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 3eul_1_B DATA FIRST_RESID 6 DATA SEQUENCE PEKVRVVVGD DHPLFREGVV RALSLSGSVN VVGEADDGAA ALELIKAHLP DATA SEQUENCE DVALLDYRMP GMDGAQVAAA VRSYELPTRV LLISAHDEPA IVYQALQQGA DATA SEQUENCE AGFLLKDSTR TEIVKAVLDC AKGR 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.299 177.300 -0.001 0.000 1.155 6 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 6 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 7 E N 1.939 122.139 120.200 -0.000 0.000 2.765 7 E HA -0.018 4.327 4.350 -0.009 0.000 0.256 7 E C -0.008 176.591 176.600 -0.002 0.000 0.935 7 E CA 0.682 57.082 56.400 -0.000 0.000 0.954 7 E CB 0.705 30.406 29.700 0.002 0.000 0.908 7 E HN 0.282 nan 8.360 nan 0.000 0.500 8 K N 1.396 121.794 120.400 -0.004 0.000 2.168 8 K HA 0.169 4.483 4.320 -0.009 0.000 0.258 8 K C -0.469 176.128 176.600 -0.006 0.000 1.010 8 K CA -0.698 55.585 56.287 -0.006 0.000 0.929 8 K CB 0.815 33.309 32.500 -0.010 0.000 0.998 8 K HN 0.211 nan 8.250 nan 0.000 0.479 9 V N 2.939 122.849 119.914 -0.007 0.000 2.585 9 V HA -0.005 4.110 4.120 -0.009 0.000 0.296 9 V C 0.502 176.589 176.094 -0.010 0.000 1.035 9 V CA 0.178 62.474 62.300 -0.006 0.000 1.084 9 V CB 0.154 31.973 31.823 -0.006 0.000 0.953 9 V HN 0.613 nan 8.190 nan 0.000 0.483 10 R N 3.359 123.854 120.500 -0.008 0.000 2.312 10 R HA 0.691 5.026 4.340 -0.009 0.000 0.311 10 R C -1.100 175.188 176.300 -0.021 0.000 1.004 10 R CA -0.431 55.659 56.100 -0.016 0.000 0.902 10 R CB 1.624 31.921 30.300 -0.005 0.000 1.073 10 R HN 0.541 nan 8.270 nan 0.000 0.457 11 V N 3.459 123.349 119.914 -0.040 0.000 2.709 11 V HA 0.339 4.453 4.120 -0.009 0.000 0.308 11 V C -0.479 175.578 176.094 -0.060 0.000 1.062 11 V CA -0.913 61.365 62.300 -0.037 0.000 0.901 11 V CB 2.412 34.216 31.823 -0.031 0.000 1.003 11 V HN 0.427 nan 8.190 nan 0.000 0.425 12 V N 4.673 124.563 119.914 -0.042 0.000 2.427 12 V HA 0.533 4.648 4.120 -0.009 0.000 0.286 12 V C -0.233 175.850 176.094 -0.018 0.000 1.034 12 V CA -0.454 61.820 62.300 -0.043 0.000 0.893 12 V CB 1.904 33.719 31.823 -0.013 0.000 0.982 12 V HN 0.615 nan 8.190 nan 0.000 0.452 13 V N 3.531 123.435 119.914 -0.018 0.000 2.513 13 V HA 0.887 5.001 4.120 -0.009 0.000 0.299 13 V C 0.470 176.576 176.094 0.020 0.000 1.035 13 V CA -0.256 62.045 62.300 0.002 0.000 0.889 13 V CB 1.864 33.682 31.823 -0.009 0.000 0.988 13 V HN 0.994 nan 8.190 nan 0.000 0.440 14 G N 2.406 111.230 108.800 0.040 0.000 2.732 14 G HA2 0.656 4.611 3.960 -0.009 0.000 0.295 14 G HA3 0.656 4.611 3.960 -0.009 0.000 0.295 14 G C -1.872 173.072 174.900 0.073 0.000 1.456 14 G CA -0.203 44.926 45.100 0.047 0.000 1.050 14 G HN 0.580 nan 8.290 nan 0.000 0.525 15 D N 1.296 121.747 120.400 0.084 0.000 2.787 15 D HA 0.078 4.713 4.640 -0.009 0.000 0.215 15 D C -0.150 176.213 176.300 0.105 0.000 1.246 15 D CA -0.369 53.699 54.000 0.114 0.000 0.798 15 D CB 2.191 43.118 40.800 0.211 0.000 1.649 15 D HN 0.444 nan 8.370 nan 0.000 0.507 16 D N 1.048 121.502 120.400 0.091 0.000 2.349 16 D HA -0.117 4.517 4.640 -0.009 0.000 0.224 16 D C 0.128 176.474 176.300 0.077 0.000 1.029 16 D CA 0.339 54.377 54.000 0.065 0.000 0.879 16 D CB -0.078 40.742 40.800 0.034 0.000 0.906 16 D HN 0.260 nan 8.370 nan 0.000 0.528 17 H N 1.156 120.257 119.070 0.052 0.000 2.741 17 H HA 0.204 4.763 4.556 0.005 0.000 0.282 17 H C -1.705 173.679 175.328 0.093 0.000 1.122 17 H CA -1.713 54.376 56.048 0.068 0.000 1.293 17 H CB 1.877 31.684 29.762 0.075 0.000 1.415 17 H HN -0.121 nan 8.280 nan 0.000 0.472 18 P HA -0.172 nan 4.420 nan 0.000 0.215 18 P C 1.727 179.119 177.300 0.153 0.000 1.157 18 P CA 1.040 64.201 63.100 0.101 0.000 0.874 18 P CB 0.450 32.167 31.700 0.028 0.000 0.790 19 L N -2.958 118.402 121.223 0.228 0.000 2.109 19 L HA -0.094 4.240 4.340 -0.009 0.000 0.207 19 L C 2.450 179.407 176.870 0.146 0.000 1.086 19 L CA 0.965 55.907 54.840 0.170 0.000 0.760 19 L CB -0.793 41.369 42.059 0.172 0.000 0.910 19 L HN -0.107 nan 8.230 nan 0.000 0.437 20 F N 0.897 120.913 119.950 0.110 0.000 2.134 20 F HA -0.228 4.291 4.527 -0.014 0.000 0.299 20 F C 2.794 178.596 175.800 0.004 0.000 1.097 20 F CA 1.527 59.514 58.000 -0.022 0.000 1.264 20 F CB -0.159 38.749 39.000 -0.153 0.000 1.001 20 F HN -0.130 nan 8.300 nan 0.000 0.479 21 R N 0.205 120.787 120.500 0.136 0.000 2.081 21 R HA -0.153 4.182 4.340 -0.009 0.000 0.235 21 R C 2.198 178.453 176.300 -0.074 0.000 1.131 21 R CA 1.589 57.711 56.100 0.036 0.000 0.960 21 R CB -0.241 30.115 30.300 0.094 0.000 0.856 21 R HN 0.192 nan 8.270 nan 0.000 0.436 22 E N -0.441 119.732 120.200 -0.046 0.000 2.118 22 E HA -0.135 4.210 4.350 -0.009 0.000 0.195 22 E C 1.864 178.391 176.600 -0.122 0.000 0.992 22 E CA 1.393 57.756 56.400 -0.061 0.000 0.804 22 E CB -0.445 29.240 29.700 -0.026 0.000 0.741 22 E HN 0.573 nan 8.360 nan 0.000 0.458 23 G N 1.015 109.693 108.800 -0.202 0.000 2.446 23 G HA2 -0.234 3.720 3.960 -0.009 0.000 0.217 23 G HA3 -0.234 3.720 3.960 -0.009 0.000 0.217 23 G C 1.864 176.587 174.900 -0.294 0.000 1.168 23 G CA 1.088 46.027 45.100 -0.269 0.000 0.771 23 G HN 0.209 nan 8.290 nan 0.000 0.551 24 V N 0.507 120.187 119.914 -0.390 0.000 2.332 24 V HA -0.183 3.932 4.120 -0.009 0.000 0.248 24 V C 3.045 179.051 176.094 -0.147 0.000 1.055 24 V CA 1.564 63.703 62.300 -0.268 0.000 1.038 24 V CB -0.443 31.242 31.823 -0.231 0.000 0.651 24 V HN 0.249 nan 8.190 nan 0.000 0.450 25 V N -0.057 119.785 119.914 -0.120 0.000 2.343 25 V HA -0.272 3.842 4.120 -0.009 0.000 0.247 25 V C 2.549 178.599 176.094 -0.073 0.000 1.051 25 V CA 2.384 64.637 62.300 -0.079 0.000 1.036 25 V CB -0.786 31.000 31.823 -0.061 0.000 0.654 25 V HN 0.521 nan 8.190 nan 0.000 0.451 26 R N 0.436 120.887 120.500 -0.083 0.000 2.080 26 R HA -0.197 4.137 4.340 -0.009 0.000 0.236 26 R C 2.339 178.599 176.300 -0.065 0.000 1.137 26 R CA 1.935 57.994 56.100 -0.068 0.000 0.943 26 R CB -0.611 29.646 30.300 -0.072 0.000 0.846 26 R HN 0.451 nan 8.270 nan 0.000 0.431 27 A N 1.051 123.822 122.820 -0.082 0.000 1.873 27 A HA -0.182 4.132 4.320 -0.009 0.000 0.218 27 A C 2.261 179.813 177.584 -0.054 0.000 1.193 27 A CA 1.741 53.736 52.037 -0.069 0.000 0.629 27 A CB -0.745 18.204 19.000 -0.085 0.000 0.826 27 A HN 0.385 nan 8.150 nan 0.000 0.447 28 L N -0.669 120.520 121.223 -0.057 0.000 2.027 28 L HA -0.150 4.184 4.340 -0.009 0.000 0.206 28 L C 2.901 179.748 176.870 -0.038 0.000 1.074 28 L CA 1.530 56.343 54.840 -0.044 0.000 0.745 28 L CB -0.654 41.378 42.059 -0.045 0.000 0.898 28 L HN 0.337 nan 8.230 nan 0.000 0.433 29 S N 0.286 115.962 115.700 -0.040 0.000 2.370 29 S HA -0.123 4.342 4.470 -0.009 0.000 0.226 29 S C 1.922 176.504 174.600 -0.029 0.000 1.033 29 S CA 1.208 59.388 58.200 -0.034 0.000 1.011 29 S CB -0.335 62.844 63.200 -0.036 0.000 0.852 29 S HN 0.305 nan 8.310 nan 0.000 0.457 30 L N 2.087 123.291 121.223 -0.031 0.000 2.456 30 L HA -0.050 4.284 4.340 -0.009 0.000 0.224 30 L C 2.554 179.410 176.870 -0.022 0.000 1.148 30 L CA 0.946 55.770 54.840 -0.026 0.000 0.825 30 L CB -0.818 41.224 42.059 -0.028 0.000 0.937 30 L HN 0.442 nan 8.230 nan 0.000 0.450 31 S N -0.401 115.285 115.700 -0.024 0.000 2.402 31 S HA -0.084 4.380 4.470 -0.009 0.000 0.229 31 S C 1.835 176.425 174.600 -0.016 0.000 1.021 31 S CA 0.890 59.079 58.200 -0.019 0.000 0.974 31 S CB -0.229 62.959 63.200 -0.020 0.000 0.800 31 S HN 0.534 nan 8.310 nan 0.000 0.484 32 G N 0.168 108.959 108.800 -0.016 0.000 2.205 32 G HA2 -0.284 3.671 3.960 -0.009 0.000 0.261 32 G HA3 -0.284 3.671 3.960 -0.009 0.000 0.261 32 G C 0.930 175.822 174.900 -0.012 0.000 0.980 32 G CA 0.573 45.665 45.100 -0.013 0.000 0.632 32 G HN 0.723 nan 8.290 nan 0.000 0.533 33 S N -0.986 114.706 115.700 -0.013 0.000 2.540 33 S HA 0.507 4.972 4.470 -0.009 0.000 0.222 33 S C 0.370 174.962 174.600 -0.013 0.000 1.008 33 S CA 0.605 58.798 58.200 -0.011 0.000 0.939 33 S CB 1.345 64.539 63.200 -0.010 0.000 0.865 33 S HN 0.581 nan 8.310 nan 0.000 0.499 34 V N 2.918 122.822 119.914 -0.017 0.000 2.656 34 V HA 0.508 4.622 4.120 -0.009 0.000 0.307 34 V C -0.778 175.301 176.094 -0.024 0.000 1.051 34 V CA -1.063 61.225 62.300 -0.020 0.000 0.893 34 V CB 1.967 33.776 31.823 -0.024 0.000 0.999 34 V HN 0.184 nan 8.190 nan 0.000 0.426 35 N N 3.103 121.787 118.700 -0.027 0.000 2.446 35 N HA 0.356 5.090 4.740 -0.009 0.000 0.265 35 N C -0.956 174.525 175.510 -0.049 0.000 0.975 35 N CA -0.306 52.724 53.050 -0.033 0.000 0.928 35 N CB 1.770 40.241 38.487 -0.027 0.000 1.160 35 N HN 0.388 nan 8.380 nan 0.000 0.495 36 V N 4.695 124.575 119.914 -0.056 0.000 2.405 36 V HA 0.054 4.169 4.120 -0.009 0.000 0.264 36 V C 1.535 177.564 176.094 -0.108 0.000 1.048 36 V CA -0.277 61.979 62.300 -0.074 0.000 0.966 36 V CB 0.730 32.516 31.823 -0.062 0.000 1.015 36 V HN 0.646 nan 8.190 nan 0.000 0.477 37 V N 2.305 122.117 119.914 -0.171 0.000 3.590 37 V HA 0.635 4.749 4.120 -0.009 0.000 0.265 37 V C 0.780 176.589 176.094 -0.476 0.000 1.239 37 V CA 0.827 62.946 62.300 -0.302 0.000 1.117 37 V CB 0.010 31.627 31.823 -0.342 0.000 0.818 37 V HN 0.823 nan 8.190 nan 0.000 0.451 38 G N -0.428 108.186 108.800 -0.310 0.000 2.703 38 G HA2 0.633 4.588 3.960 -0.009 0.000 0.294 38 G HA3 0.633 4.588 3.960 -0.009 0.000 0.294 38 G C -1.805 173.041 174.900 -0.089 0.000 1.451 38 G CA -0.618 44.356 45.100 -0.210 0.000 0.869 38 G HN 0.234 nan 8.290 nan 0.000 0.516 39 E N -0.267 119.910 120.200 -0.039 0.000 2.224 39 E HA 0.615 4.960 4.350 -0.009 0.000 0.265 39 E C -0.368 176.237 176.600 0.008 0.000 0.878 39 E CA -0.785 55.608 56.400 -0.013 0.000 0.759 39 E CB 2.406 32.099 29.700 -0.011 0.000 1.164 39 E HN 0.743 nan 8.360 nan 0.000 0.414 40 A N 2.181 125.012 122.820 0.018 0.000 2.355 40 A HA 0.485 4.800 4.320 -0.009 0.000 0.324 40 A C -0.465 177.137 177.584 0.030 0.000 1.117 40 A CA -0.746 51.306 52.037 0.026 0.000 0.785 40 A CB 0.727 19.744 19.000 0.029 0.000 1.254 40 A HN 0.764 nan 8.150 nan 0.000 0.453 41 D N -0.524 119.892 120.400 0.027 0.000 2.469 41 D HA 0.308 4.943 4.640 -0.009 0.000 0.215 41 D C -0.336 175.978 176.300 0.025 0.000 1.154 41 D CA 0.227 54.245 54.000 0.031 0.000 0.832 41 D CB 0.352 41.167 40.800 0.026 0.000 1.008 41 D HN 0.538 nan 8.370 nan 0.000 0.506 42 D N -2.373 118.039 120.400 0.021 0.000 2.643 42 D HA 0.369 5.004 4.640 -0.009 0.000 0.283 42 D C 1.215 177.524 176.300 0.016 0.000 1.242 42 D CA -0.977 53.032 54.000 0.015 0.000 0.863 42 D CB 0.843 41.648 40.800 0.009 0.000 1.382 42 D HN -0.147 nan 8.370 nan 0.000 0.444 43 G N -0.554 108.252 108.800 0.009 0.000 2.403 43 G HA2 0.055 4.010 3.960 -0.009 0.000 0.216 43 G HA3 0.055 4.010 3.960 -0.009 0.000 0.216 43 G C 1.350 176.262 174.900 0.021 0.000 1.154 43 G CA 0.889 45.996 45.100 0.012 0.000 0.784 43 G HN 0.689 nan 8.290 nan 0.000 0.538 44 A N 1.104 123.935 122.820 0.018 0.000 1.933 44 A HA 0.321 4.635 4.320 -0.009 0.000 0.218 44 A C 2.739 180.338 177.584 0.024 0.000 1.175 44 A CA 2.076 54.127 52.037 0.023 0.000 0.628 44 A CB -0.583 18.428 19.000 0.019 0.000 0.814 44 A HN 0.674 nan 8.150 nan 0.000 0.444 45 A N -0.224 122.609 122.820 0.022 0.000 1.929 45 A HA 0.263 4.577 4.320 -0.009 0.000 0.216 45 A C 2.464 180.067 177.584 0.032 0.000 1.176 45 A CA 1.708 53.760 52.037 0.024 0.000 0.628 45 A CB -0.882 18.131 19.000 0.023 0.000 0.816 45 A HN 0.961 nan 8.150 nan 0.000 0.444 46 A N -0.326 122.513 122.820 0.032 0.000 1.902 46 A HA -0.059 4.255 4.320 -0.009 0.000 0.217 46 A C 2.120 179.728 177.584 0.041 0.000 1.181 46 A CA 1.767 53.826 52.037 0.036 0.000 0.623 46 A CB -0.611 18.409 19.000 0.033 0.000 0.818 46 A HN 0.650 nan 8.150 nan 0.000 0.443 47 L N -0.225 121.022 121.223 0.041 0.000 2.056 47 L HA -0.104 4.230 4.340 -0.009 0.000 0.207 47 L C 2.238 179.122 176.870 0.023 0.000 1.078 47 L CA 2.680 57.547 54.840 0.046 0.000 0.749 47 L CB -0.634 41.464 42.059 0.065 0.000 0.901 47 L HN 0.477 nan 8.230 nan 0.000 0.433 48 E N -0.355 119.854 120.200 0.016 0.000 2.077 48 E HA -0.212 4.133 4.350 -0.009 0.000 0.193 48 E C 2.137 178.744 176.600 0.012 0.000 0.989 48 E CA 1.717 58.114 56.400 -0.004 0.000 0.800 48 E CB -0.410 29.290 29.700 -0.001 0.000 0.746 48 E HN 0.567 nan 8.360 nan 0.000 0.452 49 L N -0.060 121.197 121.223 0.057 0.000 2.141 49 L HA -0.114 4.221 4.340 -0.009 0.000 0.209 49 L C 2.421 179.379 176.870 0.146 0.000 1.094 49 L CA 0.782 55.710 54.840 0.147 0.000 0.763 49 L CB -0.332 41.823 42.059 0.160 0.000 0.908 49 L HN 0.216 nan 8.230 nan 0.000 0.437 50 I N -0.212 120.404 120.570 0.077 0.000 2.179 50 I HA -0.303 3.862 4.170 -0.009 0.000 0.242 50 I C 2.543 178.676 176.117 0.027 0.000 1.088 50 I CA 1.413 62.749 61.300 0.061 0.000 1.357 50 I CB -0.248 37.782 38.000 0.049 0.000 1.051 50 I HN 0.192 nan 8.210 nan 0.000 0.409 51 K N 0.725 121.112 120.400 -0.021 0.000 2.103 51 K HA -0.167 4.147 4.320 -0.009 0.000 0.207 51 K C 2.205 178.758 176.600 -0.079 0.000 1.048 51 K CA 1.583 57.823 56.287 -0.079 0.000 0.930 51 K CB -0.235 32.174 32.500 -0.152 0.000 0.716 51 K HN 0.336 nan 8.250 nan 0.000 0.444 52 A N 0.871 123.639 122.820 -0.086 0.000 1.897 52 A HA -0.126 4.189 4.320 -0.009 0.000 0.215 52 A C 1.731 179.175 177.584 -0.234 0.000 1.181 52 A CA 1.137 53.063 52.037 -0.186 0.000 0.620 52 A CB -0.388 18.451 19.000 -0.268 0.000 0.821 52 A HN 0.263 nan 8.150 nan 0.000 0.443 53 H N -1.919 117.139 119.070 -0.020 0.000 2.582 53 H HA 0.168 4.718 4.556 -0.010 0.000 0.269 53 H C -0.220 175.101 175.328 -0.011 0.000 0.962 53 H CA 0.338 56.378 56.048 -0.013 0.000 1.230 53 H CB 0.349 30.105 29.762 -0.009 0.000 1.445 53 H HN 0.218 nan 8.280 nan 0.000 0.528 54 L N 1.615 122.890 121.223 0.087 0.000 3.795 54 L HA -0.166 4.168 4.340 -0.009 0.000 0.489 54 L C -2.218 174.687 176.870 0.059 0.000 1.259 54 L CA -0.093 54.779 54.840 0.052 0.000 0.765 54 L CB -1.830 40.245 42.059 0.027 0.000 1.519 54 L HN 0.243 nan 8.230 nan 0.000 0.842 55 P HA 0.117 nan 4.420 nan 0.000 0.274 55 P C 0.718 178.034 177.300 0.027 0.000 1.237 55 P CA -0.274 62.850 63.100 0.040 0.000 0.793 55 P CB 0.903 32.618 31.700 0.025 0.000 0.977 56 D N -0.375 120.035 120.400 0.017 0.000 2.144 56 D HA -0.009 4.626 4.640 -0.009 0.000 0.200 56 D C 0.467 176.776 176.300 0.015 0.000 0.978 56 D CA 1.483 55.492 54.000 0.015 0.000 0.833 56 D CB 0.185 40.990 40.800 0.009 0.000 0.961 56 D HN 0.122 nan 8.370 nan 0.000 0.470 57 V N 0.148 120.068 119.914 0.011 0.000 2.760 57 V HA 0.580 4.695 4.120 -0.009 0.000 0.309 57 V C -0.725 175.374 176.094 0.009 0.000 1.077 57 V CA -1.123 61.183 62.300 0.010 0.000 0.910 57 V CB 2.101 33.927 31.823 0.005 0.000 1.008 57 V HN 0.084 nan 8.190 nan 0.000 0.424 58 A N 4.100 126.929 122.820 0.015 0.000 2.303 58 A HA 0.846 5.160 4.320 -0.009 0.000 0.320 58 A C -1.141 176.450 177.584 0.012 0.000 1.192 58 A CA -0.463 51.582 52.037 0.015 0.000 0.821 58 A CB 1.064 20.079 19.000 0.025 0.000 1.188 58 A HN 0.810 nan 8.150 nan 0.000 0.492 59 L N 4.300 125.529 121.223 0.009 0.000 2.283 59 L HA 0.621 4.955 4.340 -0.009 0.000 0.281 59 L C -1.077 175.807 176.870 0.024 0.000 1.033 59 L CA -0.101 54.745 54.840 0.011 0.000 0.848 59 L CB 0.140 42.204 42.059 0.008 0.000 1.226 59 L HN 0.612 nan 8.230 nan 0.000 0.429 60 L N 2.884 124.117 121.223 0.016 0.000 2.362 60 L HA 0.483 4.817 4.340 -0.009 0.000 0.271 60 L C -0.465 176.411 176.870 0.010 0.000 1.002 60 L CA -1.097 53.758 54.840 0.025 0.000 0.818 60 L CB 2.052 44.126 42.059 0.026 0.000 1.298 60 L HN 0.404 nan 8.230 nan 0.000 0.420 61 D N 0.107 120.522 120.400 0.025 0.000 2.424 61 D HA -0.060 4.575 4.640 -0.009 0.000 0.244 61 D C 0.644 176.964 176.300 0.033 0.000 1.134 61 D CA 0.283 54.283 54.000 0.000 0.000 0.881 61 D CB 0.746 41.547 40.800 0.002 0.000 1.191 61 D HN 0.387 nan 8.370 nan 0.000 0.445 62 Y N 4.141 124.385 120.300 -0.094 0.000 2.114 62 Y HA -0.114 4.431 4.550 -0.008 0.000 0.282 62 Y C 1.055 176.981 175.900 0.043 0.000 1.165 62 Y CA 1.539 59.632 58.100 -0.011 0.000 1.148 62 Y CB 0.259 38.755 38.460 0.060 0.000 0.972 62 Y HN 0.315 nan 8.280 nan 0.000 0.504 63 R N 1.342 121.792 120.500 -0.085 0.000 4.518 63 R HA 0.176 4.511 4.340 -0.009 0.000 0.243 63 R C -0.554 175.700 176.300 -0.077 0.000 1.720 63 R CA -0.021 55.984 56.100 -0.158 0.000 1.526 63 R CB -0.953 29.346 30.300 -0.003 0.000 1.425 63 R HN 0.421 nan 8.270 nan 0.000 0.787 64 M N 1.913 121.466 119.600 -0.080 0.000 2.233 64 M HA 0.202 4.676 4.480 -0.009 0.000 0.350 64 M C -1.879 174.396 176.300 -0.043 0.000 1.176 64 M CA -1.397 53.882 55.300 -0.036 0.000 1.150 64 M CB 0.635 33.224 32.600 -0.018 0.000 1.530 64 M HN -0.111 nan 8.290 nan 0.000 0.459 65 P HA 0.164 nan 4.420 nan 0.000 0.272 65 P C 0.686 177.976 177.300 -0.017 0.000 1.223 65 P CA 0.356 63.444 63.100 -0.019 0.000 0.784 65 P CB 0.693 32.389 31.700 -0.008 0.000 0.923 66 G N 0.930 109.720 108.800 -0.017 0.000 2.498 66 G HA2 -0.288 3.667 3.960 -0.009 0.000 0.229 66 G HA3 -0.288 3.667 3.960 -0.009 0.000 0.229 66 G C 0.018 174.911 174.900 -0.012 0.000 1.156 66 G CA 0.513 45.607 45.100 -0.010 0.000 0.680 66 G HN 0.665 nan 8.290 nan 0.000 0.512 67 M N 1.971 121.560 119.600 -0.018 0.000 2.265 67 M HA 0.423 4.897 4.480 -0.009 0.000 0.262 67 M C -1.145 175.132 176.300 -0.038 0.000 1.026 67 M CA -0.420 54.870 55.300 -0.017 0.000 0.987 67 M CB 1.264 33.867 32.600 0.006 0.000 1.937 67 M HN 0.412 nan 8.290 nan 0.000 0.481 68 D N 2.915 123.271 120.400 -0.072 0.000 2.371 68 D HA 0.343 4.977 4.640 -0.009 0.000 0.242 68 D C 1.233 177.496 176.300 -0.063 0.000 1.218 68 D CA 0.218 54.134 54.000 -0.141 0.000 0.945 68 D CB 0.675 41.291 40.800 -0.308 0.000 1.137 68 D HN 0.621 nan 8.370 nan 0.000 0.464 69 G N -0.151 108.618 108.800 -0.052 0.000 2.469 69 G HA2 -0.239 3.716 3.960 -0.009 0.000 0.219 69 G HA3 -0.239 3.716 3.960 -0.009 0.000 0.219 69 G C 1.482 176.459 174.900 0.127 0.000 1.150 69 G CA 1.284 46.426 45.100 0.070 0.000 0.763 69 G HN 0.684 nan 8.290 nan 0.000 0.561 70 A N 0.226 123.167 122.820 0.201 0.000 1.930 70 A HA -0.044 4.270 4.320 -0.009 0.000 0.217 70 A C 2.339 179.986 177.584 0.104 0.000 1.175 70 A CA 1.839 53.994 52.037 0.196 0.000 0.627 70 A CB -0.392 18.783 19.000 0.291 0.000 0.815 70 A HN 0.465 nan 8.150 nan 0.000 0.443 71 Q N -0.455 119.384 119.800 0.066 0.000 2.124 71 Q HA -0.121 4.213 4.340 -0.009 0.000 0.202 71 Q C 2.121 178.148 176.000 0.045 0.000 0.977 71 Q CA 1.632 57.459 55.803 0.040 0.000 0.850 71 Q CB -0.359 28.389 28.738 0.017 0.000 0.901 71 Q HN 0.506 nan 8.270 nan 0.000 0.429 72 V N 0.957 120.901 119.914 0.050 0.000 2.358 72 V HA -0.271 3.843 4.120 -0.009 0.000 0.246 72 V C 2.307 178.442 176.094 0.068 0.000 1.047 72 V CA 1.728 64.064 62.300 0.060 0.000 1.035 72 V CB -1.007 30.847 31.823 0.053 0.000 0.658 72 V HN 0.393 nan 8.190 nan 0.000 0.452 73 A N 0.209 123.070 122.820 0.068 0.000 1.892 73 A HA -0.211 4.103 4.320 -0.009 0.000 0.218 73 A C 2.423 180.038 177.584 0.052 0.000 1.188 73 A CA 2.423 54.498 52.037 0.064 0.000 0.631 73 A CB -0.864 18.180 19.000 0.074 0.000 0.822 73 A HN 0.593 nan 8.150 nan 0.000 0.447 74 A N -0.511 122.335 122.820 0.043 0.000 1.930 74 A HA 0.213 4.527 4.320 -0.009 0.000 0.217 74 A C 2.473 180.057 177.584 -0.000 0.000 1.175 74 A CA 1.992 54.041 52.037 0.018 0.000 0.627 74 A CB -0.882 18.126 19.000 0.014 0.000 0.815 74 A HN 1.044 nan 8.150 nan 0.000 0.443 75 A N -0.557 122.275 122.820 0.020 0.000 1.897 75 A HA 0.057 4.372 4.320 -0.009 0.000 0.215 75 A C 2.186 179.834 177.584 0.107 0.000 1.181 75 A CA 1.554 53.599 52.037 0.014 0.000 0.620 75 A CB -0.905 18.150 19.000 0.091 0.000 0.821 75 A HN 0.360 nan 8.150 nan 0.000 0.443 76 V N 0.226 120.223 119.914 0.138 0.000 2.332 76 V HA -0.294 3.820 4.120 -0.009 0.000 0.248 76 V C 2.662 178.822 176.094 0.110 0.000 1.055 76 V CA 2.431 64.822 62.300 0.151 0.000 1.038 76 V CB -0.823 31.058 31.823 0.098 0.000 0.651 76 V HN 0.668 nan 8.190 nan 0.000 0.450 77 R N 0.643 121.177 120.500 0.056 0.000 2.066 77 R HA -0.157 4.177 4.340 -0.009 0.000 0.232 77 R C 2.558 178.862 176.300 0.006 0.000 1.131 77 R CA 1.857 57.975 56.100 0.030 0.000 0.955 77 R CB -0.330 29.978 30.300 0.013 0.000 0.851 77 R HN 0.667 nan 8.270 nan 0.000 0.432 78 S N -0.919 114.752 115.700 -0.050 0.000 2.453 78 S HA -0.104 4.361 4.470 -0.009 0.000 0.231 78 S C 1.439 175.953 174.600 -0.142 0.000 1.005 78 S CA 0.514 58.638 58.200 -0.127 0.000 0.949 78 S CB -0.244 62.827 63.200 -0.214 0.000 0.774 78 S HN 0.401 nan 8.310 nan 0.000 0.510 79 Y N 1.744 122.049 120.300 0.009 0.000 2.511 79 Y HA 0.284 4.828 4.550 -0.010 0.000 0.279 79 Y C 0.778 176.682 175.900 0.007 0.000 1.157 79 Y CA -0.239 57.865 58.100 0.007 0.000 1.300 79 Y CB -0.529 37.936 38.460 0.008 0.000 1.052 79 Y HN 0.353 nan 8.280 nan 0.000 0.529 80 E N -0.200 120.079 120.200 0.132 0.000 2.513 80 E HA -0.235 4.110 4.350 -0.009 0.000 0.257 80 E C -0.658 175.990 176.600 0.080 0.000 1.098 80 E CA 0.066 56.516 56.400 0.083 0.000 0.752 80 E CB -2.076 27.662 29.700 0.063 0.000 1.324 80 E HN 0.378 nan 8.360 nan 0.000 0.403 81 L N 0.512 121.792 121.223 0.096 0.000 2.436 81 L HA 0.175 4.509 4.340 -0.009 0.000 0.265 81 L C -0.628 176.271 176.870 0.049 0.000 1.168 81 L CA -1.505 53.375 54.840 0.066 0.000 0.815 81 L CB 0.018 42.118 42.059 0.069 0.000 1.109 81 L HN -0.059 nan 8.230 nan 0.000 0.462 82 P HA -0.011 nan 4.420 nan 0.000 0.237 82 P C 0.317 177.635 177.300 0.030 0.000 1.178 82 P CA 0.320 63.438 63.100 0.030 0.000 0.766 82 P CB -0.072 31.643 31.700 0.024 0.000 0.876 83 T N 1.895 116.470 114.554 0.035 0.000 2.888 83 T HA 0.166 4.510 4.350 -0.009 0.000 0.301 83 T C 0.491 175.211 174.700 0.034 0.000 1.001 83 T CA -0.033 62.087 62.100 0.034 0.000 1.147 83 T CB 0.447 69.339 68.868 0.039 0.000 0.931 83 T HN 0.051 nan 8.240 nan 0.000 0.541 84 R N 1.993 122.510 120.500 0.028 0.000 2.254 84 R HA 0.452 4.787 4.340 -0.009 0.000 0.318 84 R C -0.777 175.540 176.300 0.028 0.000 1.031 84 R CA -0.602 55.514 56.100 0.027 0.000 0.905 84 R CB 0.995 31.308 30.300 0.022 0.000 1.050 84 R HN 0.367 nan 8.270 nan 0.000 0.456 85 V N 5.532 125.466 119.914 0.033 0.000 2.318 85 V HA 0.166 4.281 4.120 -0.009 0.000 0.271 85 V C -0.454 175.658 176.094 0.030 0.000 1.030 85 V CA -0.636 61.684 62.300 0.034 0.000 0.844 85 V CB 1.062 32.912 31.823 0.046 0.000 1.015 85 V HN 0.457 nan 8.190 nan 0.000 0.460 86 L N 6.989 128.221 121.223 0.016 0.000 2.275 86 L HA 0.577 4.911 4.340 -0.009 0.000 0.288 86 L C -0.334 176.514 176.870 -0.037 0.000 1.046 86 L CA 0.215 55.055 54.840 -0.000 0.000 0.805 86 L CB 1.171 43.229 42.059 -0.001 0.000 1.193 86 L HN 0.467 nan 8.230 nan 0.000 0.426 87 L N 5.607 126.768 121.223 -0.104 0.000 2.334 87 L HA 0.600 4.934 4.340 -0.009 0.000 0.272 87 L C -0.511 176.099 176.870 -0.434 0.000 1.020 87 L CA -0.662 54.035 54.840 -0.238 0.000 0.812 87 L CB 2.002 43.891 42.059 -0.283 0.000 1.264 87 L HN 0.565 nan 8.230 nan 0.000 0.439 88 I N 0.807 121.150 120.570 -0.378 0.000 2.686 88 I HA 0.600 4.764 4.170 -0.009 0.000 0.295 88 I C -0.907 175.018 176.117 -0.320 0.000 1.114 88 I CA 0.193 61.295 61.300 -0.331 0.000 1.038 88 I CB 2.107 40.066 38.000 -0.069 0.000 1.238 88 I HN 0.627 nan 8.210 nan 0.000 0.420 89 S N 3.667 119.201 115.700 -0.276 0.000 2.565 89 S HA 0.608 5.072 4.470 -0.009 0.000 0.274 89 S C 0.127 174.669 174.600 -0.097 0.000 1.144 89 S CA 0.144 58.265 58.200 -0.131 0.000 0.849 89 S CB 1.602 64.856 63.200 0.091 0.000 1.103 89 S HN 0.814 nan 8.310 nan 0.000 0.455 90 A N 2.063 124.764 122.820 -0.199 0.000 2.206 90 A HA 0.203 4.517 4.320 -0.009 0.000 0.211 90 A C 0.413 177.877 177.584 -0.200 0.000 1.158 90 A CA 0.596 52.498 52.037 -0.225 0.000 0.761 90 A CB -0.414 18.393 19.000 -0.321 0.000 0.801 90 A HN 0.775 nan 8.150 nan 0.000 0.473 91 H N 0.127 119.260 119.070 0.104 0.000 2.723 91 H HA 0.176 4.726 4.556 -0.010 0.000 0.294 91 H C -0.256 175.126 175.328 0.090 0.000 1.079 91 H CA -0.103 56.008 56.048 0.104 0.000 1.411 91 H CB 1.386 31.239 29.762 0.152 0.000 1.439 91 H HN 0.289 nan 8.280 nan 0.000 0.474 92 D N 2.469 122.944 120.400 0.124 0.000 2.379 92 D HA -0.021 4.614 4.640 -0.009 0.000 0.208 92 D C -0.014 176.249 176.300 -0.062 0.000 1.065 92 D CA -0.058 53.962 54.000 0.034 0.000 0.848 92 D CB 0.562 41.382 40.800 0.033 0.000 0.949 92 D HN 0.574 nan 8.370 nan 0.000 0.509 93 E N 0.935 121.103 120.200 -0.053 0.000 2.414 93 E HA 0.024 4.368 4.350 -0.009 0.000 0.263 93 E C -1.584 174.926 176.600 -0.149 0.000 1.000 93 E CA -1.193 55.159 56.400 -0.079 0.000 0.914 93 E CB 1.011 30.681 29.700 -0.049 0.000 0.948 93 E HN 0.089 nan 8.360 nan 0.000 0.444 94 P HA -0.279 nan 4.420 nan 0.000 0.216 94 P C 0.858 178.087 177.300 -0.118 0.000 1.154 94 P CA 1.672 64.699 63.100 -0.122 0.000 0.865 94 P CB 0.184 31.827 31.700 -0.094 0.000 0.789 95 A N -1.388 121.368 122.820 -0.106 0.000 2.014 95 A HA -0.097 4.218 4.320 -0.009 0.000 0.218 95 A C 2.175 179.725 177.584 -0.056 0.000 1.163 95 A CA 0.940 52.935 52.037 -0.069 0.000 0.652 95 A CB -1.389 17.569 19.000 -0.071 0.000 0.808 95 A HN 0.112 nan 8.150 nan 0.000 0.449 96 I N -0.375 120.107 120.570 -0.147 0.000 2.142 96 I HA -0.224 3.941 4.170 -0.009 0.000 0.240 96 I C 2.342 178.201 176.117 -0.431 0.000 1.078 96 I CA 1.288 62.432 61.300 -0.260 0.000 1.343 96 I CB -0.430 37.371 38.000 -0.330 0.000 1.046 96 I HN 0.153 nan 8.210 nan 0.000 0.405 97 V N 0.213 119.758 119.914 -0.615 0.000 2.295 97 V HA -0.343 3.771 4.120 -0.009 0.000 0.246 97 V C 2.323 178.259 176.094 -0.262 0.000 1.049 97 V CA 2.102 63.953 62.300 -0.750 0.000 1.024 97 V CB -0.951 30.456 31.823 -0.694 0.000 0.648 97 V HN 0.391 nan 8.190 nan 0.000 0.447 98 Y N 0.771 120.927 120.300 -0.240 0.000 2.165 98 Y HA -0.325 4.219 4.550 -0.010 0.000 0.286 98 Y C 2.700 178.551 175.900 -0.081 0.000 1.155 98 Y CA 2.375 60.399 58.100 -0.127 0.000 1.164 98 Y CB -0.077 38.324 38.460 -0.099 0.000 0.978 98 Y HN 0.229 nan 8.280 nan 0.000 0.513 99 Q N 0.039 119.888 119.800 0.082 0.000 2.245 99 Q HA 0.033 4.367 4.340 -0.009 0.000 0.201 99 Q C 2.215 178.233 176.000 0.030 0.000 0.955 99 Q CA 1.170 57.009 55.803 0.060 0.000 0.870 99 Q CB -0.425 28.379 28.738 0.110 0.000 0.945 99 Q HN 0.538 nan 8.270 nan 0.000 0.461 100 A N 0.031 122.869 122.820 0.029 0.000 1.902 100 A HA -0.141 4.173 4.320 -0.009 0.000 0.217 100 A C 1.962 179.581 177.584 0.057 0.000 1.181 100 A CA 1.352 53.457 52.037 0.114 0.000 0.623 100 A CB -0.690 18.453 19.000 0.238 0.000 0.818 100 A HN 0.424 nan 8.150 nan 0.000 0.443 101 L N -0.792 120.416 121.223 -0.026 0.000 2.093 101 L HA -0.191 4.144 4.340 -0.009 0.000 0.208 101 L C 2.762 179.562 176.870 -0.116 0.000 1.085 101 L CA 0.987 55.786 54.840 -0.069 0.000 0.755 101 L CB -0.616 41.370 42.059 -0.123 0.000 0.904 101 L HN 0.367 nan 8.230 nan 0.000 0.435 102 Q N 0.233 119.922 119.800 -0.184 0.000 2.181 102 Q HA -0.229 4.106 4.340 -0.009 0.000 0.205 102 Q C 1.859 177.826 176.000 -0.055 0.000 0.980 102 Q CA 1.398 57.110 55.803 -0.152 0.000 0.862 102 Q CB -0.219 28.424 28.738 -0.159 0.000 0.905 102 Q HN 0.629 nan 8.270 nan 0.000 0.429 103 Q N -1.171 118.621 119.800 -0.014 0.000 2.403 103 Q HA 0.149 4.483 4.340 -0.009 0.000 0.203 103 Q C 0.497 176.510 176.000 0.022 0.000 0.932 103 Q CA 0.411 56.224 55.803 0.017 0.000 0.945 103 Q CB 0.678 29.447 28.738 0.052 0.000 1.045 103 Q HN 0.546 nan 8.270 nan 0.000 0.511 104 G N 0.051 108.858 108.800 0.012 0.000 2.192 104 G HA2 -0.206 3.749 3.960 -0.009 0.000 0.193 104 G HA3 -0.206 3.749 3.960 -0.009 0.000 0.193 104 G C 0.183 175.102 174.900 0.032 0.000 0.999 104 G CA -0.248 44.861 45.100 0.016 0.000 0.659 104 G HN 0.447 nan 8.290 nan 0.000 0.503 105 A N 0.366 123.216 122.820 0.051 0.000 2.498 105 A HA 0.729 5.044 4.320 -0.009 0.000 0.239 105 A C 1.610 179.226 177.584 0.053 0.000 1.068 105 A CA 1.187 53.266 52.037 0.070 0.000 0.766 105 A CB 0.654 19.727 19.000 0.122 0.000 1.003 105 A HN 1.733 nan 8.150 nan 0.000 0.497 106 A N 1.939 124.787 122.820 0.047 0.000 2.132 106 A HA 0.511 4.826 4.320 -0.009 0.000 0.213 106 A C 1.106 178.718 177.584 0.047 0.000 1.154 106 A CA 1.235 53.294 52.037 0.037 0.000 0.753 106 A CB -0.303 18.715 19.000 0.029 0.000 0.826 106 A HN 2.123 nan 8.150 nan 0.000 0.469 107 G N -2.411 106.430 108.800 0.069 0.000 2.523 107 G HA2 0.458 4.412 3.960 -0.009 0.000 0.291 107 G HA3 0.458 4.412 3.960 -0.009 0.000 0.291 107 G C -1.742 173.246 174.900 0.147 0.000 1.450 107 G CA -0.537 44.619 45.100 0.093 0.000 0.790 107 G HN 0.331 nan 8.290 nan 0.000 0.496 108 F N 0.746 120.696 119.950 -0.001 0.000 2.617 108 F HA 0.693 5.215 4.527 -0.008 0.000 0.325 108 F C -0.758 175.042 175.800 -0.001 0.000 1.179 108 F CA -0.774 57.222 58.000 -0.007 0.000 0.965 108 F CB 1.416 40.395 39.000 -0.035 0.000 1.232 108 F HN 0.396 nan 8.300 nan 0.000 0.461 109 L N 5.366 126.559 121.223 -0.050 0.000 2.322 109 L HA 0.517 4.852 4.340 -0.009 0.000 0.269 109 L C -1.044 175.839 176.870 0.022 0.000 1.012 109 L CA -1.426 53.431 54.840 0.028 0.000 0.815 109 L CB 1.641 43.695 42.059 -0.009 0.000 1.295 109 L HN 0.398 nan 8.230 nan 0.000 0.438 110 L N 1.457 122.725 121.223 0.074 0.000 2.375 110 L HA 0.229 4.564 4.340 -0.009 0.000 0.271 110 L C 1.138 178.022 176.870 0.024 0.000 1.107 110 L CA 0.233 55.108 54.840 0.058 0.000 0.806 110 L CB 0.768 42.867 42.059 0.067 0.000 1.146 110 L HN 0.513 nan 8.230 nan 0.000 0.447 111 K N 0.726 121.104 120.400 -0.037 0.000 2.442 111 K HA -0.115 4.199 4.320 -0.009 0.000 0.198 111 K C 0.628 177.273 176.600 0.076 0.000 1.042 111 K CA 0.923 57.172 56.287 -0.064 0.000 0.958 111 K CB 0.175 32.459 32.500 -0.359 0.000 0.766 111 K HN 0.730 nan 8.250 nan 0.000 0.474 112 D N -0.674 119.752 120.400 0.043 0.000 2.319 112 D HA -0.020 4.614 4.640 -0.009 0.000 0.230 112 D C -0.278 176.058 176.300 0.060 0.000 1.094 112 D CA -0.088 53.945 54.000 0.055 0.000 0.856 112 D CB 0.007 40.821 40.800 0.023 0.000 0.915 112 D HN -0.202 nan 8.370 nan 0.000 0.517 113 S N 0.314 116.059 115.700 0.075 0.000 2.573 113 S HA 0.276 4.740 4.470 -0.009 0.000 0.277 113 S C 0.801 175.424 174.600 0.037 0.000 1.346 113 S CA -0.169 58.063 58.200 0.054 0.000 1.034 113 S CB 0.869 64.103 63.200 0.057 0.000 0.879 113 S HN 0.555 nan 8.310 nan 0.000 0.528 114 T N -0.390 114.175 114.554 0.018 0.000 2.824 114 T HA 0.365 4.710 4.350 -0.009 0.000 0.277 114 T C 1.178 175.871 174.700 -0.012 0.000 0.975 114 T CA -0.752 61.350 62.100 0.002 0.000 0.966 114 T CB 0.717 69.586 68.868 0.002 0.000 1.054 114 T HN 0.568 nan 8.240 nan 0.000 0.533 115 R N 0.032 120.518 120.500 -0.023 0.000 2.082 115 R HA -0.132 4.202 4.340 -0.009 0.000 0.234 115 R C 2.614 178.899 176.300 -0.024 0.000 1.136 115 R CA 2.565 58.645 56.100 -0.034 0.000 0.935 115 R CB -1.219 29.061 30.300 -0.034 0.000 0.842 115 R HN 0.940 nan 8.270 nan 0.000 0.430 116 T N -1.784 112.761 114.554 -0.015 0.000 2.867 116 T HA -0.076 4.269 4.350 -0.009 0.000 0.268 116 T C 1.577 176.274 174.700 -0.006 0.000 1.057 116 T CA 1.371 63.464 62.100 -0.011 0.000 1.136 116 T CB -0.278 68.586 68.868 -0.007 0.000 0.874 116 T HN 0.407 nan 8.240 nan 0.000 0.466 117 E N 0.417 120.616 120.200 -0.002 0.000 2.118 117 E HA -0.062 4.283 4.350 -0.009 0.000 0.195 117 E C 1.966 178.568 176.600 0.004 0.000 0.992 117 E CA 1.075 57.478 56.400 0.005 0.000 0.804 117 E CB -0.230 29.477 29.700 0.012 0.000 0.741 117 E HN 0.444 nan 8.360 nan 0.000 0.458 118 I N -0.048 120.520 120.570 -0.003 0.000 2.400 118 I HA -0.162 4.002 4.170 -0.009 0.000 0.248 118 I C 1.984 178.094 176.117 -0.012 0.000 1.109 118 I CA 0.775 62.071 61.300 -0.007 0.000 1.425 118 I CB 0.101 38.089 38.000 -0.020 0.000 1.094 118 I HN -0.126 nan 8.210 nan 0.000 0.425 119 V N 0.960 120.864 119.914 -0.016 0.000 2.343 119 V HA -0.298 3.817 4.120 -0.009 0.000 0.247 119 V C 2.549 178.639 176.094 -0.008 0.000 1.051 119 V CA 2.170 64.461 62.300 -0.015 0.000 1.036 119 V CB -0.905 30.907 31.823 -0.018 0.000 0.654 119 V HN 0.428 nan 8.190 nan 0.000 0.451 120 K N 0.225 120.622 120.400 -0.004 0.000 2.057 120 K HA -0.136 4.178 4.320 -0.009 0.000 0.206 120 K C 2.190 178.792 176.600 0.003 0.000 1.050 120 K CA 1.436 57.723 56.287 0.000 0.000 0.935 120 K CB -0.310 32.192 32.500 0.003 0.000 0.715 120 K HN 0.425 nan 8.250 nan 0.000 0.439 121 A N 0.471 123.295 122.820 0.005 0.000 1.898 121 A HA -0.092 4.222 4.320 -0.009 0.000 0.216 121 A C 2.217 179.805 177.584 0.006 0.000 1.181 121 A CA 1.486 53.528 52.037 0.009 0.000 0.620 121 A CB -0.607 18.401 19.000 0.013 0.000 0.819 121 A HN 0.162 nan 8.150 nan 0.000 0.442 122 V N 0.174 120.089 119.914 0.001 0.000 2.295 122 V HA -0.251 3.864 4.120 -0.009 0.000 0.246 122 V C 2.565 178.659 176.094 0.000 0.000 1.049 122 V CA 2.034 64.334 62.300 -0.001 0.000 1.024 122 V CB -0.700 31.119 31.823 -0.007 0.000 0.648 122 V HN 0.568 nan 8.190 nan 0.000 0.447 123 L N -0.573 120.650 121.223 -0.001 0.000 2.109 123 L HA -0.118 4.216 4.340 -0.009 0.000 0.207 123 L C 2.324 179.195 176.870 0.003 0.000 1.086 123 L CA 1.276 56.116 54.840 -0.000 0.000 0.760 123 L CB -0.712 41.346 42.059 -0.002 0.000 0.910 123 L HN 0.301 nan 8.230 nan 0.000 0.437 124 D N -0.514 119.889 120.400 0.005 0.000 2.117 124 D HA -0.204 4.430 4.640 -0.009 0.000 0.197 124 D C 2.222 178.527 176.300 0.009 0.000 0.987 124 D CA 1.247 55.252 54.000 0.007 0.000 0.829 124 D CB -0.372 40.434 40.800 0.009 0.000 0.961 124 D HN 0.337 nan 8.370 nan 0.000 0.460 125 C N 0.986 120.292 119.300 0.010 0.000 2.413 125 C HA -0.065 4.389 4.460 -0.009 0.000 0.276 125 C C 2.873 177.870 174.990 0.010 0.000 1.236 125 C CA 1.504 60.530 59.018 0.012 0.000 1.735 125 C CB -1.100 26.648 27.740 0.013 0.000 2.031 125 C HN 0.340 nan 8.230 nan 0.000 0.474 126 A N 0.217 123.042 122.820 0.008 0.000 1.940 126 A HA -0.195 4.119 4.320 -0.009 0.000 0.219 126 A C 2.180 179.768 177.584 0.008 0.000 1.176 126 A CA 1.860 53.901 52.037 0.007 0.000 0.631 126 A CB -0.606 18.397 19.000 0.005 0.000 0.814 126 A HN 0.793 nan 8.150 nan 0.000 0.446 127 K N -1.594 118.810 120.400 0.007 0.000 2.504 127 K HA 0.153 4.467 4.320 -0.009 0.000 0.195 127 K C 1.054 177.659 176.600 0.007 0.000 1.036 127 K CA 0.532 56.823 56.287 0.006 0.000 0.984 127 K CB -0.101 32.402 32.500 0.005 0.000 0.788 127 K HN 0.728 nan 8.250 nan 0.000 0.488 128 G N 1.152 109.958 108.800 0.009 0.000 2.163 128 G HA2 -0.202 3.753 3.960 -0.009 0.000 0.213 128 G HA3 -0.202 3.753 3.960 -0.009 0.000 0.213 128 G C -0.054 174.852 174.900 0.010 0.000 0.991 128 G CA -0.235 44.871 45.100 0.009 0.000 0.653 128 G HN 0.197 nan 8.290 nan 0.000 0.518 129 R N 0.000 120.506 120.500 0.010 0.000 2.786 129 R HA 0.000 4.334 4.340 -0.009 0.000 0.208 129 R CA 0.000 56.106 56.100 0.011 0.000 0.921 129 R CB 0.000 30.306 30.300 0.010 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535