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 3hjp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVEIGEKAPE IELVDTDLKK VKIPSDFKGK VVVLAFYPAA FTSVSTKEMS DATA SEQUENCE TFRDSMAKFN EVNAVVIGIS VDPPFSNKAF KEQNKINFTI VSDFNREAVK DATA SEQUENCE AYGVAGELPI LKGYVLAKRS VFVIDKNGIV RYKWVSEDPT KEPNYDEIKD DATA SEQUENCE VVTKLSLE 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 0.000 176.182 176.300 -0.197 0.000 1.140 1 M CA 0.000 55.213 55.300 -0.145 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.089 0.000 1.302 2 V N 1.765 121.548 119.914 -0.219 0.000 2.459 2 V HA 0.557 4.677 4.120 0.000 0.000 0.295 2 V C -0.624 175.432 176.094 -0.064 0.000 1.029 2 V CA -0.510 61.644 62.300 -0.245 0.000 0.874 2 V CB 1.867 33.390 31.823 -0.501 0.000 0.985 2 V HN 0.611 nan 8.190 nan 0.000 0.438 3 E N 3.078 123.253 120.200 -0.041 0.000 2.336 3 E HA 0.432 4.782 4.350 0.000 0.000 0.267 3 E C 0.082 176.700 176.600 0.030 0.000 0.906 3 E CA -0.892 55.513 56.400 0.007 0.000 0.781 3 E CB 2.284 31.976 29.700 -0.014 0.000 1.261 3 E HN 0.355 nan 8.360 nan 0.000 0.436 4 I N 1.518 122.116 120.570 0.047 0.000 3.398 4 I HA -0.089 4.081 4.170 0.000 0.000 0.321 4 I C 1.219 177.365 176.117 0.048 0.000 1.220 4 I CA 1.195 62.532 61.300 0.062 0.000 1.242 4 I CB -1.679 36.355 38.000 0.057 0.000 0.997 4 I HN 0.591 nan 8.210 nan 0.000 0.582 5 G N -0.105 108.711 108.800 0.027 0.000 2.801 5 G HA2 0.090 4.050 3.960 0.000 0.000 0.191 5 G HA3 0.090 4.050 3.960 0.000 0.000 0.191 5 G C 0.383 175.286 174.900 0.005 0.000 1.223 5 G CA -0.283 44.829 45.100 0.019 0.000 0.904 5 G HN 0.346 nan 8.290 nan 0.000 0.789 6 E N 1.540 121.733 120.200 -0.012 0.000 2.373 6 E HA 0.304 4.654 4.350 0.000 0.000 0.263 6 E C -0.087 176.491 176.600 -0.036 0.000 1.073 6 E CA -0.235 56.143 56.400 -0.036 0.000 0.894 6 E CB 1.003 30.660 29.700 -0.071 0.000 1.008 6 E HN 0.058 nan 8.360 nan 0.000 0.420 7 K N 0.838 121.214 120.400 -0.040 0.000 2.319 7 K HA 0.194 4.514 4.320 0.000 0.000 0.265 7 K C -0.232 176.326 176.600 -0.071 0.000 1.000 7 K CA -0.253 56.015 56.287 -0.031 0.000 0.943 7 K CB 0.623 33.108 32.500 -0.025 0.000 0.950 7 K HN 0.502 nan 8.250 nan 0.000 0.485 8 A N 3.816 126.611 122.820 -0.043 0.000 2.409 8 A HA 0.263 4.583 4.320 0.000 0.000 0.262 8 A C -2.157 175.368 177.584 -0.100 0.000 1.113 8 A CA -1.378 50.610 52.037 -0.083 0.000 0.790 8 A CB -0.314 18.726 19.000 0.066 0.000 1.046 8 A HN 0.355 nan 8.150 nan 0.000 0.496 9 P HA 0.083 nan 4.420 nan 0.000 0.261 9 P C -0.280 177.025 177.300 0.008 0.000 1.183 9 P CA 0.328 63.327 63.100 -0.168 0.000 0.761 9 P CB 0.423 31.922 31.700 -0.335 0.000 0.785 10 E N 4.450 124.655 120.200 0.009 0.000 2.265 10 E HA 0.218 4.568 4.350 0.000 0.000 0.272 10 E C -0.777 175.852 176.600 0.048 0.000 1.067 10 E CA 0.394 56.819 56.400 0.041 0.000 0.900 10 E CB -0.418 29.295 29.700 0.022 0.000 1.017 10 E HN 0.283 nan 8.360 nan 0.000 0.431 11 I N 3.245 123.857 120.570 0.070 0.000 2.730 11 I HA 0.350 4.520 4.170 0.000 0.000 0.298 11 I C -0.324 175.810 176.117 0.028 0.000 1.089 11 I CA -0.993 60.335 61.300 0.047 0.000 1.041 11 I CB 2.220 40.263 38.000 0.071 0.000 1.235 11 I HN 0.493 nan 8.210 nan 0.000 0.423 12 E N 6.254 126.454 120.200 -0.000 0.000 2.186 12 E HA 0.610 4.960 4.350 0.000 0.000 0.255 12 E C -1.836 174.743 176.600 -0.035 0.000 0.881 12 E CA -0.428 55.971 56.400 -0.003 0.000 0.752 12 E CB 1.163 30.863 29.700 -0.000 0.000 1.176 12 E HN 0.487 nan 8.360 nan 0.000 0.421 13 L N 3.192 124.398 121.223 -0.029 0.000 2.323 13 L HA 0.569 4.909 4.340 0.000 0.000 0.265 13 L C -0.471 176.398 176.870 -0.001 0.000 1.012 13 L CA -1.406 53.403 54.840 -0.053 0.000 0.820 13 L CB 2.091 44.100 42.059 -0.082 0.000 1.334 13 L HN 0.297 nan 8.230 nan 0.000 0.427 14 V N 0.977 120.907 119.914 0.028 0.000 2.509 14 V HA 0.163 4.283 4.120 0.000 0.000 0.284 14 V C -0.298 175.813 176.094 0.029 0.000 1.047 14 V CA -0.613 61.716 62.300 0.048 0.000 0.952 14 V CB 1.492 33.371 31.823 0.094 0.000 0.988 14 V HN 0.837 nan 8.190 nan 0.000 0.469 15 D N 2.286 122.697 120.400 0.018 0.000 2.451 15 D HA 0.078 4.718 4.640 0.000 0.000 0.259 15 D C 1.365 177.656 176.300 -0.014 0.000 1.201 15 D CA 0.133 54.141 54.000 0.013 0.000 1.028 15 D CB 0.432 41.249 40.800 0.028 0.000 1.095 15 D HN 0.586 nan 8.370 nan 0.000 0.539 16 T N -3.728 110.822 114.554 -0.007 0.000 3.118 16 T HA -0.134 4.216 4.350 0.000 0.000 0.269 16 T C 0.470 175.153 174.700 -0.028 0.000 1.166 16 T CA 0.908 62.995 62.100 -0.022 0.000 1.073 16 T CB -0.280 68.593 68.868 0.007 0.000 0.884 16 T HN 0.375 nan 8.240 nan 0.000 0.550 17 D N -0.033 120.357 120.400 -0.017 0.000 2.433 17 D HA 0.264 4.904 4.640 0.000 0.000 0.211 17 D C 0.520 176.817 176.300 -0.006 0.000 1.114 17 D CA -0.156 53.843 54.000 -0.002 0.000 0.837 17 D CB 0.713 41.519 40.800 0.010 0.000 0.984 17 D HN 0.164 nan 8.370 nan 0.000 0.505 18 L N 0.176 121.380 121.223 -0.031 0.000 4.613 18 L HA -0.218 4.122 4.340 0.000 0.000 0.409 18 L C 0.008 176.884 176.870 0.010 0.000 1.100 18 L CA 0.852 55.680 54.840 -0.021 0.000 1.029 18 L CB -1.682 40.374 42.059 -0.005 0.000 2.137 18 L HN -0.019 nan 8.230 nan 0.000 0.713 19 K N 0.881 121.288 120.400 0.012 0.000 2.201 19 K HA 0.384 4.704 4.320 0.000 0.000 0.278 19 K C 0.437 177.052 176.600 0.024 0.000 1.027 19 K CA -0.734 55.564 56.287 0.018 0.000 0.909 19 K CB 1.082 33.592 32.500 0.016 0.000 1.062 19 K HN 0.050 nan 8.250 nan 0.000 0.465 20 K N 1.720 122.134 120.400 0.024 0.000 2.401 20 K HA 0.158 4.478 4.320 0.000 0.000 0.278 20 K C -0.423 176.195 176.600 0.030 0.000 1.018 20 K CA -0.215 56.088 56.287 0.027 0.000 0.981 20 K CB 0.858 33.370 32.500 0.022 0.000 0.933 20 K HN 0.211 nan 8.250 nan 0.000 0.477 21 V N 4.200 124.142 119.914 0.046 0.000 2.447 21 V HA 0.157 4.277 4.120 0.000 0.000 0.292 21 V C -0.480 175.678 176.094 0.107 0.000 1.021 21 V CA -0.928 61.427 62.300 0.091 0.000 0.850 21 V CB 1.374 33.276 31.823 0.132 0.000 1.005 21 V HN 0.645 nan 8.190 nan 0.000 0.426 22 K N 6.054 126.516 120.400 0.104 0.000 2.267 22 K HA 0.617 4.937 4.320 0.000 0.000 0.282 22 K C -0.833 175.894 176.600 0.213 0.000 1.078 22 K CA -0.161 56.188 56.287 0.105 0.000 0.903 22 K CB 1.280 33.807 32.500 0.046 0.000 1.111 22 K HN 0.547 nan 8.250 nan 0.000 0.475 23 I N 5.429 126.100 120.570 0.168 0.000 2.404 23 I HA 0.210 4.380 4.170 0.000 0.000 0.293 23 I C -1.487 174.708 176.117 0.130 0.000 0.992 23 I CA -2.261 59.142 61.300 0.171 0.000 1.149 23 I CB 1.992 40.010 38.000 0.029 0.000 1.315 23 I HN 0.431 nan 8.210 nan 0.000 0.446 24 P HA -0.020 nan 4.420 nan 0.000 0.245 24 P C 1.273 178.715 177.300 0.236 0.000 1.203 24 P CA 0.420 63.631 63.100 0.186 0.000 0.792 24 P CB 0.393 32.167 31.700 0.122 0.000 0.997 25 S N 1.971 117.756 115.700 0.142 0.000 2.422 25 S HA -0.265 4.205 4.470 0.000 0.000 0.248 25 S C 1.471 176.093 174.600 0.036 0.000 1.069 25 S CA 2.120 60.368 58.200 0.079 0.000 1.214 25 S CB -2.081 61.143 63.200 0.040 0.000 1.122 25 S HN 0.063 nan 8.310 nan 0.000 0.432 26 D N 1.202 121.583 120.400 -0.032 0.000 2.417 26 D HA -0.001 4.639 4.640 0.000 0.000 0.225 26 D C 0.079 175.967 176.300 -0.686 0.000 0.983 26 D CA 0.739 54.524 54.000 -0.358 0.000 0.949 26 D CB -0.467 40.014 40.800 -0.531 0.000 0.879 26 D HN 0.609 nan 8.370 nan 0.000 0.520 27 F N -0.159 119.790 119.950 -0.001 0.000 2.810 27 F HA 0.242 4.769 4.527 -0.000 0.000 0.353 27 F C 0.799 176.602 175.800 0.005 0.000 1.227 27 F CA -0.904 57.095 58.000 -0.001 0.000 1.210 27 F CB 0.170 39.165 39.000 -0.008 0.000 1.039 27 F HN -0.401 nan 8.300 nan 0.000 0.509 28 K N 0.213 120.670 120.400 0.096 0.000 2.436 28 K HA 0.400 4.720 4.320 0.000 0.000 0.275 28 K C 1.388 178.026 176.600 0.064 0.000 0.999 28 K CA 1.363 57.693 56.287 0.072 0.000 0.980 28 K CB 0.448 32.968 32.500 0.034 0.000 0.919 28 K HN 0.466 nan 8.250 nan 0.000 0.484 29 G N 2.555 111.392 108.800 0.061 0.000 2.320 29 G HA2 -0.295 3.665 3.960 0.000 0.000 0.242 29 G HA3 -0.295 3.665 3.960 0.000 0.000 0.242 29 G C -0.483 174.455 174.900 0.064 0.000 1.033 29 G CA 0.761 45.892 45.100 0.052 0.000 0.620 29 G HN 0.613 nan 8.290 nan 0.000 0.517 30 K N 0.411 120.866 120.400 0.090 0.000 2.267 30 K HA 0.776 5.096 4.320 0.000 0.000 0.246 30 K C -0.286 176.366 176.600 0.087 0.000 0.954 30 K CA -0.979 55.364 56.287 0.093 0.000 0.824 30 K CB 2.991 35.560 32.500 0.114 0.000 1.167 30 K HN 0.134 nan 8.250 nan 0.000 0.431 31 V N 1.864 121.816 119.914 0.064 0.000 2.555 31 V HA 0.105 4.225 4.120 0.000 0.000 0.286 31 V C -0.060 176.029 176.094 -0.009 0.000 1.044 31 V CA -0.579 61.745 62.300 0.040 0.000 1.026 31 V CB 1.104 32.955 31.823 0.048 0.000 0.981 31 V HN 0.581 nan 8.190 nan 0.000 0.480 32 V N 6.402 126.285 119.914 -0.052 0.000 2.680 32 V HA 0.651 4.771 4.120 0.000 0.000 0.309 32 V C -0.570 175.417 176.094 -0.177 0.000 1.052 32 V CA -0.333 61.859 62.300 -0.180 0.000 0.908 32 V CB 2.323 33.970 31.823 -0.294 0.000 1.001 32 V HN 0.601 nan 8.190 nan 0.000 0.431 33 V N 7.833 127.564 119.914 -0.304 0.000 2.350 33 V HA 0.455 4.575 4.120 0.000 0.000 0.285 33 V C -0.199 175.677 176.094 -0.363 0.000 1.014 33 V CA -0.453 61.667 62.300 -0.299 0.000 0.831 33 V CB 1.384 32.922 31.823 -0.475 0.000 1.000 33 V HN 0.735 nan 8.190 nan 0.000 0.433 34 L N 4.726 125.834 121.223 -0.191 0.000 2.260 34 L HA 0.691 5.031 4.340 0.000 0.000 0.289 34 L C 0.557 177.343 176.870 -0.140 0.000 1.057 34 L CA -0.140 54.550 54.840 -0.249 0.000 0.811 34 L CB 1.289 43.221 42.059 -0.210 0.000 1.184 34 L HN 0.717 nan 8.230 nan 0.000 0.429 35 A N 4.848 127.514 122.820 -0.256 0.000 2.316 35 A HA 0.595 4.915 4.320 0.000 0.000 0.324 35 A C -0.731 176.905 177.584 0.087 0.000 1.375 35 A CA -0.391 51.621 52.037 -0.041 0.000 0.882 35 A CB -0.097 18.786 19.000 -0.195 0.000 1.152 35 A HN 0.485 nan 8.150 nan 0.000 0.512 36 F N 2.327 122.368 119.950 0.151 0.000 2.427 36 F HA 0.473 5.000 4.527 -0.000 0.000 0.352 36 F C 0.341 176.279 175.800 0.230 0.000 1.100 36 F CA 0.471 58.540 58.000 0.115 0.000 1.191 36 F CB 0.755 39.803 39.000 0.079 0.000 1.128 36 F HN 0.625 nan 8.300 nan 0.000 0.533 37 Y N 2.403 122.861 120.300 0.264 0.000 2.524 37 Y HA 0.561 5.111 4.550 -0.000 0.000 0.347 37 Y C -2.702 173.297 175.900 0.165 0.000 1.005 37 Y CA -3.039 55.190 58.100 0.215 0.000 1.025 37 Y CB 0.934 39.519 38.460 0.209 0.000 1.275 37 Y HN 0.243 nan 8.280 nan 0.000 0.460 38 P HA -0.045 nan 4.420 nan 0.000 0.210 38 P C -0.455 176.917 177.300 0.119 0.000 1.185 38 P CA 2.646 65.829 63.100 0.139 0.000 0.924 38 P CB 0.123 31.926 31.700 0.171 0.000 0.786 39 A N -1.973 120.972 122.820 0.208 0.000 2.455 39 A HA 0.698 5.018 4.320 0.000 0.000 0.300 39 A C -0.733 176.911 177.584 0.100 0.000 1.040 39 A CA -0.498 51.629 52.037 0.150 0.000 0.697 39 A CB 1.183 20.265 19.000 0.136 0.000 1.265 39 A HN 0.192 nan 8.150 nan 0.000 0.407 40 A N 0.681 123.450 122.820 -0.085 0.000 2.386 40 A HA 0.641 4.961 4.320 0.000 0.000 0.248 40 A C 0.067 177.309 177.584 -0.570 0.000 1.082 40 A CA 0.298 51.768 52.037 -0.946 0.000 0.789 40 A CB -0.768 17.563 19.000 -1.115 0.000 1.025 40 A HN 1.786 nan 8.150 nan 0.000 0.490 41 F N -0.857 118.717 119.950 -0.625 0.000 3.006 41 F HA -0.192 4.335 4.527 -0.000 0.000 0.318 41 F C 0.792 176.601 175.800 0.015 0.000 0.936 41 F CA 1.035 59.010 58.000 -0.043 0.000 1.151 41 F CB -2.084 36.913 39.000 -0.006 0.000 1.212 41 F HN 0.941 nan 8.300 nan 0.000 0.687 42 T N -4.155 110.486 114.554 0.145 0.000 2.916 42 T HA 0.589 4.939 4.350 0.000 0.000 0.305 42 T C 0.799 175.586 174.700 0.146 0.000 1.119 42 T CA -0.220 61.963 62.100 0.140 0.000 1.008 42 T CB 1.904 70.841 68.868 0.115 0.000 1.129 42 T HN -0.038 nan 8.240 nan 0.000 0.480 43 S N 1.415 117.191 115.700 0.126 0.000 2.434 43 S HA -0.207 4.263 4.470 0.000 0.000 0.240 43 S C 2.191 176.859 174.600 0.114 0.000 1.052 43 S CA 1.880 60.147 58.200 0.111 0.000 1.198 43 S CB -0.967 62.287 63.200 0.089 0.000 1.124 43 S HN 0.686 nan 8.310 nan 0.000 0.426 44 V N 1.738 121.722 119.914 0.116 0.000 2.282 44 V HA -0.211 3.909 4.120 0.000 0.000 0.249 44 V C 2.541 178.724 176.094 0.148 0.000 1.057 44 V CA 2.233 64.610 62.300 0.128 0.000 1.032 44 V CB -1.159 30.747 31.823 0.138 0.000 0.645 44 V HN 0.454 nan 8.190 nan 0.000 0.447 45 S N -0.455 115.341 115.700 0.160 0.000 2.382 45 S HA -0.191 4.279 4.470 0.000 0.000 0.228 45 S C 2.083 176.776 174.600 0.154 0.000 1.027 45 S CA 1.865 60.153 58.200 0.147 0.000 0.991 45 S CB -0.410 62.870 63.200 0.134 0.000 0.823 45 S HN 0.718 nan 8.310 nan 0.000 0.469 46 T N 1.749 116.423 114.554 0.199 0.000 2.708 46 T HA -0.094 4.256 4.350 0.000 0.000 0.266 46 T C 1.829 176.569 174.700 0.066 0.000 1.037 46 T CA 1.321 63.526 62.100 0.175 0.000 1.146 46 T CB -0.169 68.800 68.868 0.168 0.000 0.865 46 T HN 0.365 nan 8.240 nan 0.000 0.435 47 K N 0.935 121.378 120.400 0.071 0.000 1.991 47 K HA -0.173 4.147 4.320 0.000 0.000 0.212 47 K C 2.422 179.032 176.600 0.016 0.000 1.049 47 K CA 1.770 58.074 56.287 0.029 0.000 0.932 47 K CB -0.150 32.377 32.500 0.045 0.000 0.717 47 K HN 0.408 nan 8.250 nan 0.000 0.441 48 E N -0.141 120.117 120.200 0.097 0.000 2.070 48 E HA -0.255 4.095 4.350 0.000 0.000 0.197 48 E C 1.967 178.651 176.600 0.140 0.000 1.004 48 E CA 1.707 58.198 56.400 0.152 0.000 0.805 48 E CB 0.015 29.866 29.700 0.251 0.000 0.744 48 E HN 0.252 nan 8.360 nan 0.000 0.451 49 M N 0.416 120.134 119.600 0.198 0.000 2.132 49 M HA -0.086 4.394 4.480 0.000 0.000 0.263 49 M C 2.470 178.921 176.300 0.251 0.000 1.065 49 M CA 1.118 56.620 55.300 0.338 0.000 1.122 49 M CB -0.906 31.764 32.600 0.116 0.000 1.365 49 M HN 0.048 nan 8.290 nan 0.000 0.411 50 S N 0.401 116.128 115.700 0.045 0.000 2.382 50 S HA -0.115 4.355 4.470 0.000 0.000 0.228 50 S C 1.982 176.570 174.600 -0.020 0.000 1.027 50 S CA 1.771 59.965 58.200 -0.009 0.000 0.991 50 S CB -0.364 62.801 63.200 -0.059 0.000 0.823 50 S HN 0.514 nan 8.310 nan 0.000 0.469 51 T N 1.596 116.062 114.554 -0.147 0.000 2.746 51 T HA -0.033 4.317 4.350 0.000 0.000 0.267 51 T C 1.337 175.903 174.700 -0.224 0.000 1.039 51 T CA 1.142 63.023 62.100 -0.365 0.000 1.142 51 T CB -0.384 67.947 68.868 -0.895 0.000 0.866 51 T HN 0.316 nan 8.240 nan 0.000 0.444 52 F N 1.325 121.309 119.950 0.056 0.000 2.206 52 F HA 0.126 4.653 4.527 0.000 0.000 0.298 52 F C 2.486 178.416 175.800 0.217 0.000 1.090 52 F CA 0.365 58.410 58.000 0.076 0.000 1.323 52 F CB -0.483 38.361 39.000 -0.259 0.000 1.028 52 F HN 0.003 nan 8.300 nan 0.000 0.492 53 R N 0.768 121.597 120.500 0.550 0.000 2.080 53 R HA -0.180 4.160 4.340 0.000 0.000 0.236 53 R C 1.757 178.190 176.300 0.221 0.000 1.137 53 R CA 2.225 58.577 56.100 0.420 0.000 0.943 53 R CB -0.593 29.816 30.300 0.182 0.000 0.846 53 R HN 0.144 nan 8.270 nan 0.000 0.431 54 D N 0.480 120.949 120.400 0.116 0.000 2.123 54 D HA -0.125 4.515 4.640 0.000 0.000 0.196 54 D C 1.672 178.008 176.300 0.060 0.000 0.992 54 D CA 1.920 55.947 54.000 0.045 0.000 0.833 54 D CB -0.211 40.571 40.800 -0.030 0.000 0.954 54 D HN 0.397 nan 8.370 nan 0.000 0.455 55 S N -0.206 115.553 115.700 0.099 0.000 2.701 55 S HA 0.027 4.497 4.470 0.000 0.000 0.220 55 S C 1.674 176.396 174.600 0.203 0.000 0.954 55 S CA -0.111 58.133 58.200 0.074 0.000 0.936 55 S CB -0.132 63.078 63.200 0.016 0.000 0.777 55 S HN 0.119 nan 8.310 nan 0.000 0.518 56 M N 2.352 122.114 119.600 0.269 0.000 2.108 56 M HA -0.145 4.335 4.480 0.000 0.000 0.257 56 M C 2.137 178.566 176.300 0.214 0.000 1.071 56 M CA 2.020 57.505 55.300 0.309 0.000 1.093 56 M CB -0.677 32.066 32.600 0.238 0.000 1.345 56 M HN 0.477 nan 8.290 nan 0.000 0.403 57 A N 0.027 122.910 122.820 0.106 0.000 1.858 57 A HA -0.215 4.105 4.320 0.000 0.000 0.216 57 A C 2.089 179.683 177.584 0.016 0.000 1.190 57 A CA 2.193 54.264 52.037 0.055 0.000 0.617 57 A CB -0.852 18.161 19.000 0.020 0.000 0.827 57 A HN 0.545 nan 8.150 nan 0.000 0.443 58 K N -0.726 119.633 120.400 -0.068 0.000 2.089 58 K HA -0.173 4.147 4.320 0.000 0.000 0.210 58 K C 1.409 177.895 176.600 -0.189 0.000 1.048 58 K CA 1.943 58.118 56.287 -0.186 0.000 0.926 58 K CB -0.654 31.637 32.500 -0.349 0.000 0.714 58 K HN 0.391 nan 8.250 nan 0.000 0.448 59 F N 1.048 121.006 119.950 0.014 0.000 2.146 59 F HA -0.076 4.451 4.527 0.000 0.000 0.298 59 F C 2.032 177.838 175.800 0.010 0.000 1.096 59 F CA 1.106 59.109 58.000 0.006 0.000 1.275 59 F CB -0.590 38.409 39.000 -0.002 0.000 1.008 59 F HN 0.132 nan 8.300 nan 0.000 0.480 60 N N 0.522 119.335 118.700 0.189 0.000 2.104 60 N HA -0.177 4.563 4.740 0.000 0.000 0.190 60 N C 1.769 177.326 175.510 0.078 0.000 1.024 60 N CA 1.349 54.471 53.050 0.120 0.000 0.853 60 N CB -0.533 38.010 38.487 0.093 0.000 1.008 60 N HN 0.422 nan 8.380 nan 0.000 0.424 61 E N 0.358 120.587 120.200 0.049 0.000 2.065 61 E HA -0.165 4.185 4.350 0.000 0.000 0.201 61 E C 1.481 178.099 176.600 0.030 0.000 1.016 61 E CA 1.684 58.097 56.400 0.022 0.000 0.818 61 E CB -0.081 29.614 29.700 -0.009 0.000 0.749 61 E HN 0.322 nan 8.360 nan 0.000 0.453 62 V N -0.308 119.629 119.914 0.039 0.000 3.490 62 V HA 0.108 4.228 4.120 0.000 0.000 0.315 62 V C 0.160 176.296 176.094 0.070 0.000 1.284 62 V CA 0.292 62.620 62.300 0.046 0.000 1.233 62 V CB -1.159 30.688 31.823 0.041 0.000 1.101 62 V HN 0.311 nan 8.190 nan 0.000 0.425 63 N N 0.831 119.575 118.700 0.074 0.000 2.667 63 N HA -0.180 4.560 4.740 0.000 0.000 0.263 63 N C -0.369 175.194 175.510 0.090 0.000 1.038 63 N CA 0.980 54.076 53.050 0.077 0.000 0.749 63 N CB -1.145 37.377 38.487 0.059 0.000 0.892 63 N HN 1.204 nan 8.380 nan 0.000 0.546 64 A N 0.471 123.360 122.820 0.115 0.000 2.374 64 A HA 0.711 5.031 4.320 0.000 0.000 0.305 64 A C -0.686 176.911 177.584 0.022 0.000 1.053 64 A CA -0.348 51.744 52.037 0.091 0.000 0.726 64 A CB 2.097 21.206 19.000 0.181 0.000 1.229 64 A HN 0.649 nan 8.150 nan 0.000 0.431 65 V N 3.845 123.719 119.914 -0.067 0.000 2.417 65 V HA 0.612 4.732 4.120 0.000 0.000 0.291 65 V C -0.730 175.148 176.094 -0.360 0.000 1.024 65 V CA -0.398 61.821 62.300 -0.135 0.000 0.861 65 V CB 1.553 33.378 31.823 0.003 0.000 0.985 65 V HN 0.738 nan 8.190 nan 0.000 0.436 66 V N 8.382 127.996 119.914 -0.499 0.000 2.465 66 V HA 0.504 4.624 4.120 0.000 0.000 0.279 66 V C 0.036 175.803 176.094 -0.544 0.000 1.045 66 V CA -0.239 61.605 62.300 -0.761 0.000 0.938 66 V CB 1.462 32.530 31.823 -1.259 0.000 0.986 66 V HN 0.735 nan 8.190 nan 0.000 0.467 67 I N 3.967 124.234 120.570 -0.504 0.000 2.447 67 I HA 0.535 4.705 4.170 0.000 0.000 0.287 67 I C 0.667 176.626 176.117 -0.263 0.000 1.023 67 I CA -0.361 60.764 61.300 -0.291 0.000 1.083 67 I CB 1.923 39.712 38.000 -0.352 0.000 1.245 67 I HN 0.697 nan 8.210 nan 0.000 0.434 68 G N 7.040 115.838 108.800 -0.003 0.000 2.377 68 G HA2 0.763 4.723 3.960 0.000 0.000 0.299 68 G HA3 0.763 4.723 3.960 0.000 0.000 0.299 68 G C -0.687 174.233 174.900 0.034 0.000 1.150 68 G CA -0.347 44.830 45.100 0.129 0.000 0.847 68 G HN 0.503 nan 8.290 nan 0.000 0.501 69 I N 1.203 121.703 120.570 -0.117 0.000 2.569 69 I HA 0.500 4.670 4.170 0.000 0.000 0.290 69 I C -0.165 175.679 176.117 -0.456 0.000 1.088 69 I CA -0.719 60.371 61.300 -0.350 0.000 1.047 69 I CB 2.456 39.974 38.000 -0.803 0.000 1.237 69 I HN 0.635 nan 8.210 nan 0.000 0.421 70 S N 3.751 119.181 115.700 -0.451 0.000 2.579 70 S HA 0.388 4.858 4.470 0.000 0.000 0.272 70 S C 0.163 174.643 174.600 -0.200 0.000 1.141 70 S CA -0.597 57.277 58.200 -0.544 0.000 0.843 70 S CB 1.897 64.427 63.200 -1.117 0.000 1.122 70 S HN 0.606 nan 8.310 nan 0.000 0.468 71 V N -1.081 118.765 119.914 -0.113 0.000 3.510 71 V HA 0.229 4.349 4.120 0.000 0.000 0.270 71 V C 0.241 176.378 176.094 0.073 0.000 1.201 71 V CA 0.291 62.580 62.300 -0.018 0.000 1.166 71 V CB -1.351 30.431 31.823 -0.068 0.000 0.825 71 V HN 0.769 nan 8.190 nan 0.000 0.484 72 D N 2.378 122.807 120.400 0.049 0.000 2.368 72 D HA 0.243 4.883 4.640 0.000 0.000 0.240 72 D C -2.471 173.909 176.300 0.134 0.000 1.169 72 D CA -0.779 53.290 54.000 0.115 0.000 0.906 72 D CB 0.948 41.797 40.800 0.083 0.000 1.187 72 D HN 0.295 nan 8.370 nan 0.000 0.435 73 P HA 0.129 nan 4.420 nan 0.000 0.274 73 P C -2.039 175.269 177.300 0.014 0.000 1.231 73 P CA -1.121 62.033 63.100 0.091 0.000 0.790 73 P CB 0.245 32.042 31.700 0.161 0.000 0.951 74 P HA -0.192 nan 4.420 nan 0.000 0.215 74 P C 1.064 178.219 177.300 -0.243 0.000 1.157 74 P CA 1.672 64.591 63.100 -0.302 0.000 0.874 74 P CB -0.469 30.873 31.700 -0.596 0.000 0.790 75 F N -0.382 119.610 119.950 0.070 0.000 2.126 75 F HA -0.160 4.367 4.527 0.001 0.000 0.299 75 F C 2.418 178.298 175.800 0.134 0.000 1.096 75 F CA 1.391 59.438 58.000 0.079 0.000 1.255 75 F CB -1.489 37.539 39.000 0.046 0.000 0.997 75 F HN -0.109 nan 8.300 nan 0.000 0.479 76 S N -0.399 115.492 115.700 0.318 0.000 2.395 76 S HA -0.125 4.345 4.470 0.000 0.000 0.225 76 S C 1.670 176.479 174.600 0.348 0.000 1.027 76 S CA 0.909 59.328 58.200 0.365 0.000 0.965 76 S CB -0.520 62.883 63.200 0.338 0.000 0.812 76 S HN 0.420 nan 8.310 nan 0.000 0.482 77 N N 0.876 119.713 118.700 0.227 0.000 2.244 77 N HA -0.081 4.659 4.740 0.000 0.000 0.183 77 N C 1.826 177.458 175.510 0.203 0.000 1.016 77 N CA 0.754 53.942 53.050 0.231 0.000 0.866 77 N CB 0.009 38.603 38.487 0.180 0.000 0.980 77 N HN 0.331 nan 8.380 nan 0.000 0.430 78 K N 1.117 121.608 120.400 0.153 0.000 2.001 78 K HA -0.068 4.252 4.320 0.000 0.000 0.208 78 K C 2.024 178.709 176.600 0.142 0.000 1.048 78 K CA 1.238 57.591 56.287 0.110 0.000 0.932 78 K CB -0.114 32.447 32.500 0.102 0.000 0.715 78 K HN 0.068 nan 8.250 nan 0.000 0.437 79 A N 0.749 123.713 122.820 0.240 0.000 1.940 79 A HA -0.183 4.137 4.320 0.000 0.000 0.219 79 A C 2.011 179.789 177.584 0.322 0.000 1.176 79 A CA 1.474 53.693 52.037 0.304 0.000 0.631 79 A CB -0.853 18.400 19.000 0.420 0.000 0.814 79 A HN 0.563 nan 8.150 nan 0.000 0.446 80 F N 0.660 120.618 119.950 0.014 0.000 2.146 80 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 80 F C 2.128 177.782 175.800 -0.244 0.000 1.096 80 F CA 2.019 59.750 58.000 -0.448 0.000 1.275 80 F CB -0.253 38.321 39.000 -0.709 0.000 1.008 80 F HN 0.221 nan 8.300 nan 0.000 0.480 81 K N 0.371 120.637 120.400 -0.224 0.000 2.026 81 K HA -0.195 4.125 4.320 0.000 0.000 0.208 81 K C 1.964 178.398 176.600 -0.277 0.000 1.048 81 K CA 1.974 58.057 56.287 -0.339 0.000 0.929 81 K CB -0.218 32.176 32.500 -0.178 0.000 0.713 81 K HN 0.405 nan 8.250 nan 0.000 0.439 82 E N 0.412 120.533 120.200 -0.132 0.000 2.047 82 E HA -0.187 4.163 4.350 0.000 0.000 0.191 82 E C 2.180 178.729 176.600 -0.086 0.000 0.987 82 E CA 0.986 57.334 56.400 -0.087 0.000 0.799 82 E CB -0.036 29.655 29.700 -0.014 0.000 0.752 82 E HN 0.385 nan 8.360 nan 0.000 0.449 83 Q N 0.427 120.197 119.800 -0.049 0.000 2.297 83 Q HA -0.138 4.202 4.340 0.000 0.000 0.208 83 Q C 0.631 176.576 176.000 -0.092 0.000 0.981 83 Q CA 1.078 56.871 55.803 -0.016 0.000 0.876 83 Q CB -0.076 28.727 28.738 0.108 0.000 0.921 83 Q HN 0.191 nan 8.270 nan 0.000 0.446 84 N N -0.318 118.252 118.700 -0.216 0.000 2.234 84 N HA 0.067 4.807 4.740 0.000 0.000 0.227 84 N C -1.029 174.354 175.510 -0.210 0.000 1.151 84 N CA -0.136 52.773 53.050 -0.235 0.000 0.865 84 N CB 0.816 39.072 38.487 -0.386 0.000 1.066 84 N HN -0.136 nan 8.380 nan 0.000 0.515 85 K N 0.418 120.714 120.400 -0.173 0.000 3.156 85 K HA -0.171 4.149 4.320 0.000 0.000 0.266 85 K C -0.862 175.620 176.600 -0.197 0.000 0.966 85 K CA 0.474 56.674 56.287 -0.146 0.000 0.719 85 K CB -1.727 30.718 32.500 -0.093 0.000 1.333 85 K HN 0.425 nan 8.250 nan 0.000 0.468 86 I N 0.162 120.547 120.570 -0.309 0.000 2.428 86 I HA 0.091 4.261 4.170 0.000 0.000 0.289 86 I C 1.312 177.174 176.117 -0.424 0.000 1.019 86 I CA -0.190 60.823 61.300 -0.477 0.000 1.351 86 I CB 1.004 38.558 38.000 -0.744 0.000 1.412 86 I HN 0.198 nan 8.210 nan 0.000 0.513 87 N N 5.121 123.586 118.700 -0.392 0.000 2.170 87 N HA 0.144 4.884 4.740 0.000 0.000 0.222 87 N C -0.617 174.832 175.510 -0.101 0.000 1.218 87 N CA -0.054 52.878 53.050 -0.197 0.000 0.889 87 N CB 0.720 39.170 38.487 -0.061 0.000 1.083 87 N HN 0.407 nan 8.380 nan 0.000 0.520 88 F N 0.177 120.108 119.950 -0.032 0.000 2.450 88 F HA 0.554 5.081 4.527 0.000 0.000 0.328 88 F C 0.829 176.603 175.800 -0.043 0.000 1.068 88 F CA -0.936 57.038 58.000 -0.045 0.000 1.007 88 F CB -0.368 38.578 39.000 -0.090 0.000 1.251 88 F HN -0.350 nan 8.300 nan 0.000 0.492 89 T N 2.424 117.101 114.554 0.205 0.000 2.930 89 T HA 0.394 4.744 4.350 0.000 0.000 0.306 89 T C -0.136 174.651 174.700 0.145 0.000 1.045 89 T CA 0.176 62.345 62.100 0.114 0.000 1.134 89 T CB 0.141 69.073 68.868 0.107 0.000 0.961 89 T HN 0.446 nan 8.240 nan 0.000 0.545 90 I N 3.358 123.975 120.570 0.078 0.000 2.468 90 I HA 0.346 4.516 4.170 0.000 0.000 0.285 90 I C -0.202 175.955 176.117 0.067 0.000 1.039 90 I CA -1.066 60.302 61.300 0.115 0.000 1.074 90 I CB 1.757 39.844 38.000 0.145 0.000 1.228 90 I HN 0.376 nan 8.210 nan 0.000 0.436 91 V N 2.089 122.019 119.914 0.028 0.000 2.630 91 V HA 0.568 4.688 4.120 0.000 0.000 0.305 91 V C 0.160 176.248 176.094 -0.010 0.000 1.046 91 V CA -0.505 61.792 62.300 -0.004 0.000 0.934 91 V CB 1.631 33.425 31.823 -0.047 0.000 1.003 91 V HN 0.662 nan 8.190 nan 0.000 0.451 92 S N 2.117 117.833 115.700 0.027 0.000 2.410 92 S HA 0.274 4.744 4.470 0.000 0.000 0.304 92 S C -0.065 174.556 174.600 0.035 0.000 1.095 92 S CA -0.100 58.149 58.200 0.081 0.000 1.089 92 S CB 0.478 63.794 63.200 0.192 0.000 0.968 92 S HN 0.989 nan 8.310 nan 0.000 0.480 93 D N 2.813 123.191 120.400 -0.035 0.000 3.110 93 D HA 0.160 4.800 4.640 0.000 0.000 0.254 93 D C 0.921 177.161 176.300 -0.101 0.000 1.283 93 D CA -0.840 53.081 54.000 -0.132 0.000 0.944 93 D CB -0.452 40.304 40.800 -0.074 0.000 1.066 93 D HN 0.523 nan 8.370 nan 0.000 0.496 94 F N -0.698 119.242 119.950 -0.017 0.000 2.546 94 F HA 0.129 4.657 4.527 0.001 0.000 0.298 94 F C 0.968 176.768 175.800 -0.001 0.000 1.120 94 F CA 0.223 58.222 58.000 -0.002 0.000 1.456 94 F CB -0.398 38.612 39.000 0.016 0.000 1.088 94 F HN -0.009 nan 8.300 nan 0.000 0.572 95 N N 0.621 119.175 118.700 -0.243 0.000 2.238 95 N HA 0.075 4.815 4.740 0.000 0.000 0.222 95 N C 0.048 175.503 175.510 -0.091 0.000 1.133 95 N CA -0.048 52.938 53.050 -0.107 0.000 0.854 95 N CB 0.146 38.521 38.487 -0.187 0.000 1.041 95 N HN 0.017 nan 8.380 nan 0.000 0.510 96 R N 0.443 120.890 120.500 -0.088 0.000 3.932 96 R HA -0.231 4.109 4.340 0.000 0.000 0.318 96 R C 1.225 177.491 176.300 -0.056 0.000 1.219 96 R CA 1.050 57.110 56.100 -0.066 0.000 0.889 96 R CB -2.271 27.990 30.300 -0.065 0.000 1.309 96 R HN 0.583 nan 8.270 nan 0.000 0.537 97 E N -0.427 119.724 120.200 -0.080 0.000 2.110 97 E HA -0.161 4.189 4.350 0.000 0.000 0.193 97 E C 1.678 178.281 176.600 0.004 0.000 0.988 97 E CA 1.467 57.835 56.400 -0.054 0.000 0.804 97 E CB -0.029 29.619 29.700 -0.088 0.000 0.745 97 E HN 0.514 nan 8.360 nan 0.000 0.458 98 A N 0.977 123.815 122.820 0.031 0.000 1.855 98 A HA -0.077 4.243 4.320 0.000 0.000 0.213 98 A C 2.486 180.177 177.584 0.179 0.000 1.195 98 A CA 1.446 53.574 52.037 0.151 0.000 0.610 98 A CB -0.978 18.102 19.000 0.134 0.000 0.837 98 A HN 0.302 nan 8.150 nan 0.000 0.444 99 V N -1.143 118.835 119.914 0.106 0.000 2.324 99 V HA -0.328 3.792 4.120 0.000 0.000 0.250 99 V C 2.066 178.122 176.094 -0.063 0.000 1.060 99 V CA 2.539 64.812 62.300 -0.045 0.000 1.042 99 V CB -1.092 30.701 31.823 -0.051 0.000 0.650 99 V HN 0.510 nan 8.190 nan 0.000 0.450 100 K N 1.071 121.454 120.400 -0.028 0.000 2.001 100 K HA 0.054 4.374 4.320 0.000 0.000 0.208 100 K C 2.558 179.136 176.600 -0.037 0.000 1.048 100 K CA 1.526 57.789 56.287 -0.041 0.000 0.932 100 K CB -0.691 31.786 32.500 -0.038 0.000 0.715 100 K HN 0.539 nan 8.250 nan 0.000 0.437 101 A N 0.689 123.510 122.820 0.001 0.000 1.892 101 A HA -0.198 4.122 4.320 0.000 0.000 0.218 101 A C 1.672 179.170 177.584 -0.143 0.000 1.188 101 A CA 1.577 53.590 52.037 -0.039 0.000 0.631 101 A CB -0.833 18.187 19.000 0.033 0.000 0.822 101 A HN 0.351 nan 8.150 nan 0.000 0.447 102 Y N -0.293 119.876 120.300 -0.217 0.000 2.502 102 Y HA 0.328 4.878 4.550 -0.000 0.000 0.295 102 Y C 1.773 177.516 175.900 -0.262 0.000 1.193 102 Y CA -0.046 57.837 58.100 -0.363 0.000 1.295 102 Y CB -0.544 37.559 38.460 -0.596 0.000 1.059 102 Y HN 0.462 nan 8.280 nan 0.000 0.514 103 G N 0.780 109.527 108.800 -0.089 0.000 2.323 103 G HA2 -0.253 3.707 3.960 0.000 0.000 0.292 103 G HA3 -0.253 3.707 3.960 0.000 0.000 0.292 103 G C 0.443 175.296 174.900 -0.078 0.000 1.040 103 G CA 0.712 45.765 45.100 -0.078 0.000 0.942 103 G HN 0.642 nan 8.290 nan 0.000 0.506 104 V N -3.864 115.968 119.914 -0.136 0.000 3.070 104 V HA 0.802 4.922 4.120 0.000 0.000 0.345 104 V C 1.056 177.056 176.094 -0.157 0.000 1.403 104 V CA 0.192 62.390 62.300 -0.170 0.000 1.155 104 V CB 0.111 31.763 31.823 -0.285 0.000 1.140 104 V HN 1.565 nan 8.190 nan 0.000 0.505 105 A N 0.495 123.243 122.820 -0.120 0.000 2.440 105 A HA 0.803 5.123 4.320 0.000 0.000 0.251 105 A C 0.673 178.207 177.584 -0.084 0.000 1.089 105 A CA 0.788 52.766 52.037 -0.099 0.000 0.779 105 A CB 0.160 19.110 19.000 -0.083 0.000 1.022 105 A HN 1.160 nan 8.150 nan 0.000 0.492 106 G N 0.283 109.036 108.800 -0.078 0.000 2.870 106 G HA2 0.608 4.568 3.960 0.000 0.000 0.299 106 G HA3 0.608 4.568 3.960 0.000 0.000 0.299 106 G C -1.231 173.641 174.900 -0.046 0.000 1.324 106 G CA -0.255 44.810 45.100 -0.057 0.000 0.808 106 G HN 0.855 nan 8.290 nan 0.000 0.535 107 E N -0.811 119.379 120.200 -0.016 0.000 2.366 107 E HA 0.443 4.793 4.350 0.000 0.000 0.278 107 E C -1.330 175.296 176.600 0.042 0.000 0.923 107 E CA -0.662 55.746 56.400 0.014 0.000 0.761 107 E CB 2.267 31.974 29.700 0.011 0.000 1.231 107 E HN 0.338 nan 8.360 nan 0.000 0.443 108 L N 5.460 126.735 121.223 0.085 0.000 2.290 108 L HA 0.273 4.613 4.340 0.000 0.000 0.284 108 L C -1.738 175.169 176.870 0.062 0.000 1.078 108 L CA -1.816 53.072 54.840 0.080 0.000 0.815 108 L CB 1.062 43.187 42.059 0.110 0.000 1.162 108 L HN 0.512 nan 8.230 nan 0.000 0.435 109 P HA -0.219 nan 4.420 nan 0.000 0.216 109 P C 1.561 178.882 177.300 0.034 0.000 1.150 109 P CA 1.351 64.470 63.100 0.032 0.000 0.843 109 P CB 0.321 32.035 31.700 0.024 0.000 0.787 110 I N -1.869 118.724 120.570 0.037 0.000 2.546 110 I HA -0.084 4.086 4.170 0.000 0.000 0.255 110 I C 0.693 176.830 176.117 0.033 0.000 1.163 110 I CA 0.856 62.175 61.300 0.031 0.000 1.457 110 I CB 0.206 38.223 38.000 0.028 0.000 1.092 110 I HN -0.151 nan 8.210 nan 0.000 0.434 111 L N 2.360 123.615 121.223 0.052 0.000 2.784 111 L HA 0.326 4.666 4.340 0.000 0.000 0.241 111 L C -0.140 176.791 176.870 0.101 0.000 1.352 111 L CA -0.454 54.422 54.840 0.061 0.000 0.911 111 L CB -0.107 41.980 42.059 0.046 0.000 1.227 111 L HN -0.100 nan 8.230 nan 0.000 0.501 112 K N 0.972 121.414 120.400 0.070 0.000 2.485 112 K HA 0.387 4.707 4.320 0.000 0.000 0.277 112 K C 1.117 177.766 176.600 0.082 0.000 0.990 112 K CA 0.672 56.999 56.287 0.066 0.000 0.994 112 K CB 0.349 32.874 32.500 0.041 0.000 0.906 112 K HN 0.648 nan 8.250 nan 0.000 0.488 113 G N 1.970 110.815 108.800 0.075 0.000 2.284 113 G HA2 -0.312 3.648 3.960 0.000 0.000 0.230 113 G HA3 -0.312 3.648 3.960 0.000 0.000 0.230 113 G C -0.382 174.584 174.900 0.110 0.000 1.021 113 G CA -0.023 45.123 45.100 0.076 0.000 0.619 113 G HN 0.633 nan 8.290 nan 0.000 0.510 114 Y N 2.654 122.962 120.300 0.014 0.000 2.539 114 Y HA 0.538 5.088 4.550 -0.000 0.000 0.352 114 Y C 0.447 176.356 175.900 0.015 0.000 1.004 114 Y CA -0.753 57.358 58.100 0.018 0.000 1.278 114 Y CB 0.860 39.332 38.460 0.021 0.000 1.136 114 Y HN 0.156 nan 8.280 nan 0.000 0.528 115 V N 8.692 128.367 119.914 -0.399 0.000 2.408 115 V HA 0.232 4.352 4.120 0.000 0.000 0.267 115 V C -0.190 175.584 176.094 -0.533 0.000 1.047 115 V CA -0.282 61.815 62.300 -0.339 0.000 0.937 115 V CB -0.067 31.638 31.823 -0.196 0.000 0.999 115 V HN 0.663 nan 8.190 nan 0.000 0.472 116 L N 3.851 124.870 121.223 -0.340 0.000 2.251 116 L HA 1.066 5.406 4.340 0.000 0.000 0.244 116 L C -0.051 176.758 176.870 -0.101 0.000 1.095 116 L CA -1.573 53.124 54.840 -0.239 0.000 0.910 116 L CB 0.965 42.955 42.059 -0.116 0.000 1.516 116 L HN 0.476 nan 8.230 nan 0.000 0.429 117 A N -0.298 122.496 122.820 -0.042 0.000 2.304 117 A HA 0.683 5.003 4.320 0.000 0.000 0.301 117 A C -0.276 177.314 177.584 0.010 0.000 1.132 117 A CA -0.573 51.456 52.037 -0.014 0.000 0.819 117 A CB 0.127 19.181 19.000 0.090 0.000 1.094 117 A HN 0.669 nan 8.150 nan 0.000 0.492 118 K N 1.542 121.923 120.400 -0.033 0.000 2.258 118 K HA 0.218 4.538 4.320 0.000 0.000 0.284 118 K C 0.049 176.660 176.600 0.019 0.000 1.051 118 K CA -0.447 55.821 56.287 -0.031 0.000 0.923 118 K CB 1.149 33.587 32.500 -0.102 0.000 1.046 118 K HN 0.683 nan 8.250 nan 0.000 0.474 119 R N 2.581 123.133 120.500 0.088 0.000 2.638 119 R HA -0.061 4.279 4.340 0.000 0.000 0.351 119 R C -0.622 175.773 176.300 0.159 0.000 0.871 119 R CA 0.523 56.755 56.100 0.219 0.000 1.091 119 R CB -0.170 30.301 30.300 0.285 0.000 0.900 119 R HN 0.810 nan 8.270 nan 0.000 0.405 120 S N 1.545 117.402 115.700 0.261 0.000 2.618 120 S HA 0.653 5.123 4.470 0.000 0.000 0.277 120 S C -0.912 173.885 174.600 0.328 0.000 1.138 120 S CA -1.019 57.280 58.200 0.164 0.000 0.844 120 S CB 2.327 65.450 63.200 -0.129 0.000 1.127 120 S HN 0.205 nan 8.310 nan 0.000 0.474 121 V N 1.476 121.490 119.914 0.167 0.000 2.760 121 V HA 0.651 4.771 4.120 0.000 0.000 0.309 121 V C -1.756 174.259 176.094 -0.132 0.000 1.077 121 V CA -0.509 61.886 62.300 0.160 0.000 0.910 121 V CB 1.456 33.444 31.823 0.276 0.000 1.008 121 V HN 0.880 nan 8.190 nan 0.000 0.424 122 F N 2.883 122.997 119.950 0.272 0.000 2.539 122 F HA 0.682 5.209 4.527 0.000 0.000 0.318 122 F C -0.173 175.744 175.800 0.194 0.000 1.135 122 F CA -0.842 57.313 58.000 0.258 0.000 0.915 122 F CB 2.241 41.421 39.000 0.300 0.000 1.176 122 F HN 0.181 nan 8.300 nan 0.000 0.440 123 V N 5.059 125.223 119.914 0.417 0.000 2.398 123 V HA 0.471 4.591 4.120 0.000 0.000 0.286 123 V C 0.024 176.248 176.094 0.216 0.000 1.026 123 V CA -0.717 61.726 62.300 0.238 0.000 0.868 123 V CB 1.509 33.444 31.823 0.187 0.000 0.982 123 V HN 0.549 nan 8.190 nan 0.000 0.443 124 I N 4.229 124.878 120.570 0.133 0.000 2.412 124 I HA 0.409 4.579 4.170 0.000 0.000 0.296 124 I C 0.150 176.315 176.117 0.081 0.000 0.987 124 I CA -0.627 60.740 61.300 0.113 0.000 1.180 124 I CB 1.887 39.940 38.000 0.088 0.000 1.340 124 I HN 0.783 nan 8.210 nan 0.000 0.455 125 D N 4.730 125.178 120.400 0.081 0.000 2.447 125 D HA 0.135 4.775 4.640 0.000 0.000 0.265 125 D C 0.586 176.923 176.300 0.063 0.000 1.250 125 D CA -0.480 53.561 54.000 0.067 0.000 1.046 125 D CB 0.646 41.484 40.800 0.063 0.000 1.095 125 D HN 0.352 nan 8.370 nan 0.000 0.555 126 K N -0.991 119.443 120.400 0.057 0.000 2.360 126 K HA -0.055 4.265 4.320 0.000 0.000 0.201 126 K C 0.600 177.233 176.600 0.054 0.000 1.046 126 K CA 0.790 57.112 56.287 0.057 0.000 0.940 126 K CB -0.243 32.285 32.500 0.048 0.000 0.748 126 K HN 0.339 nan 8.250 nan 0.000 0.465 127 N N -0.265 118.465 118.700 0.050 0.000 2.230 127 N HA 0.035 4.775 4.740 0.000 0.000 0.202 127 N C 0.597 176.134 175.510 0.045 0.000 1.119 127 N CA 0.707 53.783 53.050 0.043 0.000 0.851 127 N CB 1.487 39.995 38.487 0.034 0.000 0.990 127 N HN 0.302 nan 8.380 nan 0.000 0.497 128 G N 1.147 109.981 108.800 0.056 0.000 2.136 128 G HA2 -0.254 3.706 3.960 0.000 0.000 0.242 128 G HA3 -0.254 3.706 3.960 0.000 0.000 0.242 128 G C -0.235 174.693 174.900 0.047 0.000 0.989 128 G CA -0.144 44.991 45.100 0.057 0.000 0.682 128 G HN 0.201 nan 8.290 nan 0.000 0.522 129 I N 0.519 121.119 120.570 0.050 0.000 2.437 129 I HA 0.486 4.656 4.170 0.000 0.000 0.298 129 I C 0.821 176.982 176.117 0.073 0.000 0.984 129 I CA -1.075 60.252 61.300 0.046 0.000 1.214 129 I CB 1.919 39.943 38.000 0.041 0.000 1.365 129 I HN -0.027 nan 8.210 nan 0.000 0.469 130 V N 6.956 126.914 119.914 0.074 0.000 2.555 130 V HA 0.305 4.425 4.120 0.000 0.000 0.286 130 V C 1.093 177.271 176.094 0.140 0.000 1.044 130 V CA -0.366 62.015 62.300 0.135 0.000 1.026 130 V CB 0.483 32.386 31.823 0.134 0.000 0.981 130 V HN 0.667 nan 8.190 nan 0.000 0.480 131 R N 2.734 123.343 120.500 0.183 0.000 2.487 131 R HA 0.245 4.585 4.340 0.000 0.000 0.272 131 R C -0.633 175.819 176.300 0.254 0.000 0.928 131 R CA 0.104 56.308 56.100 0.174 0.000 1.077 131 R CB 0.767 31.152 30.300 0.143 0.000 1.265 131 R HN 0.743 nan 8.270 nan 0.000 0.537 132 Y N 0.778 121.157 120.300 0.132 0.000 2.442 132 Y HA 0.403 4.953 4.550 -0.000 0.000 0.330 132 Y C -1.575 174.409 175.900 0.140 0.000 1.100 132 Y CA -1.139 57.030 58.100 0.115 0.000 1.034 132 Y CB 1.611 40.123 38.460 0.087 0.000 1.285 132 Y HN -0.192 nan 8.280 nan 0.000 0.440 133 K N 5.146 125.239 120.400 -0.512 0.000 2.464 133 K HA 0.580 4.900 4.320 0.000 0.000 0.253 133 K C -2.489 173.727 176.600 -0.639 0.000 0.933 133 K CA -0.629 55.358 56.287 -0.501 0.000 0.801 133 K CB 2.007 34.419 32.500 -0.146 0.000 1.271 133 K HN 0.734 nan 8.250 nan 0.000 0.430 134 W N 4.288 125.138 121.300 -0.750 0.000 3.405 134 W HA 0.481 5.141 4.660 -0.000 0.000 0.329 134 W C -2.233 174.057 176.519 -0.383 0.000 1.142 134 W CA -0.332 56.724 57.345 -0.482 0.000 1.235 134 W CB 1.425 30.684 29.460 -0.335 0.000 1.341 134 W HN 0.286 nan 8.180 nan 0.000 0.481 135 V N 4.612 123.907 119.914 -1.033 0.000 2.841 135 V HA 0.688 4.808 4.120 0.000 0.000 0.310 135 V C -0.716 174.705 176.094 -1.120 0.000 1.090 135 V CA -0.927 60.821 62.300 -0.920 0.000 0.930 135 V CB 1.802 33.337 31.823 -0.481 0.000 1.014 135 V HN 0.450 nan 8.190 nan 0.000 0.425 136 S N 1.444 116.594 115.700 -0.916 0.000 2.561 136 S HA 0.470 4.940 4.470 0.000 0.000 0.303 136 S C 0.426 174.858 174.600 -0.281 0.000 1.110 136 S CA -0.432 57.410 58.200 -0.596 0.000 1.034 136 S CB 1.912 64.796 63.200 -0.526 0.000 1.010 136 S HN 0.814 nan 8.310 nan 0.000 0.482 137 E N 2.379 122.463 120.200 -0.194 0.000 2.107 137 E HA 0.004 4.354 4.350 0.000 0.000 0.191 137 E C 0.048 176.612 176.600 -0.059 0.000 0.982 137 E CA 0.858 57.192 56.400 -0.111 0.000 0.809 137 E CB 0.123 29.770 29.700 -0.089 0.000 0.756 137 E HN 0.694 nan 8.360 nan 0.000 0.459 138 D N 0.114 120.486 120.400 -0.047 0.000 2.336 138 D HA 0.014 4.654 4.640 0.000 0.000 0.249 138 D C -1.892 174.428 176.300 0.033 0.000 1.213 138 D CA -2.150 51.851 54.000 0.002 0.000 0.870 138 D CB 1.151 41.961 40.800 0.015 0.000 1.076 138 D HN -0.010 nan 8.370 nan 0.000 0.483 139 P HA -0.042 nan 4.420 nan 0.000 0.247 139 P C 0.718 178.090 177.300 0.121 0.000 1.225 139 P CA 0.513 63.670 63.100 0.096 0.000 0.768 139 P CB 0.003 31.759 31.700 0.095 0.000 1.020 140 T N -4.093 110.524 114.554 0.106 0.000 3.037 140 T HA 0.132 4.482 4.350 0.000 0.000 0.252 140 T C 0.890 175.670 174.700 0.133 0.000 1.073 140 T CA 0.047 62.213 62.100 0.109 0.000 1.091 140 T CB -0.154 68.763 68.868 0.083 0.000 0.935 140 T HN 0.036 nan 8.240 nan 0.000 0.488 141 K N 2.052 122.549 120.400 0.161 0.000 2.298 141 K HA 0.334 4.654 4.320 0.000 0.000 0.280 141 K C -0.086 176.689 176.600 0.291 0.000 1.032 141 K CA -0.103 56.311 56.287 0.212 0.000 0.958 141 K CB 1.064 33.713 32.500 0.249 0.000 0.978 141 K HN 0.469 nan 8.250 nan 0.000 0.472 142 E N 2.751 123.050 120.200 0.164 0.000 2.250 142 E HA 0.243 4.593 4.350 0.000 0.000 0.265 142 E C -2.266 174.071 176.600 -0.440 0.000 1.033 142 E CA -2.050 54.352 56.400 0.004 0.000 0.888 142 E CB 0.736 30.468 29.700 0.054 0.000 1.151 142 E HN 0.309 nan 8.360 nan 0.000 0.412 143 P HA -0.010 nan 4.420 nan 0.000 0.274 143 P C -0.468 176.118 177.300 -1.190 0.000 1.260 143 P CA -0.322 61.812 63.100 -1.609 0.000 0.793 143 P CB 0.421 31.448 31.700 -1.121 0.000 1.048 144 N N 0.588 118.721 118.700 -0.945 0.000 3.188 144 N HA 0.033 4.773 4.740 0.000 0.000 0.279 144 N C 0.640 175.947 175.510 -0.338 0.000 1.213 144 N CA 0.074 52.841 53.050 -0.472 0.000 1.138 144 N CB -0.716 37.602 38.487 -0.282 0.000 1.417 144 N HN 0.303 nan 8.380 nan 0.000 0.526 145 Y N 0.451 120.623 120.300 -0.213 0.000 2.096 145 Y HA -0.321 4.229 4.550 -0.000 0.000 0.276 145 Y C 1.958 177.796 175.900 -0.103 0.000 1.209 145 Y CA 1.614 59.623 58.100 -0.150 0.000 1.137 145 Y CB -0.131 38.201 38.460 -0.213 0.000 0.956 145 Y HN 0.352 nan 8.280 nan 0.000 0.506 146 D N -0.222 120.203 120.400 0.041 0.000 2.084 146 D HA -0.191 4.449 4.640 0.000 0.000 0.194 146 D C 2.097 178.361 176.300 -0.061 0.000 0.990 146 D CA 1.498 55.486 54.000 -0.019 0.000 0.826 146 D CB -0.439 40.346 40.800 -0.024 0.000 0.971 146 D HN 0.474 nan 8.370 nan 0.000 0.453 147 E N 0.049 120.199 120.200 -0.084 0.000 2.130 147 E HA -0.179 4.171 4.350 0.000 0.000 0.196 147 E C 2.251 178.704 176.600 -0.245 0.000 0.998 147 E CA 0.772 57.100 56.400 -0.119 0.000 0.806 147 E CB -0.090 29.567 29.700 -0.072 0.000 0.738 147 E HN 0.298 nan 8.360 nan 0.000 0.459 148 I N 0.676 121.097 120.570 -0.250 0.000 2.163 148 I HA -0.289 3.881 4.170 0.000 0.000 0.240 148 I C 2.472 178.529 176.117 -0.100 0.000 1.081 148 I CA 1.268 62.395 61.300 -0.289 0.000 1.353 148 I CB -0.297 37.668 38.000 -0.058 0.000 1.054 148 I HN 0.060 nan 8.210 nan 0.000 0.407 149 K N 0.788 121.179 120.400 -0.014 0.000 2.020 149 K HA -0.223 4.097 4.320 0.000 0.000 0.212 149 K C 1.784 178.339 176.600 -0.076 0.000 1.050 149 K CA 1.951 58.202 56.287 -0.061 0.000 0.929 149 K CB -0.394 32.008 32.500 -0.164 0.000 0.714 149 K HN 0.278 nan 8.250 nan 0.000 0.443 150 D N 0.666 121.014 120.400 -0.087 0.000 2.133 150 D HA -0.164 4.476 4.640 0.000 0.000 0.192 150 D C 2.017 178.277 176.300 -0.065 0.000 1.001 150 D CA 1.194 55.151 54.000 -0.071 0.000 0.844 150 D CB -0.462 40.299 40.800 -0.064 0.000 0.944 150 D HN -0.024 nan 8.370 nan 0.000 0.447 151 V N 0.742 120.591 119.914 -0.109 0.000 2.427 151 V HA -0.186 3.934 4.120 0.000 0.000 0.248 151 V C 2.649 178.718 176.094 -0.041 0.000 1.051 151 V CA 0.922 63.164 62.300 -0.097 0.000 1.048 151 V CB -0.346 31.339 31.823 -0.229 0.000 0.666 151 V HN 0.060 nan 8.190 nan 0.000 0.456 152 V N -0.190 119.710 119.914 -0.022 0.000 2.343 152 V HA -0.254 3.866 4.120 0.000 0.000 0.247 152 V C 2.523 178.638 176.094 0.035 0.000 1.051 152 V CA 2.550 64.878 62.300 0.047 0.000 1.036 152 V CB -1.054 30.870 31.823 0.167 0.000 0.654 152 V HN 0.598 nan 8.190 nan 0.000 0.451 153 T N -0.128 114.429 114.554 0.005 0.000 2.643 153 T HA -0.239 4.111 4.350 0.000 0.000 0.264 153 T C 1.962 176.664 174.700 0.004 0.000 1.045 153 T CA 1.893 63.991 62.100 -0.004 0.000 1.155 153 T CB -0.258 68.593 68.868 -0.029 0.000 0.863 153 T HN 0.483 nan 8.240 nan 0.000 0.420 154 K N 0.895 121.294 120.400 -0.001 0.000 2.074 154 K HA -0.095 4.225 4.320 0.000 0.000 0.209 154 K C 2.229 178.839 176.600 0.018 0.000 1.048 154 K CA 1.306 57.597 56.287 0.007 0.000 0.926 154 K CB -0.366 32.137 32.500 0.006 0.000 0.713 154 K HN 0.313 nan 8.250 nan 0.000 0.444 155 L N 1.180 122.417 121.223 0.023 0.000 2.201 155 L HA -0.123 4.217 4.340 0.000 0.000 0.212 155 L C 2.605 179.496 176.870 0.035 0.000 1.105 155 L CA 1.287 56.148 54.840 0.035 0.000 0.775 155 L CB -0.492 41.593 42.059 0.044 0.000 0.913 155 L HN 0.369 nan 8.230 nan 0.000 0.440 156 S N -0.032 115.688 115.700 0.033 0.000 2.423 156 S HA -0.091 4.379 4.470 0.000 0.000 0.231 156 S C 1.836 176.452 174.600 0.027 0.000 1.014 156 S CA 0.636 58.857 58.200 0.035 0.000 0.965 156 S CB -0.468 62.754 63.200 0.037 0.000 0.785 156 S HN 0.410 nan 8.310 nan 0.000 0.495 157 L N 0.955 122.191 121.223 0.022 0.000 2.395 157 L HA 0.147 4.487 4.340 0.000 0.000 0.218 157 L C 1.261 178.142 176.870 0.019 0.000 1.130 157 L CA 0.537 55.387 54.840 0.017 0.000 0.826 157 L CB -0.457 41.609 42.059 0.013 0.000 0.941 157 L HN 0.432 nan 8.230 nan 0.000 0.451 158 E N 0.000 120.214 120.200 0.023 0.000 2.725 158 E HA 0.000 4.350 4.350 0.000 0.000 0.291 158 E CA 0.000 56.414 56.400 0.023 0.000 0.976 158 E CB 0.000 29.716 29.700 0.026 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440