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 1akv_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKALIVYGST TGNTEYTAET IARELADAGY EVDSRDAASV EAGGLFEGFD DATA SEQUENCE LVLLGCSTWG DDSIELQDDF IPLFDSLEET GAQGRKVACF GCGASSYEYF DATA SEQUENCE CGAVDAIEEK LKNLGAEIVQ DGLRIDGDPR AARDDIVGWA HDVRGAI 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.127 177.300 -0.288 0.000 1.155 2 P CA 0.000 62.809 63.100 -0.486 0.000 0.800 2 P CB 0.000 31.258 31.700 -0.736 0.000 0.726 3 K N 0.812 121.181 120.400 -0.051 0.000 2.307 3 K HA 0.830 5.151 4.320 0.001 0.000 0.263 3 K C -0.971 175.854 176.600 0.375 0.000 0.973 3 K CA -0.514 55.863 56.287 0.149 0.000 0.846 3 K CB 1.999 34.551 32.500 0.088 0.000 1.100 3 K HN 0.596 nan 8.250 nan 0.000 0.438 4 A N 4.052 127.124 122.820 0.420 0.000 2.350 4 A HA 0.536 4.857 4.320 0.001 0.000 0.324 4 A C -1.143 176.490 177.584 0.082 0.000 1.118 4 A CA -0.787 51.434 52.037 0.307 0.000 0.783 4 A CB 0.919 20.088 19.000 0.282 0.000 1.236 4 A HN 0.725 nan 8.150 nan 0.000 0.457 5 L N 3.365 124.377 121.223 -0.352 0.000 2.296 5 L HA 0.621 4.962 4.340 0.001 0.000 0.286 5 L C -1.321 175.386 176.870 -0.272 0.000 1.023 5 L CA -0.631 53.775 54.840 -0.725 0.000 0.812 5 L CB 1.008 42.197 42.059 -1.451 0.000 1.223 5 L HN 0.681 nan 8.230 nan 0.000 0.421 6 I N 5.291 125.811 120.570 -0.083 0.000 2.406 6 I HA 0.389 4.560 4.170 0.001 0.000 0.290 6 I C -0.684 175.528 176.117 0.159 0.000 0.999 6 I CA -0.659 60.711 61.300 0.116 0.000 1.124 6 I CB 2.056 40.175 38.000 0.199 0.000 1.289 6 I HN 0.219 nan 8.210 nan 0.000 0.441 7 V N 7.176 127.205 119.914 0.191 0.000 2.444 7 V HA 0.447 4.568 4.120 0.001 0.000 0.294 7 V C -0.976 175.266 176.094 0.247 0.000 1.022 7 V CA -0.683 61.695 62.300 0.130 0.000 0.850 7 V CB 1.440 33.312 31.823 0.080 0.000 0.992 7 V HN 0.609 nan 8.190 nan 0.000 0.426 8 Y N 1.903 122.316 120.300 0.188 0.000 2.536 8 Y HA 0.952 5.503 4.550 0.001 0.000 0.347 8 Y C 0.135 176.172 175.900 0.229 0.000 1.000 8 Y CA -1.400 56.802 58.100 0.169 0.000 1.051 8 Y CB 2.129 40.685 38.460 0.161 0.000 1.259 8 Y HN 0.641 nan 8.280 nan 0.000 0.468 9 G N 0.833 109.844 108.800 0.352 0.000 2.557 9 G HA2 0.496 4.457 3.960 0.001 0.000 0.310 9 G HA3 0.496 4.457 3.960 0.001 0.000 0.310 9 G C -1.567 173.507 174.900 0.289 0.000 1.328 9 G CA -0.827 44.455 45.100 0.303 0.000 0.945 9 G HN 0.712 nan 8.290 nan 0.000 0.494 10 S N 1.321 117.201 115.700 0.299 0.000 2.668 10 S HA 0.514 4.984 4.470 0.001 0.000 0.277 10 S C 0.820 175.543 174.600 0.204 0.000 1.170 10 S CA -0.486 57.883 58.200 0.283 0.000 0.994 10 S CB 1.677 65.074 63.200 0.329 0.000 1.051 10 S HN 0.409 nan 8.310 nan 0.000 0.484 11 T N 2.232 116.914 114.554 0.214 0.000 2.901 11 T HA 0.009 4.360 4.350 0.001 0.000 0.252 11 T C 1.812 176.589 174.700 0.129 0.000 1.035 11 T CA 1.556 63.712 62.100 0.092 0.000 1.142 11 T CB -0.186 68.621 68.868 -0.101 0.000 0.869 11 T HN 0.791 nan 8.240 nan 0.000 0.442 12 T N -1.473 113.207 114.554 0.209 0.000 3.105 12 T HA 0.478 4.829 4.350 0.001 0.000 0.253 12 T C 1.548 176.321 174.700 0.122 0.000 1.047 12 T CA 0.709 62.900 62.100 0.152 0.000 0.944 12 T CB 0.291 69.260 68.868 0.170 0.000 1.016 12 T HN 0.484 nan 8.240 nan 0.000 0.544 13 G N 1.658 110.540 108.800 0.137 0.000 2.175 13 G HA2 -0.298 3.663 3.960 0.001 0.000 0.244 13 G HA3 -0.298 3.663 3.960 0.001 0.000 0.244 13 G C 0.929 175.896 174.900 0.113 0.000 0.982 13 G CA 0.204 45.372 45.100 0.115 0.000 0.641 13 G HN 0.468 nan 8.290 nan 0.000 0.527 14 N N 0.529 119.298 118.700 0.115 0.000 2.135 14 N HA -0.024 4.717 4.740 0.001 0.000 0.186 14 N C 2.262 177.861 175.510 0.148 0.000 1.027 14 N CA 1.888 55.007 53.050 0.116 0.000 0.849 14 N CB -0.587 37.943 38.487 0.072 0.000 1.002 14 N HN 0.437 nan 8.380 nan 0.000 0.425 15 T N 0.814 115.442 114.554 0.124 0.000 2.867 15 T HA -0.099 4.252 4.350 0.001 0.000 0.268 15 T C 1.713 176.448 174.700 0.058 0.000 1.057 15 T CA 0.889 63.070 62.100 0.135 0.000 1.136 15 T CB 0.045 68.983 68.868 0.118 0.000 0.874 15 T HN 0.388 nan 8.240 nan 0.000 0.466 16 E N 0.117 120.279 120.200 -0.064 0.000 2.047 16 E HA -0.169 4.182 4.350 0.001 0.000 0.191 16 E C 2.005 178.447 176.600 -0.264 0.000 0.987 16 E CA 0.864 56.992 56.400 -0.452 0.000 0.799 16 E CB -0.228 29.341 29.700 -0.217 0.000 0.752 16 E HN 0.633 nan 8.360 nan 0.000 0.449 17 Y N 1.505 121.719 120.300 -0.143 0.000 2.165 17 Y HA -0.228 4.323 4.550 0.001 0.000 0.286 17 Y C 2.269 178.102 175.900 -0.111 0.000 1.155 17 Y CA 2.306 60.344 58.100 -0.102 0.000 1.164 17 Y CB -0.696 37.731 38.460 -0.054 0.000 0.978 17 Y HN -0.003 nan 8.280 nan 0.000 0.513 18 T N 1.017 115.464 114.554 -0.179 0.000 2.652 18 T HA -0.259 4.092 4.350 0.001 0.000 0.267 18 T C 2.140 176.597 174.700 -0.405 0.000 1.039 18 T CA 1.932 63.880 62.100 -0.253 0.000 1.153 18 T CB -0.952 67.925 68.868 0.016 0.000 0.863 18 T HN 0.525 nan 8.240 nan 0.000 0.428 19 A N 1.411 124.079 122.820 -0.253 0.000 1.933 19 A HA -0.153 4.168 4.320 0.001 0.000 0.218 19 A C 2.182 179.602 177.584 -0.272 0.000 1.175 19 A CA 1.792 53.692 52.037 -0.228 0.000 0.628 19 A CB -0.553 18.411 19.000 -0.061 0.000 0.814 19 A HN 0.614 nan 8.150 nan 0.000 0.444 20 E N -0.956 119.053 120.200 -0.320 0.000 2.107 20 E HA -0.086 4.265 4.350 0.001 0.000 0.191 20 E C 2.018 178.443 176.600 -0.291 0.000 0.982 20 E CA 1.397 57.645 56.400 -0.253 0.000 0.809 20 E CB -0.244 29.326 29.700 -0.218 0.000 0.756 20 E HN 0.588 nan 8.360 nan 0.000 0.459 21 T N 1.273 115.553 114.554 -0.456 0.000 2.708 21 T HA -0.115 4.236 4.350 0.001 0.000 0.266 21 T C 1.965 176.510 174.700 -0.258 0.000 1.037 21 T CA 0.900 62.759 62.100 -0.402 0.000 1.146 21 T CB -0.165 68.351 68.868 -0.586 0.000 0.865 21 T HN 0.100 nan 8.240 nan 0.000 0.435 22 I N 1.368 121.765 120.570 -0.289 0.000 2.179 22 I HA -0.177 3.993 4.170 0.001 0.000 0.242 22 I C 2.971 178.982 176.117 -0.176 0.000 1.088 22 I CA 1.133 62.297 61.300 -0.228 0.000 1.357 22 I CB -0.550 37.249 38.000 -0.335 0.000 1.051 22 I HN 0.191 nan 8.210 nan 0.000 0.409 23 A N 0.858 123.587 122.820 -0.152 0.000 1.883 23 A HA -0.288 4.033 4.320 0.001 0.000 0.217 23 A C 2.342 179.878 177.584 -0.080 0.000 1.186 23 A CA 2.178 54.161 52.037 -0.089 0.000 0.624 23 A CB -0.589 18.382 19.000 -0.048 0.000 0.822 23 A HN 0.296 nan 8.150 nan 0.000 0.444 24 R N 0.035 120.480 120.500 -0.091 0.000 2.081 24 R HA -0.101 4.240 4.340 0.001 0.000 0.235 24 R C 2.082 178.341 176.300 -0.068 0.000 1.131 24 R CA 1.900 57.959 56.100 -0.067 0.000 0.960 24 R CB -0.567 29.689 30.300 -0.074 0.000 0.856 24 R HN 0.591 nan 8.270 nan 0.000 0.436 25 E N -0.158 119.986 120.200 -0.094 0.000 2.051 25 E HA -0.145 4.206 4.350 0.001 0.000 0.192 25 E C 1.682 178.210 176.600 -0.119 0.000 0.991 25 E CA 1.192 57.539 56.400 -0.088 0.000 0.799 25 E CB -0.024 29.623 29.700 -0.087 0.000 0.748 25 E HN 0.213 nan 8.360 nan 0.000 0.449 26 L N 0.619 121.729 121.223 -0.189 0.000 2.072 26 L HA -0.050 4.291 4.340 0.001 0.000 0.205 26 L C 2.482 179.286 176.870 -0.111 0.000 1.079 26 L CA 1.713 56.352 54.840 -0.334 0.000 0.752 26 L CB -1.264 40.505 42.059 -0.484 0.000 0.906 26 L HN 0.066 nan 8.230 nan 0.000 0.436 27 A N -0.843 121.960 122.820 -0.028 0.000 1.933 27 A HA -0.207 4.113 4.320 0.001 0.000 0.218 27 A C 2.014 179.625 177.584 0.044 0.000 1.175 27 A CA 1.771 53.833 52.037 0.043 0.000 0.628 27 A CB -0.593 18.424 19.000 0.029 0.000 0.814 27 A HN 0.369 nan 8.150 nan 0.000 0.444 28 D N -0.025 120.383 120.400 0.013 0.000 2.178 28 D HA -0.016 4.625 4.640 0.001 0.000 0.201 28 D C 1.943 178.267 176.300 0.040 0.000 0.980 28 D CA 1.349 55.360 54.000 0.019 0.000 0.842 28 D CB -0.227 40.574 40.800 0.001 0.000 0.948 28 D HN 0.434 nan 8.370 nan 0.000 0.472 29 A N -0.703 122.149 122.820 0.053 0.000 2.208 29 A HA 0.397 4.718 4.320 0.001 0.000 0.209 29 A C 1.769 179.448 177.584 0.159 0.000 1.161 29 A CA 1.193 53.288 52.037 0.097 0.000 0.782 29 A CB -0.072 18.986 19.000 0.098 0.000 0.816 29 A HN 0.261 nan 8.150 nan 0.000 0.477 30 G N -2.754 106.138 108.800 0.153 0.000 2.176 30 G HA2 -0.243 3.718 3.960 0.001 0.000 0.232 30 G HA3 -0.243 3.718 3.960 0.001 0.000 0.232 30 G C -0.013 174.989 174.900 0.170 0.000 0.986 30 G CA 0.079 45.258 45.100 0.130 0.000 0.643 30 G HN 0.317 nan 8.290 nan 0.000 0.522 31 Y N 1.059 121.364 120.300 0.009 0.000 2.357 31 Y HA 0.470 5.021 4.550 0.001 0.000 0.340 31 Y C 0.977 176.896 175.900 0.031 0.000 1.260 31 Y CA -0.451 57.660 58.100 0.018 0.000 1.425 31 Y CB 0.622 39.093 38.460 0.018 0.000 1.326 31 Y HN 0.262 nan 8.280 nan 0.000 0.580 32 E N 1.649 121.956 120.200 0.177 0.000 2.200 32 E HA 0.495 4.846 4.350 0.001 0.000 0.283 32 E C -1.719 175.012 176.600 0.218 0.000 1.015 32 E CA -0.409 56.080 56.400 0.149 0.000 0.819 32 E CB 0.730 30.486 29.700 0.093 0.000 1.081 32 E HN 0.401 nan 8.360 nan 0.000 0.397 33 V N 4.309 124.332 119.914 0.182 0.000 2.540 33 V HA 0.247 4.368 4.120 0.001 0.000 0.302 33 V C -0.907 175.279 176.094 0.153 0.000 1.035 33 V CA -0.914 61.488 62.300 0.169 0.000 0.873 33 V CB 1.942 33.827 31.823 0.103 0.000 0.992 33 V HN 0.691 nan 8.190 nan 0.000 0.428 34 D N 2.398 122.891 120.400 0.155 0.000 2.441 34 D HA 0.396 5.037 4.640 0.001 0.000 0.231 34 D C -0.351 175.987 176.300 0.063 0.000 1.073 34 D CA 0.256 54.335 54.000 0.132 0.000 0.850 34 D CB 1.752 42.681 40.800 0.214 0.000 1.062 34 D HN 0.457 nan 8.370 nan 0.000 0.524 35 S N 3.156 118.916 115.700 0.100 0.000 2.448 35 S HA 0.530 5.001 4.470 0.001 0.000 0.320 35 S C -0.400 174.308 174.600 0.180 0.000 1.071 35 S CA -0.711 57.581 58.200 0.153 0.000 1.113 35 S CB 0.296 63.594 63.200 0.164 0.000 0.972 35 S HN 0.266 nan 8.310 nan 0.000 0.465 36 R N 2.663 123.240 120.500 0.127 0.000 2.686 36 R HA 0.358 4.699 4.340 0.001 0.000 0.286 36 R C -1.223 174.897 176.300 -0.301 0.000 0.969 36 R CA -0.993 55.109 56.100 0.002 0.000 0.898 36 R CB 1.241 31.527 30.300 -0.023 0.000 1.183 36 R HN 0.547 nan 8.270 nan 0.000 0.456 37 D N 1.360 121.488 120.400 -0.454 0.000 2.389 37 D HA 0.092 4.732 4.640 0.001 0.000 0.247 37 D C 0.826 176.870 176.300 -0.426 0.000 1.128 37 D CA 0.105 53.596 54.000 -0.848 0.000 0.884 37 D CB 1.737 42.310 40.800 -0.378 0.000 1.194 37 D HN 0.633 nan 8.370 nan 0.000 0.441 38 A N 3.917 126.515 122.820 -0.370 0.000 2.024 38 A HA -0.094 4.227 4.320 0.001 0.000 0.220 38 A C 2.060 179.530 177.584 -0.190 0.000 1.164 38 A CA 1.856 53.742 52.037 -0.252 0.000 0.643 38 A CB -0.484 18.345 19.000 -0.286 0.000 0.806 38 A HN 0.663 nan 8.150 nan 0.000 0.451 39 A N 0.092 122.822 122.820 -0.150 0.000 2.019 39 A HA -0.059 4.262 4.320 0.001 0.000 0.219 39 A C 2.342 179.876 177.584 -0.084 0.000 1.164 39 A CA 2.079 54.057 52.037 -0.097 0.000 0.644 39 A CB -0.626 18.334 19.000 -0.067 0.000 0.805 39 A HN 1.054 nan 8.150 nan 0.000 0.449 40 S N -1.676 113.970 115.700 -0.091 0.000 2.556 40 S HA 0.294 4.764 4.470 0.001 0.000 0.216 40 S C 0.370 174.937 174.600 -0.055 0.000 0.970 40 S CA 0.022 58.186 58.200 -0.060 0.000 0.912 40 S CB -0.261 62.910 63.200 -0.048 0.000 0.790 40 S HN 0.093 nan 8.310 nan 0.000 0.504 41 V N 1.854 121.721 119.914 -0.078 0.000 2.743 41 V HA 0.442 4.563 4.120 0.001 0.000 0.301 41 V C -0.318 175.732 176.094 -0.072 0.000 1.057 41 V CA -0.634 61.626 62.300 -0.067 0.000 1.006 41 V CB 1.692 33.459 31.823 -0.095 0.000 1.024 41 V HN 0.454 nan 8.190 nan 0.000 0.473 42 E N 1.995 122.162 120.200 -0.056 0.000 2.171 42 E HA 0.533 4.884 4.350 0.001 0.000 0.271 42 E C 0.493 177.042 176.600 -0.085 0.000 0.916 42 E CA -0.237 56.125 56.400 -0.064 0.000 0.774 42 E CB 1.873 31.546 29.700 -0.044 0.000 1.128 42 E HN 0.749 nan 8.360 nan 0.000 0.403 43 A N 3.299 126.047 122.820 -0.119 0.000 1.930 43 A HA 0.013 4.334 4.320 0.001 0.000 0.217 43 A C 1.483 178.958 177.584 -0.181 0.000 1.175 43 A CA 0.920 52.851 52.037 -0.176 0.000 0.627 43 A CB -0.628 18.259 19.000 -0.190 0.000 0.815 43 A HN 0.660 nan 8.150 nan 0.000 0.443 44 G N -0.608 108.118 108.800 -0.124 0.000 2.151 44 G HA2 0.407 4.368 3.960 0.001 0.000 0.269 44 G HA3 0.407 4.368 3.960 0.001 0.000 0.269 44 G C 1.183 176.033 174.900 -0.083 0.000 1.069 44 G CA 0.297 45.336 45.100 -0.101 0.000 1.080 44 G HN 1.606 nan 8.290 nan 0.000 0.405 45 G N 1.938 110.677 108.800 -0.103 0.000 2.233 45 G HA2 -0.301 3.660 3.960 0.001 0.000 0.270 45 G HA3 -0.301 3.660 3.960 0.001 0.000 0.270 45 G C 1.189 176.087 174.900 -0.004 0.000 1.011 45 G CA 0.716 45.783 45.100 -0.055 0.000 0.762 45 G HN 1.137 nan 8.290 nan 0.000 0.511 46 L N -0.822 120.365 121.223 -0.061 0.000 2.081 46 L HA 0.073 4.414 4.340 0.001 0.000 0.212 46 L C 2.308 179.424 176.870 0.409 0.000 1.080 46 L CA 2.288 57.184 54.840 0.094 0.000 0.754 46 L CB -0.459 41.582 42.059 -0.030 0.000 0.893 46 L HN 0.246 nan 8.230 nan 0.000 0.433 47 F N -0.056 119.992 119.950 0.164 0.000 2.797 47 F HA 0.195 4.723 4.527 0.001 0.000 0.302 47 F C 1.119 177.118 175.800 0.332 0.000 1.130 47 F CA -0.907 57.254 58.000 0.269 0.000 1.387 47 F CB -1.264 37.822 39.000 0.144 0.000 1.107 47 F HN 0.151 nan 8.300 nan 0.000 0.577 48 E N 0.140 120.552 120.200 0.353 0.000 2.415 48 E HA 0.297 4.648 4.350 0.001 0.000 0.263 48 E C 1.332 177.943 176.600 0.017 0.000 0.995 48 E CA 0.722 57.219 56.400 0.162 0.000 0.915 48 E CB 0.194 29.941 29.700 0.078 0.000 0.951 48 E HN 0.398 nan 8.360 nan 0.000 0.449 49 G N 2.960 111.722 108.800 -0.062 0.000 2.176 49 G HA2 -0.285 3.676 3.960 0.001 0.000 0.253 49 G HA3 -0.285 3.676 3.960 0.001 0.000 0.253 49 G C -0.214 174.421 174.900 -0.441 0.000 0.979 49 G CA -0.395 44.551 45.100 -0.257 0.000 0.641 49 G HN 0.411 nan 8.290 nan 0.000 0.530 50 F N 1.301 121.286 119.950 0.059 0.000 2.421 50 F HA 0.492 5.020 4.527 0.001 0.000 0.337 50 F C 1.168 176.984 175.800 0.026 0.000 1.105 50 F CA -0.987 57.040 58.000 0.044 0.000 1.049 50 F CB 1.335 40.364 39.000 0.049 0.000 1.139 50 F HN -0.079 nan 8.300 nan 0.000 0.479 51 D N 2.036 122.554 120.400 0.196 0.000 2.249 51 D HA 0.053 4.694 4.640 0.001 0.000 0.205 51 D C 0.175 176.545 176.300 0.116 0.000 0.962 51 D CA 1.117 55.178 54.000 0.102 0.000 0.860 51 D CB 0.833 41.648 40.800 0.026 0.000 0.955 51 D HN 0.205 nan 8.370 nan 0.000 0.505 52 L N 0.756 122.079 121.223 0.165 0.000 2.482 52 L HA 0.339 4.680 4.340 0.001 0.000 0.263 52 L C -1.706 175.170 176.870 0.011 0.000 0.957 52 L CA -0.589 54.308 54.840 0.095 0.000 0.836 52 L CB 2.893 45.034 42.059 0.137 0.000 1.324 52 L HN -0.366 nan 8.230 nan 0.000 0.406 53 V N 5.164 125.017 119.914 -0.103 0.000 2.531 53 V HA 0.462 4.583 4.120 0.001 0.000 0.301 53 V C -0.410 175.605 176.094 -0.131 0.000 1.034 53 V CA -0.451 61.677 62.300 -0.288 0.000 0.865 53 V CB 2.027 33.409 31.823 -0.736 0.000 0.995 53 V HN 0.522 nan 8.190 nan 0.000 0.424 54 L N 6.083 127.303 121.223 -0.005 0.000 2.298 54 L HA 0.585 4.926 4.340 0.001 0.000 0.284 54 L C -0.781 176.251 176.870 0.270 0.000 1.013 54 L CA -0.363 54.630 54.840 0.255 0.000 0.824 54 L CB 1.461 43.753 42.059 0.389 0.000 1.221 54 L HN 0.417 nan 8.230 nan 0.000 0.418 55 L N 3.376 124.689 121.223 0.150 0.000 2.287 55 L HA 0.644 4.984 4.340 0.001 0.000 0.287 55 L C 0.490 177.021 176.870 -0.566 0.000 1.022 55 L CA -0.425 54.418 54.840 0.004 0.000 0.814 55 L CB 1.585 43.739 42.059 0.158 0.000 1.217 55 L HN 0.622 nan 8.230 nan 0.000 0.420 56 G N 1.765 110.025 108.800 -0.900 0.000 2.461 56 G HA2 0.559 4.520 3.960 0.001 0.000 0.323 56 G HA3 0.559 4.520 3.960 0.001 0.000 0.323 56 G C -1.541 172.916 174.900 -0.738 0.000 1.229 56 G CA -0.325 43.787 45.100 -1.647 0.000 0.941 56 G HN 0.638 nan 8.290 nan 0.000 0.477 57 C N 2.342 121.228 119.300 -0.690 0.000 2.752 57 C HA 0.714 5.175 4.460 0.001 0.000 0.360 57 C C 0.488 175.299 174.990 -0.298 0.000 1.081 57 C CA -0.661 58.048 59.018 -0.515 0.000 1.272 57 C CB 0.521 27.699 27.740 -0.937 0.000 1.754 57 C HN 1.044 nan 8.230 nan 0.000 0.483 58 S N 4.179 119.825 115.700 -0.091 0.000 2.593 58 S HA 0.621 5.092 4.470 0.001 0.000 0.269 58 S C -0.077 174.413 174.600 -0.184 0.000 1.334 58 S CA -0.210 57.930 58.200 -0.101 0.000 1.015 58 S CB 0.893 64.142 63.200 0.081 0.000 0.912 58 S HN 0.845 nan 8.310 nan 0.000 0.541 59 T N 1.760 116.033 114.554 -0.468 0.000 2.824 59 T HA 0.526 4.877 4.350 0.001 0.000 0.280 59 T C -0.909 173.256 174.700 -0.891 0.000 0.995 59 T CA -0.315 61.517 62.100 -0.447 0.000 1.009 59 T CB 0.339 68.993 68.868 -0.356 0.000 0.955 59 T HN 0.732 nan 8.240 nan 0.000 0.452 60 W N 0.544 121.749 121.300 -0.159 0.000 3.207 60 W HA 0.692 5.353 4.660 0.001 0.000 0.326 60 W C 0.702 177.166 176.519 -0.093 0.000 1.190 60 W CA -0.057 57.203 57.345 -0.142 0.000 1.011 60 W CB 0.829 30.235 29.460 -0.090 0.000 1.511 60 W HN 1.139 nan 8.180 nan 0.000 0.606 61 G N 0.832 109.754 108.800 0.204 0.000 2.710 61 G HA2 -0.055 3.906 3.960 0.001 0.000 0.668 61 G HA3 -0.055 3.906 3.960 0.001 0.000 0.668 61 G C -0.660 174.342 174.900 0.170 0.000 1.320 61 G CA 0.168 45.364 45.100 0.159 0.000 0.860 61 G HN 0.620 nan 8.290 nan 0.000 0.538 62 D N -2.127 118.393 120.400 0.201 0.000 3.093 62 D HA 0.123 4.764 4.640 0.001 0.000 0.206 62 D C 1.355 177.757 176.300 0.169 0.000 1.512 62 D CA 1.013 55.150 54.000 0.229 0.000 1.420 62 D CB 0.104 41.012 40.800 0.180 0.000 1.166 62 D HN 0.206 nan 8.370 nan 0.000 0.285 63 D N 0.012 120.499 120.400 0.145 0.000 2.339 63 D HA 0.133 4.774 4.640 0.001 0.000 0.217 63 D C 0.008 176.482 176.300 0.291 0.000 1.050 63 D CA 0.331 54.424 54.000 0.155 0.000 0.856 63 D CB 0.663 41.526 40.800 0.104 0.000 0.922 63 D HN 0.132 nan 8.370 nan 0.000 0.518 64 S N -0.111 115.748 115.700 0.266 0.000 2.549 64 S HA 0.503 4.974 4.470 0.001 0.000 0.280 64 S C -0.638 174.060 174.600 0.163 0.000 1.109 64 S CA -0.845 57.469 58.200 0.189 0.000 0.905 64 S CB 1.490 64.750 63.200 0.100 0.000 1.081 64 S HN -0.052 nan 8.310 nan 0.000 0.477 65 I N 2.686 123.265 120.570 0.015 0.000 2.496 65 I HA 0.319 4.490 4.170 0.001 0.000 0.285 65 I C 0.335 176.435 176.117 -0.027 0.000 1.080 65 I CA 0.165 61.451 61.300 -0.023 0.000 1.404 65 I CB 0.798 38.695 38.000 -0.171 0.000 1.403 65 I HN 0.689 nan 8.210 nan 0.000 0.539 66 E N 5.635 125.843 120.200 0.013 0.000 2.234 66 E HA 0.444 4.795 4.350 0.001 0.000 0.266 66 E C -1.281 175.349 176.600 0.050 0.000 0.877 66 E CA -0.947 55.474 56.400 0.036 0.000 0.758 66 E CB 2.261 32.032 29.700 0.118 0.000 1.170 66 E HN 0.258 nan 8.360 nan 0.000 0.415 67 L N 2.442 123.654 121.223 -0.019 0.000 2.395 67 L HA 0.118 4.458 4.340 0.001 0.000 0.269 67 L C 0.535 177.484 176.870 0.132 0.000 1.133 67 L CA 0.072 54.904 54.840 -0.014 0.000 0.812 67 L CB 0.725 42.716 42.059 -0.114 0.000 1.125 67 L HN 0.521 nan 8.230 nan 0.000 0.452 68 Q N 1.354 121.284 119.800 0.217 0.000 2.304 68 Q HA -0.151 4.190 4.340 0.001 0.000 0.301 68 Q C 0.509 176.533 176.000 0.039 0.000 1.063 68 Q CA 0.400 56.295 55.803 0.154 0.000 0.947 68 Q CB 0.680 29.560 28.738 0.237 0.000 1.201 68 Q HN 0.718 nan 8.270 nan 0.000 0.389 69 D N 2.749 123.078 120.400 -0.119 0.000 2.149 69 D HA -0.217 4.424 4.640 0.001 0.000 0.194 69 D C 0.623 176.913 176.300 -0.018 0.000 1.001 69 D CA 1.985 55.933 54.000 -0.088 0.000 0.849 69 D CB 0.341 41.040 40.800 -0.170 0.000 0.939 69 D HN 0.572 nan 8.370 nan 0.000 0.449 70 D N -1.134 119.268 120.400 0.004 0.000 2.269 70 D HA -0.116 4.525 4.640 0.001 0.000 0.208 70 D C 1.538 177.849 176.300 0.017 0.000 0.963 70 D CA 0.323 54.323 54.000 0.001 0.000 0.864 70 D CB -0.222 40.578 40.800 -0.001 0.000 0.936 70 D HN 0.324 nan 8.370 nan 0.000 0.505 71 F N 1.121 121.054 119.950 -0.029 0.000 2.512 71 F HA 0.081 4.608 4.527 0.001 0.000 0.296 71 F C 2.091 177.911 175.800 0.034 0.000 1.110 71 F CA 0.172 58.169 58.000 -0.004 0.000 1.446 71 F CB 0.059 39.055 39.000 -0.007 0.000 1.092 71 F HN -0.184 nan 8.300 nan 0.000 0.554 72 I N 1.179 121.846 120.570 0.161 0.000 2.113 72 I HA -0.300 3.871 4.170 0.001 0.000 0.242 72 I C -0.533 175.641 176.117 0.094 0.000 1.064 72 I CA 1.596 62.977 61.300 0.134 0.000 1.320 72 I CB -1.854 36.187 38.000 0.068 0.000 1.028 72 I HN 0.090 nan 8.210 nan 0.000 0.406 73 P HA -0.188 nan 4.420 nan 0.000 0.215 73 P C 1.827 179.081 177.300 -0.076 0.000 1.157 73 P CA 1.215 64.296 63.100 -0.032 0.000 0.868 73 P CB -0.069 31.597 31.700 -0.057 0.000 0.788 74 L N -0.999 120.111 121.223 -0.188 0.000 2.012 74 L HA -0.137 4.204 4.340 0.001 0.000 0.210 74 L C 2.322 179.113 176.870 -0.132 0.000 1.073 74 L CA 1.781 56.460 54.840 -0.268 0.000 0.748 74 L CB -1.689 40.023 42.059 -0.579 0.000 0.891 74 L HN -0.134 nan 8.230 nan 0.000 0.431 75 F N 0.526 120.394 119.950 -0.137 0.000 2.126 75 F HA -0.246 4.282 4.527 0.001 0.000 0.299 75 F C 2.092 177.903 175.800 0.018 0.000 1.096 75 F CA 2.030 60.074 58.000 0.073 0.000 1.255 75 F CB -0.380 38.766 39.000 0.243 0.000 0.997 75 F HN 0.214 nan 8.300 nan 0.000 0.479 76 D N -0.473 120.002 120.400 0.126 0.000 2.178 76 D HA -0.104 4.537 4.640 0.001 0.000 0.201 76 D C 1.721 177.962 176.300 -0.097 0.000 0.980 76 D CA 1.328 55.342 54.000 0.024 0.000 0.842 76 D CB -0.174 40.671 40.800 0.075 0.000 0.948 76 D HN 0.198 nan 8.370 nan 0.000 0.472 77 S N -0.045 115.587 115.700 -0.113 0.000 2.588 77 S HA 0.226 4.697 4.470 0.001 0.000 0.245 77 S C 1.559 176.048 174.600 -0.186 0.000 1.021 77 S CA -0.323 57.795 58.200 -0.136 0.000 1.006 77 S CB 0.366 63.496 63.200 -0.117 0.000 0.830 77 S HN 0.207 nan 8.310 nan 0.000 0.468 78 L N 2.066 123.157 121.223 -0.221 0.000 2.265 78 L HA -0.093 4.248 4.340 0.001 0.000 0.215 78 L C 2.696 179.440 176.870 -0.211 0.000 1.117 78 L CA 1.244 55.950 54.840 -0.222 0.000 0.782 78 L CB -0.162 41.777 42.059 -0.199 0.000 0.914 78 L HN 0.471 nan 8.230 nan 0.000 0.441 79 E N 0.158 120.251 120.200 -0.179 0.000 2.418 79 E HA -0.224 4.127 4.350 0.001 0.000 0.197 79 E C 1.045 177.563 176.600 -0.138 0.000 1.026 79 E CA 0.950 57.270 56.400 -0.135 0.000 0.862 79 E CB -0.157 29.477 29.700 -0.110 0.000 0.799 79 E HN 0.584 nan 8.360 nan 0.000 0.518 80 E N 0.693 120.791 120.200 -0.169 0.000 2.474 80 E HA 0.004 4.355 4.350 0.001 0.000 0.195 80 E C 1.415 177.883 176.600 -0.221 0.000 1.039 80 E CA 0.789 57.094 56.400 -0.158 0.000 0.881 80 E CB 0.246 29.863 29.700 -0.138 0.000 0.970 80 E HN 0.441 nan 8.360 nan 0.000 0.486 81 T N -2.100 112.234 114.554 -0.366 0.000 3.085 81 T HA 0.092 4.443 4.350 0.001 0.000 0.263 81 T C 1.546 175.996 174.700 -0.417 0.000 1.127 81 T CA 0.423 62.141 62.100 -0.637 0.000 1.103 81 T CB 0.124 68.093 68.868 -1.498 0.000 0.921 81 T HN 0.211 nan 8.240 nan 0.000 0.510 82 G N 0.691 109.381 108.800 -0.183 0.000 2.248 82 G HA2 -0.013 3.948 3.960 0.001 0.000 0.252 82 G HA3 -0.013 3.948 3.960 0.001 0.000 0.252 82 G C 0.708 175.686 174.900 0.129 0.000 1.085 82 G CA -0.075 45.022 45.100 -0.006 0.000 0.845 82 G HN 0.981 nan 8.290 nan 0.000 0.494 83 A N -0.837 122.052 122.820 0.116 0.000 2.072 83 A HA 0.435 4.756 4.320 0.001 0.000 0.216 83 A C 1.418 179.096 177.584 0.157 0.000 1.156 83 A CA 1.682 53.882 52.037 0.273 0.000 0.701 83 A CB 0.005 19.159 19.000 0.256 0.000 0.816 83 A HN 1.165 nan 8.150 nan 0.000 0.458 84 Q N -0.153 119.700 119.800 0.088 0.000 2.286 84 Q HA 0.356 4.697 4.340 0.001 0.000 0.290 84 Q C 1.056 177.098 176.000 0.069 0.000 1.049 84 Q CA 1.238 57.079 55.803 0.063 0.000 0.923 84 Q CB -0.065 28.694 28.738 0.035 0.000 1.183 84 Q HN 1.049 nan 8.270 nan 0.000 0.383 85 G N 3.148 111.984 108.800 0.060 0.000 2.189 85 G HA2 -0.376 3.585 3.960 0.001 0.000 0.267 85 G HA3 -0.376 3.585 3.960 0.001 0.000 0.267 85 G C 0.107 175.046 174.900 0.065 0.000 0.975 85 G CA 0.468 45.600 45.100 0.053 0.000 0.644 85 G HN 0.717 nan 8.290 nan 0.000 0.537 86 R N 1.263 121.819 120.500 0.093 0.000 2.438 86 R HA 0.515 4.856 4.340 0.001 0.000 0.287 86 R C 0.505 176.845 176.300 0.066 0.000 1.077 86 R CA -0.169 55.992 56.100 0.102 0.000 1.034 86 R CB 0.319 30.721 30.300 0.171 0.000 0.993 86 R HN 0.281 nan 8.270 nan 0.000 0.459 87 K N 3.749 124.177 120.400 0.047 0.000 2.349 87 K HA 0.242 4.563 4.320 0.001 0.000 0.288 87 K C -0.471 176.134 176.600 0.009 0.000 1.058 87 K CA -0.370 55.933 56.287 0.027 0.000 0.953 87 K CB 0.717 33.230 32.500 0.021 0.000 0.997 87 K HN 0.494 nan 8.250 nan 0.000 0.477 88 V N -1.195 118.727 119.914 0.013 0.000 3.160 88 V HA 0.966 5.087 4.120 0.001 0.000 0.310 88 V C -1.126 174.999 176.094 0.052 0.000 1.181 88 V CA -1.071 61.234 62.300 0.007 0.000 1.047 88 V CB 1.919 33.749 31.823 0.012 0.000 1.068 88 V HN 0.796 nan 8.190 nan 0.000 0.441 89 A N 0.173 123.062 122.820 0.116 0.000 2.605 89 A HA 0.840 5.161 4.320 0.001 0.000 0.294 89 A C -0.950 176.863 177.584 0.381 0.000 1.062 89 A CA -0.291 51.894 52.037 0.247 0.000 0.682 89 A CB 1.376 20.492 19.000 0.193 0.000 1.278 89 A HN 1.464 nan 8.150 nan 0.000 0.410 90 C N 0.760 120.289 119.300 0.381 0.000 2.561 90 C HA 0.960 5.421 4.460 0.001 0.000 0.319 90 C C -0.573 174.450 174.990 0.056 0.000 1.198 90 C CA -0.663 58.459 59.018 0.172 0.000 1.665 90 C CB 0.403 28.147 27.740 0.006 0.000 2.258 90 C HN 0.912 nan 8.230 nan 0.000 0.493 91 F N -0.138 119.651 119.950 -0.269 0.000 2.650 91 F HA 0.997 5.525 4.527 0.001 0.000 0.320 91 F C -0.057 175.543 175.800 -0.335 0.000 1.091 91 F CA -0.743 56.953 58.000 -0.506 0.000 0.962 91 F CB 1.413 39.967 39.000 -0.742 0.000 1.363 91 F HN 0.926 nan 8.300 nan 0.000 0.482 92 G N -0.515 108.163 108.800 -0.204 0.000 2.387 92 G HA2 0.460 4.420 3.960 0.001 0.000 0.294 92 G HA3 0.460 4.420 3.960 0.001 0.000 0.294 92 G C -2.354 172.439 174.900 -0.179 0.000 1.509 92 G CA -0.862 44.087 45.100 -0.252 0.000 0.806 92 G HN 0.947 nan 8.290 nan 0.000 0.546 93 C N -0.018 119.195 119.300 -0.145 0.000 2.366 93 C HA 1.051 5.512 4.460 0.001 0.000 0.345 93 C C 1.070 175.938 174.990 -0.204 0.000 1.209 93 C CA 0.848 59.799 59.018 -0.112 0.000 2.050 93 C CB 0.736 28.455 27.740 -0.034 0.000 2.359 93 C HN 1.360 nan 8.230 nan 0.000 0.527 94 G N 0.417 109.140 108.800 -0.127 0.000 2.650 94 G HA2 0.790 4.751 3.960 0.001 0.000 0.310 94 G HA3 0.790 4.751 3.960 0.001 0.000 0.310 94 G C -1.964 173.023 174.900 0.145 0.000 1.270 94 G CA 0.127 45.154 45.100 -0.122 0.000 0.810 94 G HN 1.196 nan 8.290 nan 0.000 0.493 95 A N -0.431 122.553 122.820 0.273 0.000 2.429 95 A HA 0.632 4.953 4.320 0.001 0.000 0.289 95 A C 0.809 178.493 177.584 0.166 0.000 1.043 95 A CA 0.576 52.737 52.037 0.207 0.000 0.722 95 A CB 1.329 20.426 19.000 0.162 0.000 1.243 95 A HN 1.850 nan 8.150 nan 0.000 0.415 96 S N 1.199 116.689 115.700 -0.351 0.000 2.493 96 S HA -0.161 4.310 4.470 0.001 0.000 0.243 96 S C 1.509 175.991 174.600 -0.197 0.000 0.991 96 S CA 1.625 59.470 58.200 -0.592 0.000 0.957 96 S CB -0.541 62.193 63.200 -0.777 0.000 0.756 96 S HN 1.433 nan 8.310 nan 0.000 0.521 97 S N -0.670 114.978 115.700 -0.087 0.000 2.522 97 S HA 0.167 4.638 4.470 0.001 0.000 0.227 97 S C 0.174 174.653 174.600 -0.201 0.000 0.986 97 S CA -0.372 57.745 58.200 -0.138 0.000 0.929 97 S CB -0.611 62.492 63.200 -0.162 0.000 0.769 97 S HN 0.536 nan 8.310 nan 0.000 0.529 98 Y N 2.090 122.346 120.300 -0.073 0.000 2.316 98 Y HA 0.359 4.910 4.550 0.001 0.000 0.324 98 Y C 1.743 177.578 175.900 -0.107 0.000 1.267 98 Y CA -0.930 57.127 58.100 -0.072 0.000 1.311 98 Y CB 0.531 38.967 38.460 -0.040 0.000 1.267 98 Y HN 0.061 nan 8.280 nan 0.000 0.516 99 E N 0.990 121.147 120.200 -0.072 0.000 2.058 99 E HA -0.203 4.148 4.350 0.001 0.000 0.194 99 E C -0.621 175.740 176.600 -0.399 0.000 0.997 99 E CA 1.286 57.470 56.400 -0.360 0.000 0.801 99 E CB 0.009 29.326 29.700 -0.638 0.000 0.746 99 E HN 0.588 nan 8.360 nan 0.000 0.450 100 Y N 0.134 120.510 120.300 0.128 0.000 2.944 100 Y HA 0.200 4.751 4.550 0.002 0.000 0.335 100 Y C -0.637 175.320 175.900 0.095 0.000 1.075 100 Y CA -1.304 56.844 58.100 0.080 0.000 1.240 100 Y CB 0.022 38.494 38.460 0.021 0.000 1.167 100 Y HN -0.011 nan 8.280 nan 0.000 0.555 101 F N 2.124 122.124 119.950 0.083 0.000 2.533 101 F HA 0.214 4.742 4.527 0.001 0.000 0.378 101 F C 0.755 176.544 175.800 -0.017 0.000 1.070 101 F CA -0.481 57.529 58.000 0.016 0.000 1.172 101 F CB -0.012 38.994 39.000 0.009 0.000 1.085 101 F HN 0.659 nan 8.300 nan 0.000 0.552 102 C N 4.612 123.597 119.300 -0.525 0.000 4.365 102 C HA -0.197 4.263 4.460 0.001 0.000 0.299 102 C C 2.086 176.882 174.990 -0.323 0.000 1.409 102 C CA 0.650 59.312 59.018 -0.592 0.000 2.007 102 C CB -2.513 24.678 27.740 -0.915 0.000 1.264 102 C HN 1.179 nan 8.230 nan 0.000 0.777 103 G N -0.147 108.558 108.800 -0.159 0.000 2.470 103 G HA2 0.078 4.039 3.960 0.001 0.000 0.220 103 G HA3 0.078 4.039 3.960 0.001 0.000 0.220 103 G C 1.559 176.352 174.900 -0.178 0.000 1.121 103 G CA 1.029 46.065 45.100 -0.107 0.000 0.766 103 G HN 1.081 nan 8.290 nan 0.000 0.553 104 A N 0.268 122.955 122.820 -0.222 0.000 1.902 104 A HA 0.057 4.378 4.320 0.001 0.000 0.217 104 A C 2.590 180.018 177.584 -0.261 0.000 1.181 104 A CA 1.736 53.616 52.037 -0.261 0.000 0.623 104 A CB -0.554 18.271 19.000 -0.292 0.000 0.818 104 A HN 0.249 nan 8.150 nan 0.000 0.443 105 V N 0.844 120.600 119.914 -0.264 0.000 2.287 105 V HA -0.272 3.849 4.120 0.001 0.000 0.248 105 V C 2.178 178.194 176.094 -0.130 0.000 1.053 105 V CA 2.293 64.460 62.300 -0.223 0.000 1.027 105 V CB -0.821 30.859 31.823 -0.237 0.000 0.646 105 V HN 0.539 nan 8.190 nan 0.000 0.447 106 D N 0.521 120.847 120.400 -0.124 0.000 2.097 106 D HA -0.149 4.491 4.640 0.001 0.000 0.195 106 D C 2.247 178.523 176.300 -0.039 0.000 0.989 106 D CA 1.752 55.711 54.000 -0.069 0.000 0.827 106 D CB -0.254 40.503 40.800 -0.072 0.000 0.966 106 D HN 0.466 nan 8.370 nan 0.000 0.456 107 A N 0.958 123.738 122.820 -0.067 0.000 1.902 107 A HA -0.124 4.197 4.320 0.001 0.000 0.217 107 A C 2.399 180.086 177.584 0.172 0.000 1.181 107 A CA 0.901 52.937 52.037 -0.002 0.000 0.623 107 A CB -0.692 18.214 19.000 -0.156 0.000 0.818 107 A HN 0.173 nan 8.150 nan 0.000 0.443 108 I N -0.499 120.143 120.570 0.119 0.000 2.252 108 I HA -0.235 3.936 4.170 0.001 0.000 0.245 108 I C 2.475 178.694 176.117 0.170 0.000 1.102 108 I CA 1.461 62.915 61.300 0.258 0.000 1.385 108 I CB -0.493 37.559 38.000 0.087 0.000 1.064 108 I HN 0.407 nan 8.210 nan 0.000 0.414 109 E N 1.005 121.255 120.200 0.084 0.000 2.051 109 E HA -0.234 4.117 4.350 0.001 0.000 0.192 109 E C 2.074 178.721 176.600 0.079 0.000 0.991 109 E CA 1.443 57.887 56.400 0.074 0.000 0.799 109 E CB -0.122 29.606 29.700 0.047 0.000 0.748 109 E HN 0.585 nan 8.360 nan 0.000 0.449 110 E N 1.110 121.356 120.200 0.077 0.000 2.077 110 E HA -0.214 4.137 4.350 0.001 0.000 0.193 110 E C 2.050 178.696 176.600 0.076 0.000 0.989 110 E CA 0.877 57.318 56.400 0.068 0.000 0.800 110 E CB -0.163 29.572 29.700 0.058 0.000 0.746 110 E HN 0.095 nan 8.360 nan 0.000 0.452 111 K N 1.305 121.772 120.400 0.111 0.000 2.097 111 K HA -0.114 4.207 4.320 0.001 0.000 0.205 111 K C 2.219 178.834 176.600 0.026 0.000 1.050 111 K CA 0.719 57.027 56.287 0.034 0.000 0.938 111 K CB -0.030 32.414 32.500 -0.094 0.000 0.718 111 K HN 0.061 nan 8.250 nan 0.000 0.442 112 L N 0.714 121.981 121.223 0.074 0.000 2.012 112 L HA -0.223 4.118 4.340 0.001 0.000 0.210 112 L C 2.426 179.336 176.870 0.066 0.000 1.073 112 L CA 1.426 56.320 54.840 0.090 0.000 0.748 112 L CB -0.326 41.804 42.059 0.119 0.000 0.891 112 L HN 0.107 nan 8.230 nan 0.000 0.431 113 K N 0.377 120.812 120.400 0.058 0.000 2.032 113 K HA -0.181 4.140 4.320 0.001 0.000 0.209 113 K C 1.759 178.379 176.600 0.033 0.000 1.048 113 K CA 1.910 58.225 56.287 0.045 0.000 0.927 113 K CB -0.264 32.261 32.500 0.042 0.000 0.712 113 K HN 0.358 nan 8.250 nan 0.000 0.441 114 N N -0.148 118.567 118.700 0.026 0.000 2.289 114 N HA -0.100 4.641 4.740 0.001 0.000 0.184 114 N C 0.992 176.505 175.510 0.005 0.000 1.016 114 N CA 0.610 53.667 53.050 0.012 0.000 0.872 114 N CB 0.023 38.511 38.487 0.003 0.000 0.973 114 N HN 0.080 nan 8.380 nan 0.000 0.433 115 L N -0.275 120.953 121.223 0.009 0.000 2.591 115 L HA 0.186 4.526 4.340 0.001 0.000 0.228 115 L C 1.109 177.994 176.870 0.026 0.000 1.133 115 L CA -0.070 54.774 54.840 0.008 0.000 0.880 115 L CB 0.007 42.070 42.059 0.007 0.000 1.033 115 L HN 0.229 nan 8.230 nan 0.000 0.450 116 G N 0.265 109.084 108.800 0.031 0.000 2.136 116 G HA2 -0.269 3.692 3.960 0.001 0.000 0.242 116 G HA3 -0.269 3.692 3.960 0.001 0.000 0.242 116 G C 0.428 175.358 174.900 0.050 0.000 0.989 116 G CA 0.083 45.204 45.100 0.035 0.000 0.682 116 G HN 0.491 nan 8.290 nan 0.000 0.522 117 A N -0.319 122.540 122.820 0.066 0.000 2.406 117 A HA 0.600 4.921 4.320 0.001 0.000 0.243 117 A C 0.584 178.204 177.584 0.061 0.000 1.082 117 A CA 0.597 52.683 52.037 0.082 0.000 0.786 117 A CB 0.414 19.479 19.000 0.108 0.000 1.029 117 A HN 0.670 nan 8.150 nan 0.000 0.495 118 E N 1.667 121.900 120.200 0.055 0.000 2.063 118 E HA 0.306 4.657 4.350 0.001 0.000 0.265 118 E C -0.889 175.734 176.600 0.038 0.000 0.919 118 E CA -0.601 55.823 56.400 0.040 0.000 0.756 118 E CB 0.293 30.012 29.700 0.032 0.000 1.120 118 E HN 0.487 nan 8.360 nan 0.000 0.414 119 I N 6.674 127.270 120.570 0.043 0.000 2.406 119 I HA -0.060 4.111 4.170 0.001 0.000 0.293 119 I C 1.614 177.750 176.117 0.031 0.000 1.101 119 I CA 0.237 61.566 61.300 0.050 0.000 1.334 119 I CB 0.385 38.423 38.000 0.063 0.000 1.421 119 I HN 0.489 nan 8.210 nan 0.000 0.513 120 V N 3.423 123.344 119.914 0.011 0.000 2.871 120 V HA -0.000 4.120 4.120 0.001 0.000 0.256 120 V C 0.679 176.748 176.094 -0.041 0.000 1.082 120 V CA 0.974 63.259 62.300 -0.024 0.000 1.105 120 V CB -0.355 31.435 31.823 -0.055 0.000 0.713 120 V HN 0.747 nan 8.190 nan 0.000 0.473 121 Q N -0.271 119.520 119.800 -0.015 0.000 2.482 121 Q HA 0.388 4.729 4.340 0.001 0.000 0.286 121 Q C -1.582 174.502 176.000 0.140 0.000 1.007 121 Q CA -0.599 55.204 55.803 -0.001 0.000 0.801 121 Q CB 1.949 30.577 28.738 -0.183 0.000 1.455 121 Q HN 0.371 nan 8.270 nan 0.000 0.398 122 D N 0.602 121.104 120.400 0.170 0.000 2.382 122 D HA 0.337 4.978 4.640 0.001 0.000 0.240 122 D C 0.117 176.634 176.300 0.360 0.000 1.146 122 D CA 0.618 54.739 54.000 0.200 0.000 0.897 122 D CB 0.615 41.512 40.800 0.162 0.000 1.197 122 D HN 0.652 nan 8.370 nan 0.000 0.432 123 G N 0.516 109.447 108.800 0.218 0.000 2.491 123 G HA2 0.257 4.217 3.960 0.001 0.000 0.238 123 G HA3 0.257 4.217 3.960 0.001 0.000 0.238 123 G C -0.348 174.529 174.900 -0.038 0.000 1.277 123 G CA -0.374 44.807 45.100 0.136 0.000 0.851 123 G HN 0.354 nan 8.290 nan 0.000 0.573 124 L N 1.688 122.641 121.223 -0.448 0.000 2.260 124 L HA 0.489 4.829 4.340 0.001 0.000 0.289 124 L C 0.415 177.058 176.870 -0.378 0.000 1.057 124 L CA -0.460 53.964 54.840 -0.693 0.000 0.811 124 L CB 0.602 41.727 42.059 -1.555 0.000 1.184 124 L HN 0.493 nan 8.230 nan 0.000 0.429 125 R N 6.551 126.905 120.500 -0.243 0.000 2.275 125 R HA 0.504 4.845 4.340 0.001 0.000 0.326 125 R C -1.015 175.239 176.300 -0.077 0.000 0.973 125 R CA -0.709 55.227 56.100 -0.275 0.000 0.854 125 R CB 0.970 31.044 30.300 -0.377 0.000 1.156 125 R HN 0.486 nan 8.270 nan 0.000 0.487 126 I N 2.376 122.905 120.570 -0.068 0.000 2.315 126 I HA 0.112 4.283 4.170 0.001 0.000 0.291 126 I C 0.110 176.371 176.117 0.239 0.000 1.006 126 I CA -0.842 60.504 61.300 0.077 0.000 1.265 126 I CB 1.084 39.099 38.000 0.026 0.000 1.387 126 I HN 0.469 nan 8.210 nan 0.000 0.475 127 D N 5.375 125.963 120.400 0.313 0.000 2.313 127 D HA 0.521 5.162 4.640 0.001 0.000 0.239 127 D C 0.675 177.019 176.300 0.074 0.000 1.142 127 D CA 0.845 54.976 54.000 0.219 0.000 0.847 127 D CB 1.002 41.756 40.800 -0.077 0.000 1.082 127 D HN 0.871 nan 8.370 nan 0.000 0.480 128 G N 4.033 112.867 108.800 0.057 0.000 2.593 128 G HA2 -0.231 3.730 3.960 0.001 0.000 0.237 128 G HA3 -0.231 3.730 3.960 0.001 0.000 0.237 128 G C -0.298 174.604 174.900 0.004 0.000 1.312 128 G CA -0.282 44.826 45.100 0.012 0.000 0.896 128 G HN 0.654 nan 8.290 nan 0.000 0.574 129 D N 2.074 122.463 120.400 -0.019 0.000 2.412 129 D HA 0.251 4.892 4.640 0.001 0.000 0.257 129 D C 0.062 176.336 176.300 -0.042 0.000 1.217 129 D CA -0.816 53.156 54.000 -0.047 0.000 0.897 129 D CB 1.196 41.956 40.800 -0.066 0.000 1.132 129 D HN 0.143 nan 8.370 nan 0.000 0.493 130 P HA -0.096 nan 4.420 nan 0.000 0.223 130 P C 1.013 178.315 177.300 0.003 0.000 1.151 130 P CA 0.624 63.758 63.100 0.057 0.000 0.787 130 P CB 0.386 32.214 31.700 0.213 0.000 0.788 131 R N 0.188 120.503 120.500 -0.309 0.000 2.193 131 R HA 0.038 4.379 4.340 0.001 0.000 0.229 131 R C 2.225 178.471 176.300 -0.090 0.000 1.110 131 R CA 1.185 57.079 56.100 -0.344 0.000 0.988 131 R CB -0.657 29.343 30.300 -0.499 0.000 0.871 131 R HN 0.159 nan 8.270 nan 0.000 0.458 132 A N 0.183 122.968 122.820 -0.059 0.000 2.251 132 A HA 0.269 4.590 4.320 0.001 0.000 0.209 132 A C 1.444 179.033 177.584 0.008 0.000 1.187 132 A CA 0.762 52.785 52.037 -0.024 0.000 0.823 132 A CB 0.266 19.249 19.000 -0.029 0.000 0.846 132 A HN 0.267 nan 8.150 nan 0.000 0.486 133 A N -0.814 122.027 122.820 0.034 0.000 2.631 133 A HA 0.365 4.686 4.320 0.001 0.000 0.294 133 A C 1.452 179.080 177.584 0.072 0.000 1.156 133 A CA 0.079 52.145 52.037 0.048 0.000 0.963 133 A CB -0.367 18.660 19.000 0.046 0.000 1.202 133 A HN 0.393 nan 8.150 nan 0.000 0.523 134 R N 0.283 120.840 120.500 0.095 0.000 2.117 134 R HA -0.198 4.143 4.340 0.001 0.000 0.243 134 R C 0.922 177.256 176.300 0.055 0.000 1.143 134 R CA 2.131 58.297 56.100 0.110 0.000 0.968 134 R CB -0.073 30.302 30.300 0.125 0.000 0.863 134 R HN 0.436 nan 8.270 nan 0.000 0.444 135 D N 0.348 120.774 120.400 0.043 0.000 2.117 135 D HA -0.136 4.505 4.640 0.001 0.000 0.197 135 D C 1.390 177.716 176.300 0.043 0.000 0.987 135 D CA 1.263 55.282 54.000 0.030 0.000 0.829 135 D CB -0.253 40.560 40.800 0.022 0.000 0.961 135 D HN 0.234 nan 8.370 nan 0.000 0.460 136 D N -0.139 120.291 120.400 0.051 0.000 2.144 136 D HA -0.063 4.578 4.640 0.001 0.000 0.200 136 D C 2.278 178.632 176.300 0.089 0.000 0.978 136 D CA 0.383 54.424 54.000 0.069 0.000 0.833 136 D CB -0.125 40.706 40.800 0.052 0.000 0.961 136 D HN 0.288 nan 8.370 nan 0.000 0.470 137 I N 0.384 120.984 120.570 0.049 0.000 2.142 137 I HA -0.224 3.947 4.170 0.001 0.000 0.240 137 I C 2.497 178.664 176.117 0.083 0.000 1.078 137 I CA 0.639 61.954 61.300 0.024 0.000 1.343 137 I CB -0.296 37.674 38.000 -0.049 0.000 1.046 137 I HN -0.128 nan 8.210 nan 0.000 0.405 138 V N 1.194 121.133 119.914 0.041 0.000 2.332 138 V HA -0.245 3.876 4.120 0.001 0.000 0.248 138 V C 2.566 178.704 176.094 0.073 0.000 1.055 138 V CA 2.310 64.627 62.300 0.028 0.000 1.038 138 V CB -1.334 30.489 31.823 0.001 0.000 0.651 138 V HN 0.602 nan 8.190 nan 0.000 0.450 139 G N -1.783 107.072 108.800 0.093 0.000 2.418 139 G HA2 -0.323 3.638 3.960 0.001 0.000 0.217 139 G HA3 -0.323 3.638 3.960 0.001 0.000 0.217 139 G C 1.387 176.394 174.900 0.177 0.000 1.158 139 G CA 0.757 45.928 45.100 0.118 0.000 0.771 139 G HN 0.645 nan 8.290 nan 0.000 0.545 140 W N 1.684 122.983 121.300 -0.002 0.000 2.418 140 W HA 0.193 4.853 4.660 0.001 0.000 0.292 140 W C 2.668 179.157 176.519 -0.050 0.000 1.213 140 W CA 1.778 59.111 57.345 -0.019 0.000 1.283 140 W CB -0.019 29.418 29.460 -0.037 0.000 1.119 140 W HN 0.234 nan 8.180 nan 0.000 0.542 141 A N -0.527 122.350 122.820 0.095 0.000 1.930 141 A HA -0.277 4.044 4.320 0.001 0.000 0.217 141 A C 2.113 179.579 177.584 -0.196 0.000 1.175 141 A CA 1.858 53.819 52.037 -0.127 0.000 0.627 141 A CB -1.535 17.432 19.000 -0.055 0.000 0.815 141 A HN 0.622 nan 8.150 nan 0.000 0.443 142 H N 0.125 119.104 119.070 -0.152 0.000 2.290 142 H HA -0.156 4.401 4.556 0.002 0.000 0.298 142 H C 1.288 176.523 175.328 -0.156 0.000 1.087 142 H CA 1.998 57.970 56.048 -0.127 0.000 1.291 142 H CB -0.128 29.593 29.762 -0.069 0.000 1.369 142 H HN 0.385 nan 8.280 nan 0.000 0.492 143 D N 0.326 120.589 120.400 -0.229 0.000 2.144 143 D HA -0.113 4.528 4.640 0.001 0.000 0.199 143 D C 2.541 178.616 176.300 -0.374 0.000 0.984 143 D CA 0.846 54.671 54.000 -0.291 0.000 0.834 143 D CB -0.322 40.367 40.800 -0.185 0.000 0.955 143 D HN 0.226 nan 8.370 nan 0.000 0.465 144 V N 1.077 120.679 119.914 -0.519 0.000 2.343 144 V HA -0.236 3.885 4.120 0.001 0.000 0.247 144 V C 2.487 178.398 176.094 -0.304 0.000 1.051 144 V CA 1.541 63.538 62.300 -0.505 0.000 1.036 144 V CB -0.328 31.051 31.823 -0.740 0.000 0.654 144 V HN 0.156 nan 8.190 nan 0.000 0.451 145 R N 0.013 120.340 120.500 -0.288 0.000 2.091 145 R HA -0.127 4.213 4.340 0.001 0.000 0.238 145 R C 2.434 178.666 176.300 -0.113 0.000 1.136 145 R CA 1.527 57.545 56.100 -0.137 0.000 0.959 145 R CB -0.829 29.373 30.300 -0.164 0.000 0.856 145 R HN 0.596 nan 8.270 nan 0.000 0.437 146 G N 0.257 108.920 108.800 -0.228 0.000 2.443 146 G HA2 -0.188 3.773 3.960 0.001 0.000 0.219 146 G HA3 -0.188 3.773 3.960 0.001 0.000 0.219 146 G C 1.359 176.182 174.900 -0.128 0.000 1.131 146 G CA 0.692 45.675 45.100 -0.196 0.000 0.775 146 G HN 0.408 nan 8.290 nan 0.000 0.547 147 A N 0.100 122.837 122.820 -0.139 0.000 2.132 147 A HA 0.483 4.804 4.320 0.001 0.000 0.213 147 A C 1.394 178.936 177.584 -0.070 0.000 1.154 147 A CA 0.321 52.295 52.037 -0.106 0.000 0.753 147 A CB -0.250 18.664 19.000 -0.142 0.000 0.826 147 A HN 0.589 nan 8.150 nan 0.000 0.469 148 I N 0.000 120.539 120.570 -0.051 0.000 2.984 148 I HA 0.000 4.171 4.170 0.001 0.000 0.288 148 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 148 I CB 0.000 38.008 38.000 0.013 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494