -1.038 176.456 177.584 -0.150 0.000 1.065 45 A CA -0.171 51.762 52.037 -0.173 0.000 0.641 45 A CB 0.602 19.466 19.000 -0.227 0.000 1.306 45 A HN 0.032 nan 8.150 nan 0.000 0.441 46 S N -1.744 113.869 115.700 -0.144 0.000 2.615 46 S HA 0.953 5.423 4.470 0.000 0.000 0.269 46 S C -0.203 174.326 174.600 -0.118 0.000 1.161 46 S CA 0.026 58.143 58.200 -0.139 0.000 0.817 46 S CB 1.919 65.045 63.200 -0.124 0.000 1.131 46 S HN 2.534 nan 8.310 nan 0.000 0.467 47 G N 0.863 109.596 108.800 -0.111 0.000 2.320 47 G HA2 0.503 4.463 3.960 0.000 0.000 0.297 47 G HA3 0.503 4.463 3.960 0.000 0.000 0.297 47 G C -2.470 172.370 174.900 -0.100 0.000 1.344 47 G CA -0.797 44.242 45.100 -0.101 0.000 0.851 47 G HN 0.792 nan 8.290 nan 0.000 0.567 48 K N -0.890 119.452 120.400 -0.096 0.000 2.468 48 K HA 0.705 5.025 4.320 0.000 0.000 0.252 48 K C 0.013 176.549 176.600 -0.106 0.000 0.932 48 K CA -0.491 55.741 56.287 -0.092 0.000 0.794 48 K CB 1.908 34.366 32.500 -0.070 0.000 1.241 48 K HN 0.918 nan 8.250 nan 0.000 0.428 49 T N 0.317 114.804 114.554 -0.113 0.000 2.946 49 T HA 0.289 4.639 4.350 0.000 0.000 0.311 49 T C 0.748 175.386 174.700 -0.103 0.000 1.063 49 T CA -0.252 61.772 62.100 -0.126 0.000 1.139 49 T CB 0.874 69.664 68.868 -0.130 0.000 0.994 49 T HN 0.719 nan 8.240 nan 0.000 0.547 50 A N 2.553 125.301 122.820 -0.119 0.000 2.445 50 A HA 0.379 4.699 4.320 0.000 0.000 0.270 50 A C 1.742 179.292 177.584 -0.055 0.000 1.495 50 A CA -0.521 51.465 52.037 -0.086 0.000 0.840 50 A CB -0.079 18.862 19.000 -0.099 0.000 1.472 50 A HN 0.891 nan 8.150 nan 0.000 0.541 51 E N 0.133 120.312 120.200 -0.036 0.000 2.110 51 E HA -0.140 4.210 4.350 0.000 0.000 0.193 51 E C 2.206 178.797 176.600 -0.015 0.000 0.988 51 E CA 1.677 58.066 56.400 -0.018 0.000 0.804 51 E CB -0.443 29.251 29.700 -0.009 0.000 0.745 51 E HN 0.698 nan 8.360 nan 0.000 0.458 52 S N -0.618 115.071 115.700 -0.017 0.000 2.561 52 S HA 0.100 4.570 4.470 0.000 0.000 0.225 52 S C 1.636 176.222 174.600 -0.024 0.000 0.977 52 S CA 0.808 59.004 58.200 -0.007 0.000 0.926 52 S CB 0.091 63.303 63.200 0.019 0.000 0.769 52 S HN 0.335 nan 8.310 nan 0.000 0.533 53 G N 0.245 109.015 108.800 -0.050 0.000 2.159 53 G HA2 -0.232 3.728 3.960 0.000 0.000 0.256 53 G HA3 -0.232 3.728 3.960 0.000 0.000 0.256 53 G C -0.215 174.629 174.900 -0.093 0.000 0.977 53 G CA 0.281 45.338 45.100 -0.072 0.000 0.652 53 G HN 0.615 nan 8.290 nan 0.000 0.531 54 E N -1.201 118.933 120.200 -0.110 0.000 2.243 54 E HA 0.765 5.115 4.350 0.000 0.000 0.260 54 E C -0.504 175.922 176.600 -0.290 0.000 0.985 54 E CA -1.012 55.294 56.400 -0.158 0.000 0.858 54 E CB 1.802 31.446 29.700 -0.094 0.000 1.210 54 E HN 0.364 nan 8.360 nan 0.000 0.411 55 L N 2.328 123.361 121.223 -0.316 0.000 2.457 55 L HA 0.264 4.604 4.340 0.000 0.000 0.259 55 L C -1.749 174.961 176.870 -0.268 0.000 1.377 55 L CA -0.251 54.398 54.840 -0.320 0.000 0.887 55 L CB 0.034 41.980 42.059 -0.188 0.000 1.085 55 L HN 0.556 nan 8.230 nan 0.000 0.509 56 H N 0.847 119.881 119.070 -0.060 0.000 2.496 56 H HA 0.865 5.421 4.556 0.000 0.000 0.342 56 H C 0.894 176.181 175.328 -0.069 0.000 1.170 56 H CA -0.958 55.051 56.048 -0.064 0.000 1.274 56 H CB 1.388 31.123 29.762 -0.045 0.000 1.538 56 H HN 0.595 nan 8.280 nan 0.000 0.542 57 G N 0.481 109.321 108.800 0.066 0.000 2.164 57 G HA2 -0.226 3.734 3.960 0.000 0.000 0.212 57 G HA3 -0.226 3.734 3.960 0.000 0.000 0.212 57 G C 0.385 175.249 174.900 -0.060 0.000 1.031 57 G CA 0.252 45.355 45.100 0.005 0.000 0.730 57 G HN 0.596 nan 8.290 nan 0.000 0.501 58 L N -0.147 121.020 121.223 -0.094 0.000 2.034 58 L HA 0.225 4.565 4.340 0.000 0.000 0.203 58 L C 1.922 178.691 176.870 -0.169 0.000 1.074 58 L CA 2.040 56.800 54.840 -0.134 0.000 0.748 58 L CB -0.421 41.553 42.059 -0.141 0.000 0.905 58 L HN 0.630 nan 8.230 nan 0.000 0.439 59 T N -4.715 109.735 114.554 -0.173 0.000 2.838 59 T HA 0.442 4.792 4.350 0.000 0.000 0.292 59 T C -0.376 174.268 174.700 -0.094 0.000 1.113 59 T CA -0.751 61.253 62.100 -0.159 0.000 1.008 59 T CB 1.963 70.742 68.868 -0.148 0.000 1.259 59 T HN -0.136 nan 8.240 nan 0.000 0.520 60 T N 0.921 115.458 114.554 -0.028 0.000 2.929 60 T HA 0.324 4.674 4.350 0.000 0.000 0.284 60 T C 0.887 175.621 174.700 0.057 0.000 1.014 60 T CA -0.683 61.418 62.100 0.001 0.000 1.051 60 T CB 1.273 70.149 68.868 0.013 0.000 1.028 60 T HN 0.714 nan 8.240 nan 0.000 0.485 61 D N 0.438 120.850 120.400 0.018 0.000 2.315 61 D HA -0.126 4.514 4.640 0.000 0.000 0.211 61 D C 1.690 178.020 176.300 0.051 0.000 0.977 61 D CA 1.104 55.099 54.000 -0.007 0.000 0.894 61 D CB 0.345 41.084 40.800 -0.102 0.000 0.910 61 D HN 0.617 nan 8.370 nan 0.000 0.490 62 E N 0.696 120.959 120.200 0.105 0.000 2.102 62 E HA -0.027 4.323 4.350 0.000 0.000 0.190 62 E C 1.698 178.428 176.600 0.217 0.000 0.971 62 E CA 0.864 57.356 56.400 0.155 0.000 0.821 62 E CB 0.172 29.934 29.700 0.103 0.000 0.777 62 E HN 0.055 nan 8.360 nan 0.000 0.460 63 K N -0.607 119.928 120.400 0.224 0.000 2.366 63 K HA 0.029 4.349 4.320 0.000 0.000 0.198 63 K C 0.139 177.069 176.600 0.549 0.000 1.044 63 K CA 0.170 56.631 56.287 0.290 0.000 0.973 63 K CB -0.003 32.594 32.500 0.162 0.000 0.767 63 K HN 0.103 nan 8.250 nan 0.000 0.475 64 F N 3.384 123.535 119.950 0.335 0.000 2.605 64 F HA 0.030 4.557 4.527 0.000 0.000 0.352 64 F C 0.397 176.361 175.800 0.273 0.000 1.236 64 F CA -0.801 57.402 58.000 0.339 0.000 1.267 64 F CB 0.083 39.194 39.000 0.185 0.000 1.632 64 F HN -0.063 nan 8.300 nan 0.000 0.639 65 T N 0.557 115.200 114.554 0.147 0.000 2.902 65 T HA 0.272 4.622 4.350 0.000 0.000 0.280 65 T C -0.062 174.553 174.700 -0.140 0.000 0.992 65 T CA -1.005 61.103 62.100 0.013 0.000 1.015 65 T CB 1.267 70.163 68.868 0.048 0.000 1.044 65 T HN 0.567 nan 8.240 nan 0.000 0.520 66 E N 0.060 120.176 120.200 -0.141 0.000 2.442 66 E HA 0.473 4.823 4.350 0.000 0.000 0.262 66 E C 0.427 176.931 176.600 -0.161 0.000 1.004 66 E CA -0.099 56.212 56.400 -0.149 0.000 0.928 66 E CB -0.285 29.345 29.700 -0.116 0.000 0.937 66 E HN 1.213 nan 8.360 nan 0.000 0.446 67 G N 0.628 109.320 108.800 -0.180 0.000 2.337 67 G HA2 0.271 4.231 3.960 0.000 0.000 0.298 67 G HA3 0.271 4.231 3.960 0.000 0.000 0.298 67 G C -1.164 173.511 174.900 -0.376 0.000 1.335 67 G CA -0.531 44.391 45.100 -0.297 0.000 0.875 67 G HN 0.610 nan 8.290 nan 0.000 0.579 68 V N 0.395 120.052 119.914 -0.429 0.000 2.649 68 V HA 0.588 4.708 4.120 0.000 0.000 0.292 68 V C -0.332 175.448 176.094 -0.524 0.000 1.055 68 V CA 0.027 62.117 62.300 -0.349 0.000 1.023 68 V CB 0.649 32.341 31.823 -0.217 0.000 0.992 68 V HN 0.600 nan 8.190 nan 0.000 0.480 69 Y N 2.688 122.796 120.300 -0.321 0.000 2.602 69 Y HA 0.740 5.290 4.550 0.000 0.000 0.342 69 Y C 0.240 176.107 175.900 -0.054 0.000 1.029 69 Y CA -1.047 56.909 58.100 -0.240 0.000 1.080 69 Y CB 2.002 40.076 38.460 -0.644 0.000 1.284 69 Y HN 0.469 nan 8.280 nan 0.000 0.485 70 R N 1.195 121.789 120.500 0.157 0.000 2.531 70 R HA 0.588 4.928 4.340 0.000 0.000 0.293 70 R C -2.442 173.916 176.300 0.096 0.000 1.124 70 R CA -0.421 55.681 56.100 0.004 0.000 0.945 70 R CB 1.202 31.192 30.300 -0.517 0.000 1.195 70 R HN 0.534 nan 8.270 nan 0.000 0.433 71 V N 4.217 124.219 119.914 0.146 0.000 2.318 71 V HA 0.243 4.363 4.120 0.000 0.000 0.271 71 V C 0.077 176.177 176.094 0.011 0.000 1.030 71 V CA -0.417 61.925 62.300 0.070 0.000 0.844 71 V CB 1.186 33.076 31.823 0.112 0.000 1.015 71 V HN 0.689 nan 8.190 nan 0.000 0.460 72 E N 4.852 125.015 120.200 -0.062 0.000 2.156 72 E HA 0.562 4.912 4.350 0.000 0.000 0.279 72 E C -1.610 174.934 176.600 -0.093 0.000 0.965 72 E CA -0.780 55.579 56.400 -0.067 0.000 0.789 72 E CB 1.326 30.970 29.700 -0.092 0.000 1.098 72 E HN 0.511 nan 8.360 nan 0.000 0.397 73 L N 4.336 125.523 121.223 -0.061 0.000 2.319 73 L HA 0.227 4.567 4.340 0.000 0.000 0.281 73 L C -0.325 176.524 176.870 -0.036 0.000 1.005 73 L CA -0.669 54.121 54.840 -0.084 0.000 0.828 73 L CB 1.498 43.481 42.059 -0.126 0.000 1.227 73 L HN 0.493 nan 8.230 nan 0.000 0.415 74 D N 1.230 121.606 120.400 -0.040 0.000 2.455 74 D HA 0.050 4.690 4.640 0.000 0.000 0.234 74 D C 1.264 177.573 176.300 0.015 0.000 1.224 74 D CA 0.178 54.188 54.000 0.018 0.000 0.999 74 D CB 0.779 41.580 40.800 0.001 0.000 1.072 74 D HN 0.698 nan 8.370 nan 0.000 0.514 75 T N 0.562 115.141 114.554 0.042 0.000 3.014 75 T HA -0.077 4.273 4.350 0.000 0.000 0.263 75 T C 1.773 176.580 174.700 0.179 0.000 1.078 75 T CA 0.505 62.630 62.100 0.041 0.000 1.135 75 T CB 0.043 68.946 68.868 0.057 0.000 0.895 75 T HN 0.289 nan 8.240 nan 0.000 0.480 76 K N 1.350 121.863 120.400 0.188 0.000 2.009 76 K HA -0.107 4.213 4.320 0.000 0.000 0.210 76 K C 2.566 179.265 176.600 0.165 0.000 1.049 76 K CA 1.636 58.044 56.287 0.201 0.000 0.929 76 K CB -0.396 32.186 32.500 0.137 0.000 0.714 76 K HN 0.304 nan 8.250 nan 0.000 0.440 77 S N 0.123 115.886 115.700 0.105 0.000 2.359 77 S HA -0.224 4.246 4.470 0.000 0.000 0.223 77 S C 1.630 176.252 174.600 0.038 0.000 1.039 77 S CA 1.622 59.859 58.200 0.063 0.000 1.042 77 S CB -0.668 62.555 63.200 0.039 0.000 0.915 77 S HN 0.427 nan 8.310 nan 0.000 0.439 78 Y N 0.813 121.041 120.300 -0.121 0.000 2.062 78 Y HA -0.304 4.246 4.550 0.000 0.000 0.276 78 Y C 1.950 177.693 175.900 -0.263 0.000 1.189 78 Y CA 1.804 59.741 58.100 -0.272 0.000 1.130 78 Y CB -0.577 37.596 38.460 -0.479 0.000 0.959 78 Y HN 0.338 nan 8.280 nan 0.000 0.499 79 W N 0.224 121.571 121.300 0.078 0.000 2.453 79 W HA -0.069 4.591 4.660 0.000 0.000 0.289 79 W C 2.285 178.784 176.519 -0.033 0.000 1.215 79 W CA 0.535 57.886 57.345 0.010 0.000 1.297 79 W CB -0.131 29.394 29.460 0.108 0.000 1.113 79 W HN -0.216 nan 8.180 nan 0.000 0.551 80 K N 0.432 120.943 120.400 0.186 0.000 2.211 80 K HA -0.118 4.202 4.320 0.000 0.000 0.204 80 K C 1.975 178.598 176.600 0.039 0.000 1.047 80 K CA 1.377 57.726 56.287 0.103 0.000 0.935 80 K CB -0.691 31.855 32.500 0.076 0.000 0.728 80 K HN 0.192 nan 8.250 nan 0.000 0.452 81 A N 0.733 123.538 122.820 -0.025 0.000 2.119 81 A HA 0.001 4.321 4.320 0.000 0.000 0.217 81 A C 1.816 179.359 177.584 -0.069 0.000 1.153 81 A CA 0.692 52.685 52.037 -0.073 0.000 0.692 81 A CB -0.185 18.725 19.000 -0.149 0.000 0.799 81 A HN 0.184 nan 8.150 nan 0.000 0.458 82 L N -1.944 119.258 121.223 -0.034 0.000 2.693 82 L HA 0.314 4.654 4.340 0.000 0.000 0.235 82 L C 1.448 178.356 176.870 0.063 0.000 1.127 82 L CA 0.481 55.326 54.840 0.009 0.000 0.914 82 L CB -0.045 42.041 42.059 0.045 0.000 1.193 82 L HN 0.487 nan 8.230 nan 0.000 0.502 83 G N 1.223 110.062 108.800 0.066 0.000 2.157 83 G HA2 -0.243 3.717 3.960 0.000 0.000 0.239 83 G HA3 -0.243 3.717 3.960 0.000 0.000 0.239 83 G C 0.138 175.091 174.900 0.089 0.000 0.982 83 G CA -0.261 44.878 45.100 0.065 0.000 0.650 83 G HN 0.273 nan 8.290 nan 0.000 0.527 84 I N 1.253 121.907 120.570 0.140 0.000 2.359 84 I HA 0.468 4.638 4.170 0.000 0.000 0.294 84 I C 0.435 176.634 176.117 0.137 0.000 0.987 84 I CA -0.541 60.840 61.300 0.135 0.000 1.225 84 I CB 1.935 40.027 38.000 0.154 0.000 1.366 84 I HN 0.093 nan 8.210 nan 0.000 0.466 85 S N 8.206 123.959 115.700 0.089 0.000 2.464 85 S HA 0.369 4.839 4.470 0.000 0.000 0.313 85 S C -1.801 172.799 174.600 0.001 0.000 1.078 85 S CA -1.459 56.781 58.200 0.068 0.000 1.096 85 S CB 0.128 63.368 63.200 0.066 0.000 1.032 85 S HN 0.409 nan 8.310 nan 0.000 0.498 86 P HA 0.119 nan 4.420 nan 0.000 0.275 86 P C 0.384 177.467 177.300 -0.362 0.000 1.270 86 P CA -0.439 62.526 63.100 -0.224 0.000 0.791 86 P CB 0.503 32.243 31.700 0.067 0.000 1.089 87 F N -0.625 118.893 119.950 -0.720 0.000 2.315 87 F HA 0.098 4.625 4.527 0.000 0.000 0.284 87 F C 1.484 177.035 175.800 -0.416 0.000 1.049 87 F CA 0.547 58.107 58.000 -0.733 0.000 1.323 87 F CB -0.344 38.024 39.000 -1.054 0.000 1.113 87 F HN 0.189 nan 8.300 nan 0.000 0.544 88 H N 1.175 120.202 119.070 -0.072 0.000 2.615 88 H HA 0.088 4.644 4.556 0.000 0.000 0.363 88 H C 0.849 176.074 175.328 -0.172 0.000 1.148 88 H CA -0.084 55.891 56.048 -0.122 0.000 1.401 88 H CB 0.897 30.707 29.762 0.080 0.000 1.461 88 H HN 0.226 nan 8.280 nan 0.000 0.588 89 E N 1.377 121.481 120.200 -0.160 0.000 2.112 89 E HA -0.048 4.302 4.350 0.000 0.000 0.190 89 E C -0.180 176.442 176.600 0.036 0.000 0.979 89 E CA 1.005 57.338 56.400 -0.111 0.000 0.814 89 E CB 0.262 29.839 29.700 -0.204 0.000 0.762 89 E HN 0.621 nan 8.360 nan 0.000 0.460 90 Y N -3.361 116.962 120.300 0.038 0.000 2.732 90 Y HA 0.604 5.154 4.550 0.000 0.000 0.342 90 Y C -1.284 174.523 175.900 -0.155 0.000 1.203 90 Y CA -1.619 56.456 58.100 -0.043 0.000 1.092 90 Y CB 0.508 38.947 38.460 -0.036 0.000 1.345 90 Y HN -0.150 nan 8.280 nan 0.000 0.458 91 A N 1.216 123.957 122.820 -0.133 0.000 2.301 91 A HA 0.679 4.999 4.320 0.000 0.000 0.312 91 A C -0.762 176.812 177.584 -0.016 0.000 1.182 91 A CA -0.456 51.299 52.037 -0.469 0.000 0.826 91 A CB 1.084 19.566 19.000 -0.864 0.000 1.134 91 A HN 0.753 nan 8.150 nan 0.000 0.501 92 E N 1.798 122.052 120.200 0.090 0.000 2.256 92 E HA 0.568 4.918 4.350 0.000 0.000 0.268 92 E C -1.876 174.815 176.600 0.151 0.000 0.877 92 E CA -0.521 55.976 56.400 0.162 0.000 0.757 92 E CB 1.952 31.809 29.700 0.262 0.000 1.183 92 E HN 0.383 nan 8.360 nan 0.000 0.418 93 V N 4.733 124.729 119.914 0.136 0.000 2.376 93 V HA 0.361 4.481 4.120 0.000 0.000 0.287 93 V C -0.531 175.727 176.094 0.272 0.000 1.015 93 V CA -0.760 61.646 62.300 0.176 0.000 0.834 93 V CB 1.490 33.386 31.823 0.123 0.000 1.001 93 V HN 0.501 nan 8.190 nan 0.000 0.428 94 V N 6.726 126.809 119.914 0.281 0.000 2.459 94 V HA 0.762 4.882 4.120 0.000 0.000 0.295 94 V C -0.487 175.870 176.094 0.438 0.000 1.029 94 V CA -0.460 62.025 62.300 0.309 0.000 0.874 94 V CB 1.382 33.328 31.823 0.205 0.000 0.985 94 V HN 0.839 nan 8.190 nan 0.000 0.438 95 F N 1.142 121.181 119.950 0.148 0.000 2.719 95 F HA 0.666 5.193 4.527 0.000 0.000 0.309 95 F C -0.623 175.246 175.800 0.114 0.000 1.138 95 F CA -0.986 57.082 58.000 0.113 0.000 0.943 95 F CB 1.234 40.279 39.000 0.075 0.000 1.304 95 F HN 0.227 nan 8.300 nan 0.000 0.445 96 T N 2.406 116.990 114.554 0.050 0.000 2.744 96 T HA 0.739 5.089 4.350 0.000 0.000 0.291 96 T C -0.100 174.591 174.700 -0.013 0.000 0.957 96 T CA -0.078 61.987 62.100 -0.059 0.000 1.002 96 T CB 0.793 69.668 68.868 0.011 0.000 0.919 96 T HN 0.919 nan 8.240 nan 0.000 0.468 97 A N 3.673 126.400 122.820 -0.155 0.000 2.324 97 A HA 0.654 4.974 4.320 0.000 0.000 0.330 97 A C 0.633 178.173 177.584 -0.073 0.000 1.165 97 A CA -0.793 51.134 52.037 -0.183 0.000 0.813 97 A CB 0.175 18.852 19.000 -0.538 0.000 1.197 97 A HN 0.769 nan 8.150 nan 0.000 0.484 98 N N 0.468 119.253 118.700 0.143 0.000 2.721 98 N HA -0.219 4.521 4.740 0.000 0.000 0.249 98 N C 0.323 175.855 175.510 0.036 0.000 1.072 98 N CA 1.615 54.741 53.050 0.125 0.000 0.710 98 N CB -1.073 37.430 38.487 0.027 0.000 0.993 98 N HN 0.915 nan 8.380 nan 0.000 0.547 99 D N -2.439 117.997 120.400 0.059 0.000 2.224 99 D HA -0.004 4.636 4.640 0.000 0.000 0.205 99 D C 0.200 176.514 176.300 0.023 0.000 0.965 99 D CA 0.831 54.844 54.000 0.020 0.000 0.852 99 D CB -0.026 40.792 40.800 0.030 0.000 0.947 99 D HN 0.135 nan 8.370 nan 0.000 0.494 100 S N 0.238 115.971 115.700 0.054 0.000 2.497 100 S HA 0.583 5.053 4.470 0.000 0.000 0.193 100 S C 0.317 174.943 174.600 0.043 0.000 1.360 100 S CA -0.271 57.954 58.200 0.043 0.000 1.204 100 S CB 0.269 63.501 63.200 0.054 0.000 1.171 100 S HN 0.702 nan 8.310 nan 0.000 0.502 101 G N 1.397 110.204 108.800 0.011 0.000 2.860 101 G HA2 -0.215 3.745 3.960 0.000 0.000 0.553 101 G HA3 -0.215 3.745 3.960 0.000 0.000 0.553 101 G C -0.647 174.290 174.900 0.061 0.000 1.439 101 G CA -0.844 44.255 45.100 -0.002 0.000 0.879 101 G HN 0.671 nan 8.290 nan 0.000 0.545 102 H N 0.773 119.891 119.070 0.079 0.000 2.972 102 H HA 0.435 4.991 4.556 0.000 0.000 0.343 102 H C 1.179 176.587 175.328 0.134 0.000 1.054 102 H CA 0.373 56.492 56.048 0.119 0.000 1.412 102 H CB 0.436 30.273 29.762 0.124 0.000 1.385 102 H HN 0.525 nan 8.280 nan 0.000 0.600 103 R N 0.941 121.654 120.500 0.354 0.000 2.929 103 R HA 0.325 4.665 4.340 0.000 0.000 0.259 103 R C -1.325 175.119 176.300 0.241 0.000 1.141 103 R CA -1.052 55.150 56.100 0.170 0.000 0.991 103 R CB 1.186 31.407 30.300 -0.131 0.000 1.287 103 R HN 0.640 nan 8.270 nan 0.000 0.450 104 H N -0.035 118.936 119.070 -0.165 0.000 2.924 104 H HA 0.445 5.001 4.556 0.000 0.000 0.333 104 H C -1.323 173.895 175.328 -0.183 0.000 0.979 104 H CA -0.218 55.804 56.048 -0.043 0.000 1.326 104 H CB 0.775 30.513 29.762 -0.040 0.000 1.600 104 H HN 0.269 nan 8.280 nan 0.000 0.520 105 Y N 1.270 121.627 120.300 0.095 0.000 2.341 105 Y HA 0.416 4.966 4.550 0.000 0.000 0.338 105 Y C 0.216 176.094 175.900 -0.037 0.000 0.965 105 Y CA -1.072 57.048 58.100 0.035 0.000 1.108 105 Y CB 1.895 40.379 38.460 0.041 0.000 1.180 105 Y HN 0.518 nan 8.280 nan 0.000 0.458 106 T N 1.456 116.065 114.554 0.092 0.000 2.864 106 T HA 0.628 4.978 4.350 0.000 0.000 0.310 106 T C -0.687 174.007 174.700 -0.010 0.000 1.040 106 T CA -0.659 61.460 62.100 0.031 0.000 0.977 106 T CB -0.068 68.820 68.868 0.032 0.000 0.976 106 T HN 0.297 nan 8.240 nan 0.000 0.459 107 I N 3.522 124.062 120.570 -0.051 0.000 2.395 107 I HA 0.582 4.752 4.170 0.000 0.000 0.289 107 I C 0.582 176.672 176.117 -0.045 0.000 1.023 107 I CA -0.251 61.002 61.300 -0.079 0.000 1.350 107 I CB 1.030 38.955 38.000 -0.124 0.000 1.409 107 I HN 0.930 nan 8.210 nan 0.000 0.507 108 A N 5.457 128.260 122.820 -0.029 0.000 2.343 108 A HA 0.933 5.253 4.320 0.000 0.000 0.316 108 A C -0.637 176.945 177.584 -0.004 0.000 1.104 108 A CA -0.547 51.479 52.037 -0.018 0.000 0.768 108 A CB 1.186 20.181 19.000 -0.007 0.000 1.213 108 A HN 0.778 nan 8.150 nan 0.000 0.456 109 A N 2.244 125.055 122.820 -0.014 0.000 2.350 109 A HA 0.741 5.061 4.320 0.000 0.000 0.324 109 A C -1.024 176.566 177.584 0.011 0.000 1.118 109 A CA -0.484 51.557 52.037 0.007 0.000 0.783 109 A CB 1.130 20.105 19.000 -0.042 0.000 1.236 109 A HN 1.044 nan 8.150 nan 0.000 0.457 110 L N 3.792 125.054 121.223 0.066 0.000 2.342 110 L HA 0.491 4.831 4.340 0.000 0.000 0.276 110 L C -1.256 175.700 176.870 0.142 0.000 0.997 110 L CA -0.281 54.607 54.840 0.079 0.000 0.838 110 L CB 0.748 42.856 42.059 0.081 0.000 1.224 110 L HN 0.714 nan 8.230 nan 0.000 0.416 111 L N 3.454 124.762 121.223 0.141 0.000 2.307 111 L HA 0.579 4.919 4.340 0.000 0.000 0.282 111 L C 0.223 177.387 176.870 0.489 0.000 1.051 111 L CA -0.293 54.721 54.840 0.291 0.000 0.804 111 L CB 1.740 43.898 42.059 0.164 0.000 1.197 111 L HN 0.568 nan 8.230 nan 0.000 0.431 112 S N 1.650 117.649 115.700 0.497 0.000 2.541 112 S HA 0.384 4.854 4.470 0.000 0.000 0.271 112 S C -2.047 172.546 174.600 -0.011 0.000 1.133 112 S CA -0.803 57.543 58.200 0.244 0.000 0.876 112 S CB 2.406 65.700 63.200 0.157 0.000 1.105 112 S HN 0.326 nan 8.310 nan 0.000 0.470 113 P HA -0.114 nan 4.420 nan 0.000 0.215 113 P C -0.073 177.107 177.300 -0.200 0.000 1.163 113 P CA 1.589 64.243 63.100 -0.744 0.000 0.894 113 P CB 0.060 31.420 31.700 -0.567 0.000 0.791 114 Y N -1.300 118.956 120.300 -0.074 0.000 2.774 114 Y HA 0.515 5.065 4.550 0.000 0.000 0.305 114 Y C 0.565 176.518 175.900 0.087 0.000 1.067 114 Y CA -0.151 57.938 58.100 -0.018 0.000 1.304 114 Y CB 0.215 38.583 38.460 -0.154 0.000 1.209 114 Y HN -0.134 nan 8.280 nan 0.000 0.543 115 S N 0.532 116.477 115.700 0.408 0.000 2.680 115 S HA 0.552 5.022 4.470 0.000 0.000 0.284 115 S C -1.973 172.814 174.600 0.312 0.000 1.055 115 S CA -0.686 57.710 58.200 0.327 0.000 0.849 115 S CB 0.218 63.497 63.200 0.133 0.000 1.068 115 S HN 0.323 nan 8.310 nan 0.000 0.453 116 Y N -0.338 119.992 120.300 0.049 0.000 2.558 116 Y HA 0.819 5.369 4.550 0.000 0.000 0.333 116 Y C -1.163 174.733 175.900 -0.007 0.000 1.125 116 Y CA -0.830 57.269 58.100 -0.001 0.000 1.039 116 Y CB 1.149 39.558 38.460 -0.085 0.000 1.331 116 Y HN 0.561 nan 8.280 nan 0.000 0.456 117 S N 1.976 117.754 115.700 0.129 0.000 2.519 117 S HA 0.603 5.073 4.470 0.000 0.000 0.309 117 S C -0.806 173.868 174.600 0.123 0.000 1.100 117 S CA -0.737 57.492 58.200 0.049 0.000 1.059 117 S CB 1.716 64.936 63.200 0.033 0.000 1.008 117 S HN 0.807 nan 8.310 nan 0.000 0.478 118 T N 2.204 116.820 114.554 0.104 0.000 2.855 118 T HA 0.687 5.037 4.350 0.000 0.000 0.281 118 T C -0.833 173.892 174.700 0.042 0.000 1.007 118 T CA -0.183 61.975 62.100 0.098 0.000 1.009 118 T CB 1.051 70.003 68.868 0.140 0.000 0.983 118 T HN 0.510 nan 8.240 nan 0.000 0.455 119 T N 2.863 117.429 114.554 0.020 0.000 2.916 119 T HA 0.697 5.047 4.350 0.000 0.000 0.298 119 T C -0.903 173.788 174.700 -0.014 0.000 1.031 119 T CA -0.529 61.574 62.100 0.006 0.000 0.993 119 T CB 1.420 70.294 68.868 0.010 0.000 1.045 119 T HN 0.829 nan 8.240 nan 0.000 0.454 120 A N 2.516 125.327 122.820 -0.015 0.000 2.292 120 A HA 0.774 5.094 4.320 0.000 0.000 0.319 120 A C -0.608 176.978 177.584 0.003 0.000 1.206 120 A CA -0.527 51.496 52.037 -0.023 0.000 0.835 120 A CB 0.645 19.632 19.000 -0.020 0.000 1.164 120 A HN 0.666 nan 8.150 nan 0.000 0.505 121 V N 4.093 124.012 119.914 0.008 0.000 2.419 121 V HA 0.378 4.498 4.120 0.000 0.000 0.287 121 V C -0.200 175.887 176.094 -0.013 0.000 1.017 121 V CA -0.544 61.758 62.300 0.003 0.000 0.844 121 V CB 1.370 33.195 31.823 0.003 0.000 1.011 121 V HN 0.928 nan 8.190 nan 0.000 0.429 122 V N 2.285 122.169 119.914 -0.051 0.000 2.383 122 V HA 0.785 4.905 4.120 0.000 0.000 0.275 122 V C 0.194 176.221 176.094 -0.112 0.000 1.036 122 V CA -0.114 62.088 62.300 -0.164 0.000 0.889 122 V CB 1.439 33.124 31.823 -0.231 0.000 0.985 122 V HN 0.717 nan 8.190 nan 0.000 0.459 123 S N 4.068 119.711 115.700 -0.096 0.000 2.565 123 S HA 0.462 4.933 4.470 0.000 0.000 0.290 123 S C -0.303 174.254 174.600 -0.072 0.000 1.150 123 S CA -0.773 57.388 58.200 -0.065 0.000 1.058 123 S CB 1.181 64.347 63.200 -0.057 0.000 1.032 123 S HN 0.985 nan 8.310 nan 0.000 0.510 124 N N 3.812 122.470 118.700 -0.069 0.000 2.564 124 N HA 0.404 5.144 4.740 0.000 0.000 0.248 124 N C -2.898 172.577 175.510 -0.058 0.000 0.986 124 N CA -1.437 51.586 53.050 -0.046 0.000 0.921 124 N CB 1.220 39.690 38.487 -0.029 0.000 1.136 124 N HN 0.402 nan 8.380 nan 0.000 0.509 125 P HA 0.108 nan 4.420 nan 0.000 0.271 125 P C -0.510 176.775 177.300 -0.025 0.000 1.226 125 P CA -0.190 62.864 63.100 -0.077 0.000 0.765 125 P CB 0.498 32.157 31.700 -0.068 0.000 0.835 126 Q N 3.365 123.147 119.800 -0.030 0.000 2.283 126 Q HA 0.022 4.362 4.340 0.000 0.000 0.269 126 Q C 0.750 176.751 176.000 0.003 0.000 1.187 126 Q CA 0.438 56.233 55.803 -0.012 0.000 0.922 126 Q CB -0.307 28.421 28.738 -0.017 0.000 1.323 126 Q HN 0.541 nan 8.270 nan 0.000 0.432 127 N N 0.000 118.710 118.700 0.017 0.000 1.763 127 N HA 0.000 4.740 4.740 0.000 0.000 0.220 127 N CA 0.000 53.069 53.050 0.031 0.000 0.885 127 N CB 0.000 38.514 38.487 0.046 0.000 1.341 127 N HN 0.000 nan 8.380 nan 0.000 0.667