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 2cc0_1_B DATA FIRST_RESID 2 DATA SEQUENCE ACNGYVGLTF DDGPSGSTQS LLNALRQNGL RATMFNQGQY AAQNPSLVRA DATA SEQUENCE QVDAGMWVAN HSYTHPHMTQ LGQAQMDSEI SRTQQAIAGA GGGTPKLFRP DATA SEQUENCE PYGETNATLR SVEAKYGLTE VIWDVDSQDW NNASTDAIVQ AVSRLGNGQV DATA SEQUENCE ILMHDWPANT LAAIPRIAQT LAGKGLCSGM ISPQTGRAVA PD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.553 177.584 -0.051 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 C N 1.532 120.783 119.300 -0.082 0.000 2.322 3 C HA 0.457 4.964 4.460 0.079 0.000 0.324 3 C C 1.148 176.015 174.990 -0.205 0.000 1.249 3 C CA -0.681 58.211 59.018 -0.210 0.000 1.453 3 C CB 0.733 28.220 27.740 -0.422 0.000 2.145 3 C HN 0.507 nan 8.230 nan 0.000 0.466 4 N N 1.402 119.998 118.700 -0.174 0.000 2.459 4 N HA 0.148 4.935 4.740 0.079 0.000 0.181 4 N C 0.731 176.155 175.510 -0.143 0.000 1.046 4 N CA 0.829 53.809 53.050 -0.117 0.000 0.904 4 N CB 0.344 38.785 38.487 -0.078 0.000 0.964 4 N HN 0.976 nan 8.380 nan 0.000 0.444 5 G N -1.291 107.333 108.800 -0.292 0.000 2.441 5 G HA2 0.470 4.477 3.960 0.079 0.000 0.294 5 G HA3 0.470 4.477 3.960 0.079 0.000 0.294 5 G C -2.220 172.390 174.900 -0.484 0.000 1.393 5 G CA -0.722 44.236 45.100 -0.236 0.000 0.796 5 G HN -0.005 nan 8.290 nan 0.000 0.494 6 Y N -0.904 119.403 120.300 0.012 0.000 2.477 6 Y HA 0.662 5.260 4.550 0.079 0.000 0.347 6 Y C 0.495 176.403 175.900 0.014 0.000 0.981 6 Y CA -0.856 57.254 58.100 0.017 0.000 1.033 6 Y CB 2.567 41.033 38.460 0.010 0.000 1.245 6 Y HN 0.647 nan 8.280 nan 0.000 0.455 7 V N -0.859 119.156 119.914 0.169 0.000 3.019 7 V HA 0.996 5.164 4.120 0.079 0.000 0.317 7 V C -0.039 176.122 176.094 0.111 0.000 1.094 7 V CA -1.012 61.351 62.300 0.106 0.000 1.000 7 V CB 1.793 33.653 31.823 0.062 0.000 1.060 7 V HN 0.942 nan 8.190 nan 0.000 0.443 8 G N 2.752 111.594 108.800 0.071 0.000 2.800 8 G HA2 0.561 4.568 3.960 0.079 0.000 0.340 8 G HA3 0.561 4.568 3.960 0.079 0.000 0.340 8 G C -0.463 174.459 174.900 0.036 0.000 1.089 8 G CA -0.635 44.505 45.100 0.065 0.000 1.144 8 G HN 0.775 nan 8.290 nan 0.000 0.461 9 L N 2.699 123.952 121.223 0.049 0.000 2.360 9 L HA 0.466 4.853 4.340 0.079 0.000 0.276 9 L C 0.812 177.616 176.870 -0.110 0.000 1.121 9 L CA -0.199 54.599 54.840 -0.069 0.000 0.845 9 L CB 0.889 42.962 42.059 0.023 0.000 1.143 9 L HN 0.557 nan 8.230 nan 0.000 0.452 10 T N -0.403 113.926 114.554 -0.375 0.000 2.909 10 T HA 0.690 5.088 4.350 0.079 0.000 0.299 10 T C -0.837 173.464 174.700 -0.665 0.000 1.073 10 T CA -0.645 61.314 62.100 -0.234 0.000 0.999 10 T CB 1.533 70.429 68.868 0.046 0.000 1.098 10 T HN 0.178 nan 8.240 nan 0.000 0.477 11 F N 1.139 121.112 119.950 0.037 0.000 2.539 11 F HA 0.470 5.048 4.527 0.086 0.000 0.328 11 F C -0.239 175.521 175.800 -0.066 0.000 1.148 11 F CA -0.891 57.064 58.000 -0.075 0.000 0.940 11 F CB 1.734 40.711 39.000 -0.039 0.000 1.194 11 F HN 0.512 nan 8.300 nan 0.000 0.438 12 D N 2.163 122.478 120.400 -0.141 0.000 2.283 12 D HA 0.322 5.009 4.640 0.079 0.000 0.248 12 D C 0.143 176.540 176.300 0.162 0.000 1.072 12 D CA 0.387 54.299 54.000 -0.147 0.000 0.929 12 D CB 0.827 41.324 40.800 -0.506 0.000 1.182 12 D HN 0.537 nan 8.370 nan 0.000 0.433 13 D N -0.608 119.975 120.400 0.306 0.000 3.044 13 D HA -0.085 4.602 4.640 0.079 0.000 0.206 13 D C 0.639 177.157 176.300 0.363 0.000 1.053 13 D CA 1.137 55.401 54.000 0.440 0.000 0.990 13 D CB -1.184 39.909 40.800 0.487 0.000 1.078 13 D HN 0.487 nan 8.370 nan 0.000 0.433 14 G N 0.017 108.976 108.800 0.266 0.000 2.532 14 G HA2 0.629 4.637 3.960 0.079 0.000 0.291 14 G HA3 0.629 4.637 3.960 0.079 0.000 0.291 14 G C -2.574 172.451 174.900 0.208 0.000 1.349 14 G CA -0.705 44.492 45.100 0.162 0.000 1.038 14 G HN 0.014 nan 8.290 nan 0.000 0.518 15 P HA 0.418 nan 4.420 nan 0.000 0.281 15 P C -0.533 176.727 177.300 -0.066 0.000 1.281 15 P CA -0.395 62.722 63.100 0.029 0.000 0.811 15 P CB 1.768 33.482 31.700 0.023 0.000 1.154 16 S N -2.732 112.921 115.700 -0.079 0.000 2.615 16 S HA 0.473 4.991 4.470 0.079 0.000 0.268 16 S C 0.995 175.553 174.600 -0.070 0.000 1.146 16 S CA -0.179 57.946 58.200 -0.125 0.000 0.818 16 S CB 0.395 63.524 63.200 -0.118 0.000 1.111 16 S HN 0.484 nan 8.310 nan 0.000 0.465 17 G N 0.618 109.377 108.800 -0.068 0.000 2.586 17 G HA2 0.049 4.056 3.960 0.079 0.000 0.215 17 G HA3 0.049 4.056 3.960 0.079 0.000 0.215 17 G C 0.877 175.762 174.900 -0.026 0.000 1.128 17 G CA 0.895 45.970 45.100 -0.042 0.000 0.774 17 G HN 0.816 nan 8.290 nan 0.000 0.543 18 S N -0.258 115.433 115.700 -0.014 0.000 2.517 18 S HA 0.014 4.531 4.470 0.079 0.000 0.214 18 S C 2.342 176.917 174.600 -0.041 0.000 0.991 18 S CA 0.699 58.896 58.200 -0.006 0.000 0.906 18 S CB 0.174 63.401 63.200 0.046 0.000 0.789 18 S HN 0.351 nan 8.310 nan 0.000 0.513 19 T N 2.309 116.836 114.554 -0.046 0.000 2.708 19 T HA -0.153 4.245 4.350 0.079 0.000 0.266 19 T C 1.946 176.593 174.700 -0.088 0.000 1.037 19 T CA 1.546 63.603 62.100 -0.073 0.000 1.146 19 T CB -0.312 68.525 68.868 -0.053 0.000 0.865 19 T HN 0.265 nan 8.240 nan 0.000 0.435 20 Q N 1.111 120.872 119.800 -0.065 0.000 2.124 20 Q HA -0.030 4.358 4.340 0.079 0.000 0.202 20 Q C 2.429 178.385 176.000 -0.072 0.000 0.977 20 Q CA 1.544 57.308 55.803 -0.065 0.000 0.850 20 Q CB -0.577 28.132 28.738 -0.048 0.000 0.901 20 Q HN 0.386 nan 8.270 nan 0.000 0.429 21 S N 0.017 115.677 115.700 -0.067 0.000 2.368 21 S HA -0.136 4.381 4.470 0.079 0.000 0.225 21 S C 1.609 176.152 174.600 -0.095 0.000 1.030 21 S CA 1.154 59.315 58.200 -0.066 0.000 0.999 21 S CB -0.445 62.724 63.200 -0.051 0.000 0.844 21 S HN 0.439 nan 8.310 nan 0.000 0.459 22 L N 1.910 123.053 121.223 -0.133 0.000 2.017 22 L HA 0.009 4.396 4.340 0.079 0.000 0.208 22 L C 1.943 178.684 176.870 -0.215 0.000 1.073 22 L CA 1.597 56.309 54.840 -0.213 0.000 0.745 22 L CB -0.704 41.163 42.059 -0.320 0.000 0.894 22 L HN 0.282 nan 8.230 nan 0.000 0.432 23 L N -0.510 120.606 121.223 -0.178 0.000 2.012 23 L HA -0.259 4.128 4.340 0.079 0.000 0.210 23 L C 2.252 179.057 176.870 -0.109 0.000 1.073 23 L CA 1.999 56.750 54.840 -0.148 0.000 0.748 23 L CB -0.844 41.144 42.059 -0.119 0.000 0.891 23 L HN 0.441 nan 8.230 nan 0.000 0.431 24 N N -0.098 118.548 118.700 -0.090 0.000 2.104 24 N HA -0.187 4.600 4.740 0.079 0.000 0.190 24 N C 1.938 177.410 175.510 -0.062 0.000 1.024 24 N CA 1.063 54.073 53.050 -0.067 0.000 0.853 24 N CB -0.190 38.264 38.487 -0.055 0.000 1.008 24 N HN 0.334 nan 8.380 nan 0.000 0.424 25 A N 1.350 124.127 122.820 -0.072 0.000 1.902 25 A HA -0.083 4.285 4.320 0.079 0.000 0.217 25 A C 2.185 179.739 177.584 -0.050 0.000 1.181 25 A CA 0.989 52.992 52.037 -0.058 0.000 0.623 25 A CB -0.713 18.249 19.000 -0.064 0.000 0.818 25 A HN 0.148 nan 8.150 nan 0.000 0.443 26 L N -0.966 120.214 121.223 -0.072 0.000 1.994 26 L HA -0.225 4.162 4.340 0.079 0.000 0.208 26 L C 2.772 179.623 176.870 -0.032 0.000 1.071 26 L CA 1.992 56.807 54.840 -0.043 0.000 0.745 26 L CB -0.490 41.530 42.059 -0.065 0.000 0.892 26 L HN 0.504 nan 8.230 nan 0.000 0.431 27 R N 0.390 120.860 120.500 -0.051 0.000 2.096 27 R HA -0.232 4.155 4.340 0.079 0.000 0.240 27 R C 2.207 178.490 176.300 -0.029 0.000 1.139 27 R CA 1.842 57.915 56.100 -0.045 0.000 0.952 27 R CB -0.336 29.931 30.300 -0.056 0.000 0.854 27 R HN 0.388 nan 8.270 nan 0.000 0.436 28 Q N -0.459 119.324 119.800 -0.028 0.000 2.291 28 Q HA -0.011 4.376 4.340 0.079 0.000 0.205 28 Q C 0.836 176.829 176.000 -0.011 0.000 0.970 28 Q CA 1.154 56.946 55.803 -0.020 0.000 0.876 28 Q CB 0.131 28.856 28.738 -0.022 0.000 0.935 28 Q HN 0.460 nan 8.270 nan 0.000 0.455 29 N N -0.704 117.992 118.700 -0.007 0.000 2.235 29 N HA 0.081 4.869 4.740 0.079 0.000 0.209 29 N C 0.183 175.700 175.510 0.012 0.000 1.122 29 N CA 0.693 53.745 53.050 0.003 0.000 0.845 29 N CB 1.442 39.934 38.487 0.008 0.000 1.004 29 N HN 0.294 nan 8.380 nan 0.000 0.499 30 G N 1.415 110.220 108.800 0.008 0.000 2.198 30 G HA2 -0.253 3.755 3.960 0.079 0.000 0.257 30 G HA3 -0.253 3.755 3.960 0.079 0.000 0.257 30 G C -0.227 174.693 174.900 0.034 0.000 1.042 30 G CA 0.103 45.212 45.100 0.016 0.000 0.791 30 G HN 0.235 nan 8.290 nan 0.000 0.502 31 L N -0.908 120.334 121.223 0.033 0.000 2.334 31 L HA 0.781 5.168 4.340 0.079 0.000 0.273 31 L C 0.763 177.662 176.870 0.049 0.000 1.013 31 L CA -1.145 53.734 54.840 0.066 0.000 0.816 31 L CB 1.726 43.837 42.059 0.087 0.000 1.278 31 L HN 0.152 nan 8.230 nan 0.000 0.431 32 R N 1.331 121.887 120.500 0.093 0.000 2.854 32 R HA 0.929 5.316 4.340 0.079 0.000 0.271 32 R C -1.120 175.310 176.300 0.216 0.000 0.996 32 R CA -0.774 55.344 56.100 0.030 0.000 0.961 32 R CB 2.311 32.554 30.300 -0.095 0.000 1.182 32 R HN 0.737 nan 8.270 nan 0.000 0.479 33 A N 0.447 123.388 122.820 0.201 0.000 2.599 33 A HA 0.593 4.960 4.320 0.079 0.000 0.290 33 A C -1.243 176.600 177.584 0.432 0.000 1.101 33 A CA -0.705 51.562 52.037 0.384 0.000 0.674 33 A CB 2.044 21.336 19.000 0.487 0.000 1.277 33 A HN 0.508 nan 8.150 nan 0.000 0.419 34 T N 2.652 117.442 114.554 0.393 0.000 2.758 34 T HA 0.521 4.918 4.350 0.079 0.000 0.285 34 T C -0.310 174.485 174.700 0.157 0.000 0.981 34 T CA -0.303 61.949 62.100 0.253 0.000 0.965 34 T CB 0.517 69.458 68.868 0.121 0.000 0.927 34 T HN 0.466 nan 8.240 nan 0.000 0.448 35 M N 3.870 123.503 119.600 0.055 0.000 2.063 35 M HA 0.384 4.911 4.480 0.079 0.000 0.348 35 M C -0.838 175.424 176.300 -0.063 0.000 1.180 35 M CA -1.007 54.349 55.300 0.093 0.000 1.059 35 M CB -0.243 32.401 32.600 0.072 0.000 1.544 35 M HN 0.448 nan 8.290 nan 0.000 0.447 36 F N 3.420 123.376 119.950 0.010 0.000 2.406 36 F HA 0.271 4.809 4.527 0.018 0.000 0.358 36 F C 0.572 176.404 175.800 0.053 0.000 1.161 36 F CA -0.374 57.603 58.000 -0.038 0.000 1.185 36 F CB 0.033 38.866 39.000 -0.279 0.000 1.421 36 F HN 0.465 nan 8.300 nan 0.000 0.576 37 N N 2.708 121.524 118.700 0.194 0.000 2.529 37 N HA 0.140 4.927 4.740 0.079 0.000 0.278 37 N C -0.153 175.499 175.510 0.237 0.000 1.146 37 N CA -0.353 52.822 53.050 0.209 0.000 0.980 37 N CB 0.724 39.288 38.487 0.128 0.000 1.124 37 N HN 0.528 nan 8.380 nan 0.000 0.458 38 Q N 0.051 119.983 119.800 0.220 0.000 2.314 38 Q HA 0.216 4.603 4.340 0.079 0.000 0.258 38 Q C 1.296 177.194 176.000 -0.170 0.000 0.954 38 Q CA -0.341 55.465 55.803 0.006 0.000 0.890 38 Q CB 0.830 29.458 28.738 -0.183 0.000 1.210 38 Q HN 0.796 nan 8.270 nan 0.000 0.410 39 G N 2.256 110.884 108.800 -0.286 0.000 2.469 39 G HA2 -0.353 3.655 3.960 0.079 0.000 0.219 39 G HA3 -0.353 3.655 3.960 0.079 0.000 0.219 39 G C 1.233 175.557 174.900 -0.961 0.000 1.150 39 G CA 1.206 46.028 45.100 -0.464 0.000 0.763 39 G HN 0.823 nan 8.290 nan 0.000 0.561 40 Q N -1.128 117.805 119.800 -1.446 0.000 2.170 40 Q HA -0.149 4.238 4.340 0.079 0.000 0.203 40 Q C 2.180 177.943 176.000 -0.395 0.000 0.976 40 Q CA 1.452 56.651 55.803 -1.007 0.000 0.858 40 Q CB -0.491 27.767 28.738 -0.800 0.000 0.907 40 Q HN 0.498 nan 8.270 nan 0.000 0.433 41 Y N 0.874 121.050 120.300 -0.208 0.000 2.337 41 Y HA 0.196 4.792 4.550 0.077 0.000 0.293 41 Y C 2.700 178.564 175.900 -0.059 0.000 1.123 41 Y CA 0.108 58.156 58.100 -0.088 0.000 1.201 41 Y CB -0.821 37.615 38.460 -0.041 0.000 1.011 41 Y HN 0.270 nan 8.280 nan 0.000 0.545 42 A N 0.396 123.255 122.820 0.065 0.000 1.908 42 A HA -0.137 4.231 4.320 0.079 0.000 0.218 42 A C 2.513 180.122 177.584 0.043 0.000 1.181 42 A CA 2.034 54.099 52.037 0.048 0.000 0.627 42 A CB -1.172 17.848 19.000 0.034 0.000 0.818 42 A HN 0.366 nan 8.150 nan 0.000 0.445 43 A N -0.808 122.025 122.820 0.021 0.000 1.933 43 A HA -0.218 4.150 4.320 0.079 0.000 0.218 43 A C 2.087 179.710 177.584 0.064 0.000 1.175 43 A CA 1.719 53.795 52.037 0.064 0.000 0.628 43 A CB -0.527 18.541 19.000 0.113 0.000 0.814 43 A HN 0.661 nan 8.150 nan 0.000 0.444 44 Q N -0.657 119.184 119.800 0.069 0.000 2.311 44 Q HA 0.029 4.417 4.340 0.079 0.000 0.203 44 Q C -0.197 175.839 176.000 0.060 0.000 0.954 44 Q CA 0.764 56.614 55.803 0.077 0.000 0.885 44 Q CB 0.165 28.973 28.738 0.117 0.000 0.963 44 Q HN 0.596 nan 8.270 nan 0.000 0.471 45 N N -0.026 118.708 118.700 0.057 0.000 2.664 45 N HA 0.110 4.898 4.740 0.079 0.000 0.287 45 N C -2.353 173.176 175.510 0.032 0.000 1.869 45 N CA -0.703 52.369 53.050 0.037 0.000 0.832 45 N CB 1.250 39.757 38.487 0.033 0.000 1.293 45 N HN 0.071 nan 8.380 nan 0.000 0.498 46 P HA -0.089 nan 4.420 nan 0.000 0.216 46 P C 1.295 178.605 177.300 0.016 0.000 1.150 46 P CA 1.211 64.327 63.100 0.027 0.000 0.837 46 P CB 0.395 32.111 31.700 0.027 0.000 0.786 47 S N -0.184 115.522 115.700 0.010 0.000 2.423 47 S HA -0.032 4.485 4.470 0.079 0.000 0.231 47 S C 1.986 176.583 174.600 -0.005 0.000 1.014 47 S CA 0.834 59.035 58.200 0.001 0.000 0.965 47 S CB -0.881 62.319 63.200 -0.001 0.000 0.785 47 S HN 0.147 nan 8.310 nan 0.000 0.495 48 L N 0.803 122.025 121.223 -0.002 0.000 2.240 48 L HA -0.017 4.371 4.340 0.079 0.000 0.211 48 L C 2.179 179.044 176.870 -0.008 0.000 1.106 48 L CA 0.482 55.316 54.840 -0.010 0.000 0.793 48 L CB -0.518 41.536 42.059 -0.009 0.000 0.927 48 L HN 0.193 nan 8.230 nan 0.000 0.446 49 V N -0.384 119.534 119.914 0.005 0.000 2.287 49 V HA -0.268 3.899 4.120 0.079 0.000 0.248 49 V C 2.693 178.782 176.094 -0.009 0.000 1.053 49 V CA 1.562 63.866 62.300 0.007 0.000 1.027 49 V CB -0.629 31.206 31.823 0.020 0.000 0.646 49 V HN 0.416 nan 8.190 nan 0.000 0.447 50 R N 0.202 120.697 120.500 -0.009 0.000 2.096 50 R HA -0.055 4.332 4.340 0.079 0.000 0.235 50 R C 2.384 178.664 176.300 -0.032 0.000 1.127 50 R CA 1.538 57.627 56.100 -0.018 0.000 0.968 50 R CB -1.194 29.099 30.300 -0.012 0.000 0.861 50 R HN 0.553 nan 8.270 nan 0.000 0.440 51 A N 1.112 123.913 122.820 -0.033 0.000 1.933 51 A HA -0.217 4.151 4.320 0.079 0.000 0.218 51 A C 2.145 179.691 177.584 -0.063 0.000 1.175 51 A CA 1.360 53.370 52.037 -0.045 0.000 0.628 51 A CB -0.355 18.620 19.000 -0.042 0.000 0.814 51 A HN 0.391 nan 8.150 nan 0.000 0.444 52 Q N -0.538 119.225 119.800 -0.061 0.000 2.050 52 Q HA -0.120 4.267 4.340 0.079 0.000 0.202 52 Q C 2.144 178.076 176.000 -0.114 0.000 0.980 52 Q CA 1.720 57.474 55.803 -0.082 0.000 0.840 52 Q CB -0.408 28.296 28.738 -0.057 0.000 0.898 52 Q HN 0.498 nan 8.270 nan 0.000 0.424 53 V N 1.657 121.515 119.914 -0.094 0.000 2.295 53 V HA -0.253 3.915 4.120 0.079 0.000 0.246 53 V C 1.440 177.461 176.094 -0.122 0.000 1.049 53 V CA 2.004 64.237 62.300 -0.113 0.000 1.024 53 V CB -0.491 31.293 31.823 -0.065 0.000 0.648 53 V HN 0.335 nan 8.190 nan 0.000 0.447 54 D N 0.278 120.625 120.400 -0.088 0.000 2.310 54 D HA -0.020 4.667 4.640 0.079 0.000 0.212 54 D C 1.904 178.147 176.300 -0.093 0.000 0.965 54 D CA 1.278 55.230 54.000 -0.079 0.000 0.879 54 D CB -0.088 40.679 40.800 -0.056 0.000 0.921 54 D HN 0.485 nan 8.370 nan 0.000 0.510 55 A N -0.366 122.386 122.820 -0.114 0.000 2.251 55 A HA 0.428 4.795 4.320 0.079 0.000 0.209 55 A C 1.716 179.199 177.584 -0.168 0.000 1.187 55 A CA 0.883 52.846 52.037 -0.122 0.000 0.823 55 A CB -0.031 18.899 19.000 -0.117 0.000 0.846 55 A HN 0.210 nan 8.150 nan 0.000 0.486 56 G N -1.529 107.137 108.800 -0.223 0.000 2.131 56 G HA2 -0.186 3.821 3.960 0.079 0.000 0.223 56 G HA3 -0.186 3.821 3.960 0.079 0.000 0.223 56 G C 0.047 174.578 174.900 -0.614 0.000 0.990 56 G CA 0.358 45.251 45.100 -0.345 0.000 0.671 56 G HN 0.236 nan 8.290 nan 0.000 0.521 57 M N -0.419 118.880 119.600 -0.502 0.000 2.368 57 M HA 0.569 5.096 4.480 0.079 0.000 0.311 57 M C 0.465 176.382 176.300 -0.638 0.000 1.168 57 M CA -0.971 53.999 55.300 -0.551 0.000 1.044 57 M CB 0.319 32.795 32.600 -0.207 0.000 1.506 57 M HN 0.215 nan 8.290 nan 0.000 0.475 58 W N 0.600 121.882 121.300 -0.030 0.000 2.570 58 W HA 0.636 5.350 4.660 0.091 0.000 0.337 58 W C -0.996 175.458 176.519 -0.107 0.000 1.067 58 W CA -0.690 56.616 57.345 -0.065 0.000 1.229 58 W CB 1.238 30.653 29.460 -0.075 0.000 1.355 58 W HN 0.226 nan 8.180 nan 0.000 0.555 59 V N 2.061 122.026 119.914 0.086 0.000 2.495 59 V HA 0.795 4.962 4.120 0.079 0.000 0.298 59 V C 0.105 176.139 176.094 -0.100 0.000 1.031 59 V CA -0.778 61.507 62.300 -0.026 0.000 0.871 59 V CB 0.947 32.770 31.823 -0.000 0.000 0.988 59 V HN 0.643 nan 8.190 nan 0.000 0.432 60 A N 3.430 126.096 122.820 -0.257 0.000 2.486 60 A HA 0.751 5.118 4.320 0.079 0.000 0.289 60 A C -0.733 176.816 177.584 -0.058 0.000 1.176 60 A CA -0.778 51.071 52.037 -0.314 0.000 0.757 60 A CB 1.626 20.018 19.000 -1.013 0.000 1.337 60 A HN 0.664 nan 8.150 nan 0.000 0.423 61 N N -0.009 118.788 118.700 0.162 0.000 2.434 61 N HA 0.262 5.050 4.740 0.079 0.000 0.272 61 N C -0.965 174.820 175.510 0.458 0.000 1.040 61 N CA 0.106 53.355 53.050 0.333 0.000 0.956 61 N CB 0.825 39.556 38.487 0.407 0.000 1.108 61 N HN 0.716 nan 8.380 nan 0.000 0.481 62 H N 2.394 121.598 119.070 0.223 0.000 2.549 62 H HA 0.221 4.819 4.556 0.071 0.000 0.253 62 H C -0.245 175.133 175.328 0.084 0.000 1.170 62 H CA 0.471 56.560 56.048 0.068 0.000 0.943 62 H CB -0.549 29.293 29.762 0.134 0.000 1.849 62 H HN 0.769 nan 8.280 nan 0.000 0.603 63 S N -1.744 114.120 115.700 0.274 0.000 3.914 63 S HA -0.285 4.232 4.470 0.079 0.000 0.674 63 S C 0.398 175.061 174.600 0.104 0.000 1.528 63 S CA 0.450 58.776 58.200 0.210 0.000 1.636 63 S CB -1.266 61.981 63.200 0.078 0.000 0.356 63 S HN 0.344 nan 8.310 nan 0.000 1.280 64 Y N 1.483 121.778 120.300 -0.009 0.000 2.269 64 Y HA 0.172 4.768 4.550 0.076 0.000 0.294 64 Y C 2.682 178.518 175.900 -0.106 0.000 1.120 64 Y CA 2.328 60.398 58.100 -0.051 0.000 1.159 64 Y CB 0.073 38.504 38.460 -0.049 0.000 1.024 64 Y HN 1.198 nan 8.280 nan 0.000 0.532 65 T N -4.167 110.411 114.554 0.041 0.000 3.111 65 T HA 0.141 4.538 4.350 0.079 0.000 0.284 65 T C 0.025 174.746 174.700 0.035 0.000 0.983 65 T CA 0.198 62.289 62.100 -0.016 0.000 0.900 65 T CB -0.404 68.511 68.868 0.078 0.000 1.132 65 T HN 0.453 nan 8.240 nan 0.000 0.531 66 H N 2.217 121.206 119.070 -0.135 0.000 2.819 66 H HA -0.079 4.527 4.556 0.083 0.000 0.315 66 H C -2.614 172.674 175.328 -0.067 0.000 1.242 66 H CA 0.880 56.808 56.048 -0.200 0.000 1.157 66 H CB -0.910 28.709 29.762 -0.237 0.000 1.451 66 H HN 0.451 nan 8.280 nan 0.000 0.430 67 P HA 0.137 nan 4.420 nan 0.000 0.276 67 P C 0.045 177.403 177.300 0.096 0.000 1.261 67 P CA -0.153 63.009 63.100 0.104 0.000 0.800 67 P CB 0.553 32.312 31.700 0.097 0.000 1.066 68 H N 1.559 120.739 119.070 0.184 0.000 3.232 68 H HA 0.122 4.727 4.556 0.081 0.000 0.254 68 H C 1.519 176.898 175.328 0.086 0.000 1.213 68 H CA 0.339 56.461 56.048 0.123 0.000 1.503 68 H CB 0.180 29.917 29.762 -0.042 0.000 1.563 68 H HN 0.325 nan 8.280 nan 0.000 0.490 69 M N 1.569 121.267 119.600 0.164 0.000 2.296 69 M HA -0.120 4.407 4.480 0.079 0.000 0.265 69 M C 2.182 178.545 176.300 0.105 0.000 1.064 69 M CA 1.459 56.833 55.300 0.123 0.000 1.109 69 M CB -0.225 32.456 32.600 0.134 0.000 1.396 69 M HN 0.478 nan 8.290 nan 0.000 0.430 70 T N -2.237 112.384 114.554 0.112 0.000 3.072 70 T HA -0.085 4.312 4.350 0.079 0.000 0.266 70 T C 1.431 176.165 174.700 0.056 0.000 1.127 70 T CA 0.751 62.896 62.100 0.075 0.000 1.107 70 T CB -0.215 68.693 68.868 0.067 0.000 0.910 70 T HN 0.491 nan 8.240 nan 0.000 0.513 71 Q N 0.282 120.123 119.800 0.068 0.000 2.403 71 Q HA 0.354 4.741 4.340 0.079 0.000 0.203 71 Q C 0.203 176.227 176.000 0.041 0.000 0.932 71 Q CA 0.045 55.873 55.803 0.042 0.000 0.945 71 Q CB 0.067 28.825 28.738 0.035 0.000 1.045 71 Q HN 0.548 nan 8.270 nan 0.000 0.511 72 L N -0.035 121.217 121.223 0.049 0.000 2.375 72 L HA 0.442 4.829 4.340 0.079 0.000 0.268 72 L C 0.816 177.702 176.870 0.027 0.000 1.058 72 L CA -0.958 53.905 54.840 0.038 0.000 0.803 72 L CB 0.750 42.835 42.059 0.043 0.000 1.212 72 L HN 0.013 nan 8.230 nan 0.000 0.451 73 G N -0.199 108.612 108.800 0.019 0.000 2.606 73 G HA2 0.064 4.072 3.960 0.079 0.000 0.252 73 G HA3 0.064 4.072 3.960 0.079 0.000 0.252 73 G C 0.377 175.285 174.900 0.013 0.000 1.206 73 G CA -0.250 44.858 45.100 0.014 0.000 0.861 73 G HN 0.819 nan 8.290 nan 0.000 0.561 74 Q N 0.324 120.130 119.800 0.011 0.000 2.096 74 Q HA -0.147 4.240 4.340 0.079 0.000 0.204 74 Q C 2.687 178.694 176.000 0.012 0.000 0.982 74 Q CA 1.965 57.774 55.803 0.011 0.000 0.850 74 Q CB -0.267 28.477 28.738 0.009 0.000 0.901 74 Q HN 0.636 nan 8.270 nan 0.000 0.422 75 A N 0.067 122.892 122.820 0.010 0.000 1.933 75 A HA -0.225 4.143 4.320 0.079 0.000 0.218 75 A C 1.904 179.489 177.584 0.001 0.000 1.175 75 A CA 1.562 53.604 52.037 0.009 0.000 0.628 75 A CB -0.397 18.606 19.000 0.005 0.000 0.814 75 A HN 0.425 nan 8.150 nan 0.000 0.444 76 Q N -0.665 119.135 119.800 0.001 0.000 2.123 76 Q HA 0.031 4.418 4.340 0.079 0.000 0.199 76 Q C 2.089 178.085 176.000 -0.006 0.000 0.966 76 Q CA 1.557 57.358 55.803 -0.003 0.000 0.845 76 Q CB -0.442 28.300 28.738 0.007 0.000 0.907 76 Q HN 0.735 nan 8.270 nan 0.000 0.439 77 M N 0.224 119.824 119.600 -0.001 0.000 2.117 77 M HA -0.191 4.337 4.480 0.079 0.000 0.262 77 M C 1.752 178.023 176.300 -0.049 0.000 1.065 77 M CA 1.426 56.718 55.300 -0.015 0.000 1.114 77 M CB -0.321 32.273 32.600 -0.009 0.000 1.361 77 M HN 0.223 nan 8.290 nan 0.000 0.408 78 D N 0.342 120.731 120.400 -0.018 0.000 2.117 78 D HA -0.135 4.553 4.640 0.079 0.000 0.197 78 D C 2.036 178.285 176.300 -0.085 0.000 0.987 78 D CA 2.000 56.002 54.000 0.004 0.000 0.829 78 D CB 0.094 40.947 40.800 0.089 0.000 0.961 78 D HN 0.391 nan 8.370 nan 0.000 0.460 79 S N 0.181 115.842 115.700 -0.065 0.000 2.383 79 S HA -0.114 4.404 4.470 0.079 0.000 0.227 79 S C 1.821 176.341 174.600 -0.133 0.000 1.026 79 S CA 0.656 58.794 58.200 -0.103 0.000 0.981 79 S CB -0.252 62.896 63.200 -0.087 0.000 0.818 79 S HN 0.205 nan 8.310 nan 0.000 0.472 80 E N 1.286 121.438 120.200 -0.079 0.000 2.085 80 E HA -0.056 4.342 4.350 0.079 0.000 0.194 80 E C 2.112 178.696 176.600 -0.027 0.000 0.994 80 E CA 1.300 57.694 56.400 -0.010 0.000 0.801 80 E CB -0.339 29.382 29.700 0.035 0.000 0.743 80 E HN 0.617 nan 8.360 nan 0.000 0.453 81 I N 1.162 121.634 120.570 -0.163 0.000 2.233 81 I HA -0.232 3.985 4.170 0.079 0.000 0.243 81 I C 2.726 178.598 176.117 -0.407 0.000 1.093 81 I CA 1.151 62.280 61.300 -0.285 0.000 1.380 81 I CB -0.250 37.463 38.000 -0.478 0.000 1.067 81 I HN 0.074 nan 8.210 nan 0.000 0.413 82 S N 1.137 116.477 115.700 -0.600 0.000 2.368 82 S HA -0.189 4.328 4.470 0.079 0.000 0.225 82 S C 2.116 176.584 174.600 -0.219 0.000 1.030 82 S CA 0.871 58.717 58.200 -0.591 0.000 0.999 82 S CB -0.537 62.389 63.200 -0.456 0.000 0.844 82 S HN 0.355 nan 8.310 nan 0.000 0.459 83 R N 0.720 121.125 120.500 -0.159 0.000 2.120 83 R HA -0.007 4.380 4.340 0.079 0.000 0.234 83 R C 2.413 178.795 176.300 0.138 0.000 1.123 83 R CA 1.701 57.741 56.100 -0.100 0.000 0.975 83 R CB -0.852 29.209 30.300 -0.399 0.000 0.866 83 R HN 0.490 nan 8.270 nan 0.000 0.446 84 T N 0.854 115.523 114.554 0.191 0.000 2.812 84 T HA -0.090 4.307 4.350 0.079 0.000 0.264 84 T C 1.752 176.515 174.700 0.105 0.000 1.042 84 T CA 0.764 62.992 62.100 0.213 0.000 1.140 84 T CB -0.029 68.955 68.868 0.195 0.000 0.870 84 T HN 0.153 nan 8.240 nan 0.000 0.445 85 Q N 1.361 121.177 119.800 0.027 0.000 2.096 85 Q HA -0.139 4.249 4.340 0.079 0.000 0.204 85 Q C 2.383 178.412 176.000 0.049 0.000 0.982 85 Q CA 1.620 57.439 55.803 0.027 0.000 0.850 85 Q CB -0.393 28.334 28.738 -0.018 0.000 0.901 85 Q HN 0.651 nan 8.270 nan 0.000 0.422 86 Q N -0.261 119.564 119.800 0.042 0.000 2.079 86 Q HA -0.046 4.341 4.340 0.079 0.000 0.200 86 Q C 2.077 178.121 176.000 0.074 0.000 0.974 86 Q CA 1.279 57.113 55.803 0.051 0.000 0.840 86 Q CB -0.163 28.595 28.738 0.033 0.000 0.898 86 Q HN 0.384 nan 8.270 nan 0.000 0.430 87 A N 0.868 123.757 122.820 0.114 0.000 1.902 87 A HA -0.164 4.203 4.320 0.079 0.000 0.217 87 A C 2.040 179.672 177.584 0.080 0.000 1.181 87 A CA 1.133 53.244 52.037 0.123 0.000 0.623 87 A CB -0.596 18.518 19.000 0.190 0.000 0.818 87 A HN 0.288 nan 8.150 nan 0.000 0.443 88 I N -0.304 120.311 120.570 0.075 0.000 2.202 88 I HA -0.253 3.964 4.170 0.079 0.000 0.242 88 I C 2.990 179.137 176.117 0.050 0.000 1.091 88 I CA 1.060 62.395 61.300 0.058 0.000 1.368 88 I CB -0.378 37.657 38.000 0.059 0.000 1.058 88 I HN 0.348 nan 8.210 nan 0.000 0.410 89 A N 0.952 123.803 122.820 0.052 0.000 1.902 89 A HA -0.139 4.228 4.320 0.079 0.000 0.217 89 A C 2.423 180.031 177.584 0.040 0.000 1.181 89 A CA 1.911 53.975 52.037 0.045 0.000 0.623 89 A CB -1.470 17.558 19.000 0.047 0.000 0.818 89 A HN 0.474 nan 8.150 nan 0.000 0.443 90 G N -0.863 107.963 108.800 0.044 0.000 2.448 90 G HA2 0.073 4.080 3.960 0.079 0.000 0.219 90 G HA3 0.073 4.080 3.960 0.079 0.000 0.219 90 G C 1.426 176.347 174.900 0.036 0.000 1.127 90 G CA 1.148 46.272 45.100 0.040 0.000 0.766 90 G HN 0.848 nan 8.290 nan 0.000 0.552 91 A N -0.598 122.244 122.820 0.037 0.000 2.218 91 A HA 0.488 4.855 4.320 0.079 0.000 0.209 91 A C 1.918 179.516 177.584 0.023 0.000 1.168 91 A CA 1.247 53.303 52.037 0.031 0.000 0.804 91 A CB -0.253 18.768 19.000 0.034 0.000 0.834 91 A HN 1.539 nan 8.150 nan 0.000 0.482 92 G N -2.114 106.700 108.800 0.023 0.000 2.131 92 G HA2 -0.108 3.900 3.960 0.079 0.000 0.223 92 G HA3 -0.108 3.900 3.960 0.079 0.000 0.223 92 G C 0.942 175.851 174.900 0.015 0.000 0.990 92 G CA 0.255 45.366 45.100 0.017 0.000 0.671 92 G HN 1.277 nan 8.290 nan 0.000 0.521 93 G N -0.101 108.712 108.800 0.021 0.000 3.088 93 G HA2 0.585 4.593 3.960 0.079 0.000 0.212 93 G HA3 0.585 4.593 3.960 0.079 0.000 0.212 93 G C 1.320 176.239 174.900 0.031 0.000 1.173 93 G CA 1.393 46.505 45.100 0.020 0.000 0.779 93 G HN 2.039 nan 8.290 nan 0.000 0.540 94 G N -0.668 108.153 108.800 0.035 0.000 2.828 94 G HA2 -0.102 3.905 3.960 0.079 0.000 0.463 94 G HA3 -0.102 3.905 3.960 0.079 0.000 0.463 94 G C -0.273 174.656 174.900 0.047 0.000 1.394 94 G CA -0.339 44.787 45.100 0.043 0.000 0.862 94 G HN 0.569 nan 8.290 nan 0.000 0.540 95 T N 3.624 118.208 114.554 0.051 0.000 2.738 95 T HA 0.558 4.955 4.350 0.079 0.000 0.298 95 T C -1.943 172.794 174.700 0.061 0.000 0.962 95 T CA -0.408 61.727 62.100 0.058 0.000 0.972 95 T CB 1.357 70.261 68.868 0.059 0.000 0.928 95 T HN 0.531 nan 8.240 nan 0.000 0.474 96 P HA 0.182 nan 4.420 nan 0.000 0.267 96 P C 0.403 177.748 177.300 0.075 0.000 1.200 96 P CA -0.215 62.922 63.100 0.062 0.000 0.772 96 P CB 0.746 32.490 31.700 0.074 0.000 0.855 97 K N 0.893 121.328 120.400 0.059 0.000 2.374 97 K HA 0.251 4.618 4.320 0.079 0.000 0.202 97 K C 0.110 176.768 176.600 0.098 0.000 1.040 97 K CA 0.109 56.436 56.287 0.066 0.000 1.085 97 K CB 0.239 32.758 32.500 0.031 0.000 0.873 97 K HN 0.350 nan 8.250 nan 0.000 0.539 98 L N 0.696 121.988 121.223 0.115 0.000 2.362 98 L HA 0.524 4.912 4.340 0.079 0.000 0.271 98 L C -1.088 176.009 176.870 0.379 0.000 1.002 98 L CA -1.202 53.764 54.840 0.211 0.000 0.818 98 L CB 1.444 43.592 42.059 0.147 0.000 1.298 98 L HN -0.137 nan 8.230 nan 0.000 0.420 99 F N 2.682 122.807 119.950 0.292 0.000 2.557 99 F HA 0.547 5.104 4.527 0.050 0.000 0.316 99 F C -0.591 175.378 175.800 0.282 0.000 1.141 99 F CA -0.671 57.512 58.000 0.305 0.000 0.922 99 F CB 1.585 40.686 39.000 0.168 0.000 1.194 99 F HN 0.384 nan 8.300 nan 0.000 0.443 100 R N 7.222 127.411 120.500 -0.518 0.000 2.343 100 R HA 0.557 4.944 4.340 0.079 0.000 0.320 100 R C -2.901 172.853 176.300 -0.911 0.000 0.956 100 R CA -2.055 53.636 56.100 -0.682 0.000 0.836 100 R CB 1.476 31.233 30.300 -0.905 0.000 1.151 100 R HN 0.342 nan 8.270 nan 0.000 0.450 101 P HA 0.149 nan 4.420 nan 0.000 0.271 101 P C -2.533 174.605 177.300 -0.270 0.000 1.216 101 P CA -1.358 61.506 63.100 -0.394 0.000 0.771 101 P CB 0.450 32.135 31.700 -0.026 0.000 0.864 102 P HA -0.085 nan 4.420 nan 0.000 0.264 102 P C -0.443 176.633 177.300 -0.374 0.000 1.183 102 P CA 0.736 63.330 63.100 -0.844 0.000 0.763 102 P CB -0.243 30.686 31.700 -1.284 0.000 0.807 103 Y N 1.371 121.617 120.300 -0.090 0.000 4.881 103 Y HA -0.256 4.343 4.550 0.082 0.000 0.241 103 Y C 1.647 177.634 175.900 0.145 0.000 0.985 103 Y CA 1.368 59.486 58.100 0.031 0.000 1.976 103 Y CB -2.697 35.754 38.460 -0.015 0.000 1.528 103 Y HN 0.726 nan 8.280 nan 0.000 0.581 104 G N -0.147 108.786 108.800 0.221 0.000 2.166 104 G HA2 -0.352 3.655 3.960 0.079 0.000 0.260 104 G HA3 -0.352 3.655 3.960 0.079 0.000 0.260 104 G C 0.022 174.916 174.900 -0.009 0.000 0.986 104 G CA 0.491 45.592 45.100 0.002 0.000 0.683 104 G HN 0.573 nan 8.290 nan 0.000 0.527 105 E N 0.504 120.761 120.200 0.094 0.000 2.194 105 E HA 0.541 4.939 4.350 0.079 0.000 0.284 105 E C 0.253 176.902 176.600 0.082 0.000 1.035 105 E CA 0.305 56.765 56.400 0.099 0.000 0.836 105 E CB 1.341 31.146 29.700 0.174 0.000 1.070 105 E HN 0.158 nan 8.360 nan 0.000 0.401 106 T N 2.664 117.249 114.554 0.052 0.000 2.864 106 T HA 0.529 4.927 4.350 0.079 0.000 0.299 106 T C -1.566 173.159 174.700 0.043 0.000 1.166 106 T CA -0.782 61.355 62.100 0.062 0.000 1.007 106 T CB 1.132 70.031 68.868 0.051 0.000 1.219 106 T HN 0.646 nan 8.240 nan 0.000 0.506 107 N N 0.408 119.134 118.700 0.044 0.000 3.106 107 N HA 0.557 5.344 4.740 0.079 0.000 0.253 107 N C 0.785 176.310 175.510 0.025 0.000 1.506 107 N CA -0.162 52.905 53.050 0.028 0.000 0.876 107 N CB 0.586 39.089 38.487 0.027 0.000 1.452 107 N HN 0.626 nan 8.380 nan 0.000 0.542 108 A N -0.285 122.544 122.820 0.015 0.000 1.972 108 A HA -0.068 4.300 4.320 0.079 0.000 0.219 108 A C 1.672 179.262 177.584 0.011 0.000 1.169 108 A CA 2.281 54.325 52.037 0.011 0.000 0.635 108 A CB -1.465 17.538 19.000 0.006 0.000 0.810 108 A HN 0.772 nan 8.150 nan 0.000 0.446 109 T N 0.142 114.703 114.554 0.012 0.000 2.708 109 T HA -0.151 4.247 4.350 0.079 0.000 0.266 109 T C 1.827 176.532 174.700 0.010 0.000 1.037 109 T CA 1.532 63.638 62.100 0.010 0.000 1.146 109 T CB -0.394 68.481 68.868 0.012 0.000 0.865 109 T HN 0.300 nan 8.240 nan 0.000 0.435 110 L N 1.532 122.766 121.223 0.020 0.000 2.042 110 L HA -0.071 4.316 4.340 0.079 0.000 0.210 110 L C 2.474 179.347 176.870 0.004 0.000 1.076 110 L CA 1.699 56.549 54.840 0.016 0.000 0.749 110 L CB -0.509 41.589 42.059 0.065 0.000 0.893 110 L HN 0.051 nan 8.230 nan 0.000 0.432 111 R N -0.332 120.181 120.500 0.023 0.000 2.105 111 R HA -0.139 4.249 4.340 0.079 0.000 0.239 111 R C 2.399 178.701 176.300 0.004 0.000 1.135 111 R CA 1.545 57.657 56.100 0.021 0.000 0.967 111 R CB -1.190 29.123 30.300 0.022 0.000 0.861 111 R HN 0.708 nan 8.270 nan 0.000 0.442 112 S N 0.431 116.131 115.700 -0.001 0.000 2.368 112 S HA -0.092 4.426 4.470 0.079 0.000 0.225 112 S C 2.251 176.845 174.600 -0.010 0.000 1.030 112 S CA 1.410 59.605 58.200 -0.008 0.000 0.999 112 S CB -0.673 62.522 63.200 -0.008 0.000 0.844 112 S HN 0.053 nan 8.310 nan 0.000 0.459 113 V N 2.492 122.403 119.914 -0.004 0.000 2.358 113 V HA -0.152 4.015 4.120 0.079 0.000 0.246 113 V C 2.739 178.861 176.094 0.046 0.000 1.047 113 V CA 2.101 64.418 62.300 0.029 0.000 1.035 113 V CB -1.025 30.802 31.823 0.006 0.000 0.658 113 V HN 0.531 nan 8.190 nan 0.000 0.452 114 E N 0.663 120.833 120.200 -0.049 0.000 2.070 114 E HA -0.263 4.134 4.350 0.079 0.000 0.197 114 E C 2.324 178.940 176.600 0.026 0.000 1.004 114 E CA 1.556 57.925 56.400 -0.052 0.000 0.805 114 E CB -0.416 29.266 29.700 -0.030 0.000 0.744 114 E HN 0.605 nan 8.360 nan 0.000 0.451 115 A N 1.638 124.462 122.820 0.007 0.000 1.902 115 A HA -0.251 4.117 4.320 0.079 0.000 0.217 115 A C 2.079 179.635 177.584 -0.047 0.000 1.181 115 A CA 1.756 53.788 52.037 -0.007 0.000 0.623 115 A CB -0.467 18.524 19.000 -0.014 0.000 0.818 115 A HN 0.132 nan 8.150 nan 0.000 0.443 116 K N -1.651 118.695 120.400 -0.090 0.000 2.103 116 K HA -0.190 4.178 4.320 0.079 0.000 0.207 116 K C 1.013 177.377 176.600 -0.395 0.000 1.048 116 K CA 1.785 57.920 56.287 -0.254 0.000 0.930 116 K CB -0.295 32.011 32.500 -0.323 0.000 0.716 116 K HN 0.542 nan 8.250 nan 0.000 0.444 117 Y N -0.109 120.164 120.300 -0.044 0.000 2.468 117 Y HA 0.236 4.829 4.550 0.072 0.000 0.268 117 Y C 1.061 176.952 175.900 -0.014 0.000 1.177 117 Y CA 0.327 58.407 58.100 -0.034 0.000 1.265 117 Y CB 0.760 39.188 38.460 -0.053 0.000 1.103 117 Y HN 0.328 nan 8.280 nan 0.000 0.522 118 G N 1.047 109.879 108.800 0.053 0.000 2.221 118 G HA2 -0.296 3.711 3.960 0.079 0.000 0.265 118 G HA3 -0.296 3.711 3.960 0.079 0.000 0.265 118 G C -0.276 174.671 174.900 0.078 0.000 1.041 118 G CA 0.022 45.151 45.100 0.049 0.000 0.807 118 G HN 0.303 nan 8.290 nan 0.000 0.502 119 L N 0.557 121.838 121.223 0.097 0.000 2.295 119 L HA 0.522 4.909 4.340 0.079 0.000 0.285 119 L C 0.594 177.541 176.870 0.128 0.000 1.035 119 L CA -0.732 54.186 54.840 0.129 0.000 0.806 119 L CB 1.840 43.989 42.059 0.150 0.000 1.214 119 L HN 0.089 nan 8.230 nan 0.000 0.426 120 T N 2.024 116.662 114.554 0.139 0.000 2.771 120 T HA 0.128 4.525 4.350 0.079 0.000 0.291 120 T C -0.059 174.754 174.700 0.187 0.000 0.954 120 T CA -0.379 61.796 62.100 0.125 0.000 1.045 120 T CB 1.020 69.938 68.868 0.083 0.000 0.917 120 T HN 0.500 nan 8.240 nan 0.000 0.484 121 E N 2.526 122.826 120.200 0.167 0.000 2.360 121 E HA 0.309 4.707 4.350 0.079 0.000 0.269 121 E C -1.135 175.515 176.600 0.083 0.000 1.022 121 E CA -0.382 56.128 56.400 0.183 0.000 0.887 121 E CB 0.516 30.302 29.700 0.143 0.000 0.990 121 E HN 0.291 nan 8.360 nan 0.000 0.426 122 V N 7.129 127.064 119.914 0.035 0.000 2.447 122 V HA 0.234 4.401 4.120 0.079 0.000 0.292 122 V C 0.453 176.438 176.094 -0.182 0.000 1.021 122 V CA -0.432 61.845 62.300 -0.039 0.000 0.850 122 V CB 0.978 32.843 31.823 0.071 0.000 1.005 122 V HN 0.707 nan 8.190 nan 0.000 0.426 123 I N 2.998 123.436 120.570 -0.219 0.000 6.622 123 I HA 0.528 4.745 4.170 0.079 0.000 0.221 123 I C 0.127 176.145 176.117 -0.165 0.000 0.836 123 I CA -0.081 60.960 61.300 -0.431 0.000 1.756 123 I CB 0.561 38.121 38.000 -0.732 0.000 1.344 123 I HN 0.725 nan 8.210 nan 0.000 0.460 124 W N -1.400 119.829 121.300 -0.118 0.000 3.057 124 W HA 0.406 5.109 4.660 0.071 0.000 0.328 124 W C -0.754 175.731 176.519 -0.056 0.000 1.232 124 W CA -0.678 56.605 57.345 -0.104 0.000 1.187 124 W CB 0.114 29.498 29.460 -0.126 0.000 1.417 124 W HN 0.078 nan 8.180 nan 0.000 0.569 125 D N 0.251 120.780 120.400 0.215 0.000 2.323 125 D HA 0.088 4.775 4.640 0.079 0.000 0.218 125 D C -0.166 176.274 176.300 0.235 0.000 0.973 125 D CA 1.056 55.139 54.000 0.140 0.000 0.890 125 D CB 1.180 42.027 40.800 0.079 0.000 1.011 125 D HN 0.051 nan 8.370 nan 0.000 0.499 126 V N 1.542 121.616 119.914 0.267 0.000 2.588 126 V HA 0.172 4.339 4.120 0.079 0.000 0.304 126 V C -0.816 175.330 176.094 0.088 0.000 1.042 126 V CA -0.968 61.440 62.300 0.180 0.000 0.877 126 V CB 2.517 34.382 31.823 0.071 0.000 0.996 126 V HN -0.098 nan 8.190 nan 0.000 0.425 127 D N 2.555 122.979 120.400 0.040 0.000 2.317 127 D HA 0.230 4.918 4.640 0.079 0.000 0.234 127 D C 1.247 177.511 176.300 -0.061 0.000 1.112 127 D CA 0.117 54.017 54.000 -0.167 0.000 0.840 127 D CB 1.986 42.768 40.800 -0.030 0.000 1.078 127 D HN 0.561 nan 8.370 nan 0.000 0.486 128 S N 3.264 118.906 115.700 -0.096 0.000 2.474 128 S HA -0.162 4.355 4.470 0.079 0.000 0.235 128 S C 0.888 175.433 174.600 -0.092 0.000 0.997 128 S CA 0.372 58.527 58.200 -0.075 0.000 0.949 128 S CB -0.262 62.885 63.200 -0.088 0.000 0.766 128 S HN 0.641 nan 8.310 nan 0.000 0.517 129 Q N 0.541 120.287 119.800 -0.089 0.000 2.481 129 Q HA -0.203 4.184 4.340 0.079 0.000 0.258 129 Q C 0.369 176.090 176.000 -0.466 0.000 0.961 129 Q CA 1.229 56.805 55.803 -0.378 0.000 1.121 129 Q CB -2.157 26.386 28.738 -0.325 0.000 1.503 129 Q HN 0.981 nan 8.270 nan 0.000 0.544 130 D N -0.527 119.746 120.400 -0.212 0.000 2.264 130 D HA -0.166 4.521 4.640 0.079 0.000 0.208 130 D C 1.697 177.801 176.300 -0.326 0.000 0.966 130 D CA 1.370 55.238 54.000 -0.221 0.000 0.864 130 D CB -0.938 39.779 40.800 -0.139 0.000 0.933 130 D HN 0.689 nan 8.370 nan 0.000 0.499 131 W N 0.727 121.833 121.300 -0.323 0.000 2.595 131 W HA 0.132 4.843 4.660 0.086 0.000 0.257 131 W C 0.376 176.893 176.519 -0.003 0.000 1.267 131 W CA 0.104 57.272 57.345 -0.295 0.000 1.300 131 W CB -0.961 28.196 29.460 -0.506 0.000 1.120 131 W HN -0.091 nan 8.180 nan 0.000 0.618 132 N N 1.363 119.522 118.700 -0.902 0.000 2.467 132 N HA 0.047 4.835 4.740 0.079 0.000 0.278 132 N C -0.412 174.848 175.510 -0.416 0.000 1.306 132 N CA 0.123 52.655 53.050 -0.864 0.000 0.905 132 N CB -0.977 36.559 38.487 -1.586 0.000 1.236 132 N HN 0.147 nan 8.380 nan 0.000 0.509 133 N N -1.123 117.439 118.700 -0.231 0.000 2.782 133 N HA -0.214 4.574 4.740 0.079 0.000 0.251 133 N C -0.526 174.898 175.510 -0.143 0.000 1.101 133 N CA 0.634 53.608 53.050 -0.126 0.000 0.764 133 N CB -1.218 37.223 38.487 -0.076 0.000 1.122 133 N HN 0.405 nan 8.380 nan 0.000 0.561 134 A N 0.740 123.440 122.820 -0.199 0.000 2.565 134 A HA 0.370 4.737 4.320 0.079 0.000 0.237 134 A C 1.012 178.535 177.584 -0.102 0.000 1.053 134 A CA 0.552 52.496 52.037 -0.154 0.000 0.755 134 A CB 0.204 19.100 19.000 -0.172 0.000 0.980 134 A HN 0.580 nan 8.150 nan 0.000 0.506 135 S N 2.175 117.830 115.700 -0.076 0.000 2.589 135 S HA 0.162 4.679 4.470 0.079 0.000 0.265 135 S C 1.212 175.782 174.600 -0.049 0.000 1.342 135 S CA 0.265 58.433 58.200 -0.053 0.000 1.005 135 S CB 0.390 63.565 63.200 -0.041 0.000 0.909 135 S HN 0.718 nan 8.310 nan 0.000 0.555 136 T N 1.415 115.947 114.554 -0.036 0.000 2.699 136 T HA -0.142 4.256 4.350 0.079 0.000 0.268 136 T C 1.175 175.860 174.700 -0.026 0.000 1.036 136 T CA 1.945 64.028 62.100 -0.028 0.000 1.147 136 T CB -0.702 68.154 68.868 -0.019 0.000 0.862 136 T HN 0.678 nan 8.240 nan 0.000 0.446 137 D N 1.170 121.556 120.400 -0.025 0.000 2.104 137 D HA -0.049 4.638 4.640 0.079 0.000 0.194 137 D C 2.380 178.664 176.300 -0.026 0.000 0.994 137 D CA 1.389 55.376 54.000 -0.022 0.000 0.830 137 D CB -0.535 40.253 40.800 -0.020 0.000 0.959 137 D HN 0.421 nan 8.370 nan 0.000 0.452 138 A N 0.523 123.322 122.820 -0.035 0.000 1.902 138 A HA -0.135 4.232 4.320 0.079 0.000 0.217 138 A C 2.412 179.971 177.584 -0.042 0.000 1.181 138 A CA 0.936 52.949 52.037 -0.041 0.000 0.623 138 A CB -0.696 18.270 19.000 -0.056 0.000 0.818 138 A HN 0.212 nan 8.150 nan 0.000 0.443 139 I N -0.440 120.103 120.570 -0.046 0.000 2.179 139 I HA -0.217 4.001 4.170 0.079 0.000 0.242 139 I C 2.339 178.439 176.117 -0.028 0.000 1.088 139 I CA 1.162 62.436 61.300 -0.044 0.000 1.357 139 I CB -0.362 37.612 38.000 -0.043 0.000 1.051 139 I HN 0.151 nan 8.210 nan 0.000 0.409 140 V N 0.371 120.273 119.914 -0.020 0.000 2.332 140 V HA -0.330 3.838 4.120 0.079 0.000 0.248 140 V C 2.481 178.568 176.094 -0.012 0.000 1.055 140 V CA 2.070 64.364 62.300 -0.011 0.000 1.038 140 V CB -0.708 31.111 31.823 -0.008 0.000 0.651 140 V HN 0.436 nan 8.190 nan 0.000 0.450 141 Q N 0.307 120.098 119.800 -0.015 0.000 2.096 141 Q HA -0.178 4.209 4.340 0.079 0.000 0.204 141 Q C 2.164 178.158 176.000 -0.011 0.000 0.982 141 Q CA 2.196 57.992 55.803 -0.012 0.000 0.850 141 Q CB -0.549 28.180 28.738 -0.015 0.000 0.901 141 Q HN 0.624 nan 8.270 nan 0.000 0.422 142 A N -0.715 122.095 122.820 -0.017 0.000 1.902 142 A HA -0.144 4.223 4.320 0.079 0.000 0.217 142 A C 2.259 179.836 177.584 -0.012 0.000 1.181 142 A CA 1.621 53.649 52.037 -0.015 0.000 0.623 142 A CB -0.880 18.103 19.000 -0.028 0.000 0.818 142 A HN 0.284 nan 8.150 nan 0.000 0.443 143 V N 1.060 120.964 119.914 -0.016 0.000 2.392 143 V HA -0.251 3.916 4.120 0.079 0.000 0.249 143 V C 2.940 179.032 176.094 -0.003 0.000 1.059 143 V CA 2.334 64.627 62.300 -0.011 0.000 1.051 143 V CB -0.909 30.909 31.823 -0.009 0.000 0.658 143 V HN 0.839 nan 8.190 nan 0.000 0.455 144 S N 0.284 115.982 115.700 -0.003 0.000 2.474 144 S HA -0.167 4.351 4.470 0.079 0.000 0.235 144 S C 1.907 176.508 174.600 0.002 0.000 0.997 144 S CA 0.980 59.180 58.200 -0.001 0.000 0.949 144 S CB -0.466 62.732 63.200 -0.002 0.000 0.766 144 S HN 0.629 nan 8.310 nan 0.000 0.517 145 R N 0.191 120.694 120.500 0.005 0.000 2.275 145 R HA 0.301 4.688 4.340 0.079 0.000 0.199 145 R C 0.056 176.365 176.300 0.014 0.000 0.989 145 R CA 0.061 56.167 56.100 0.010 0.000 1.016 145 R CB -0.286 30.023 30.300 0.015 0.000 0.918 145 R HN 0.429 nan 8.270 nan 0.000 0.473 146 L N 0.739 121.970 121.223 0.012 0.000 2.380 146 L HA 0.197 4.585 4.340 0.079 0.000 0.273 146 L C 0.914 177.792 176.870 0.014 0.000 1.138 146 L CA -0.333 54.517 54.840 0.017 0.000 0.832 146 L CB 1.031 43.100 42.059 0.016 0.000 1.124 146 L HN 0.055 nan 8.230 nan 0.000 0.454 147 G N 1.359 110.169 108.800 0.017 0.000 2.667 147 G HA2 0.208 4.216 3.960 0.079 0.000 0.310 147 G HA3 0.208 4.216 3.960 0.079 0.000 0.310 147 G C -0.720 174.192 174.900 0.021 0.000 1.259 147 G CA -0.760 44.348 45.100 0.014 0.000 1.019 147 G HN 0.596 nan 8.290 nan 0.000 0.496 148 N N -0.577 118.134 118.700 0.019 0.000 2.357 148 N HA 0.350 5.138 4.740 0.079 0.000 0.257 148 N C 1.362 176.901 175.510 0.048 0.000 1.250 148 N CA 2.090 55.161 53.050 0.036 0.000 0.862 148 N CB 0.534 39.040 38.487 0.031 0.000 1.066 148 N HN 1.357 nan 8.380 nan 0.000 0.468 149 G N 1.811 110.653 108.800 0.070 0.000 2.241 149 G HA2 -0.261 3.747 3.960 0.079 0.000 0.244 149 G HA3 -0.261 3.747 3.960 0.079 0.000 0.244 149 G C -0.089 174.836 174.900 0.041 0.000 0.998 149 G CA 0.173 45.305 45.100 0.053 0.000 0.621 149 G HN 0.659 nan 8.290 nan 0.000 0.519 150 Q N -0.037 119.788 119.800 0.042 0.000 2.260 150 Q HA 0.616 5.003 4.340 0.079 0.000 0.242 150 Q C -0.331 175.695 176.000 0.044 0.000 0.932 150 Q CA -0.420 55.406 55.803 0.039 0.000 0.891 150 Q CB 2.429 31.189 28.738 0.036 0.000 1.222 150 Q HN 0.193 nan 8.270 nan 0.000 0.453 151 V N 2.619 122.563 119.914 0.051 0.000 2.495 151 V HA 0.474 4.642 4.120 0.079 0.000 0.298 151 V C -0.524 175.608 176.094 0.063 0.000 1.031 151 V CA -0.694 61.638 62.300 0.054 0.000 0.871 151 V CB 1.687 33.550 31.823 0.066 0.000 0.988 151 V HN 0.647 nan 8.190 nan 0.000 0.432 152 I N 4.838 125.405 120.570 -0.005 0.000 2.474 152 I HA 0.527 4.744 4.170 0.079 0.000 0.294 152 I C -0.826 175.178 176.117 -0.187 0.000 1.005 152 I CA -0.987 60.275 61.300 -0.063 0.000 1.113 152 I CB 1.707 39.652 38.000 -0.092 0.000 1.289 152 I HN 0.615 nan 8.210 nan 0.000 0.436 153 L N 8.721 129.768 121.223 -0.293 0.000 2.315 153 L HA 0.480 4.868 4.340 0.079 0.000 0.283 153 L C -0.883 175.725 176.870 -0.438 0.000 1.089 153 L CA 0.685 55.215 54.840 -0.518 0.000 0.833 153 L CB 0.448 41.905 42.059 -1.002 0.000 1.170 153 L HN 0.669 nan 8.230 nan 0.000 0.442 154 M N 3.375 122.663 119.600 -0.520 0.000 2.719 154 M HA 0.484 5.011 4.480 0.079 0.000 0.291 154 M C -1.192 174.822 176.300 -0.477 0.000 1.264 154 M CA -0.795 54.282 55.300 -0.372 0.000 0.811 154 M CB 2.263 34.609 32.600 -0.424 0.000 1.756 154 M HN 0.558 nan 8.290 nan 0.000 0.464 155 H N -1.070 117.946 119.070 -0.089 0.000 2.731 155 H HA 0.200 4.808 4.556 0.086 0.000 0.368 155 H C -0.448 174.875 175.328 -0.008 0.000 1.168 155 H CA -0.544 55.441 56.048 -0.104 0.000 1.181 155 H CB 1.365 30.888 29.762 -0.398 0.000 1.743 155 H HN 0.744 nan 8.280 nan 0.000 0.547 156 D N 0.641 121.123 120.400 0.137 0.000 2.224 156 D HA -0.124 4.563 4.640 0.079 0.000 0.205 156 D C 1.200 177.532 176.300 0.053 0.000 0.965 156 D CA 1.097 55.149 54.000 0.087 0.000 0.852 156 D CB 0.222 41.107 40.800 0.142 0.000 0.947 156 D HN 0.687 nan 8.370 nan 0.000 0.494 157 W N -0.119 121.234 121.300 0.089 0.000 2.683 157 W HA 0.321 5.028 4.660 0.077 0.000 0.267 157 W C -1.767 174.771 176.519 0.032 0.000 1.243 157 W CA -0.568 56.794 57.345 0.029 0.000 1.380 157 W CB -1.932 27.531 29.460 0.005 0.000 1.063 157 W HN -0.104 nan 8.180 nan 0.000 0.599 158 P HA 0.114 nan 4.420 nan 0.000 0.264 158 P C 1.018 178.289 177.300 -0.049 0.000 1.193 158 P CA 1.079 64.007 63.100 -0.286 0.000 0.763 158 P CB 1.326 32.672 31.700 -0.590 0.000 0.810 159 A N 3.956 126.803 122.820 0.045 0.000 1.940 159 A HA -0.231 4.136 4.320 0.079 0.000 0.219 159 A C 1.849 179.427 177.584 -0.010 0.000 1.176 159 A CA 1.651 53.702 52.037 0.024 0.000 0.631 159 A CB -0.895 18.130 19.000 0.043 0.000 0.814 159 A HN 0.488 nan 8.150 nan 0.000 0.446 160 N N -0.381 118.303 118.700 -0.026 0.000 2.331 160 N HA -0.073 4.715 4.740 0.079 0.000 0.180 160 N C 1.623 177.114 175.510 -0.032 0.000 1.019 160 N CA 1.642 54.673 53.050 -0.031 0.000 0.881 160 N CB -0.667 37.794 38.487 -0.043 0.000 0.972 160 N HN 0.503 nan 8.380 nan 0.000 0.435 161 T N 1.553 116.080 114.554 -0.044 0.000 2.737 161 T HA -0.085 4.313 4.350 0.079 0.000 0.265 161 T C 1.961 176.667 174.700 0.009 0.000 1.038 161 T CA 0.547 62.646 62.100 -0.002 0.000 1.144 161 T CB -0.367 68.506 68.868 0.007 0.000 0.866 161 T HN 0.083 nan 8.240 nan 0.000 0.434 162 L N 1.637 122.844 121.223 -0.026 0.000 2.013 162 L HA -0.050 4.338 4.340 0.079 0.000 0.212 162 L C 2.595 179.453 176.870 -0.020 0.000 1.073 162 L CA 2.065 56.882 54.840 -0.039 0.000 0.753 162 L CB -1.011 41.022 42.059 -0.043 0.000 0.890 162 L HN 0.243 nan 8.230 nan 0.000 0.432 163 A N -0.784 122.027 122.820 -0.014 0.000 1.972 163 A HA -0.047 4.320 4.320 0.079 0.000 0.219 163 A C 2.362 179.943 177.584 -0.005 0.000 1.169 163 A CA 1.560 53.591 52.037 -0.010 0.000 0.635 163 A CB -1.029 17.965 19.000 -0.010 0.000 0.810 163 A HN 0.581 nan 8.150 nan 0.000 0.446 164 A N -0.257 122.564 122.820 0.001 0.000 2.119 164 A HA 0.103 4.471 4.320 0.079 0.000 0.216 164 A C 1.946 179.542 177.584 0.021 0.000 1.152 164 A CA 0.889 52.931 52.037 0.009 0.000 0.708 164 A CB -0.548 18.459 19.000 0.011 0.000 0.805 164 A HN 0.505 nan 8.150 nan 0.000 0.460 165 I N 0.238 120.822 120.570 0.024 0.000 2.118 165 I HA -0.217 4.001 4.170 0.079 0.000 0.241 165 I C -0.478 175.653 176.117 0.024 0.000 1.070 165 I CA 1.665 62.986 61.300 0.035 0.000 1.327 165 I CB -1.437 36.573 38.000 0.016 0.000 1.034 165 I HN 0.195 nan 8.210 nan 0.000 0.405 166 P HA -0.163 nan 4.420 nan 0.000 0.216 166 P C 1.505 178.810 177.300 0.009 0.000 1.153 166 P CA 1.648 64.752 63.100 0.007 0.000 0.858 166 P CB -0.087 31.614 31.700 0.001 0.000 0.789 167 R N -1.112 119.393 120.500 0.008 0.000 2.115 167 R HA 0.029 4.416 4.340 0.079 0.000 0.226 167 R C 2.383 178.689 176.300 0.010 0.000 1.100 167 R CA 0.844 56.947 56.100 0.006 0.000 0.980 167 R CB -0.779 29.523 30.300 0.002 0.000 0.875 167 R HN 0.223 nan 8.270 nan 0.000 0.445 168 I N 0.711 121.292 120.570 0.018 0.000 2.163 168 I HA -0.317 3.901 4.170 0.079 0.000 0.243 168 I C 2.574 178.707 176.117 0.026 0.000 1.085 168 I CA 1.477 62.792 61.300 0.025 0.000 1.347 168 I CB -0.392 37.635 38.000 0.045 0.000 1.044 168 I HN 0.206 nan 8.210 nan 0.000 0.408 169 A N 0.067 122.904 122.820 0.029 0.000 1.902 169 A HA -0.274 4.094 4.320 0.079 0.000 0.217 169 A C 2.222 179.815 177.584 0.015 0.000 1.181 169 A CA 1.707 53.760 52.037 0.026 0.000 0.623 169 A CB -0.643 18.372 19.000 0.025 0.000 0.818 169 A HN 0.498 nan 8.150 nan 0.000 0.443 170 Q N -1.005 118.801 119.800 0.010 0.000 2.079 170 Q HA -0.112 4.275 4.340 0.079 0.000 0.200 170 Q C 2.195 178.197 176.000 0.002 0.000 0.974 170 Q CA 1.878 57.683 55.803 0.004 0.000 0.840 170 Q CB -0.429 28.311 28.738 0.002 0.000 0.898 170 Q HN 0.655 nan 8.270 nan 0.000 0.430 171 T N 1.443 115.999 114.554 0.003 0.000 2.652 171 T HA -0.132 4.265 4.350 0.079 0.000 0.267 171 T C 1.859 176.559 174.700 -0.001 0.000 1.039 171 T CA 1.055 63.156 62.100 0.001 0.000 1.153 171 T CB -0.270 68.600 68.868 0.002 0.000 0.863 171 T HN 0.161 nan 8.240 nan 0.000 0.428 172 L N 0.756 121.980 121.223 0.003 0.000 1.994 172 L HA -0.101 4.286 4.340 0.079 0.000 0.208 172 L C 3.097 179.960 176.870 -0.012 0.000 1.071 172 L CA 1.365 56.204 54.840 -0.002 0.000 0.745 172 L CB -0.766 41.298 42.059 0.009 0.000 0.892 172 L HN 0.240 nan 8.230 nan 0.000 0.431 173 A N 0.418 123.234 122.820 -0.007 0.000 1.940 173 A HA -0.158 4.209 4.320 0.079 0.000 0.219 173 A C 2.375 179.951 177.584 -0.015 0.000 1.176 173 A CA 1.767 53.797 52.037 -0.012 0.000 0.631 173 A CB -1.313 17.685 19.000 -0.004 0.000 0.814 173 A HN 0.476 nan 8.150 nan 0.000 0.446 174 G N -0.815 107.978 108.800 -0.011 0.000 2.470 174 G HA2 -0.181 3.826 3.960 0.079 0.000 0.220 174 G HA3 -0.181 3.826 3.960 0.079 0.000 0.220 174 G C 1.497 176.388 174.900 -0.015 0.000 1.121 174 G CA 1.050 46.144 45.100 -0.011 0.000 0.766 174 G HN 0.587 nan 8.290 nan 0.000 0.553 175 K N -0.559 119.829 120.400 -0.019 0.000 2.358 175 K HA 0.288 4.656 4.320 0.079 0.000 0.200 175 K C 1.408 177.987 176.600 -0.037 0.000 1.030 175 K CA 0.313 56.586 56.287 -0.023 0.000 1.097 175 K CB 0.674 33.161 32.500 -0.021 0.000 0.862 175 K HN 0.235 nan 8.250 nan 0.000 0.534 176 G N 2.083 110.858 108.800 -0.042 0.000 2.198 176 G HA2 -0.268 3.740 3.960 0.079 0.000 0.260 176 G HA3 -0.268 3.740 3.960 0.079 0.000 0.260 176 G C -0.131 174.707 174.900 -0.103 0.000 1.025 176 G CA 0.068 45.130 45.100 -0.063 0.000 0.769 176 G HN 0.159 nan 8.290 nan 0.000 0.507 177 L N -0.556 120.612 121.223 -0.090 0.000 2.325 177 L HA 0.650 5.038 4.340 0.079 0.000 0.279 177 L C 0.834 177.635 176.870 -0.115 0.000 1.054 177 L CA -0.996 53.770 54.840 -0.122 0.000 0.804 177 L CB 1.718 43.739 42.059 -0.063 0.000 1.200 177 L HN 0.313 nan 8.230 nan 0.000 0.436 178 C N 1.520 120.705 119.300 -0.192 0.000 2.470 178 C HA 0.656 5.164 4.460 0.079 0.000 0.341 178 C C 0.534 175.596 174.990 0.120 0.000 1.190 178 C CA -0.656 58.326 59.018 -0.060 0.000 1.904 178 C CB 1.690 29.357 27.740 -0.123 0.000 2.354 178 C HN 0.875 nan 8.230 nan 0.000 0.509 179 S N 2.671 118.486 115.700 0.192 0.000 2.528 179 S HA 0.643 5.160 4.470 0.079 0.000 0.277 179 S C 0.084 174.909 174.600 0.376 0.000 1.297 179 S CA -0.057 58.292 58.200 0.248 0.000 1.052 179 S CB 1.029 64.356 63.200 0.212 0.000 0.917 179 S HN 1.294 nan 8.310 nan 0.000 0.492 180 G N 2.024 111.015 108.800 0.319 0.000 2.788 180 G HA2 0.663 4.670 3.960 0.079 0.000 0.293 180 G HA3 0.663 4.670 3.960 0.079 0.000 0.293 180 G C -0.436 174.417 174.900 -0.079 0.000 1.305 180 G CA -1.409 43.786 45.100 0.157 0.000 1.005 180 G HN 0.939 nan 8.290 nan 0.000 0.496 181 M N -0.808 118.494 119.600 -0.497 0.000 2.471 181 M HA 0.691 5.218 4.480 0.079 0.000 0.309 181 M C -0.984 175.021 176.300 -0.492 0.000 1.186 181 M CA -0.554 54.143 55.300 -1.005 0.000 1.008 181 M CB 1.590 33.229 32.600 -1.603 0.000 1.551 181 M HN 0.214 nan 8.290 nan 0.000 0.477 182 I N 1.748 122.064 120.570 -0.422 0.000 2.321 182 I HA 0.180 4.397 4.170 0.079 0.000 0.291 182 I C 0.278 176.278 176.117 -0.195 0.000 0.998 182 I CA -0.504 60.679 61.300 -0.195 0.000 1.227 182 I CB 1.770 39.741 38.000 -0.049 0.000 1.368 182 I HN 0.851 nan 8.210 nan 0.000 0.466 183 S N 7.805 123.420 115.700 -0.142 0.000 2.516 183 S HA 0.168 4.686 4.470 0.079 0.000 0.282 183 S C -1.523 173.037 174.600 -0.067 0.000 1.286 183 S CA -1.013 57.117 58.200 -0.116 0.000 1.066 183 S CB 0.755 63.904 63.200 -0.086 0.000 0.884 183 S HN 0.371 nan 8.310 nan 0.000 0.491 184 P HA -0.089 nan 4.420 nan 0.000 0.222 184 P C 1.307 178.600 177.300 -0.010 0.000 1.147 184 P CA 0.684 63.772 63.100 -0.020 0.000 0.790 184 P CB 0.128 31.816 31.700 -0.019 0.000 0.780 185 Q N -0.178 119.608 119.800 -0.023 0.000 2.049 185 Q HA -0.098 4.289 4.340 0.079 0.000 0.198 185 Q C 1.619 177.612 176.000 -0.012 0.000 0.971 185 Q CA 2.318 58.111 55.803 -0.016 0.000 0.833 185 Q CB -0.224 28.500 28.738 -0.023 0.000 0.896 185 Q HN 0.269 nan 8.270 nan 0.000 0.434 186 T N -5.142 109.401 114.554 -0.019 0.000 2.971 186 T HA 0.306 4.703 4.350 0.079 0.000 0.252 186 T C 1.201 175.894 174.700 -0.011 0.000 1.022 186 T CA 0.630 62.721 62.100 -0.015 0.000 0.980 186 T CB 0.723 69.580 68.868 -0.018 0.000 1.044 186 T HN 0.499 nan 8.240 nan 0.000 0.501 187 G N 2.250 111.045 108.800 -0.010 0.000 2.168 187 G HA2 -0.231 3.777 3.960 0.079 0.000 0.257 187 G HA3 -0.231 3.777 3.960 0.079 0.000 0.257 187 G C 0.092 174.989 174.900 -0.004 0.000 0.997 187 G CA 0.069 45.170 45.100 0.001 0.000 0.708 187 G HN 0.649 nan 8.290 nan 0.000 0.520 188 R N -0.188 120.303 120.500 -0.016 0.000 2.828 188 R HA 0.785 5.172 4.340 0.079 0.000 0.264 188 R C 0.443 176.726 176.300 -0.028 0.000 1.022 188 R CA -0.198 55.896 56.100 -0.010 0.000 1.021 188 R CB 0.987 31.285 30.300 -0.003 0.000 1.163 188 R HN 0.637 nan 8.270 nan 0.000 0.494 189 A N 1.281 124.097 122.820 -0.006 0.000 2.450 189 A HA 0.444 4.811 4.320 0.079 0.000 0.255 189 A C 0.356 177.925 177.584 -0.026 0.000 1.096 189 A CA -0.315 51.713 52.037 -0.015 0.000 0.778 189 A CB 0.098 19.130 19.000 0.053 0.000 1.031 189 A HN 0.540 nan 8.150 nan 0.000 0.494 190 V N -1.083 118.740 119.914 -0.152 0.000 3.182 190 V HA 0.902 5.069 4.120 0.079 0.000 0.308 190 V C 0.335 176.021 176.094 -0.680 0.000 1.240 190 V CA -0.778 61.359 62.300 -0.272 0.000 1.063 190 V CB 0.953 32.651 31.823 -0.208 0.000 1.076 190 V HN 1.820 nan 8.190 nan 0.000 0.446 191 A N 1.605 123.830 122.820 -0.991 0.000 2.546 191 A HA 0.559 4.926 4.320 0.079 0.000 0.243 191 A C -2.221 175.061 177.584 -0.502 0.000 1.063 191 A CA -0.591 50.738 52.037 -1.180 0.000 0.757 191 A CB -1.003 17.611 19.000 -0.643 0.000 0.991 191 A HN 0.810 nan 8.150 nan 0.000 0.503 192 P HA 0.041 nan 4.420 nan 0.000 0.266 192 P C -0.188 177.095 177.300 -0.029 0.000 1.195 192 P CA 0.070 63.140 63.100 -0.050 0.000 0.768 192 P CB 0.489 32.337 31.700 0.248 0.000 0.838 193 D N 0.000 120.393 120.400 -0.011 0.000 6.856 193 D HA 0.000 4.687 4.640 0.079 0.000 0.175 193 D CA 0.000 54.002 54.000 0.003 0.000 0.868 193 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683