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 3oat_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL DI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.061 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.628 32.600 0.046 0.000 1.302 2 K N -0.002 120.432 120.400 0.057 0.000 2.579 2 K HA 0.008 4.328 4.320 0.000 0.000 0.277 2 K C -0.210 176.456 176.600 0.111 0.000 0.985 2 K CA 0.741 57.068 56.287 0.067 0.000 1.088 2 K CB -0.683 31.849 32.500 0.053 0.000 0.836 2 K HN 0.587 nan 8.250 nan 0.000 0.487 3 T N 1.036 115.671 114.554 0.135 0.000 2.919 3 T HA 0.203 4.553 4.350 0.000 0.000 0.302 3 T C 0.432 175.340 174.700 0.347 0.000 1.031 3 T CA -0.928 61.322 62.100 0.250 0.000 1.127 3 T CB 0.216 69.216 68.868 0.220 0.000 0.952 3 T HN 0.432 nan 8.240 nan 0.000 0.540 4 F N 2.155 122.265 119.950 0.267 0.000 2.647 4 F HA 0.250 4.777 4.527 0.000 0.000 0.363 4 F C 0.316 176.130 175.800 0.023 0.000 1.130 4 F CA 0.606 58.641 58.000 0.059 0.000 1.351 4 F CB 0.235 39.142 39.000 -0.155 0.000 1.026 4 F HN 0.677 nan 8.300 nan 0.000 0.607 5 T N 5.849 119.661 114.554 -1.236 0.000 2.937 5 T HA 0.577 4.927 4.350 0.000 0.000 0.297 5 T C -0.654 173.276 174.700 -1.283 0.000 0.991 5 T CA -0.091 61.382 62.100 -1.046 0.000 0.990 5 T CB 0.916 69.621 68.868 -0.271 0.000 0.991 5 T HN 0.948 nan 8.240 nan 0.000 0.440 6 A N 4.441 126.621 122.820 -1.066 0.000 2.584 6 A HA 0.261 4.581 4.320 0.000 0.000 0.239 6 A C 0.172 177.578 177.584 -0.297 0.000 1.043 6 A CA 0.586 52.364 52.037 -0.432 0.000 0.756 6 A CB -0.023 18.853 19.000 -0.207 0.000 0.963 6 A HN 0.746 nan 8.150 nan 0.000 0.511 7 K N 3.698 124.006 120.400 -0.153 0.000 2.244 7 K HA 0.384 4.704 4.320 0.000 0.000 0.260 7 K C -2.261 174.312 176.600 -0.045 0.000 0.951 7 K CA -1.873 54.362 56.287 -0.088 0.000 0.826 7 K CB 1.762 34.232 32.500 -0.049 0.000 1.108 7 K HN 0.306 nan 8.250 nan 0.000 0.433 8 P HA -0.178 nan 4.420 nan 0.000 0.223 8 P C 0.605 177.910 177.300 0.007 0.000 1.144 8 P CA 1.113 64.202 63.100 -0.018 0.000 0.783 8 P CB 0.364 32.061 31.700 -0.005 0.000 0.771 9 E N -1.010 119.196 120.200 0.010 0.000 2.474 9 E HA -0.006 4.344 4.350 0.000 0.000 0.194 9 E C 1.372 177.987 176.600 0.026 0.000 1.041 9 E CA 0.835 57.247 56.400 0.021 0.000 0.874 9 E CB -0.581 29.130 29.700 0.019 0.000 0.914 9 E HN 0.285 nan 8.360 nan 0.000 0.498 10 T N -3.632 110.937 114.554 0.025 0.000 2.969 10 T HA 0.187 4.537 4.350 0.000 0.000 0.258 10 T C 0.545 175.269 174.700 0.040 0.000 0.962 10 T CA 0.041 62.161 62.100 0.033 0.000 0.903 10 T CB -0.268 68.621 68.868 0.036 0.000 1.177 10 T HN -0.147 nan 8.240 nan 0.000 0.511 11 V N 2.890 122.825 119.914 0.034 0.000 2.752 11 V HA 0.052 4.172 4.120 0.000 0.000 0.306 11 V C 1.698 177.825 176.094 0.055 0.000 1.099 11 V CA 0.404 62.727 62.300 0.038 0.000 1.240 11 V CB 0.262 32.097 31.823 0.020 0.000 0.887 11 V HN 0.403 nan 8.190 nan 0.000 0.499 12 K N 3.103 123.538 120.400 0.059 0.000 2.128 12 K HA 0.025 4.345 4.320 0.000 0.000 0.202 12 K C 1.287 177.955 176.600 0.114 0.000 1.050 12 K CA 0.453 56.785 56.287 0.075 0.000 0.966 12 K CB 0.140 32.675 32.500 0.058 0.000 0.759 12 K HN 0.789 nan 8.250 nan 0.000 0.454 13 R N -0.191 120.372 120.500 0.104 0.000 3.891 13 R HA -0.184 4.156 4.340 0.000 0.000 0.187 13 R C -0.661 175.748 176.300 0.181 0.000 0.508 13 R CA 1.890 58.067 56.100 0.128 0.000 0.932 13 R CB -2.031 28.410 30.300 0.235 0.000 0.917 13 R HN 0.488 nan 8.270 nan 0.000 0.590 14 D N -2.216 118.336 120.400 0.254 0.000 10.643 14 D HA -0.121 4.519 4.640 0.000 0.000 0.329 14 D C -0.980 175.413 176.300 0.156 0.000 3.152 14 D CA 1.349 55.478 54.000 0.215 0.000 2.736 14 D CB -0.736 40.129 40.800 0.108 0.000 1.245 14 D HN 0.296 nan 8.370 nan 0.000 0.951 15 W N 0.735 121.941 121.300 -0.156 0.000 2.606 15 W HA 0.660 5.320 4.660 0.000 0.000 0.332 15 W C -0.057 176.203 176.519 -0.432 0.000 1.052 15 W CA -0.198 57.084 57.345 -0.105 0.000 1.223 15 W CB 1.031 30.439 29.460 -0.087 0.000 1.383 15 W HN 0.261 nan 8.180 nan 0.000 0.524 16 Y N 0.469 120.907 120.300 0.229 0.000 2.615 16 Y HA 0.678 5.228 4.550 0.000 0.000 0.341 16 Y C -0.539 175.434 175.900 0.121 0.000 1.089 16 Y CA -1.505 56.683 58.100 0.147 0.000 1.049 16 Y CB 1.580 40.086 38.460 0.077 0.000 1.296 16 Y HN -0.047 nan 8.280 nan 0.000 0.470 17 V N 2.280 122.351 119.914 0.261 0.000 2.531 17 V HA 0.599 4.719 4.120 0.000 0.000 0.301 17 V C -0.957 175.215 176.094 0.130 0.000 1.034 17 V CA -0.846 61.544 62.300 0.149 0.000 0.865 17 V CB 1.588 33.481 31.823 0.116 0.000 0.995 17 V HN 0.516 nan 8.190 nan 0.000 0.424 18 V N 2.870 122.840 119.914 0.094 0.000 2.555 18 V HA 0.461 4.581 4.120 0.000 0.000 0.302 18 V C -0.633 175.503 176.094 0.070 0.000 1.038 18 V CA -0.489 61.855 62.300 0.074 0.000 0.887 18 V CB 2.145 34.000 31.823 0.052 0.000 0.991 18 V HN 0.973 nan 8.190 nan 0.000 0.434 19 D N 3.725 124.164 120.400 0.064 0.000 2.317 19 D HA 0.471 5.111 4.640 0.000 0.000 0.234 19 D C 0.451 176.784 176.300 0.056 0.000 1.112 19 D CA -0.332 53.705 54.000 0.062 0.000 0.840 19 D CB 1.871 42.705 40.800 0.056 0.000 1.078 19 D HN 0.635 nan 8.370 nan 0.000 0.486 20 A N 3.641 126.498 122.820 0.061 0.000 2.579 20 A HA 0.197 4.517 4.320 0.000 0.000 0.273 20 A C 1.400 179.020 177.584 0.061 0.000 1.363 20 A CA -0.235 51.838 52.037 0.060 0.000 0.953 20 A CB -0.388 18.652 19.000 0.067 0.000 1.034 20 A HN 0.593 nan 8.150 nan 0.000 0.536 21 T N 0.080 114.667 114.554 0.054 0.000 4.316 21 T HA 0.059 4.409 4.350 0.000 0.000 0.203 21 T C 2.006 176.737 174.700 0.053 0.000 0.852 21 T CA 1.217 63.349 62.100 0.053 0.000 2.337 21 T CB -0.586 68.309 68.868 0.045 0.000 1.461 21 T HN 0.508 nan 8.240 nan 0.000 0.301 22 G N 1.558 110.384 108.800 0.044 0.000 2.615 22 G HA2 -0.102 3.858 3.960 0.000 0.000 0.213 22 G HA3 -0.102 3.858 3.960 0.000 0.000 0.213 22 G C 0.355 175.278 174.900 0.039 0.000 1.135 22 G CA 0.386 45.510 45.100 0.040 0.000 0.772 22 G HN 0.421 nan 8.290 nan 0.000 0.542 23 K N 1.030 121.455 120.400 0.043 0.000 2.448 23 K HA 0.121 4.441 4.320 0.000 0.000 0.278 23 K C 0.470 177.096 176.600 0.043 0.000 1.009 23 K CA 0.062 56.373 56.287 0.039 0.000 0.995 23 K CB 0.667 33.191 32.500 0.039 0.000 0.917 23 K HN 0.069 nan 8.250 nan 0.000 0.481 24 T N 4.345 118.917 114.554 0.030 0.000 2.775 24 T HA 0.020 4.370 4.350 0.000 0.000 0.287 24 T C 0.403 175.125 174.700 0.038 0.000 0.909 24 T CA -0.813 61.303 62.100 0.025 0.000 1.081 24 T CB -0.059 68.814 68.868 0.007 0.000 0.891 24 T HN 0.421 nan 8.240 nan 0.000 0.544 25 L N 5.655 126.916 121.223 0.064 0.000 2.700 25 L HA 0.270 4.610 4.340 0.000 0.000 0.276 25 L C 1.201 178.112 176.870 0.069 0.000 1.200 25 L CA 2.327 57.222 54.840 0.091 0.000 0.951 25 L CB -0.838 41.319 42.059 0.164 0.000 1.226 25 L HN 1.136 nan 8.230 nan 0.000 0.489 26 G N 5.076 113.912 108.800 0.059 0.000 2.391 26 G HA2 -0.246 3.714 3.960 0.000 0.000 0.204 26 G HA3 -0.246 3.714 3.960 0.000 0.000 0.204 26 G C 1.168 176.083 174.900 0.025 0.000 1.012 26 G CA 0.295 45.422 45.100 0.045 0.000 0.651 26 G HN 0.621 nan 8.290 nan 0.000 0.494 27 R N -0.383 120.129 120.500 0.020 0.000 2.237 27 R HA 0.473 4.813 4.340 0.000 0.000 0.195 27 R C 2.395 178.702 176.300 0.011 0.000 0.956 27 R CA 0.858 56.965 56.100 0.011 0.000 1.029 27 R CB -0.024 30.281 30.300 0.007 0.000 0.972 27 R HN 0.404 nan 8.270 nan 0.000 0.493 28 L N 0.230 121.465 121.223 0.020 0.000 2.102 28 L HA 0.137 4.477 4.340 0.000 0.000 0.202 28 L C 2.183 179.062 176.870 0.015 0.000 1.076 28 L CA 1.581 56.432 54.840 0.018 0.000 0.761 28 L CB -0.423 41.656 42.059 0.033 0.000 0.921 28 L HN 0.075 nan 8.230 nan 0.000 0.444 29 A N -1.064 121.775 122.820 0.031 0.000 1.927 29 A HA -0.302 4.018 4.320 0.000 0.000 0.220 29 A C 2.358 179.949 177.584 0.011 0.000 1.185 29 A CA 2.659 54.716 52.037 0.034 0.000 0.639 29 A CB -1.442 17.590 19.000 0.054 0.000 0.820 29 A HN 0.531 nan 8.150 nan 0.000 0.451 30 T N -1.070 113.487 114.554 0.005 0.000 2.674 30 T HA -0.116 4.234 4.350 0.000 0.000 0.265 30 T C 2.006 176.686 174.700 -0.033 0.000 1.039 30 T CA 1.506 63.600 62.100 -0.010 0.000 1.150 30 T CB -0.222 68.642 68.868 -0.007 0.000 0.864 30 T HN 0.490 nan 8.240 nan 0.000 0.427 31 E N 0.801 120.978 120.200 -0.038 0.000 2.031 31 E HA -0.054 4.296 4.350 0.000 0.000 0.193 31 E C 2.414 178.956 176.600 -0.098 0.000 0.994 31 E CA 0.745 57.104 56.400 -0.068 0.000 0.800 31 E CB -0.507 29.160 29.700 -0.056 0.000 0.752 31 E HN 0.446 nan 8.360 nan 0.000 0.447 32 L N 0.376 121.555 121.223 -0.072 0.000 2.010 32 L HA -0.300 4.040 4.340 0.000 0.000 0.219 32 L C 2.522 179.329 176.870 -0.104 0.000 1.077 32 L CA 1.807 56.596 54.840 -0.085 0.000 0.773 32 L CB -0.641 41.392 42.059 -0.043 0.000 0.892 32 L HN 0.124 nan 8.230 nan 0.000 0.436 33 A N 0.242 123.022 122.820 -0.068 0.000 2.067 33 A HA -0.175 4.145 4.320 0.000 0.000 0.219 33 A C 2.234 179.754 177.584 -0.106 0.000 1.158 33 A CA 1.471 53.471 52.037 -0.062 0.000 0.661 33 A CB -0.457 18.532 19.000 -0.019 0.000 0.801 33 A HN 0.599 nan 8.150 nan 0.000 0.452 34 R N -0.793 119.622 120.500 -0.141 0.000 2.127 34 R HA 0.092 4.432 4.340 0.000 0.000 0.217 34 R C 2.043 178.135 176.300 -0.347 0.000 1.074 34 R CA 0.748 56.737 56.100 -0.186 0.000 0.991 34 R CB -0.328 29.881 30.300 -0.152 0.000 0.895 34 R HN 0.371 nan 8.270 nan 0.000 0.450 35 R N 0.653 120.901 120.500 -0.419 0.000 2.062 35 R HA 0.012 4.352 4.340 0.000 0.000 0.229 35 R C 2.025 178.107 176.300 -0.362 0.000 1.128 35 R CA 0.757 56.476 56.100 -0.634 0.000 0.960 35 R CB -0.507 29.524 30.300 -0.448 0.000 0.855 35 R HN 0.060 nan 8.270 nan 0.000 0.432 36 L N 1.171 122.243 121.223 -0.253 0.000 2.270 36 L HA -0.190 4.150 4.340 0.000 0.000 0.217 36 L C 2.048 178.815 176.870 -0.171 0.000 1.107 36 L CA 1.701 56.418 54.840 -0.206 0.000 0.772 36 L CB -0.490 41.478 42.059 -0.152 0.000 0.902 36 L HN 0.125 nan 8.230 nan 0.000 0.439 37 R N -1.835 118.568 120.500 -0.162 0.000 2.397 37 R HA 0.205 4.545 4.340 0.000 0.000 0.241 37 R C 1.273 177.529 176.300 -0.073 0.000 0.914 37 R CA 0.685 56.724 56.100 -0.102 0.000 1.071 37 R CB 0.312 30.566 30.300 -0.077 0.000 1.116 37 R HN 0.338 nan 8.270 nan 0.000 0.524 38 G N 1.511 110.259 108.800 -0.087 0.000 2.184 38 G HA2 -0.329 3.631 3.960 0.000 0.000 0.264 38 G HA3 -0.329 3.631 3.960 0.000 0.000 0.264 38 G C 0.605 175.584 174.900 0.133 0.000 0.975 38 G CA 0.486 45.627 45.100 0.069 0.000 0.642 38 G HN 0.343 nan 8.290 nan 0.000 0.536 39 K N 0.867 121.251 120.400 -0.026 0.000 2.643 39 K HA -0.024 4.296 4.320 0.000 0.000 0.193 39 K C 1.069 177.727 176.600 0.096 0.000 1.027 39 K CA 1.032 57.329 56.287 0.016 0.000 1.033 39 K CB -0.400 32.077 32.500 -0.040 0.000 0.827 39 K HN 0.912 nan 8.250 nan 0.000 0.500 40 H N -2.038 117.027 119.070 -0.008 0.000 2.505 40 H HA 0.252 4.808 4.556 0.000 0.000 0.260 40 H C -0.087 175.247 175.328 0.010 0.000 1.232 40 H CA -0.672 55.373 56.048 -0.006 0.000 0.991 40 H CB 0.350 30.095 29.762 -0.030 0.000 1.729 40 H HN 0.053 nan 8.280 nan 0.000 0.561 41 K N -0.038 120.444 120.400 0.137 0.000 3.009 41 K HA 0.360 4.680 4.320 0.000 0.000 0.281 41 K C 0.112 176.759 176.600 0.078 0.000 2.670 41 K CA -0.039 56.275 56.287 0.045 0.000 1.497 41 K CB 0.128 32.605 32.500 -0.037 0.000 2.907 41 K HN 0.028 nan 8.250 nan 0.000 0.366 42 A N 1.649 124.527 122.820 0.097 0.000 2.795 42 A HA 0.185 4.505 4.320 0.000 0.000 0.282 42 A C 0.979 178.677 177.584 0.189 0.000 0.964 42 A CA -0.278 51.843 52.037 0.141 0.000 1.045 42 A CB 0.237 19.264 19.000 0.045 0.000 1.174 42 A HN 0.457 nan 8.150 nan 0.000 0.493 43 E N 0.245 120.557 120.200 0.187 0.000 2.049 43 E HA -0.237 4.113 4.350 0.000 0.000 0.198 43 E C 0.450 177.170 176.600 0.200 0.000 1.007 43 E CA 1.038 57.526 56.400 0.147 0.000 0.809 43 E CB -0.361 29.414 29.700 0.125 0.000 0.749 43 E HN 0.629 nan 8.360 nan 0.000 0.450 44 Y N 2.063 122.406 120.300 0.071 0.000 2.735 44 Y HA -0.275 4.275 4.550 0.000 0.000 0.332 44 Y C -0.565 175.367 175.900 0.053 0.000 1.174 44 Y CA 1.689 59.844 58.100 0.092 0.000 1.177 44 Y CB -1.421 37.133 38.460 0.157 0.000 1.266 44 Y HN 0.148 nan 8.280 nan 0.000 0.353 45 T N 5.722 120.476 114.554 0.334 0.000 3.699 45 T HA 0.001 4.351 4.350 0.000 0.000 0.363 45 T C -2.732 171.954 174.700 -0.024 0.000 0.725 45 T CA -0.093 62.038 62.100 0.052 0.000 1.929 45 T CB -0.566 68.196 68.868 -0.176 0.000 1.727 45 T HN 0.332 nan 8.240 nan 0.000 0.816 46 P HA 0.262 nan 4.420 nan 0.000 0.266 46 P C 0.537 177.885 177.300 0.081 0.000 1.381 46 P CA 0.133 63.268 63.100 0.058 0.000 0.940 46 P CB -0.322 31.426 31.700 0.081 0.000 1.435 47 H N -3.154 115.921 119.070 0.008 0.000 2.586 47 H HA 0.387 4.943 4.556 0.000 0.000 0.273 47 H C -0.125 175.199 175.328 -0.007 0.000 0.997 47 H CA -0.373 55.674 56.048 -0.002 0.000 1.177 47 H CB -0.061 29.697 29.762 -0.007 0.000 1.471 47 H HN -0.215 nan 8.280 nan 0.000 0.538 48 V N 1.784 121.540 119.914 -0.264 0.000 2.443 48 V HA 0.047 4.167 4.120 0.000 0.000 0.293 48 V C -0.405 175.620 176.094 -0.116 0.000 1.021 48 V CA -1.175 60.994 62.300 -0.219 0.000 0.848 48 V CB 1.662 33.281 31.823 -0.342 0.000 0.998 48 V HN 0.341 nan 8.190 nan 0.000 0.424 49 D N 4.009 124.364 120.400 -0.074 0.000 2.356 49 D HA -0.015 4.625 4.640 0.000 0.000 0.272 49 D C 1.214 177.474 176.300 -0.067 0.000 1.337 49 D CA 0.392 54.351 54.000 -0.068 0.000 0.970 49 D CB 1.142 41.900 40.800 -0.071 0.000 1.092 49 D HN 0.753 nan 8.370 nan 0.000 0.516 50 T N 0.657 115.182 114.554 -0.048 0.000 3.105 50 T HA 0.339 4.689 4.350 0.000 0.000 0.253 50 T C 1.123 175.825 174.700 0.002 0.000 1.047 50 T CA -0.345 61.746 62.100 -0.014 0.000 0.944 50 T CB 0.442 69.320 68.868 0.018 0.000 1.016 50 T HN 0.252 nan 8.240 nan 0.000 0.544 51 G N 0.976 109.742 108.800 -0.057 0.000 2.570 51 G HA2 0.462 4.423 3.960 0.000 0.000 0.276 51 G HA3 0.462 4.423 3.960 0.000 0.000 0.276 51 G C -0.762 174.081 174.900 -0.095 0.000 1.346 51 G CA -0.478 44.579 45.100 -0.071 0.000 1.034 51 G HN 0.299 nan 8.290 nan 0.000 0.512 52 D N -1.862 118.469 120.400 -0.114 0.000 2.467 52 D HA 0.365 5.005 4.640 0.000 0.000 0.245 52 D C -1.065 175.008 176.300 -0.379 0.000 1.038 52 D CA -0.221 53.730 54.000 -0.080 0.000 1.038 52 D CB 1.111 42.064 40.800 0.254 0.000 1.278 52 D HN 0.269 nan 8.370 nan 0.000 0.564 53 Y N 0.509 120.582 120.300 -0.377 0.000 2.383 53 Y HA 0.341 4.891 4.550 0.000 0.000 0.344 53 Y C 0.322 175.965 175.900 -0.428 0.000 0.986 53 Y CA -0.907 56.725 58.100 -0.779 0.000 1.175 53 Y CB 0.831 38.018 38.460 -2.122 0.000 1.152 53 Y HN 0.137 nan 8.280 nan 0.000 0.511 54 I N 5.428 125.886 120.570 -0.187 0.000 2.382 54 I HA 0.465 4.635 4.170 0.000 0.000 0.286 54 I C -0.841 175.271 176.117 -0.009 0.000 1.002 54 I CA -1.323 59.967 61.300 -0.017 0.000 1.135 54 I CB 0.790 38.774 38.000 -0.026 0.000 1.288 54 I HN 0.472 nan 8.210 nan 0.000 0.448 55 I N 7.899 128.524 120.570 0.092 0.000 2.396 55 I HA 0.565 4.735 4.170 0.000 0.000 0.289 55 I C -0.624 175.553 176.117 0.100 0.000 1.056 55 I CA 0.144 61.523 61.300 0.132 0.000 1.365 55 I CB 0.922 38.978 38.000 0.093 0.000 1.407 55 I HN 0.408 nan 8.210 nan 0.000 0.509 56 V N 7.122 127.112 119.914 0.126 0.000 3.036 56 V HA 0.558 4.678 4.120 0.000 0.000 0.308 56 V C -0.050 176.138 176.094 0.156 0.000 1.070 56 V CA -0.605 61.760 62.300 0.109 0.000 1.056 56 V CB 1.487 33.356 31.823 0.077 0.000 1.084 56 V HN 0.714 nan 8.190 nan 0.000 0.471 57 L N 2.008 123.304 121.223 0.121 0.000 2.505 57 L HA 0.470 4.810 4.340 0.000 0.000 0.259 57 L C -0.193 176.737 176.870 0.100 0.000 0.952 57 L CA -0.496 54.418 54.840 0.122 0.000 0.840 57 L CB 1.349 43.462 42.059 0.091 0.000 1.358 57 L HN 0.792 nan 8.230 nan 0.000 0.409 58 N N 1.653 120.413 118.700 0.100 0.000 2.727 58 N HA -0.214 4.526 4.740 0.000 0.000 0.251 58 N C 1.077 176.632 175.510 0.075 0.000 1.040 58 N CA 0.734 53.831 53.050 0.078 0.000 0.712 58 N CB -0.334 38.191 38.487 0.063 0.000 0.912 58 N HN 0.795 nan 8.380 nan 0.000 0.545 59 A N 0.830 123.698 122.820 0.080 0.000 1.865 59 A HA -0.261 4.059 4.320 0.000 0.000 0.217 59 A C 1.967 179.580 177.584 0.048 0.000 1.191 59 A CA 2.172 54.246 52.037 0.062 0.000 0.623 59 A CB -0.427 18.602 19.000 0.048 0.000 0.826 59 A HN 0.672 nan 8.150 nan 0.000 0.444 60 D N 0.316 120.736 120.400 0.033 0.000 2.203 60 D HA -0.215 4.425 4.640 0.000 0.000 0.199 60 D C 1.320 177.651 176.300 0.051 0.000 0.997 60 D CA 1.803 55.815 54.000 0.018 0.000 0.863 60 D CB -0.530 40.278 40.800 0.013 0.000 0.928 60 D HN 0.556 nan 8.370 nan 0.000 0.458 61 K N 0.141 120.578 120.400 0.062 0.000 2.458 61 K HA 0.173 4.493 4.320 0.000 0.000 0.194 61 K C 0.409 177.065 176.600 0.093 0.000 1.024 61 K CA -0.313 56.018 56.287 0.073 0.000 1.108 61 K CB 0.672 33.207 32.500 0.058 0.000 0.846 61 K HN 0.059 nan 8.250 nan 0.000 0.518 62 V N 1.486 121.468 119.914 0.114 0.000 3.178 62 V HA 0.107 4.227 4.120 0.000 0.000 0.306 62 V C -0.028 176.166 176.094 0.165 0.000 1.107 62 V CA -0.024 62.359 62.300 0.137 0.000 1.195 62 V CB 0.819 32.743 31.823 0.169 0.000 0.993 62 V HN 0.337 nan 8.190 nan 0.000 0.493 63 A N 4.468 127.358 122.820 0.116 0.000 2.330 63 A HA 0.713 5.033 4.320 0.000 0.000 0.329 63 A C 0.270 177.856 177.584 0.004 0.000 1.135 63 A CA -0.021 52.053 52.037 0.062 0.000 0.817 63 A CB 2.014 21.035 19.000 0.034 0.000 1.269 63 A HN 0.955 nan 8.150 nan 0.000 0.469 64 V N -0.211 119.645 119.914 -0.097 0.000 3.250 64 V HA 0.268 4.388 4.120 0.000 0.000 0.240 64 V C 0.744 176.739 176.094 -0.165 0.000 1.275 64 V CA 1.752 63.916 62.300 -0.227 0.000 1.206 64 V CB -0.216 31.238 31.823 -0.615 0.000 0.976 64 V HN 1.463 nan 8.190 nan 0.000 0.467 65 T N -1.345 113.138 114.554 -0.118 0.000 0.541 65 T HA 0.125 4.475 4.350 0.000 0.000 0.774 65 T C 0.550 175.190 174.700 -0.100 0.000 0.992 65 T CA 0.572 62.621 62.100 -0.085 0.000 4.077 65 T CB -1.216 67.612 68.868 -0.066 0.000 2.303 65 T HN 2.072 nan 8.240 nan 0.000 0.398 66 G N 2.133 110.891 108.800 -0.069 0.000 2.614 66 G HA2 -0.368 3.592 3.960 0.000 0.000 0.303 66 G HA3 -0.368 3.592 3.960 0.000 0.000 0.303 66 G C 0.575 175.434 174.900 -0.068 0.000 1.270 66 G CA 1.258 46.320 45.100 -0.063 0.000 0.988 66 G HN 1.196 nan 8.290 nan 0.000 0.551 67 N N 0.335 118.995 118.700 -0.067 0.000 2.205 67 N HA 0.183 4.923 4.740 0.000 0.000 0.201 67 N C 1.911 177.369 175.510 -0.088 0.000 1.128 67 N CA 0.478 53.491 53.050 -0.061 0.000 0.867 67 N CB 0.180 38.645 38.487 -0.036 0.000 0.996 67 N HN 0.568 nan 8.380 nan 0.000 0.503 68 K N 0.647 120.965 120.400 -0.136 0.000 2.127 68 K HA -0.312 4.008 4.320 0.000 0.000 0.212 68 K C 1.817 178.274 176.600 -0.238 0.000 1.050 68 K CA 1.365 57.534 56.287 -0.196 0.000 0.929 68 K CB -0.139 32.190 32.500 -0.285 0.000 0.715 68 K HN 0.210 nan 8.250 nan 0.000 0.457 69 R N 0.822 121.140 120.500 -0.303 0.000 2.117 69 R HA -0.160 4.180 4.340 0.000 0.000 0.243 69 R C 1.887 178.263 176.300 0.128 0.000 1.143 69 R CA 2.245 58.215 56.100 -0.217 0.000 0.968 69 R CB -0.167 30.082 30.300 -0.084 0.000 0.863 69 R HN 0.446 nan 8.270 nan 0.000 0.444 70 T N -4.277 110.309 114.554 0.053 0.000 3.010 70 T HA 0.167 4.517 4.350 0.000 0.000 0.257 70 T C 0.362 175.095 174.700 0.055 0.000 1.020 70 T CA 0.055 62.203 62.100 0.080 0.000 0.938 70 T CB 0.478 69.375 68.868 0.049 0.000 1.049 70 T HN 0.094 nan 8.240 nan 0.000 0.522 71 D N 0.556 120.970 120.400 0.024 0.000 2.433 71 D HA 0.277 4.917 4.640 0.000 0.000 0.211 71 D C 0.507 176.801 176.300 -0.011 0.000 1.114 71 D CA -0.171 53.831 54.000 0.003 0.000 0.837 71 D CB 0.408 41.199 40.800 -0.015 0.000 0.984 71 D HN 0.314 nan 8.370 nan 0.000 0.505 72 K N 0.574 120.979 120.400 0.008 0.000 2.180 72 K HA 0.104 4.424 4.320 0.000 0.000 0.251 72 K C 1.493 178.025 176.600 -0.114 0.000 1.014 72 K CA -0.143 56.111 56.287 -0.056 0.000 0.913 72 K CB 1.628 34.107 32.500 -0.034 0.000 1.008 72 K HN -0.142 nan 8.250 nan 0.000 0.490 73 V N -0.401 119.380 119.914 -0.222 0.000 2.256 73 V HA -0.129 3.991 4.120 0.000 0.000 0.240 73 V C 0.358 176.233 176.094 -0.366 0.000 1.036 73 V CA 0.419 62.557 62.300 -0.270 0.000 1.008 73 V CB -1.147 30.659 31.823 -0.028 0.000 0.648 73 V HN 0.817 nan 8.190 nan 0.000 0.453 74 Y N 0.765 121.016 120.300 -0.081 0.000 2.902 74 Y HA -0.218 4.332 4.550 0.000 0.000 0.196 74 Y C -0.132 175.717 175.900 -0.086 0.000 1.505 74 Y CA 0.511 58.590 58.100 -0.035 0.000 1.007 74 Y CB -1.914 36.536 38.460 -0.016 0.000 1.550 74 Y HN 0.412 nan 8.280 nan 0.000 0.326 75 Y N 1.826 122.252 120.300 0.210 0.000 2.446 75 Y HA 0.621 5.171 4.550 0.000 0.000 0.338 75 Y C 0.469 176.522 175.900 0.254 0.000 1.055 75 Y CA -0.797 57.410 58.100 0.178 0.000 1.101 75 Y CB 1.815 40.334 38.460 0.098 0.000 1.221 75 Y HN 0.555 nan 8.280 nan 0.000 0.460 76 H N -1.692 117.526 119.070 0.247 0.000 2.981 76 H HA 0.565 5.121 4.556 0.000 0.000 0.327 76 H C -2.176 173.259 175.328 0.179 0.000 1.342 76 H CA -1.109 55.051 56.048 0.186 0.000 1.123 76 H CB 1.703 31.543 29.762 0.130 0.000 1.851 76 H HN 0.771 nan 8.280 nan 0.000 0.531 77 H N 0.167 119.204 119.070 -0.055 0.000 2.589 77 H HA 0.246 4.802 4.556 0.000 0.000 0.351 77 H C 0.613 175.928 175.328 -0.022 0.000 1.074 77 H CA -0.237 55.748 56.048 -0.105 0.000 1.203 77 H CB 2.155 31.906 29.762 -0.017 0.000 1.558 77 H HN 0.919 nan 8.280 nan 0.000 0.522 78 T N 1.270 115.955 114.554 0.218 0.000 3.085 78 T HA 0.109 4.459 4.350 0.000 0.000 0.263 78 T C 1.632 176.547 174.700 0.359 0.000 1.127 78 T CA 0.781 63.056 62.100 0.291 0.000 1.103 78 T CB -0.148 68.847 68.868 0.211 0.000 0.921 78 T HN 0.955 nan 8.240 nan 0.000 0.510 79 G N 0.465 109.566 108.800 0.501 0.000 2.179 79 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 79 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 79 G C -0.036 174.892 174.900 0.047 0.000 0.977 79 G CA 0.373 45.511 45.100 0.062 0.000 0.641 79 G HN 0.758 nan 8.290 nan 0.000 0.533 80 H N -0.954 118.237 119.070 0.202 0.000 2.488 80 H HA 0.685 5.241 4.556 0.000 0.000 0.347 80 H C 1.484 176.891 175.328 0.131 0.000 1.174 80 H CA 0.042 56.160 56.048 0.118 0.000 1.307 80 H CB 1.231 31.030 29.762 0.061 0.000 1.517 80 H HN 0.412 nan 8.280 nan 0.000 0.554 81 I N 0.306 121.001 120.570 0.207 0.000 4.899 81 I HA -0.416 3.754 4.170 0.000 0.000 0.039 81 I C 0.554 176.732 176.117 0.102 0.000 0.635 81 I CA 2.371 63.748 61.300 0.128 0.000 0.249 81 I CB -0.744 37.319 38.000 0.104 0.000 0.341 81 I HN 0.850 nan 8.210 nan 0.000 0.151 82 G N 0.861 109.695 108.800 0.058 0.000 4.412 82 G HA2 0.565 4.525 3.960 0.000 0.000 0.262 82 G HA3 0.565 4.525 3.960 0.000 0.000 0.262 82 G C -0.178 174.644 174.900 -0.130 0.000 1.142 82 G CA 0.346 45.447 45.100 0.002 0.000 0.783 82 G HN 1.029 nan 8.290 nan 0.000 0.533 83 G N 0.826 109.481 108.800 -0.241 0.000 3.515 83 G HA2 0.407 4.367 3.960 0.000 0.000 0.288 83 G HA3 0.407 4.367 3.960 0.000 0.000 0.288 83 G C -0.227 174.241 174.900 -0.720 0.000 1.012 83 G CA -0.364 44.535 45.100 -0.335 0.000 1.689 83 G HN 0.493 nan 8.290 nan 0.000 0.572 84 I N 1.431 121.687 120.570 -0.523 0.000 2.317 84 I HA 0.305 4.475 4.170 0.000 0.000 0.286 84 I C 0.209 176.202 176.117 -0.206 0.000 1.119 84 I CA -1.236 59.829 61.300 -0.391 0.000 1.228 84 I CB 0.010 37.885 38.000 -0.208 0.000 1.476 84 I HN -0.019 nan 8.210 nan 0.000 0.514 85 K N 5.723 125.939 120.400 -0.307 0.000 2.436 85 K HA 0.214 4.534 4.320 0.000 0.000 0.275 85 K C -0.258 176.320 176.600 -0.037 0.000 0.999 85 K CA 0.027 56.195 56.287 -0.198 0.000 0.980 85 K CB 0.652 32.961 32.500 -0.320 0.000 0.919 85 K HN 0.731 nan 8.250 nan 0.000 0.484 86 Q N -0.628 119.191 119.800 0.032 0.000 2.482 86 Q HA 0.791 5.131 4.340 0.000 0.000 0.286 86 Q C -1.768 174.220 176.000 -0.021 0.000 1.007 86 Q CA -1.192 54.614 55.803 0.005 0.000 0.801 86 Q CB 2.188 30.849 28.738 -0.128 0.000 1.455 86 Q HN 0.555 nan 8.270 nan 0.000 0.398 87 A N 0.357 123.148 122.820 -0.048 0.000 2.590 87 A HA 0.680 5.000 4.320 0.000 0.000 0.296 87 A C -1.033 176.586 177.584 0.057 0.000 1.050 87 A CA -0.320 51.720 52.037 0.005 0.000 0.697 87 A CB 1.766 20.783 19.000 0.029 0.000 1.277 87 A HN 0.694 nan 8.150 nan 0.000 0.411 88 T N 0.140 114.732 114.554 0.063 0.000 2.902 88 T HA 0.483 4.833 4.350 0.000 0.000 0.280 88 T C 1.145 175.985 174.700 0.235 0.000 0.992 88 T CA 0.086 62.262 62.100 0.126 0.000 1.015 88 T CB 0.278 69.193 68.868 0.078 0.000 1.044 88 T HN 0.870 nan 8.240 nan 0.000 0.520 89 F N 2.064 122.123 119.950 0.181 0.000 2.043 89 F HA -0.151 4.376 4.527 0.000 0.000 0.297 89 F C 2.329 178.194 175.800 0.110 0.000 1.121 89 F CA 2.561 60.701 58.000 0.234 0.000 1.199 89 F CB -0.261 38.842 39.000 0.171 0.000 0.968 89 F HN 0.877 nan 8.300 nan 0.000 0.478 90 E N -0.354 120.031 120.200 0.309 0.000 2.209 90 E HA -0.253 4.097 4.350 0.000 0.000 0.196 90 E C 1.828 178.421 176.600 -0.013 0.000 0.993 90 E CA 1.721 58.211 56.400 0.150 0.000 0.819 90 E CB -0.733 29.070 29.700 0.171 0.000 0.745 90 E HN 0.621 nan 8.360 nan 0.000 0.477 91 E N 0.227 120.422 120.200 -0.009 0.000 2.107 91 E HA -0.102 4.248 4.350 0.000 0.000 0.191 91 E C 2.127 178.660 176.600 -0.113 0.000 0.982 91 E CA 0.953 57.329 56.400 -0.041 0.000 0.809 91 E CB -0.018 29.675 29.700 -0.012 0.000 0.756 91 E HN 0.303 nan 8.360 nan 0.000 0.459 92 M N 0.559 120.042 119.600 -0.194 0.000 2.059 92 M HA -0.161 4.319 4.480 0.000 0.000 0.259 92 M C 2.357 178.488 176.300 -0.281 0.000 1.072 92 M CA 1.176 56.300 55.300 -0.294 0.000 1.117 92 M CB -0.737 31.561 32.600 -0.503 0.000 1.320 92 M HN 0.149 nan 8.290 nan 0.000 0.408 93 I N 0.738 121.087 120.570 -0.368 0.000 2.229 93 I HA -0.287 3.883 4.170 0.000 0.000 0.250 93 I C 2.644 178.677 176.117 -0.140 0.000 1.096 93 I CA 1.775 62.918 61.300 -0.262 0.000 1.358 93 I CB -1.808 36.039 38.000 -0.256 0.000 1.047 93 I HN 0.225 nan 8.210 nan 0.000 0.422 94 A N 1.448 124.200 122.820 -0.114 0.000 1.855 94 A HA -0.151 4.169 4.320 0.000 0.000 0.215 94 A C 1.563 179.110 177.584 -0.061 0.000 1.191 94 A CA 1.047 53.045 52.037 -0.064 0.000 0.613 94 A CB -0.432 18.542 19.000 -0.043 0.000 0.829 94 A HN 0.568 nan 8.150 nan 0.000 0.442 95 R N -0.860 119.594 120.500 -0.076 0.000 2.247 95 R HA 0.590 4.930 4.340 0.000 0.000 0.329 95 R C -0.689 175.557 176.300 -0.090 0.000 1.014 95 R CA -0.586 55.474 56.100 -0.068 0.000 0.907 95 R CB 0.262 30.528 30.300 -0.057 0.000 1.146 95 R HN 0.280 nan 8.270 nan 0.000 0.499 96 R N 2.346 122.799 120.500 -0.078 0.000 2.532 96 R HA -0.102 4.238 4.340 0.000 0.000 0.317 96 R C -2.059 174.167 176.300 -0.124 0.000 1.026 96 R CA -0.020 56.029 56.100 -0.085 0.000 0.846 96 R CB -0.590 29.662 30.300 -0.080 0.000 2.375 96 R HN 0.557 nan 8.270 nan 0.000 0.497 97 P HA -0.142 nan 4.420 nan 0.000 0.216 97 P C 0.736 177.970 177.300 -0.110 0.000 1.153 97 P CA 1.069 64.085 63.100 -0.140 0.000 0.848 97 P CB 0.210 31.859 31.700 -0.085 0.000 0.787 98 E N -0.751 119.408 120.200 -0.068 0.000 2.301 98 E HA -0.249 4.101 4.350 0.000 0.000 0.202 98 E C 2.082 178.653 176.600 -0.049 0.000 1.017 98 E CA 1.129 57.503 56.400 -0.044 0.000 0.831 98 E CB -0.437 29.233 29.700 -0.051 0.000 0.742 98 E HN 0.030 nan 8.360 nan 0.000 0.491 99 R N -0.046 120.395 120.500 -0.098 0.000 2.073 99 R HA -0.055 4.285 4.340 0.000 0.000 0.229 99 R C 1.937 178.152 176.300 -0.141 0.000 1.120 99 R CA 0.937 56.965 56.100 -0.120 0.000 0.967 99 R CB -0.537 29.651 30.300 -0.185 0.000 0.862 99 R HN 0.083 nan 8.270 nan 0.000 0.436 100 V N 1.211 121.003 119.914 -0.203 0.000 2.231 100 V HA -0.326 3.794 4.120 0.000 0.000 0.248 100 V C 2.338 178.443 176.094 0.018 0.000 1.054 100 V CA 2.243 64.438 62.300 -0.174 0.000 1.015 100 V CB -0.552 31.163 31.823 -0.180 0.000 0.638 100 V HN 0.290 nan 8.190 nan 0.000 0.444 101 I N -0.303 120.292 120.570 0.041 0.000 2.179 101 I HA -0.224 3.946 4.170 0.000 0.000 0.242 101 I C 2.554 178.743 176.117 0.120 0.000 1.088 101 I CA 1.706 63.059 61.300 0.088 0.000 1.357 101 I CB -0.856 37.187 38.000 0.072 0.000 1.051 101 I HN 0.442 nan 8.210 nan 0.000 0.409 102 E N 1.350 121.626 120.200 0.127 0.000 2.026 102 E HA -0.297 4.053 4.350 0.000 0.000 0.206 102 E C 2.172 178.892 176.600 0.199 0.000 1.028 102 E CA 2.256 58.822 56.400 0.278 0.000 0.845 102 E CB -0.516 29.351 29.700 0.279 0.000 0.772 102 E HN 0.591 nan 8.360 nan 0.000 0.462 103 I N -0.396 120.211 120.570 0.062 0.000 2.502 103 I HA -0.234 3.936 4.170 0.000 0.000 0.258 103 I C 2.045 178.210 176.117 0.080 0.000 1.172 103 I CA 1.726 63.037 61.300 0.018 0.000 1.430 103 I CB -0.067 37.941 38.000 0.013 0.000 1.086 103 I HN 0.047 nan 8.210 nan 0.000 0.440 104 A N 0.964 123.860 122.820 0.127 0.000 1.843 104 A HA -0.066 4.254 4.320 0.000 0.000 0.213 104 A C 2.462 180.111 177.584 0.108 0.000 1.202 104 A CA 1.906 54.024 52.037 0.134 0.000 0.607 104 A CB -1.381 17.710 19.000 0.152 0.000 0.847 104 A HN 0.551 nan 8.150 nan 0.000 0.445 105 V N 0.129 120.126 119.914 0.137 0.000 2.667 105 V HA -0.165 3.955 4.120 0.000 0.000 0.252 105 V C 2.164 178.348 176.094 0.150 0.000 1.065 105 V CA 2.708 65.087 62.300 0.132 0.000 1.083 105 V CB -0.754 31.146 31.823 0.128 0.000 0.692 105 V HN 0.622 nan 8.190 nan 0.000 0.468 106 K N 1.075 121.565 120.400 0.151 0.000 2.001 106 K HA -0.139 4.181 4.320 0.000 0.000 0.214 106 K C 2.116 178.701 176.600 -0.025 0.000 1.050 106 K CA 2.341 58.599 56.287 -0.048 0.000 0.934 106 K CB -1.210 31.081 32.500 -0.349 0.000 0.718 106 K HN 0.547 nan 8.250 nan 0.000 0.443 107 G N 0.289 109.087 108.800 -0.002 0.000 2.537 107 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 107 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 107 G C 1.244 176.154 174.900 0.016 0.000 1.111 107 G CA 1.007 46.112 45.100 0.009 0.000 0.748 107 G HN 0.340 nan 8.290 nan 0.000 0.564 108 M N -0.692 118.925 119.600 0.028 0.000 2.461 108 M HA 0.323 4.803 4.480 0.000 0.000 0.255 108 M C 0.228 176.537 176.300 0.016 0.000 1.137 108 M CA 0.156 55.470 55.300 0.022 0.000 1.086 108 M CB 0.393 33.009 32.600 0.027 0.000 1.356 108 M HN -0.016 nan 8.290 nan 0.000 0.487 109 L N 1.850 123.087 121.223 0.024 0.000 2.379 109 L HA 0.358 4.698 4.340 0.000 0.000 0.269 109 L C -1.873 175.001 176.870 0.007 0.000 1.084 109 L CA -1.997 52.855 54.840 0.019 0.000 0.802 109 L CB -0.027 42.060 42.059 0.047 0.000 1.175 109 L HN -0.080 nan 8.230 nan 0.000 0.448 110 P HA 0.047 nan 4.420 nan 0.000 0.269 110 P C -0.338 176.960 177.300 -0.003 0.000 1.215 110 P CA -0.486 62.615 63.100 0.001 0.000 0.780 110 P CB 0.688 32.390 31.700 0.004 0.000 0.898 111 K N 1.014 121.411 120.400 -0.006 0.000 1.858 111 K HA -0.284 4.036 4.320 0.000 0.000 0.111 111 K C 1.079 177.673 176.600 -0.010 0.000 1.078 111 K CA 2.169 58.451 56.287 -0.007 0.000 0.417 111 K CB -2.475 30.023 32.500 -0.002 0.000 0.587 111 K HN 0.596 nan 8.250 nan 0.000 0.950 112 G N -1.454 107.344 108.800 -0.004 0.000 3.306 112 G HA2 0.438 4.398 3.960 0.000 0.000 0.202 112 G HA3 0.438 4.398 3.960 0.000 0.000 0.202 112 G C -1.734 173.168 174.900 0.004 0.000 1.673 112 G CA -0.101 44.996 45.100 -0.004 0.000 0.776 112 G HN 0.451 nan 8.290 nan 0.000 0.740 113 P HA -0.171 nan 4.420 nan 0.000 0.216 113 P C 2.136 179.447 177.300 0.018 0.000 1.167 113 P CA 1.210 64.318 63.100 0.013 0.000 0.933 113 P CB -0.016 31.693 31.700 0.015 0.000 0.793 114 L N -1.305 119.929 121.223 0.019 0.000 1.976 114 L HA -0.139 4.201 4.340 0.000 0.000 0.209 114 L C 2.530 179.410 176.870 0.017 0.000 1.071 114 L CA 2.219 57.070 54.840 0.018 0.000 0.746 114 L CB -1.473 40.599 42.059 0.021 0.000 0.890 114 L HN 0.083 nan 8.230 nan 0.000 0.432 115 G N -0.525 108.285 108.800 0.016 0.000 2.599 115 G HA2 -0.387 3.574 3.960 0.000 0.000 0.219 115 G HA3 -0.387 3.574 3.960 0.000 0.000 0.219 115 G C 1.555 176.482 174.900 0.045 0.000 1.193 115 G CA 1.257 46.370 45.100 0.022 0.000 0.778 115 G HN 0.292 nan 8.290 nan 0.000 0.589 116 R N 0.513 121.033 120.500 0.033 0.000 2.113 116 R HA -0.112 4.228 4.340 0.000 0.000 0.244 116 R C 3.045 179.403 176.300 0.097 0.000 1.142 116 R CA 1.802 57.936 56.100 0.056 0.000 0.953 116 R CB -0.611 29.705 30.300 0.027 0.000 0.860 116 R HN 0.379 nan 8.270 nan 0.000 0.438 117 A N 0.347 123.200 122.820 0.055 0.000 1.978 117 A HA -0.215 4.105 4.320 0.000 0.000 0.220 117 A C 2.106 179.699 177.584 0.015 0.000 1.170 117 A CA 1.852 53.913 52.037 0.039 0.000 0.636 117 A CB -0.495 18.517 19.000 0.021 0.000 0.810 117 A HN 0.282 nan 8.150 nan 0.000 0.448 118 M N -2.342 117.266 119.600 0.014 0.000 2.200 118 M HA 0.028 4.508 4.480 0.000 0.000 0.265 118 M C 2.066 178.349 176.300 -0.028 0.000 1.066 118 M CA 1.309 56.585 55.300 -0.040 0.000 1.127 118 M CB -0.434 32.147 32.600 -0.032 0.000 1.379 118 M HN 0.451 nan 8.290 nan 0.000 0.420 119 F N 1.621 121.528 119.950 -0.072 0.000 2.546 119 F HA -0.029 4.498 4.527 0.000 0.000 0.298 119 F C 2.074 177.843 175.800 -0.052 0.000 1.120 119 F CA 1.049 59.012 58.000 -0.061 0.000 1.456 119 F CB -0.135 38.841 39.000 -0.039 0.000 1.088 119 F HN -0.041 nan 8.300 nan 0.000 0.572 120 R N 0.110 120.604 120.500 -0.010 0.000 2.236 120 R HA -0.015 4.325 4.340 0.000 0.000 0.208 120 R C 1.571 177.798 176.300 -0.121 0.000 1.036 120 R CA 0.724 56.801 56.100 -0.039 0.000 1.001 120 R CB -0.133 30.198 30.300 0.053 0.000 0.896 120 R HN 0.290 nan 8.270 nan 0.000 0.464 121 K N 0.431 120.697 120.400 -0.223 0.000 2.444 121 K HA 0.043 4.363 4.320 0.000 0.000 0.193 121 K C 0.025 176.447 176.600 -0.297 0.000 1.024 121 K CA -0.024 56.094 56.287 -0.281 0.000 1.077 121 K CB 0.267 32.349 32.500 -0.695 0.000 0.833 121 K HN -0.054 nan 8.250 nan 0.000 0.517 122 L N 1.779 122.776 121.223 -0.376 0.000 2.265 122 L HA 0.218 4.559 4.340 0.000 0.000 0.288 122 L C -1.091 175.618 176.870 -0.269 0.000 1.058 122 L CA -0.117 54.506 54.840 -0.361 0.000 0.809 122 L CB 0.643 42.369 42.059 -0.555 0.000 1.179 122 L HN -0.247 nan 8.230 nan 0.000 0.429 123 K N 4.161 124.505 120.400 -0.092 0.000 2.483 123 K HA 0.369 4.690 4.320 0.000 0.000 0.256 123 K C 0.563 177.228 176.600 0.108 0.000 0.961 123 K CA -0.271 56.037 56.287 0.035 0.000 0.873 123 K CB 1.549 34.213 32.500 0.273 0.000 1.107 123 K HN 0.456 nan 8.250 nan 0.000 0.432 124 V N 0.127 120.019 119.914 -0.037 0.000 2.278 124 V HA 0.198 4.318 4.120 0.000 0.000 0.238 124 V C -0.159 176.054 176.094 0.199 0.000 1.039 124 V CA 0.231 62.556 62.300 0.042 0.000 1.017 124 V CB -1.114 30.696 31.823 -0.023 0.000 0.657 124 V HN 0.743 nan 8.190 nan 0.000 0.462 125 Y N -0.192 120.134 120.300 0.044 0.000 2.642 125 Y HA -0.032 4.518 4.550 0.000 0.000 0.036 125 Y C 1.086 177.007 175.900 0.033 0.000 1.839 125 Y CA 0.107 58.235 58.100 0.046 0.000 1.317 125 Y CB -1.527 36.975 38.460 0.071 0.000 1.971 125 Y HN 0.457 nan 8.280 nan 0.000 0.275 126 A N 2.831 125.731 122.820 0.133 0.000 2.168 126 A HA 0.265 4.585 4.320 0.000 0.000 0.215 126 A C 1.713 179.359 177.584 0.104 0.000 1.152 126 A CA 1.191 53.279 52.037 0.086 0.000 0.716 126 A CB -0.444 18.580 19.000 0.039 0.000 0.794 126 A HN 1.071 nan 8.150 nan 0.000 0.465 127 G N -0.900 107.991 108.800 0.153 0.000 2.504 127 G HA2 0.225 4.185 3.960 0.000 0.000 0.257 127 G HA3 0.225 4.185 3.960 0.000 0.000 0.257 127 G C 0.510 175.461 174.900 0.084 0.000 1.451 127 G CA 0.175 45.341 45.100 0.110 0.000 1.059 127 G HN 0.382 nan 8.290 nan 0.000 0.550 128 N N -1.230 117.497 118.700 0.045 0.000 2.143 128 N HA 0.119 4.859 4.740 0.000 0.000 0.222 128 N C -0.642 174.862 175.510 -0.010 0.000 1.264 128 N CA 0.020 53.086 53.050 0.027 0.000 0.897 128 N CB 0.591 39.090 38.487 0.019 0.000 1.092 128 N HN 0.531 nan 8.380 nan 0.000 0.516 129 E N -0.198 119.967 120.200 -0.058 0.000 2.450 129 E HA 0.381 4.731 4.350 0.000 0.000 0.272 129 E C -0.837 175.574 176.600 -0.315 0.000 0.967 129 E CA -0.786 55.514 56.400 -0.167 0.000 0.818 129 E CB 1.008 30.585 29.700 -0.205 0.000 1.401 129 E HN 0.226 nan 8.360 nan 0.000 0.450 130 H N -0.856 117.929 119.070 -0.474 0.000 3.042 130 H HA 0.373 4.929 4.556 0.000 0.000 0.346 130 H C -1.100 173.926 175.328 -0.504 0.000 1.294 130 H CA -0.880 54.669 56.048 -0.831 0.000 1.141 130 H CB 1.011 30.041 29.762 -1.220 0.000 1.872 130 H HN 0.522 nan 8.280 nan 0.000 0.541 131 N N 0.899 119.326 118.700 -0.455 0.000 2.378 131 N HA -0.003 4.737 4.740 0.000 0.000 0.243 131 N C -0.562 174.788 175.510 -0.268 0.000 1.137 131 N CA -0.321 52.526 53.050 -0.337 0.000 0.862 131 N CB -0.495 37.884 38.487 -0.179 0.000 1.116 131 N HN 0.534 nan 8.380 nan 0.000 0.499 132 H N -0.178 119.025 119.070 0.221 0.000 2.490 132 H HA 0.406 4.962 4.556 0.000 0.000 0.285 132 H C 1.265 176.581 175.328 -0.021 0.000 1.127 132 H CA -0.313 55.772 56.048 0.061 0.000 0.993 132 H CB 0.302 30.068 29.762 0.007 0.000 1.653 132 H HN 0.343 nan 8.280 nan 0.000 0.557 133 A N 1.232 124.039 122.820 -0.021 0.000 1.927 133 A HA -0.235 4.085 4.320 0.000 0.000 0.220 133 A C 2.563 180.093 177.584 -0.090 0.000 1.185 133 A CA 1.993 53.989 52.037 -0.069 0.000 0.639 133 A CB -0.550 18.380 19.000 -0.116 0.000 0.820 133 A HN 0.491 nan 8.150 nan 0.000 0.451 134 A N -0.770 121.979 122.820 -0.118 0.000 1.969 134 A HA -0.135 4.185 4.320 0.000 0.000 0.218 134 A C 1.872 179.305 177.584 -0.252 0.000 1.169 134 A CA 1.486 53.429 52.037 -0.157 0.000 0.635 134 A CB -0.370 18.546 19.000 -0.140 0.000 0.810 134 A HN 0.592 nan 8.150 nan 0.000 0.445 135 Q N 0.118 119.667 119.800 -0.419 0.000 2.482 135 Q HA -0.037 4.303 4.340 0.000 0.000 0.209 135 Q C -0.445 175.300 176.000 -0.424 0.000 0.961 135 Q CA 0.500 55.876 55.803 -0.712 0.000 0.945 135 Q CB -0.567 27.146 28.738 -1.708 0.000 1.012 135 Q HN 0.794 nan 8.270 nan 0.000 0.515 136 Q N 1.062 120.733 119.800 -0.215 0.000 2.423 136 Q HA -0.146 4.194 4.340 0.000 0.000 0.332 136 Q C -1.905 174.064 176.000 -0.052 0.000 1.355 136 Q CA 0.310 56.052 55.803 -0.101 0.000 0.947 136 Q CB -1.682 27.000 28.738 -0.094 0.000 1.189 136 Q HN 0.413 nan 8.270 nan 0.000 0.418 137 P HA -0.081 nan 4.420 nan 0.000 0.269 137 P C -0.263 177.064 177.300 0.044 0.000 1.209 137 P CA 0.459 63.617 63.100 0.097 0.000 0.776 137 P CB 0.626 32.434 31.700 0.180 0.000 0.876 138 Q N 1.272 121.063 119.800 -0.015 0.000 2.266 138 Q HA 0.533 4.873 4.340 0.000 0.000 0.261 138 Q C -0.674 175.398 176.000 0.120 0.000 0.985 138 Q CA -1.208 54.608 55.803 0.022 0.000 0.873 138 Q CB 1.677 30.402 28.738 -0.021 0.000 1.306 138 Q HN 0.264 nan 8.270 nan 0.000 0.447 139 V N 4.229 124.220 119.914 0.127 0.000 2.686 139 V HA 0.420 4.540 4.120 0.000 0.000 0.295 139 V C -0.629 175.580 176.094 0.192 0.000 1.055 139 V CA -0.276 62.114 62.300 0.151 0.000 1.050 139 V CB 0.792 32.677 31.823 0.103 0.000 0.984 139 V HN 0.761 nan 8.190 nan 0.000 0.482 140 L N 4.617 125.948 121.223 0.180 0.000 2.251 140 L HA 0.885 5.225 4.340 0.000 0.000 0.244 140 L C -0.663 176.246 176.870 0.065 0.000 1.095 140 L CA -0.536 54.375 54.840 0.119 0.000 0.910 140 L CB 0.802 42.917 42.059 0.092 0.000 1.516 140 L HN 0.553 nan 8.230 nan 0.000 0.429 141 D N -0.739 119.682 120.400 0.035 0.000 2.723 141 D HA 0.676 5.316 4.640 0.000 0.000 0.205 141 D C 0.379 176.682 176.300 0.006 0.000 1.295 141 D CA 0.046 54.060 54.000 0.024 0.000 1.112 141 D CB 0.640 41.456 40.800 0.027 0.000 1.193 141 D HN 0.709 nan 8.370 nan 0.000 0.610 142 I N 0.000 120.575 120.570 0.008 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.302 61.300 0.003 0.000 1.566 142 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494