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 3pe8_1_A DATA FIRST_RESID 4 DATA SEQUENCE SPVLLVDTTD RVRTLTLNRP QSRNALSAEL RSTFFRALSD AQNDDDVDVV DATA SEQUENCE IVTGADPVFC AGLDLKELXX XXXXXXXSPK WPDMTKPVIG AINGAAVTGG DATA SEQUENCE LELALYCDIL IASENAKFAD THARVGLMPT WGLSVRLPQK VGVGLARRMS DATA SEQUENCE LTGDYLSAQD ALRAGLVTEV VAHDDLLTAA RRVAASIVGN NQKAVRALLD DATA SEQUENCE SYHRIDALQT GGALWAEAEA ARQWMRST 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.597 174.600 -0.005 0.000 1.055 4 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 4 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 5 P HA 0.371 nan 4.420 nan 0.000 0.272 5 P C 1.255 178.550 177.300 -0.007 0.000 1.223 5 P CA 0.014 63.112 63.100 -0.004 0.000 0.784 5 P CB 0.688 32.386 31.700 -0.003 0.000 0.923 6 V N -0.741 119.169 119.914 -0.008 0.000 3.141 6 V HA 0.050 4.170 4.120 0.000 0.000 0.265 6 V C 0.703 176.786 176.094 -0.018 0.000 1.126 6 V CA 0.786 63.077 62.300 -0.015 0.000 1.141 6 V CB -0.938 30.878 31.823 -0.012 0.000 0.743 6 V HN 0.364 nan 8.190 nan 0.000 0.492 7 L N 0.794 122.014 121.223 -0.006 0.000 2.441 7 L HA 0.604 4.944 4.340 0.000 0.000 0.270 7 L C -0.763 176.110 176.870 0.005 0.000 0.973 7 L CA -0.472 54.370 54.840 0.004 0.000 0.842 7 L CB 1.833 43.907 42.059 0.026 0.000 1.239 7 L HN 0.107 nan 8.230 nan 0.000 0.406 8 L N 5.294 126.520 121.223 0.006 0.000 2.334 8 L HA 0.696 5.036 4.340 0.000 0.000 0.277 8 L C -0.684 176.193 176.870 0.012 0.000 1.075 8 L CA -0.846 53.998 54.840 0.007 0.000 0.804 8 L CB 1.635 43.698 42.059 0.006 0.000 1.174 8 L HN 0.319 nan 8.230 nan 0.000 0.438 9 V N 1.465 121.383 119.914 0.006 0.000 2.577 9 V HA 0.389 4.509 4.120 0.000 0.000 0.303 9 V C -0.993 175.103 176.094 0.003 0.000 1.042 9 V CA -0.576 61.725 62.300 0.003 0.000 0.872 9 V CB 2.044 33.862 31.823 -0.009 0.000 0.998 9 V HN 0.788 nan 8.190 nan 0.000 0.423 10 D N 2.187 122.591 120.400 0.007 0.000 2.738 10 D HA 0.701 5.341 4.640 0.000 0.000 0.237 10 D C -0.957 175.347 176.300 0.006 0.000 1.123 10 D CA -0.117 53.887 54.000 0.006 0.000 0.856 10 D CB 2.371 43.178 40.800 0.011 0.000 1.552 10 D HN 0.525 nan 8.370 nan 0.000 0.480 11 T N 2.483 117.039 114.554 0.003 0.000 2.847 11 T HA 0.575 4.925 4.350 0.000 0.000 0.291 11 T C -1.033 173.670 174.700 0.005 0.000 0.998 11 T CA -0.593 61.509 62.100 0.003 0.000 0.967 11 T CB 1.556 70.423 68.868 -0.001 0.000 0.954 11 T HN 0.315 nan 8.240 nan 0.000 0.441 12 T N 2.633 117.191 114.554 0.007 0.000 2.991 12 T HA 0.392 4.742 4.350 0.000 0.000 0.303 12 T C -0.723 173.982 174.700 0.008 0.000 1.015 12 T CA -0.755 61.349 62.100 0.007 0.000 1.007 12 T CB 1.221 70.094 68.868 0.008 0.000 1.034 12 T HN 0.606 nan 8.240 nan 0.000 0.446 13 D N 2.535 122.939 120.400 0.007 0.000 2.772 13 D HA -0.190 4.450 4.640 0.000 0.000 0.233 13 D C 0.716 177.021 176.300 0.009 0.000 1.143 13 D CA 0.887 54.892 54.000 0.008 0.000 0.700 13 D CB -0.733 40.072 40.800 0.009 0.000 1.076 13 D HN 0.818 nan 8.370 nan 0.000 0.430 14 R N -3.687 116.818 120.500 0.008 0.000 3.936 14 R HA -0.206 4.134 4.340 0.000 0.000 0.366 14 R C -0.429 175.878 176.300 0.012 0.000 1.158 14 R CA 0.988 57.093 56.100 0.008 0.000 0.969 14 R CB -2.006 28.299 30.300 0.008 0.000 1.504 14 R HN 0.242 nan 8.270 nan 0.000 0.538 15 V N 1.098 121.021 119.914 0.014 0.000 2.409 15 V HA 0.344 4.465 4.120 0.000 0.000 0.291 15 V C 0.357 176.461 176.094 0.017 0.000 1.020 15 V CA -0.681 61.630 62.300 0.019 0.000 0.848 15 V CB 1.782 33.619 31.823 0.023 0.000 0.990 15 V HN 0.149 nan 8.190 nan 0.000 0.430 16 R N 2.802 123.312 120.500 0.016 0.000 2.255 16 R HA 0.544 4.884 4.340 0.000 0.000 0.326 16 R C -0.508 175.807 176.300 0.025 0.000 0.986 16 R CA -0.190 55.916 56.100 0.011 0.000 0.847 16 R CB 1.065 31.361 30.300 -0.006 0.000 1.111 16 R HN 0.766 nan 8.270 nan 0.000 0.452 17 T N 6.045 120.616 114.554 0.029 0.000 2.767 17 T HA 0.339 4.689 4.350 0.000 0.000 0.288 17 T C -0.258 174.471 174.700 0.047 0.000 0.963 17 T CA -0.465 61.663 62.100 0.047 0.000 1.019 17 T CB 0.696 69.590 68.868 0.043 0.000 0.923 17 T HN 0.391 nan 8.240 nan 0.000 0.468 18 L N 3.674 124.943 121.223 0.077 0.000 2.298 18 L HA 0.421 4.761 4.340 0.000 0.000 0.284 18 L C 0.153 177.088 176.870 0.108 0.000 1.013 18 L CA -0.691 54.204 54.840 0.092 0.000 0.824 18 L CB 1.260 43.397 42.059 0.130 0.000 1.221 18 L HN 0.587 nan 8.230 nan 0.000 0.418 19 T N 4.454 119.045 114.554 0.061 0.000 2.770 19 T HA 0.430 4.780 4.350 0.000 0.000 0.297 19 T C 0.228 174.918 174.700 -0.016 0.000 0.997 19 T CA -0.530 61.588 62.100 0.029 0.000 0.949 19 T CB 0.686 69.568 68.868 0.024 0.000 0.941 19 T HN 0.300 nan 8.240 nan 0.000 0.457 20 L N 3.832 125.002 121.223 -0.089 0.000 2.559 20 L HA 0.165 4.505 4.340 0.000 0.000 0.274 20 L C 0.926 177.733 176.870 -0.105 0.000 1.205 20 L CA -0.071 54.674 54.840 -0.159 0.000 0.907 20 L CB -0.073 41.791 42.059 -0.326 0.000 1.153 20 L HN 0.571 nan 8.230 nan 0.000 0.490 21 N N 3.205 121.859 118.700 -0.076 0.000 2.679 21 N HA 0.202 4.942 4.740 0.000 0.000 0.302 21 N C -0.607 174.876 175.510 -0.044 0.000 1.941 21 N CA -0.360 52.662 53.050 -0.047 0.000 0.875 21 N CB 0.434 38.906 38.487 -0.026 0.000 1.278 21 N HN 0.443 nan 8.380 nan 0.000 0.490 22 R N 0.735 121.201 120.500 -0.058 0.000 2.835 22 R HA 0.277 4.617 4.340 0.000 0.000 0.290 22 R C -1.828 174.445 176.300 -0.044 0.000 1.410 22 R CA -1.287 54.786 56.100 -0.045 0.000 1.590 22 R CB 1.104 31.376 30.300 -0.047 0.000 1.288 22 R HN 0.242 nan 8.270 nan 0.000 0.637 23 P HA -0.228 nan 4.420 nan 0.000 0.220 23 P C 1.123 178.408 177.300 -0.024 0.000 1.148 23 P CA 1.101 64.183 63.100 -0.030 0.000 0.803 23 P CB 0.330 32.018 31.700 -0.019 0.000 0.782 24 Q N 0.141 119.929 119.800 -0.021 0.000 2.364 24 Q HA -0.052 4.288 4.340 0.000 0.000 0.209 24 Q C 0.805 176.794 176.000 -0.018 0.000 0.977 24 Q CA 1.451 57.244 55.803 -0.017 0.000 0.885 24 Q CB -1.030 27.700 28.738 -0.014 0.000 0.941 24 Q HN 0.144 nan 8.270 nan 0.000 0.464 25 S N 0.311 115.996 115.700 -0.024 0.000 2.741 25 S HA 0.353 4.823 4.470 0.000 0.000 0.247 25 S C -0.502 174.079 174.600 -0.033 0.000 1.050 25 S CA -0.549 57.636 58.200 -0.025 0.000 1.025 25 S CB 0.397 63.582 63.200 -0.026 0.000 0.897 25 S HN 0.402 nan 8.310 nan 0.000 0.508 26 R N 1.983 122.463 120.500 -0.033 0.000 3.641 26 R HA -0.159 4.181 4.340 0.000 0.000 0.286 26 R C -0.660 175.602 176.300 -0.064 0.000 1.153 26 R CA 0.456 56.534 56.100 -0.037 0.000 0.775 26 R CB -2.196 28.091 30.300 -0.023 0.000 1.215 26 R HN 0.364 nan 8.270 nan 0.000 0.474 27 N N -2.546 116.106 118.700 -0.079 0.000 2.708 27 N HA -0.212 4.528 4.740 0.000 0.000 0.249 27 N C 0.066 175.502 175.510 -0.124 0.000 1.097 27 N CA 1.429 54.405 53.050 -0.123 0.000 0.710 27 N CB -1.052 37.320 38.487 -0.191 0.000 1.032 27 N HN 0.654 nan 8.380 nan 0.000 0.551 28 A N 0.111 122.884 122.820 -0.079 0.000 2.531 28 A HA 0.289 4.609 4.320 0.000 0.000 0.236 28 A C 0.932 178.482 177.584 -0.057 0.000 1.062 28 A CA 0.022 52.022 52.037 -0.062 0.000 0.760 28 A CB 0.238 19.213 19.000 -0.042 0.000 0.995 28 A HN 0.338 nan 8.150 nan 0.000 0.501 29 L N 3.656 124.856 121.223 -0.037 0.000 2.387 29 L HA 0.150 4.490 4.340 0.000 0.000 0.267 29 L C 1.015 177.905 176.870 0.033 0.000 1.197 29 L CA -0.356 54.486 54.840 0.003 0.000 1.070 29 L CB -0.617 41.487 42.059 0.076 0.000 1.349 29 L HN 0.857 nan 8.230 nan 0.000 0.422 30 S N 0.972 116.683 115.700 0.019 0.000 2.596 30 S HA 0.263 4.733 4.470 0.000 0.000 0.260 30 S C 1.476 176.118 174.600 0.070 0.000 1.336 30 S CA -0.108 58.112 58.200 0.033 0.000 0.993 30 S CB 1.505 64.716 63.200 0.017 0.000 0.923 30 S HN 0.539 nan 8.310 nan 0.000 0.567 31 A N 0.541 123.405 122.820 0.073 0.000 1.892 31 A HA -0.176 4.144 4.320 0.000 0.000 0.218 31 A C 2.181 179.822 177.584 0.095 0.000 1.188 31 A CA 1.909 54.005 52.037 0.099 0.000 0.631 31 A CB -1.291 17.755 19.000 0.077 0.000 0.822 31 A HN 1.012 nan 8.150 nan 0.000 0.447 32 E N -0.774 119.464 120.200 0.062 0.000 2.051 32 E HA -0.210 4.140 4.350 0.000 0.000 0.192 32 E C 1.924 178.554 176.600 0.050 0.000 0.991 32 E CA 1.462 57.892 56.400 0.050 0.000 0.799 32 E CB -0.194 29.524 29.700 0.030 0.000 0.748 32 E HN 0.449 nan 8.360 nan 0.000 0.449 33 L N 1.351 122.596 121.223 0.038 0.000 2.093 33 L HA -0.105 4.235 4.340 0.000 0.000 0.208 33 L C 2.264 179.156 176.870 0.036 0.000 1.085 33 L CA 1.555 56.405 54.840 0.016 0.000 0.755 33 L CB -0.362 41.681 42.059 -0.026 0.000 0.904 33 L HN 0.015 nan 8.230 nan 0.000 0.435 34 R N -0.451 120.109 120.500 0.100 0.000 2.080 34 R HA -0.154 4.186 4.340 0.000 0.000 0.236 34 R C 2.398 178.841 176.300 0.239 0.000 1.137 34 R CA 1.845 58.063 56.100 0.197 0.000 0.943 34 R CB -0.708 29.852 30.300 0.435 0.000 0.846 34 R HN 0.652 nan 8.270 nan 0.000 0.431 35 S N -0.011 115.813 115.700 0.207 0.000 2.368 35 S HA -0.118 4.352 4.470 0.000 0.000 0.225 35 S C 2.017 176.673 174.600 0.093 0.000 1.030 35 S CA 1.696 60.002 58.200 0.175 0.000 0.999 35 S CB -0.564 62.709 63.200 0.121 0.000 0.844 35 S HN 0.212 nan 8.310 nan 0.000 0.459 36 T N 1.735 116.322 114.554 0.055 0.000 2.777 36 T HA 0.025 4.376 4.350 0.000 0.000 0.266 36 T C 1.321 176.005 174.700 -0.027 0.000 1.040 36 T CA 1.388 63.497 62.100 0.014 0.000 1.141 36 T CB -0.560 68.318 68.868 0.017 0.000 0.868 36 T HN 0.445 nan 8.240 nan 0.000 0.444 37 F N 1.373 121.194 119.950 -0.215 0.000 2.113 37 F HA -0.009 4.518 4.527 0.000 0.000 0.297 37 F C 1.678 177.233 175.800 -0.410 0.000 1.103 37 F CA 0.971 58.752 58.000 -0.365 0.000 1.248 37 F CB -0.551 38.124 39.000 -0.542 0.000 0.999 37 F HN 0.069 nan 8.300 nan 0.000 0.475 38 F N 0.640 120.438 119.950 -0.253 0.000 2.171 38 F HA -0.075 4.452 4.527 0.000 0.000 0.300 38 F C 2.697 178.270 175.800 -0.378 0.000 1.090 38 F CA 1.606 59.352 58.000 -0.422 0.000 1.293 38 F CB -1.131 37.738 39.000 -0.218 0.000 1.013 38 F HN -0.072 nan 8.300 nan 0.000 0.486 39 R N 0.565 121.013 120.500 -0.086 0.000 2.081 39 R HA -0.122 4.218 4.340 0.000 0.000 0.235 39 R C 2.321 178.515 176.300 -0.177 0.000 1.131 39 R CA 1.277 57.315 56.100 -0.103 0.000 0.960 39 R CB -0.454 29.817 30.300 -0.049 0.000 0.856 39 R HN 0.222 nan 8.270 nan 0.000 0.436 40 A N 1.035 123.711 122.820 -0.241 0.000 1.933 40 A HA -0.119 4.201 4.320 0.000 0.000 0.218 40 A C 2.166 179.553 177.584 -0.329 0.000 1.175 40 A CA 1.132 53.018 52.037 -0.251 0.000 0.628 40 A CB -0.479 18.381 19.000 -0.235 0.000 0.814 40 A HN 0.350 nan 8.150 nan 0.000 0.444 41 L N -0.717 120.193 121.223 -0.523 0.000 2.017 41 L HA -0.172 4.168 4.340 0.000 0.000 0.208 41 L C 2.886 179.571 176.870 -0.309 0.000 1.073 41 L CA 1.575 56.102 54.840 -0.521 0.000 0.745 41 L CB -0.485 41.069 42.059 -0.841 0.000 0.894 41 L HN 0.329 nan 8.230 nan 0.000 0.432 42 S N -0.501 115.045 115.700 -0.256 0.000 2.368 42 S HA -0.182 4.288 4.470 0.000 0.000 0.225 42 S C 1.533 176.063 174.600 -0.118 0.000 1.030 42 S CA 1.315 59.419 58.200 -0.159 0.000 0.999 42 S CB -0.245 62.879 63.200 -0.127 0.000 0.844 42 S HN 0.423 nan 8.310 nan 0.000 0.459 43 D N 1.570 121.896 120.400 -0.123 0.000 2.144 43 D HA 0.021 4.661 4.640 0.000 0.000 0.200 43 D C 2.118 178.371 176.300 -0.079 0.000 0.978 43 D CA 1.141 55.088 54.000 -0.088 0.000 0.833 43 D CB -0.444 40.306 40.800 -0.083 0.000 0.961 43 D HN 0.369 nan 8.370 nan 0.000 0.470 44 A N 0.706 123.465 122.820 -0.102 0.000 1.902 44 A HA -0.239 4.081 4.320 0.000 0.000 0.217 44 A C 2.154 179.705 177.584 -0.054 0.000 1.181 44 A CA 1.891 53.882 52.037 -0.077 0.000 0.623 44 A CB -0.652 18.291 19.000 -0.095 0.000 0.818 44 A HN 0.156 nan 8.150 nan 0.000 0.443 45 Q N 0.573 120.335 119.800 -0.064 0.000 2.135 45 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 45 Q C 1.346 177.331 176.000 -0.025 0.000 0.981 45 Q CA 2.165 57.947 55.803 -0.035 0.000 0.856 45 Q CB -0.337 28.378 28.738 -0.038 0.000 0.902 45 Q HN 0.644 nan 8.270 nan 0.000 0.425 46 N N 0.546 119.225 118.700 -0.035 0.000 2.463 46 N HA -0.037 4.703 4.740 0.000 0.000 0.181 46 N C -0.599 174.898 175.510 -0.022 0.000 1.078 46 N CA 0.445 53.479 53.050 -0.026 0.000 0.902 46 N CB 0.062 38.530 38.487 -0.031 0.000 0.970 46 N HN 0.249 nan 8.380 nan 0.000 0.451 47 D N 1.048 121.434 120.400 -0.024 0.000 2.347 47 D HA 0.073 4.713 4.640 0.000 0.000 0.235 47 D C 0.084 176.377 176.300 -0.013 0.000 1.149 47 D CA -0.310 53.678 54.000 -0.020 0.000 0.850 47 D CB 0.866 41.652 40.800 -0.024 0.000 1.061 47 D HN -0.114 nan 8.370 nan 0.000 0.487 48 D N 2.128 122.522 120.400 -0.009 0.000 2.350 48 D HA -0.106 4.534 4.640 0.000 0.000 0.216 48 D C 0.654 176.951 176.300 -0.004 0.000 0.968 48 D CA 0.609 54.606 54.000 -0.006 0.000 0.894 48 D CB 0.312 41.109 40.800 -0.005 0.000 0.909 48 D HN 0.479 nan 8.370 nan 0.000 0.520 49 D N -0.175 120.221 120.400 -0.006 0.000 2.349 49 D HA -0.003 4.637 4.640 0.000 0.000 0.224 49 D C 0.138 176.437 176.300 -0.002 0.000 1.029 49 D CA 0.252 54.249 54.000 -0.004 0.000 0.879 49 D CB 0.854 41.651 40.800 -0.005 0.000 0.906 49 D HN 0.044 nan 8.370 nan 0.000 0.528 50 V N 1.406 121.319 119.914 -0.003 0.000 2.448 50 V HA 0.153 4.273 4.120 0.000 0.000 0.295 50 V C 0.395 176.492 176.094 0.005 0.000 1.025 50 V CA -0.556 61.744 62.300 -0.000 0.000 0.859 50 V CB 2.473 34.291 31.823 -0.008 0.000 0.988 50 V HN -0.203 nan 8.190 nan 0.000 0.431 51 D N 2.290 122.696 120.400 0.011 0.000 2.379 51 D HA 0.197 4.837 4.640 0.000 0.000 0.218 51 D C 0.100 176.416 176.300 0.027 0.000 1.006 51 D CA 0.960 54.971 54.000 0.017 0.000 0.893 51 D CB 1.273 42.083 40.800 0.017 0.000 1.019 51 D HN 0.337 nan 8.370 nan 0.000 0.503 52 V N 0.950 120.881 119.914 0.029 0.000 2.888 52 V HA 0.372 4.492 4.120 0.000 0.000 0.309 52 V C -0.445 175.675 176.094 0.043 0.000 1.114 52 V CA -0.906 61.420 62.300 0.043 0.000 0.940 52 V CB 2.994 34.844 31.823 0.044 0.000 1.021 52 V HN -0.291 nan 8.190 nan 0.000 0.426 53 V N 4.936 124.887 119.914 0.062 0.000 2.513 53 V HA 0.563 4.683 4.120 0.000 0.000 0.299 53 V C -0.328 175.825 176.094 0.099 0.000 1.035 53 V CA -0.467 61.871 62.300 0.064 0.000 0.889 53 V CB 1.869 33.721 31.823 0.048 0.000 0.988 53 V HN 0.671 nan 8.190 nan 0.000 0.440 54 I N 4.323 124.950 120.570 0.097 0.000 2.404 54 I HA 0.484 4.655 4.170 0.000 0.000 0.293 54 I C -0.603 175.614 176.117 0.166 0.000 0.992 54 I CA -0.757 60.617 61.300 0.124 0.000 1.149 54 I CB 2.002 40.056 38.000 0.091 0.000 1.315 54 I HN 0.259 nan 8.210 nan 0.000 0.446 55 V N 5.113 125.171 119.914 0.240 0.000 2.459 55 V HA 0.593 4.713 4.120 0.000 0.000 0.295 55 V C 0.014 176.314 176.094 0.344 0.000 1.029 55 V CA -0.180 62.313 62.300 0.321 0.000 0.874 55 V CB 1.751 33.863 31.823 0.482 0.000 0.985 55 V HN 0.847 nan 8.190 nan 0.000 0.438 56 T N 2.756 117.484 114.554 0.289 0.000 2.754 56 T HA 0.758 5.108 4.350 0.000 0.000 0.296 56 T C -0.386 174.411 174.700 0.162 0.000 1.205 56 T CA 0.067 62.364 62.100 0.328 0.000 1.009 56 T CB 1.972 70.953 68.868 0.188 0.000 1.368 56 T HN 0.958 nan 8.240 nan 0.000 0.509 57 G N 0.450 109.348 108.800 0.164 0.000 2.453 57 G HA2 0.671 4.631 3.960 0.000 0.000 0.323 57 G HA3 0.671 4.631 3.960 0.000 0.000 0.323 57 G C -0.310 174.605 174.900 0.025 0.000 1.198 57 G CA -0.252 44.833 45.100 -0.026 0.000 0.959 57 G HN 0.974 nan 8.290 nan 0.000 0.482 58 A N 1.618 124.430 122.820 -0.014 0.000 2.540 58 A HA 0.363 4.683 4.320 0.000 0.000 0.239 58 A C 0.345 177.945 177.584 0.025 0.000 1.061 58 A CA -0.107 51.935 52.037 0.007 0.000 0.758 58 A CB 0.033 19.026 19.000 -0.011 0.000 0.991 58 A HN 0.597 nan 8.150 nan 0.000 0.502 59 D N 2.354 122.786 120.400 0.053 0.000 2.378 59 D HA 0.241 4.881 4.640 0.000 0.000 0.238 59 D C -1.270 175.043 176.300 0.023 0.000 1.180 59 D CA -0.593 53.448 54.000 0.069 0.000 0.895 59 D CB 0.627 41.493 40.800 0.110 0.000 1.192 59 D HN 0.420 nan 8.370 nan 0.000 0.438 60 P HA 0.120 nan 4.420 nan 0.000 0.274 60 P C -0.413 176.891 177.300 0.006 0.000 1.352 60 P CA 0.037 63.136 63.100 -0.002 0.000 0.947 60 P CB 0.780 32.448 31.700 -0.052 0.000 1.437 61 V N 1.059 120.982 119.914 0.014 0.000 2.581 61 V HA 0.204 4.324 4.120 0.000 0.000 0.303 61 V C 1.270 177.403 176.094 0.064 0.000 1.041 61 V CA -0.590 61.724 62.300 0.022 0.000 0.907 61 V CB 1.684 33.506 31.823 -0.001 0.000 0.994 61 V HN -0.089 nan 8.190 nan 0.000 0.442 62 F N 3.265 123.188 119.950 -0.046 0.000 2.053 62 F HA 0.143 4.670 4.527 0.000 0.000 0.292 62 F C 0.830 176.612 175.800 -0.030 0.000 1.125 62 F CA 1.079 59.058 58.000 -0.034 0.000 1.193 62 F CB 0.264 39.236 39.000 -0.046 0.000 0.996 62 F HN 0.550 nan 8.300 nan 0.000 0.470 63 C N 0.468 119.707 119.300 -0.102 0.000 3.050 63 C HA 0.620 5.080 4.460 0.000 0.000 0.416 63 C C 0.780 175.769 174.990 -0.002 0.000 0.994 63 C CA -0.494 58.408 59.018 -0.193 0.000 1.222 63 C CB 0.108 27.609 27.740 -0.397 0.000 1.612 63 C HN 0.677 nan 8.230 nan 0.000 0.550 64 A N 3.479 126.284 122.820 -0.025 0.000 2.238 64 A HA 0.609 4.929 4.320 0.000 0.000 0.208 64 A C 1.392 178.964 177.584 -0.019 0.000 1.177 64 A CA 1.545 53.581 52.037 -0.001 0.000 0.804 64 A CB -0.690 18.303 19.000 -0.012 0.000 0.823 64 A HN 2.703 nan 8.150 nan 0.000 0.482 65 G N -1.622 107.163 108.800 -0.025 0.000 2.396 65 G HA2 0.104 4.064 3.960 0.000 0.000 0.254 65 G HA3 0.104 4.064 3.960 0.000 0.000 0.254 65 G C -0.790 174.073 174.900 -0.062 0.000 1.248 65 G CA -0.579 44.494 45.100 -0.044 0.000 1.033 65 G HN 0.455 nan 8.290 nan 0.000 0.502 66 L N 1.485 122.644 121.223 -0.106 0.000 2.483 66 L HA 0.294 4.634 4.340 0.000 0.000 0.276 66 L C 0.988 177.820 176.870 -0.063 0.000 1.213 66 L CA -0.038 54.743 54.840 -0.098 0.000 0.843 66 L CB 0.706 42.669 42.059 -0.161 0.000 1.107 66 L HN 0.613 nan 8.230 nan 0.000 0.487 67 D N 2.686 123.065 120.400 -0.035 0.000 2.348 67 D HA 0.102 4.742 4.640 0.000 0.000 0.259 67 D C 0.914 177.199 176.300 -0.025 0.000 1.296 67 D CA 0.139 54.124 54.000 -0.026 0.000 0.931 67 D CB 1.133 41.926 40.800 -0.011 0.000 1.067 67 D HN 0.464 nan 8.370 nan 0.000 0.503 68 L N 4.058 125.263 121.223 -0.031 0.000 2.179 68 L HA -0.073 4.267 4.340 0.000 0.000 0.208 68 L C 2.779 179.640 176.870 -0.014 0.000 1.096 68 L CA 1.822 56.646 54.840 -0.026 0.000 0.779 68 L CB -1.748 40.292 42.059 -0.032 0.000 0.922 68 L HN 0.578 nan 8.230 nan 0.000 0.443 69 K N -0.064 120.328 120.400 -0.013 0.000 2.009 69 K HA -0.275 4.046 4.320 0.000 0.000 0.210 69 K C 2.120 178.718 176.600 -0.004 0.000 1.049 69 K CA 1.832 58.114 56.287 -0.008 0.000 0.929 69 K CB -1.032 31.463 32.500 -0.009 0.000 0.714 69 K HN 0.816 nan 8.250 nan 0.000 0.440 70 E N -0.322 119.877 120.200 -0.002 0.000 2.058 70 E HA -0.029 4.321 4.350 0.000 0.000 0.194 70 E C 1.546 178.150 176.600 0.006 0.000 0.997 70 E CA 1.063 57.466 56.400 0.004 0.000 0.801 70 E CB -0.529 29.175 29.700 0.008 0.000 0.746 70 E HN 0.538 nan 8.360 nan 0.000 0.450 82 P HA 0.445 nan 4.420 nan 0.000 0.271 82 P C -0.432 176.677 177.300 -0.320 0.000 1.218 82 P CA -0.366 62.658 63.100 -0.126 0.000 0.780 82 P CB 0.593 32.292 31.700 -0.002 0.000 0.901 83 K N 0.031 119.966 120.400 -0.775 0.000 2.450 83 K HA 0.086 4.407 4.320 0.000 0.000 0.206 83 K C 0.324 176.284 176.600 -1.066 0.000 1.148 83 K CA -0.061 55.636 56.287 -0.984 0.000 1.014 83 K CB 0.228 31.788 32.500 -1.566 0.000 0.966 83 K HN 0.591 nan 8.250 nan 0.000 0.566 84 W N 6.749 127.365 121.300 -1.140 0.000 2.381 84 W HA 0.088 4.748 4.660 0.000 0.000 0.321 84 W C -2.311 173.951 176.519 -0.429 0.000 1.407 84 W CA -1.057 55.860 57.345 -0.714 0.000 1.274 84 W CB 0.328 29.105 29.460 -1.138 0.000 1.310 84 W HN -0.072 nan 8.180 nan 0.000 0.551 85 P HA 0.080 nan 4.420 nan 0.000 0.276 85 P C -0.690 176.624 177.300 0.024 0.000 1.252 85 P CA -0.193 62.835 63.100 -0.120 0.000 0.802 85 P CB 1.149 32.737 31.700 -0.188 0.000 1.035 86 D N 1.558 121.972 120.400 0.023 0.000 2.417 86 D HA 0.231 4.871 4.640 0.000 0.000 0.250 86 D C 0.283 176.633 176.300 0.083 0.000 1.166 86 D CA 0.859 54.900 54.000 0.068 0.000 0.881 86 D CB 0.180 41.014 40.800 0.056 0.000 1.164 86 D HN 0.274 nan 8.370 nan 0.000 0.467 87 M N 0.451 120.151 119.600 0.166 0.000 2.501 87 M HA 0.182 4.662 4.480 0.000 0.000 0.293 87 M C 0.708 177.172 176.300 0.274 0.000 1.192 87 M CA -0.648 54.760 55.300 0.179 0.000 0.886 87 M CB 2.674 35.388 32.600 0.190 0.000 1.710 87 M HN 0.295 nan 8.290 nan 0.000 0.457 88 T N -2.555 112.094 114.554 0.159 0.000 3.010 88 T HA 0.315 4.665 4.350 0.000 0.000 0.257 88 T C 0.343 175.088 174.700 0.075 0.000 1.020 88 T CA -0.127 62.035 62.100 0.102 0.000 0.938 88 T CB 0.192 69.092 68.868 0.054 0.000 1.049 88 T HN 0.524 nan 8.240 nan 0.000 0.522 89 K N 2.701 123.158 120.400 0.095 0.000 2.205 89 K HA 0.450 4.770 4.320 0.000 0.000 0.279 89 K C -2.872 173.801 176.600 0.122 0.000 1.027 89 K CA -2.216 54.119 56.287 0.079 0.000 0.932 89 K CB 0.868 33.401 32.500 0.054 0.000 1.032 89 K HN 0.105 nan 8.250 nan 0.000 0.466 90 P HA 0.033 nan 4.420 nan 0.000 0.271 90 P C -0.886 176.507 177.300 0.155 0.000 1.216 90 P CA -0.302 62.877 63.100 0.131 0.000 0.776 90 P CB 0.636 32.391 31.700 0.090 0.000 0.881 91 V N 5.219 125.260 119.914 0.213 0.000 2.378 91 V HA 0.347 4.467 4.120 0.000 0.000 0.288 91 V C 0.286 176.509 176.094 0.216 0.000 1.016 91 V CA -0.404 62.045 62.300 0.250 0.000 0.840 91 V CB 1.124 33.201 31.823 0.424 0.000 0.994 91 V HN 0.392 nan 8.190 nan 0.000 0.431 92 I N 4.097 124.772 120.570 0.175 0.000 2.321 92 I HA 0.520 4.690 4.170 0.000 0.000 0.291 92 I C 0.955 177.169 176.117 0.162 0.000 0.998 92 I CA -0.124 61.257 61.300 0.134 0.000 1.227 92 I CB 1.584 39.640 38.000 0.094 0.000 1.368 92 I HN 0.700 nan 8.210 nan 0.000 0.466 93 G N 4.951 113.835 108.800 0.140 0.000 2.320 93 G HA2 0.565 4.525 3.960 0.000 0.000 0.300 93 G HA3 0.565 4.525 3.960 0.000 0.000 0.300 93 G C -0.308 174.616 174.900 0.040 0.000 1.126 93 G CA -0.391 44.782 45.100 0.122 0.000 0.896 93 G HN 0.737 nan 8.290 nan 0.000 0.436 94 A N 4.318 127.175 122.820 0.061 0.000 2.444 94 A HA 0.534 4.854 4.320 0.000 0.000 0.332 94 A C 0.103 177.674 177.584 -0.022 0.000 1.430 94 A CA -0.599 51.453 52.037 0.025 0.000 0.975 94 A CB 0.077 19.109 19.000 0.053 0.000 1.147 94 A HN 0.565 nan 8.150 nan 0.000 0.524 95 I N 3.997 124.488 120.570 -0.131 0.000 2.308 95 I HA 0.058 4.228 4.170 0.000 0.000 0.293 95 I C 0.836 176.904 176.117 -0.081 0.000 1.078 95 I CA -0.167 60.961 61.300 -0.285 0.000 1.292 95 I CB 0.045 37.837 38.000 -0.347 0.000 1.423 95 I HN 0.797 nan 8.210 nan 0.000 0.493 96 N N 4.467 123.201 118.700 0.056 0.000 2.353 96 N HA 0.092 4.832 4.740 0.000 0.000 0.185 96 N C 0.594 176.194 175.510 0.150 0.000 1.098 96 N CA 0.214 53.340 53.050 0.127 0.000 0.872 96 N CB 1.462 40.050 38.487 0.168 0.000 0.970 96 N HN 0.622 nan 8.380 nan 0.000 0.467 97 G N -0.272 108.553 108.800 0.043 0.000 2.500 97 G HA2 0.527 4.487 3.960 0.000 0.000 0.299 97 G HA3 0.527 4.487 3.960 0.000 0.000 0.299 97 G C -1.698 173.132 174.900 -0.116 0.000 1.242 97 G CA -0.271 44.809 45.100 -0.033 0.000 0.859 97 G HN 0.315 nan 8.290 nan 0.000 0.481 98 A N -0.663 122.094 122.820 -0.106 0.000 2.511 98 A HA 0.610 4.930 4.320 0.000 0.000 0.242 98 A C 0.556 178.158 177.584 0.030 0.000 1.069 98 A CA 1.011 52.988 52.037 -0.099 0.000 0.763 98 A CB -0.002 18.990 19.000 -0.014 0.000 1.001 98 A HN 2.214 nan 8.150 nan 0.000 0.498 99 A N 2.986 125.798 122.820 -0.014 0.000 2.409 99 A HA 0.589 4.909 4.320 0.000 0.000 0.300 99 A C -0.760 176.936 177.584 0.186 0.000 1.273 99 A CA -0.381 51.762 52.037 0.178 0.000 0.774 99 A CB 0.748 19.797 19.000 0.083 0.000 1.144 99 A HN 1.055 nan 8.150 nan 0.000 0.472 100 V N 3.004 123.018 119.914 0.166 0.000 2.487 100 V HA 0.638 4.758 4.120 0.000 0.000 0.298 100 V C 0.855 176.973 176.094 0.040 0.000 1.028 100 V CA 0.507 62.867 62.300 0.099 0.000 0.860 100 V CB 0.609 32.472 31.823 0.066 0.000 0.991 100 V HN 1.211 nan 8.190 nan 0.000 0.427 101 T N 4.310 118.864 114.554 -0.001 0.000 14.009 101 T HA -0.310 4.041 4.350 0.000 0.000 0.419 101 T C 1.585 176.285 174.700 -0.000 0.000 1.441 101 T CA 1.674 63.687 62.100 -0.145 0.000 2.337 101 T CB -1.595 67.043 68.868 -0.384 0.000 2.767 101 T HN 1.204 nan 8.240 nan 0.000 0.345 102 G N 0.902 109.670 108.800 -0.053 0.000 2.450 102 G HA2 0.109 4.069 3.960 0.000 0.000 0.220 102 G HA3 0.109 4.069 3.960 0.000 0.000 0.220 102 G C 1.541 176.594 174.900 0.254 0.000 1.130 102 G CA 1.453 46.602 45.100 0.082 0.000 0.760 102 G HN 1.143 nan 8.290 nan 0.000 0.557 103 G N 0.607 109.516 108.800 0.183 0.000 2.422 103 G HA2 -0.067 3.893 3.960 0.000 0.000 0.218 103 G HA3 -0.067 3.893 3.960 0.000 0.000 0.218 103 G C 1.674 176.808 174.900 0.390 0.000 1.140 103 G CA 0.908 46.171 45.100 0.272 0.000 0.775 103 G HN 0.408 nan 8.290 nan 0.000 0.545 104 L N 0.651 122.051 121.223 0.295 0.000 2.093 104 L HA 0.108 4.448 4.340 0.000 0.000 0.208 104 L C 2.489 179.506 176.870 0.245 0.000 1.085 104 L CA 1.850 56.863 54.840 0.290 0.000 0.755 104 L CB -0.614 41.588 42.059 0.238 0.000 0.904 104 L HN 0.329 nan 8.230 nan 0.000 0.435 105 E N -0.498 119.864 120.200 0.269 0.000 2.110 105 E HA -0.223 4.127 4.350 0.000 0.000 0.193 105 E C 2.293 179.083 176.600 0.317 0.000 0.988 105 E CA 1.408 57.952 56.400 0.241 0.000 0.804 105 E CB -0.246 29.702 29.700 0.413 0.000 0.745 105 E HN 0.504 nan 8.360 nan 0.000 0.458 106 L N 0.485 122.030 121.223 0.537 0.000 2.042 106 L HA -0.222 4.118 4.340 0.000 0.000 0.210 106 L C 2.596 179.737 176.870 0.452 0.000 1.076 106 L CA 1.114 56.333 54.840 0.631 0.000 0.749 106 L CB -0.538 41.862 42.059 0.568 0.000 0.893 106 L HN 0.185 nan 8.230 nan 0.000 0.432 107 A N 0.053 123.099 122.820 0.376 0.000 1.902 107 A HA -0.184 4.137 4.320 0.000 0.000 0.217 107 A C 2.192 179.809 177.584 0.056 0.000 1.181 107 A CA 1.392 53.542 52.037 0.188 0.000 0.623 107 A CB -0.697 18.389 19.000 0.143 0.000 0.818 107 A HN 0.388 nan 8.150 nan 0.000 0.443 108 L N -2.094 119.126 121.223 -0.005 0.000 2.265 108 L HA -0.183 4.157 4.340 0.000 0.000 0.215 108 L C 2.317 179.029 176.870 -0.263 0.000 1.117 108 L CA 0.949 55.702 54.840 -0.144 0.000 0.782 108 L CB -0.488 41.464 42.059 -0.177 0.000 0.914 108 L HN 0.447 nan 8.230 nan 0.000 0.441 109 Y N -0.636 119.463 120.300 -0.335 0.000 2.373 109 Y HA -0.072 4.478 4.550 0.000 0.000 0.293 109 Y C 1.838 177.344 175.900 -0.657 0.000 1.129 109 Y CA -0.643 57.001 58.100 -0.760 0.000 1.226 109 Y CB -0.574 36.885 38.460 -1.669 0.000 1.000 109 Y HN 0.138 nan 8.280 nan 0.000 0.549 110 C N 1.639 120.843 119.300 -0.160 0.000 2.703 110 C HA -0.066 4.394 4.460 0.000 0.000 0.411 110 C C 1.841 176.851 174.990 0.035 0.000 1.290 110 C CA -0.837 58.213 59.018 0.053 0.000 2.054 110 C CB 0.259 28.090 27.740 0.151 0.000 2.732 110 C HN 0.500 nan 8.230 nan 0.000 0.650 111 D N 0.635 121.103 120.400 0.114 0.000 2.117 111 D HA 0.038 4.678 4.640 0.000 0.000 0.198 111 D C 0.278 176.592 176.300 0.024 0.000 0.982 111 D CA 1.569 55.621 54.000 0.086 0.000 0.828 111 D CB 0.221 41.107 40.800 0.142 0.000 0.967 111 D HN 0.530 nan 8.370 nan 0.000 0.464 112 I N 0.828 121.422 120.570 0.041 0.000 2.607 112 I HA 0.228 4.398 4.170 0.000 0.000 0.290 112 I C -0.874 175.256 176.117 0.023 0.000 1.129 112 I CA -0.507 60.802 61.300 0.014 0.000 1.042 112 I CB 2.765 40.779 38.000 0.023 0.000 1.242 112 I HN -0.287 nan 8.210 nan 0.000 0.421 113 L N 6.572 127.793 121.223 -0.003 0.000 2.329 113 L HA 0.658 4.998 4.340 0.000 0.000 0.279 113 L C -0.748 176.124 176.870 0.003 0.000 1.014 113 L CA -0.711 54.128 54.840 -0.001 0.000 0.814 113 L CB 2.187 44.232 42.059 -0.023 0.000 1.257 113 L HN 0.442 nan 8.230 nan 0.000 0.424 114 I N 1.913 122.490 120.570 0.013 0.000 2.545 114 I HA 0.658 4.828 4.170 0.000 0.000 0.292 114 I C -0.278 175.853 176.117 0.023 0.000 1.040 114 I CA -0.502 60.807 61.300 0.016 0.000 1.068 114 I CB 2.218 40.225 38.000 0.013 0.000 1.251 114 I HN 0.628 nan 8.210 nan 0.000 0.424 115 A N 3.802 126.646 122.820 0.040 0.000 2.365 115 A HA 0.676 4.996 4.320 0.000 0.000 0.318 115 A C -0.250 177.353 177.584 0.032 0.000 1.091 115 A CA -0.519 51.550 52.037 0.053 0.000 0.763 115 A CB 1.694 20.775 19.000 0.136 0.000 1.248 115 A HN 0.646 nan 8.150 nan 0.000 0.442 116 S N 0.307 116.021 115.700 0.024 0.000 2.573 116 S HA 0.054 4.524 4.470 0.000 0.000 0.277 116 S C 1.042 175.677 174.600 0.058 0.000 1.346 116 S CA 0.236 58.470 58.200 0.056 0.000 1.034 116 S CB 0.226 63.516 63.200 0.150 0.000 0.879 116 S HN 0.686 nan 8.310 nan 0.000 0.528 117 E N 1.994 122.233 120.200 0.063 0.000 2.209 117 E HA -0.170 4.180 4.350 0.000 0.000 0.196 117 E C 1.018 177.625 176.600 0.011 0.000 0.993 117 E CA 1.005 57.428 56.400 0.038 0.000 0.819 117 E CB -0.123 29.597 29.700 0.034 0.000 0.745 117 E HN 0.544 nan 8.360 nan 0.000 0.477 118 N N 0.375 119.089 118.700 0.022 0.000 2.467 118 N HA 0.035 4.775 4.740 0.000 0.000 0.184 118 N C 0.023 175.475 175.510 -0.097 0.000 1.106 118 N CA 0.284 53.305 53.050 -0.050 0.000 0.892 118 N CB 0.137 38.575 38.487 -0.080 0.000 0.969 118 N HN 0.046 nan 8.380 nan 0.000 0.454 119 A N 1.508 124.276 122.820 -0.086 0.000 2.445 119 A HA 0.355 4.675 4.320 0.000 0.000 0.242 119 A C 0.528 177.923 177.584 -0.315 0.000 1.075 119 A CA 0.031 51.925 52.037 -0.239 0.000 0.777 119 A CB 0.247 19.111 19.000 -0.226 0.000 1.013 119 A HN 0.317 nan 8.150 nan 0.000 0.493 120 K N 0.414 120.492 120.400 -0.536 0.000 2.556 120 K HA 0.739 5.059 4.320 0.000 0.000 0.274 120 K C -1.856 174.436 176.600 -0.514 0.000 0.966 120 K CA -0.684 55.369 56.287 -0.391 0.000 0.865 120 K CB 1.508 33.771 32.500 -0.396 0.000 1.444 120 K HN 0.354 nan 8.250 nan 0.000 0.433 121 F N 0.230 120.278 119.950 0.163 0.000 2.556 121 F HA 0.732 5.259 4.527 0.000 0.000 0.314 121 F C -0.509 175.415 175.800 0.207 0.000 1.106 121 F CA -0.539 57.557 58.000 0.160 0.000 0.911 121 F CB 2.656 41.698 39.000 0.070 0.000 1.190 121 F HN 0.869 nan 8.300 nan 0.000 0.448 122 A N 1.524 124.519 122.820 0.291 0.000 2.594 122 A HA 0.626 4.946 4.320 0.000 0.000 0.295 122 A C -2.112 175.502 177.584 0.051 0.000 1.071 122 A CA -0.656 51.437 52.037 0.094 0.000 0.685 122 A CB 1.820 20.711 19.000 -0.182 0.000 1.285 122 A HN 0.601 nan 8.150 nan 0.000 0.405 123 D N 1.198 121.603 120.400 0.007 0.000 2.453 123 D HA 0.450 5.090 4.640 0.000 0.000 0.238 123 D C 0.822 177.091 176.300 -0.052 0.000 1.088 123 D CA 0.435 54.442 54.000 0.012 0.000 0.854 123 D CB 1.260 42.104 40.800 0.073 0.000 1.076 123 D HN 0.518 nan 8.370 nan 0.000 0.533 124 T N 0.079 114.556 114.554 -0.127 0.000 3.145 124 T HA 0.092 4.442 4.350 0.000 0.000 0.255 124 T C 1.242 175.863 174.700 -0.131 0.000 1.039 124 T CA 0.083 62.102 62.100 -0.135 0.000 0.928 124 T CB -0.371 68.405 68.868 -0.153 0.000 1.029 124 T HN 0.330 nan 8.240 nan 0.000 0.554 125 H N 1.900 120.912 119.070 -0.096 0.000 2.321 125 H HA 0.027 4.583 4.556 0.000 0.000 0.295 125 H C 2.603 177.841 175.328 -0.149 0.000 1.102 125 H CA 2.292 58.263 56.048 -0.127 0.000 1.266 125 H CB -0.308 29.359 29.762 -0.157 0.000 1.363 125 H HN 0.571 nan 8.280 nan 0.000 0.492 126 A N 0.585 123.392 122.820 -0.022 0.000 1.873 126 A HA -0.201 4.119 4.320 0.000 0.000 0.215 126 A C 2.258 179.814 177.584 -0.047 0.000 1.186 126 A CA 1.662 53.648 52.037 -0.085 0.000 0.616 126 A CB -0.564 18.386 19.000 -0.084 0.000 0.823 126 A HN 0.322 nan 8.150 nan 0.000 0.442 127 R N -0.249 120.225 120.500 -0.043 0.000 2.113 127 R HA -0.168 4.173 4.340 0.000 0.000 0.244 127 R C 1.801 178.092 176.300 -0.016 0.000 1.142 127 R CA 2.235 58.315 56.100 -0.034 0.000 0.953 127 R CB -0.438 29.827 30.300 -0.058 0.000 0.860 127 R HN 0.561 nan 8.270 nan 0.000 0.438 128 V N -2.934 116.965 119.914 -0.025 0.000 3.649 128 V HA 0.380 4.500 4.120 0.000 0.000 0.275 128 V C 0.849 176.975 176.094 0.053 0.000 1.281 128 V CA 0.407 62.705 62.300 -0.003 0.000 1.143 128 V CB -0.079 31.722 31.823 -0.037 0.000 0.892 128 V HN 0.460 nan 8.190 nan 0.000 0.441 129 G N 0.776 109.617 108.800 0.068 0.000 2.225 129 G HA2 -0.216 3.744 3.960 0.000 0.000 0.264 129 G HA3 -0.216 3.744 3.960 0.000 0.000 0.264 129 G C -0.354 174.702 174.900 0.260 0.000 1.060 129 G CA 0.642 45.867 45.100 0.209 0.000 0.833 129 G HN 0.624 nan 8.290 nan 0.000 0.498 130 L N -0.541 120.688 121.223 0.011 0.000 2.341 130 L HA 0.732 5.072 4.340 0.000 0.000 0.267 130 L C 0.440 177.126 176.870 -0.307 0.000 1.009 130 L CA -1.355 53.478 54.840 -0.012 0.000 0.819 130 L CB 1.736 43.852 42.059 0.096 0.000 1.323 130 L HN 0.024 nan 8.230 nan 0.000 0.425 131 M N 2.788 122.148 119.600 -0.401 0.000 2.423 131 M HA 0.429 4.909 4.480 0.000 0.000 0.335 131 M C -2.401 173.679 176.300 -0.366 0.000 1.177 131 M CA -2.144 52.888 55.300 -0.447 0.000 1.038 131 M CB 1.250 33.594 32.600 -0.427 0.000 1.641 131 M HN 0.196 nan 8.290 nan 0.000 0.455 132 P HA 0.209 nan 4.420 nan 0.000 0.275 132 P C 0.138 177.302 177.300 -0.226 0.000 1.227 132 P CA 0.043 62.762 63.100 -0.635 0.000 0.781 132 P CB 0.452 31.709 31.700 -0.737 0.000 0.906 133 T N -3.312 111.193 114.554 -0.082 0.000 3.058 133 T HA 0.180 4.530 4.350 0.000 0.000 0.278 133 T C -0.105 174.793 174.700 0.330 0.000 0.974 133 T CA -0.121 62.018 62.100 0.064 0.000 0.893 133 T CB -0.275 68.630 68.868 0.061 0.000 1.138 133 T HN 0.234 nan 8.240 nan 0.000 0.529 134 W N 1.925 123.253 121.300 0.046 0.000 2.570 134 W HA 0.678 5.338 4.660 0.000 0.000 0.410 134 W C 1.407 177.885 176.519 -0.070 0.000 0.889 134 W CA -1.061 56.350 57.345 0.110 0.000 2.386 134 W CB -0.072 29.541 29.460 0.255 0.000 1.228 134 W HN 0.480 nan 8.180 nan 0.000 0.692 135 G N 0.470 109.326 108.800 0.093 0.000 2.176 135 G HA2 -0.376 3.584 3.960 0.000 0.000 0.253 135 G HA3 -0.376 3.584 3.960 0.000 0.000 0.253 135 G C 1.134 175.978 174.900 -0.094 0.000 0.979 135 G CA 0.344 45.408 45.100 -0.059 0.000 0.641 135 G HN 0.383 nan 8.290 nan 0.000 0.530 136 L N 1.524 122.711 121.223 -0.059 0.000 2.013 136 L HA -0.105 4.235 4.340 0.000 0.000 0.212 136 L C 2.990 179.809 176.870 -0.085 0.000 1.073 136 L CA 3.029 57.834 54.840 -0.059 0.000 0.753 136 L CB -0.278 41.769 42.059 -0.020 0.000 0.890 136 L HN 0.660 nan 8.230 nan 0.000 0.432 137 S N -2.245 113.390 115.700 -0.109 0.000 2.515 137 S HA -0.044 4.426 4.470 0.000 0.000 0.231 137 S C 1.515 176.071 174.600 -0.073 0.000 0.987 137 S CA 0.802 58.943 58.200 -0.098 0.000 0.936 137 S CB -0.176 62.952 63.200 -0.120 0.000 0.766 137 S HN 0.288 nan 8.310 nan 0.000 0.528 138 V N 1.549 121.421 119.914 -0.071 0.000 2.521 138 V HA 0.157 4.277 4.120 0.000 0.000 0.239 138 V C 2.698 178.748 176.094 -0.073 0.000 1.053 138 V CA 0.932 63.196 62.300 -0.059 0.000 1.073 138 V CB -0.478 31.316 31.823 -0.048 0.000 0.746 138 V HN 0.365 nan 8.190 nan 0.000 0.476 139 R N -0.312 120.128 120.500 -0.100 0.000 2.161 139 R HA 0.045 4.385 4.340 0.000 0.000 0.213 139 R C 2.128 178.367 176.300 -0.102 0.000 1.055 139 R CA 0.685 56.715 56.100 -0.117 0.000 0.996 139 R CB -0.310 29.883 30.300 -0.180 0.000 0.901 139 R HN 0.315 nan 8.270 nan 0.000 0.456 140 L N 1.997 123.168 121.223 -0.087 0.000 2.005 140 L HA -0.042 4.298 4.340 0.000 0.000 0.207 140 L C -1.047 175.780 176.870 -0.072 0.000 1.072 140 L CA 1.898 56.692 54.840 -0.076 0.000 0.744 140 L CB -0.855 41.173 42.059 -0.052 0.000 0.895 140 L HN -0.008 nan 8.230 nan 0.000 0.433 141 P HA -0.218 nan 4.420 nan 0.000 0.217 141 P C 1.460 178.727 177.300 -0.056 0.000 1.150 141 P CA 1.329 64.397 63.100 -0.053 0.000 0.832 141 P CB -0.145 31.528 31.700 -0.045 0.000 0.787 142 Q N 0.300 120.064 119.800 -0.060 0.000 2.135 142 Q HA -0.191 4.150 4.340 0.000 0.000 0.204 142 Q C 1.579 177.537 176.000 -0.070 0.000 0.981 142 Q CA 1.748 57.515 55.803 -0.059 0.000 0.856 142 Q CB -0.101 28.599 28.738 -0.063 0.000 0.902 142 Q HN 0.229 nan 8.270 nan 0.000 0.425 143 K N -1.293 119.055 120.400 -0.087 0.000 2.367 143 K HA 0.107 4.428 4.320 0.000 0.000 0.195 143 K C 1.222 177.755 176.600 -0.111 0.000 1.060 143 K CA 0.238 56.463 56.287 -0.103 0.000 1.022 143 K CB 1.061 33.486 32.500 -0.124 0.000 0.894 143 K HN 0.010 nan 8.250 nan 0.000 0.540 144 V N 0.318 120.171 119.914 -0.102 0.000 3.556 144 V HA 0.257 4.377 4.120 0.000 0.000 0.287 144 V C -0.095 175.958 176.094 -0.068 0.000 1.422 144 V CA 0.649 62.890 62.300 -0.099 0.000 1.038 144 V CB 0.820 32.574 31.823 -0.116 0.000 0.850 144 V HN 0.492 nan 8.190 nan 0.000 0.437 145 G N -0.626 108.139 108.800 -0.058 0.000 2.675 145 G HA2 -0.116 3.844 3.960 0.000 0.000 0.686 145 G HA3 -0.116 3.844 3.960 0.000 0.000 0.686 145 G C 0.153 175.030 174.900 -0.039 0.000 1.215 145 G CA -0.420 44.654 45.100 -0.044 0.000 0.777 145 G HN 0.230 nan 8.290 nan 0.000 0.638 146 V N 1.870 121.765 119.914 -0.032 0.000 2.237 146 V HA -0.037 4.083 4.120 0.000 0.000 0.245 146 V C 3.212 179.290 176.094 -0.027 0.000 1.046 146 V CA 3.391 65.673 62.300 -0.029 0.000 1.007 146 V CB -1.246 30.563 31.823 -0.024 0.000 0.638 146 V HN 1.597 nan 8.190 nan 0.000 0.445 147 G N -0.419 108.368 108.800 -0.023 0.000 2.418 147 G HA2 -0.231 3.730 3.960 0.000 0.000 0.217 147 G HA3 -0.231 3.730 3.960 0.000 0.000 0.217 147 G C 1.575 176.463 174.900 -0.020 0.000 1.158 147 G CA 1.078 46.166 45.100 -0.019 0.000 0.771 147 G HN 0.406 nan 8.290 nan 0.000 0.545 148 L N 1.321 122.531 121.223 -0.022 0.000 2.093 148 L HA 0.239 4.579 4.340 0.000 0.000 0.208 148 L C 3.042 179.899 176.870 -0.023 0.000 1.085 148 L CA 1.862 56.690 54.840 -0.021 0.000 0.755 148 L CB -0.742 41.302 42.059 -0.025 0.000 0.904 148 L HN 0.234 nan 8.230 nan 0.000 0.435 149 A N -0.363 122.439 122.820 -0.031 0.000 1.902 149 A HA -0.225 4.095 4.320 0.000 0.000 0.217 149 A C 2.421 179.988 177.584 -0.027 0.000 1.181 149 A CA 1.815 53.833 52.037 -0.032 0.000 0.623 149 A CB -0.508 18.467 19.000 -0.041 0.000 0.818 149 A HN 0.487 nan 8.150 nan 0.000 0.443 150 R N -1.096 119.388 120.500 -0.028 0.000 2.081 150 R HA -0.103 4.237 4.340 0.000 0.000 0.235 150 R C 2.542 178.829 176.300 -0.023 0.000 1.131 150 R CA 1.465 57.548 56.100 -0.028 0.000 0.960 150 R CB -0.324 29.960 30.300 -0.026 0.000 0.856 150 R HN 0.592 nan 8.270 nan 0.000 0.436 151 R N 0.901 121.390 120.500 -0.017 0.000 2.073 151 R HA -0.120 4.220 4.340 0.000 0.000 0.234 151 R C 2.257 178.550 176.300 -0.011 0.000 1.134 151 R CA 1.679 57.772 56.100 -0.012 0.000 0.952 151 R CB -0.134 30.161 30.300 -0.007 0.000 0.850 151 R HN 0.149 nan 8.270 nan 0.000 0.433 152 M N -0.181 119.415 119.600 -0.007 0.000 2.065 152 M HA -0.184 4.296 4.480 0.000 0.000 0.259 152 M C 2.368 178.661 176.300 -0.012 0.000 1.069 152 M CA 2.010 57.309 55.300 -0.001 0.000 1.110 152 M CB -0.163 32.444 32.600 0.013 0.000 1.328 152 M HN 0.147 nan 8.290 nan 0.000 0.405 153 S N 0.485 116.176 115.700 -0.015 0.000 2.402 153 S HA -0.014 4.456 4.470 0.000 0.000 0.229 153 S C 1.806 176.386 174.600 -0.033 0.000 1.021 153 S CA 1.010 59.198 58.200 -0.019 0.000 0.974 153 S CB -0.275 62.907 63.200 -0.031 0.000 0.800 153 S HN 0.381 nan 8.310 nan 0.000 0.484 154 L N 0.989 122.192 121.223 -0.032 0.000 2.307 154 L HA 0.020 4.360 4.340 0.000 0.000 0.211 154 L C 2.740 179.591 176.870 -0.031 0.000 1.099 154 L CA 1.292 56.111 54.840 -0.034 0.000 0.816 154 L CB -0.850 41.191 42.059 -0.030 0.000 0.952 154 L HN 0.424 nan 8.230 nan 0.000 0.455 155 T N -3.842 110.694 114.554 -0.030 0.000 2.976 155 T HA 0.118 4.468 4.350 0.000 0.000 0.257 155 T C 1.659 176.329 174.700 -0.051 0.000 1.051 155 T CA 0.725 62.805 62.100 -0.033 0.000 1.141 155 T CB 0.176 69.030 68.868 -0.024 0.000 0.881 155 T HN 0.384 nan 8.240 nan 0.000 0.461 156 G N 1.742 110.506 108.800 -0.061 0.000 2.162 156 G HA2 -0.208 3.752 3.960 0.000 0.000 0.260 156 G HA3 -0.208 3.752 3.960 0.000 0.000 0.260 156 G C -0.304 174.503 174.900 -0.155 0.000 0.976 156 G CA 0.212 45.252 45.100 -0.100 0.000 0.655 156 G HN 0.620 nan 8.290 nan 0.000 0.533 157 D N -0.492 119.848 120.400 -0.101 0.000 2.344 157 D HA 0.430 5.070 4.640 0.000 0.000 0.244 157 D C 0.620 176.880 176.300 -0.065 0.000 1.134 157 D CA -0.100 53.844 54.000 -0.094 0.000 0.930 157 D CB 0.317 41.112 40.800 -0.009 0.000 1.175 157 D HN 0.145 nan 8.370 nan 0.000 0.437 158 Y N 0.395 120.710 120.300 0.026 0.000 2.411 158 Y HA 0.187 4.737 4.550 0.000 0.000 0.333 158 Y C 0.519 176.456 175.900 0.061 0.000 1.186 158 Y CA -0.397 57.728 58.100 0.042 0.000 1.381 158 Y CB 0.461 38.935 38.460 0.023 0.000 1.273 158 Y HN 0.150 nan 8.280 nan 0.000 0.546 159 L N 3.926 125.334 121.223 0.308 0.000 2.272 159 L HA 0.426 4.766 4.340 0.000 0.000 0.289 159 L C 0.201 177.225 176.870 0.256 0.000 1.032 159 L CA -0.334 54.646 54.840 0.233 0.000 0.810 159 L CB 0.599 42.784 42.059 0.210 0.000 1.205 159 L HN 0.714 nan 8.230 nan 0.000 0.422 160 S N 3.763 119.559 115.700 0.159 0.000 2.600 160 S HA 0.427 4.897 4.470 0.000 0.000 0.265 160 S C 1.359 176.060 174.600 0.169 0.000 1.325 160 S CA -0.061 58.208 58.200 0.114 0.000 1.002 160 S CB 1.086 64.322 63.200 0.061 0.000 0.921 160 S HN 0.905 nan 8.310 nan 0.000 0.554 161 A N 1.012 123.910 122.820 0.129 0.000 1.902 161 A HA -0.101 4.219 4.320 0.000 0.000 0.217 161 A C 2.369 180.015 177.584 0.102 0.000 1.181 161 A CA 1.320 53.456 52.037 0.164 0.000 0.623 161 A CB -0.923 18.134 19.000 0.095 0.000 0.818 161 A HN 0.817 nan 8.150 nan 0.000 0.443 162 Q N -0.080 119.757 119.800 0.062 0.000 2.079 162 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 162 Q C 1.432 177.450 176.000 0.030 0.000 0.974 162 Q CA 1.633 57.459 55.803 0.038 0.000 0.840 162 Q CB -0.461 28.292 28.738 0.026 0.000 0.898 162 Q HN 0.631 nan 8.270 nan 0.000 0.430 163 D N 0.391 120.815 120.400 0.040 0.000 2.178 163 D HA -0.057 4.583 4.640 0.000 0.000 0.202 163 D C 1.701 178.002 176.300 0.002 0.000 0.974 163 D CA 1.154 55.169 54.000 0.025 0.000 0.841 163 D CB -0.072 40.750 40.800 0.037 0.000 0.953 163 D HN 0.214 nan 8.370 nan 0.000 0.478 164 A N 0.628 123.455 122.820 0.011 0.000 1.933 164 A HA -0.136 4.184 4.320 0.000 0.000 0.218 164 A C 2.123 179.657 177.584 -0.083 0.000 1.175 164 A CA 0.932 52.916 52.037 -0.089 0.000 0.628 164 A CB -0.639 18.277 19.000 -0.140 0.000 0.814 164 A HN 0.248 nan 8.150 nan 0.000 0.444 165 L N -0.118 121.089 121.223 -0.026 0.000 2.027 165 L HA -0.097 4.243 4.340 0.000 0.000 0.206 165 L C 2.466 179.318 176.870 -0.030 0.000 1.074 165 L CA 2.413 57.238 54.840 -0.025 0.000 0.745 165 L CB -0.613 41.445 42.059 -0.001 0.000 0.898 165 L HN 0.475 nan 8.230 nan 0.000 0.433 166 R N -0.519 119.969 120.500 -0.021 0.000 2.091 166 R HA -0.163 4.177 4.340 0.000 0.000 0.238 166 R C 2.002 178.283 176.300 -0.031 0.000 1.136 166 R CA 1.527 57.615 56.100 -0.020 0.000 0.959 166 R CB -0.381 29.913 30.300 -0.011 0.000 0.856 166 R HN 0.499 nan 8.270 nan 0.000 0.437 167 A N -0.778 122.015 122.820 -0.044 0.000 2.119 167 A HA 0.169 4.489 4.320 0.000 0.000 0.216 167 A C 1.519 179.061 177.584 -0.070 0.000 1.152 167 A CA 1.022 53.025 52.037 -0.056 0.000 0.708 167 A CB -0.139 18.820 19.000 -0.069 0.000 0.805 167 A HN 0.637 nan 8.150 nan 0.000 0.460 168 G N -1.799 106.954 108.800 -0.077 0.000 2.159 168 G HA2 -0.216 3.744 3.960 0.000 0.000 0.227 168 G HA3 -0.216 3.744 3.960 0.000 0.000 0.227 168 G C 0.738 175.569 174.900 -0.115 0.000 0.986 168 G CA 0.519 45.570 45.100 -0.082 0.000 0.651 168 G HN 0.844 nan 8.290 nan 0.000 0.523 169 L N 0.746 121.871 121.223 -0.163 0.000 2.156 169 L HA 0.479 4.819 4.340 0.000 0.000 0.208 169 L C 1.471 178.209 176.870 -0.221 0.000 1.095 169 L CA 2.128 56.824 54.840 -0.241 0.000 0.770 169 L CB 0.093 41.909 42.059 -0.405 0.000 0.914 169 L HN 0.926 nan 8.230 nan 0.000 0.439 170 V N -4.689 115.127 119.914 -0.164 0.000 2.960 170 V HA 0.497 4.617 4.120 0.000 0.000 0.315 170 V C 1.003 177.064 176.094 -0.055 0.000 1.087 170 V CA 0.073 62.319 62.300 -0.091 0.000 0.982 170 V CB 1.030 32.831 31.823 -0.036 0.000 1.039 170 V HN 0.249 nan 8.190 nan 0.000 0.437 171 T N -1.470 113.064 114.554 -0.034 0.000 3.057 171 T HA 0.300 4.651 4.350 0.000 0.000 0.254 171 T C 0.380 175.072 174.700 -0.012 0.000 1.094 171 T CA 0.997 63.082 62.100 -0.025 0.000 1.088 171 T CB -0.136 68.719 68.868 -0.021 0.000 0.934 171 T HN 1.007 nan 8.240 nan 0.000 0.497 172 E N -0.221 119.977 120.200 -0.003 0.000 2.378 172 E HA 0.503 4.853 4.350 0.000 0.000 0.283 172 E C -2.245 174.364 176.600 0.015 0.000 0.979 172 E CA -0.756 55.646 56.400 0.005 0.000 0.795 172 E CB 2.429 32.132 29.700 0.004 0.000 1.221 172 E HN 0.045 nan 8.360 nan 0.000 0.428 173 V N 3.799 123.723 119.914 0.017 0.000 2.487 173 V HA 0.593 4.713 4.120 0.000 0.000 0.298 173 V C -0.187 175.919 176.094 0.019 0.000 1.028 173 V CA -0.608 61.708 62.300 0.026 0.000 0.860 173 V CB 1.421 33.264 31.823 0.032 0.000 0.991 173 V HN 0.529 nan 8.190 nan 0.000 0.427 174 V N 1.808 121.734 119.914 0.019 0.000 3.102 174 V HA 1.008 5.128 4.120 0.000 0.000 0.312 174 V C 0.292 176.399 176.094 0.022 0.000 1.135 174 V CA -1.008 61.300 62.300 0.014 0.000 1.022 174 V CB 1.737 33.561 31.823 0.003 0.000 1.056 174 V HN 1.150 nan 8.190 nan 0.000 0.436 175 A N 0.155 122.989 122.820 0.023 0.000 2.555 175 A HA 0.230 4.551 4.320 0.000 0.000 0.233 175 A C 1.020 178.636 177.584 0.053 0.000 1.060 175 A CA 0.953 53.015 52.037 0.043 0.000 0.759 175 A CB -0.657 18.363 19.000 0.034 0.000 0.995 175 A HN 1.407 nan 8.150 nan 0.000 0.506 176 H N 1.067 120.134 119.070 -0.005 0.000 2.353 176 H HA -0.181 4.375 4.556 0.000 0.000 0.298 176 H C 1.496 176.825 175.328 0.001 0.000 1.103 176 H CA 2.765 58.810 56.048 -0.005 0.000 1.293 176 H CB 0.109 29.865 29.762 -0.010 0.000 1.372 176 H HN 0.849 nan 8.280 nan 0.000 0.501 177 D N -0.871 119.546 120.400 0.027 0.000 2.350 177 D HA -0.110 4.530 4.640 0.000 0.000 0.216 177 D C 0.690 176.960 176.300 -0.049 0.000 0.968 177 D CA 0.852 54.842 54.000 -0.016 0.000 0.894 177 D CB -0.243 40.580 40.800 0.038 0.000 0.909 177 D HN 0.426 nan 8.370 nan 0.000 0.520 178 D N -0.419 119.952 120.400 -0.049 0.000 2.369 178 D HA 0.049 4.689 4.640 0.000 0.000 0.211 178 D C 1.845 178.113 176.300 -0.053 0.000 1.077 178 D CA -0.259 53.718 54.000 -0.037 0.000 0.842 178 D CB 0.383 41.174 40.800 -0.014 0.000 0.947 178 D HN 0.143 nan 8.370 nan 0.000 0.509 179 L N 0.680 121.841 121.223 -0.103 0.000 1.970 179 L HA -0.142 4.198 4.340 0.000 0.000 0.212 179 L C 1.771 178.608 176.870 -0.054 0.000 1.071 179 L CA 1.671 56.457 54.840 -0.091 0.000 0.751 179 L CB -0.473 41.486 42.059 -0.166 0.000 0.889 179 L HN -0.008 nan 8.230 nan 0.000 0.432 180 L N -0.804 120.384 121.223 -0.059 0.000 2.156 180 L HA -0.131 4.209 4.340 0.000 0.000 0.208 180 L C 2.417 179.280 176.870 -0.012 0.000 1.095 180 L CA 1.727 56.554 54.840 -0.023 0.000 0.770 180 L CB -1.752 40.296 42.059 -0.017 0.000 0.914 180 L HN 0.375 nan 8.230 nan 0.000 0.439 181 T N 0.600 115.143 114.554 -0.018 0.000 2.635 181 T HA -0.235 4.115 4.350 0.000 0.000 0.267 181 T C 1.999 176.697 174.700 -0.003 0.000 1.040 181 T CA 1.728 63.823 62.100 -0.009 0.000 1.156 181 T CB -0.194 68.668 68.868 -0.011 0.000 0.863 181 T HN 0.448 nan 8.240 nan 0.000 0.430 182 A N 1.332 124.148 122.820 -0.006 0.000 1.902 182 A HA 0.185 4.505 4.320 0.000 0.000 0.217 182 A C 2.665 180.253 177.584 0.007 0.000 1.181 182 A CA 1.853 53.890 52.037 -0.000 0.000 0.623 182 A CB -1.124 17.874 19.000 -0.003 0.000 0.818 182 A HN 0.524 nan 8.150 nan 0.000 0.443 183 A N -0.255 122.570 122.820 0.008 0.000 1.933 183 A HA -0.163 4.157 4.320 0.000 0.000 0.218 183 A C 2.236 179.833 177.584 0.023 0.000 1.175 183 A CA 1.509 53.558 52.037 0.020 0.000 0.628 183 A CB -0.459 18.557 19.000 0.028 0.000 0.814 183 A HN 0.543 nan 8.150 nan 0.000 0.444 184 R N -0.779 119.731 120.500 0.017 0.000 2.115 184 R HA -0.063 4.277 4.340 0.000 0.000 0.230 184 R C 2.432 178.741 176.300 0.015 0.000 1.111 184 R CA 1.279 57.389 56.100 0.017 0.000 0.976 184 R CB -0.252 30.055 30.300 0.012 0.000 0.870 184 R HN 0.506 nan 8.270 nan 0.000 0.445 185 R N 0.049 120.556 120.500 0.012 0.000 2.073 185 R HA -0.091 4.249 4.340 0.000 0.000 0.234 185 R C 2.290 178.598 176.300 0.014 0.000 1.134 185 R CA 1.436 57.543 56.100 0.011 0.000 0.952 185 R CB -0.415 29.890 30.300 0.009 0.000 0.850 185 R HN 0.064 nan 8.270 nan 0.000 0.433 186 V N 1.093 121.017 119.914 0.017 0.000 2.358 186 V HA -0.226 3.895 4.120 0.000 0.000 0.246 186 V C 2.488 178.597 176.094 0.024 0.000 1.047 186 V CA 1.920 64.232 62.300 0.020 0.000 1.035 186 V CB -0.742 31.093 31.823 0.021 0.000 0.658 186 V HN 0.398 nan 8.190 nan 0.000 0.452 187 A N 0.125 122.961 122.820 0.027 0.000 1.908 187 A HA -0.149 4.171 4.320 0.000 0.000 0.218 187 A C 2.421 180.020 177.584 0.024 0.000 1.181 187 A CA 2.192 54.247 52.037 0.030 0.000 0.627 187 A CB -0.792 18.227 19.000 0.033 0.000 0.818 187 A HN 0.578 nan 8.150 nan 0.000 0.445 188 A N -0.604 122.228 122.820 0.019 0.000 1.933 188 A HA -0.044 4.276 4.320 0.000 0.000 0.218 188 A C 2.414 180.007 177.584 0.015 0.000 1.175 188 A CA 1.968 54.014 52.037 0.016 0.000 0.628 188 A CB -0.810 18.198 19.000 0.013 0.000 0.814 188 A HN 0.459 nan 8.150 nan 0.000 0.444 189 S N -0.011 115.699 115.700 0.016 0.000 2.368 189 S HA -0.126 4.344 4.470 0.000 0.000 0.225 189 S C 1.781 176.392 174.600 0.018 0.000 1.030 189 S CA 1.527 59.736 58.200 0.016 0.000 0.999 189 S CB -0.485 62.724 63.200 0.016 0.000 0.844 189 S HN 0.572 nan 8.310 nan 0.000 0.459 190 I N 1.009 121.592 120.570 0.022 0.000 2.202 190 I HA -0.118 4.052 4.170 0.000 0.000 0.242 190 I C 2.160 178.290 176.117 0.021 0.000 1.091 190 I CA 0.857 62.171 61.300 0.024 0.000 1.368 190 I CB -0.554 37.464 38.000 0.031 0.000 1.058 190 I HN 0.136 nan 8.210 nan 0.000 0.410 191 V N 1.333 121.259 119.914 0.020 0.000 2.392 191 V HA -0.240 3.880 4.120 0.000 0.000 0.249 191 V C 2.495 178.597 176.094 0.013 0.000 1.059 191 V CA 2.165 64.475 62.300 0.016 0.000 1.051 191 V CB -1.316 30.516 31.823 0.015 0.000 0.658 191 V HN 0.607 nan 8.190 nan 0.000 0.455 192 G N -0.569 108.239 108.800 0.013 0.000 2.559 192 G HA2 -0.118 3.842 3.960 0.000 0.000 0.216 192 G HA3 -0.118 3.842 3.960 0.000 0.000 0.216 192 G C 0.625 175.531 174.900 0.010 0.000 1.126 192 G CA 0.086 45.192 45.100 0.010 0.000 0.778 192 G HN 0.585 nan 8.290 nan 0.000 0.543 193 N N -0.008 118.699 118.700 0.012 0.000 2.405 193 N HA 0.143 4.883 4.740 0.000 0.000 0.269 193 N C -0.244 175.271 175.510 0.008 0.000 1.249 193 N CA -0.752 52.304 53.050 0.011 0.000 0.974 193 N CB 0.422 38.918 38.487 0.014 0.000 1.204 193 N HN -0.045 nan 8.380 nan 0.000 0.565 194 N N 1.574 120.277 118.700 0.006 0.000 2.406 194 N HA -0.044 4.696 4.740 0.000 0.000 0.265 194 N C 0.312 175.825 175.510 0.004 0.000 1.203 194 N CA 0.220 53.272 53.050 0.004 0.000 0.945 194 N CB 0.578 39.065 38.487 0.001 0.000 1.165 194 N HN 0.449 nan 8.380 nan 0.000 0.485 195 Q N 3.525 123.328 119.800 0.005 0.000 2.167 195 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 195 Q C 2.010 178.012 176.000 0.003 0.000 0.970 195 Q CA 1.807 57.613 55.803 0.006 0.000 0.855 195 Q CB -0.668 28.074 28.738 0.007 0.000 0.911 195 Q HN 0.798 nan 8.270 nan 0.000 0.438 196 K N 1.096 121.496 120.400 0.000 0.000 2.032 196 K HA -0.039 4.281 4.320 0.000 0.000 0.209 196 K C 2.167 178.762 176.600 -0.007 0.000 1.048 196 K CA 1.766 58.051 56.287 -0.003 0.000 0.927 196 K CB -1.138 31.359 32.500 -0.004 0.000 0.712 196 K HN 0.335 nan 8.250 nan 0.000 0.441 197 A N 0.452 123.267 122.820 -0.008 0.000 1.898 197 A HA 0.074 4.394 4.320 0.000 0.000 0.216 197 A C 2.597 180.173 177.584 -0.013 0.000 1.181 197 A CA 1.604 53.632 52.037 -0.014 0.000 0.620 197 A CB -0.488 18.505 19.000 -0.012 0.000 0.819 197 A HN 0.303 nan 8.150 nan 0.000 0.442 198 V N 0.243 120.156 119.914 -0.002 0.000 2.252 198 V HA -0.342 3.778 4.120 0.000 0.000 0.249 198 V C 2.708 178.801 176.094 -0.001 0.000 1.056 198 V CA 2.537 64.841 62.300 0.008 0.000 1.022 198 V CB -0.811 31.022 31.823 0.017 0.000 0.641 198 V HN 0.559 nan 8.190 nan 0.000 0.445 199 R N -0.215 120.283 120.500 -0.004 0.000 2.075 199 R HA -0.048 4.292 4.340 0.000 0.000 0.232 199 R C 2.428 178.713 176.300 -0.024 0.000 1.126 199 R CA 1.343 57.438 56.100 -0.008 0.000 0.963 199 R CB -0.585 29.717 30.300 0.003 0.000 0.858 199 R HN 0.542 nan 8.270 nan 0.000 0.435 200 A N 1.249 124.053 122.820 -0.027 0.000 1.902 200 A HA -0.150 4.170 4.320 0.000 0.000 0.217 200 A C 2.052 179.594 177.584 -0.071 0.000 1.181 200 A CA 1.056 53.069 52.037 -0.039 0.000 0.623 200 A CB -0.409 18.570 19.000 -0.035 0.000 0.818 200 A HN 0.207 nan 8.150 nan 0.000 0.443 201 L N -0.931 120.244 121.223 -0.080 0.000 2.056 201 L HA -0.033 4.307 4.340 0.000 0.000 0.207 201 L C 2.198 178.987 176.870 -0.136 0.000 1.078 201 L CA 1.804 56.556 54.840 -0.146 0.000 0.749 201 L CB -0.710 41.276 42.059 -0.122 0.000 0.901 201 L HN 0.334 nan 8.230 nan 0.000 0.433 202 L N -0.379 120.811 121.223 -0.055 0.000 2.093 202 L HA -0.179 4.161 4.340 0.000 0.000 0.208 202 L C 2.142 178.836 176.870 -0.294 0.000 1.085 202 L CA 1.914 56.690 54.840 -0.108 0.000 0.755 202 L CB -0.925 41.048 42.059 -0.142 0.000 0.904 202 L HN 0.371 nan 8.230 nan 0.000 0.435 203 D N -1.437 118.870 120.400 -0.154 0.000 2.123 203 D HA -0.219 4.421 4.640 0.000 0.000 0.196 203 D C 2.344 178.639 176.300 -0.009 0.000 0.992 203 D CA 1.438 55.407 54.000 -0.052 0.000 0.833 203 D CB -0.005 40.794 40.800 -0.002 0.000 0.954 203 D HN 0.389 nan 8.370 nan 0.000 0.455 204 S N -1.678 113.988 115.700 -0.058 0.000 2.355 204 S HA -0.176 4.294 4.470 0.000 0.000 0.222 204 S C 1.926 176.526 174.600 -0.001 0.000 1.031 204 S CA 0.776 58.941 58.200 -0.059 0.000 0.993 204 S CB -0.531 62.583 63.200 -0.143 0.000 0.859 204 S HN 0.304 nan 8.310 nan 0.000 0.453 205 Y N 1.624 121.902 120.300 -0.037 0.000 2.165 205 Y HA -0.133 4.417 4.550 0.000 0.000 0.286 205 Y C 2.391 178.351 175.900 0.101 0.000 1.155 205 Y CA 1.730 59.831 58.100 0.002 0.000 1.164 205 Y CB -1.043 37.397 38.460 -0.034 0.000 0.978 205 Y HN 0.557 nan 8.280 nan 0.000 0.513 206 H N -1.765 117.417 119.070 0.187 0.000 2.353 206 H HA -0.142 4.414 4.556 0.000 0.000 0.300 206 H C 2.519 177.898 175.328 0.085 0.000 1.090 206 H CA 1.002 57.120 56.048 0.118 0.000 1.327 206 H CB 0.094 29.920 29.762 0.106 0.000 1.383 206 H HN 0.268 nan 8.280 nan 0.000 0.508 207 R N 1.384 122.004 120.500 0.200 0.000 2.081 207 R HA -0.088 4.252 4.340 0.000 0.000 0.235 207 R C 2.094 178.449 176.300 0.092 0.000 1.131 207 R CA 1.585 57.754 56.100 0.115 0.000 0.960 207 R CB -1.460 28.883 30.300 0.073 0.000 0.856 207 R HN 0.331 nan 8.270 nan 0.000 0.436 208 I N 0.822 121.452 120.570 0.100 0.000 2.179 208 I HA -0.230 3.941 4.170 0.000 0.000 0.242 208 I C 2.468 178.638 176.117 0.089 0.000 1.088 208 I CA 1.992 63.343 61.300 0.086 0.000 1.357 208 I CB -0.298 37.761 38.000 0.099 0.000 1.051 208 I HN 0.420 nan 8.210 nan 0.000 0.409 209 D N 0.805 121.275 120.400 0.116 0.000 2.117 209 D HA -0.184 4.457 4.640 0.000 0.000 0.197 209 D C 2.174 178.508 176.300 0.057 0.000 0.987 209 D CA 1.530 55.579 54.000 0.083 0.000 0.829 209 D CB 0.051 40.907 40.800 0.093 0.000 0.961 209 D HN 0.304 nan 8.370 nan 0.000 0.460 210 A N 0.095 122.955 122.820 0.066 0.000 1.902 210 A HA -0.113 4.208 4.320 0.000 0.000 0.217 210 A C 2.184 179.793 177.584 0.041 0.000 1.181 210 A CA 1.530 53.596 52.037 0.050 0.000 0.623 210 A CB -0.965 18.068 19.000 0.055 0.000 0.818 210 A HN 0.417 nan 8.150 nan 0.000 0.443 211 L N -0.201 121.047 121.223 0.042 0.000 2.042 211 L HA -0.210 4.130 4.340 0.000 0.000 0.210 211 L C 2.234 179.120 176.870 0.027 0.000 1.076 211 L CA 2.477 57.335 54.840 0.030 0.000 0.749 211 L CB -0.612 41.465 42.059 0.029 0.000 0.893 211 L HN 0.513 nan 8.230 nan 0.000 0.432 212 Q N -1.238 118.581 119.800 0.031 0.000 2.331 212 Q HA -0.035 4.306 4.340 0.000 0.000 0.203 212 Q C 1.589 177.602 176.000 0.023 0.000 0.944 212 Q CA 1.449 57.267 55.803 0.025 0.000 0.892 212 Q CB 0.052 28.805 28.738 0.026 0.000 0.983 212 Q HN 0.764 nan 8.270 nan 0.000 0.482 213 T N -4.503 110.066 114.554 0.025 0.000 3.001 213 T HA 0.168 4.518 4.350 0.000 0.000 0.251 213 T C 1.750 176.474 174.700 0.042 0.000 1.040 213 T CA 0.389 62.503 62.100 0.023 0.000 0.985 213 T CB 0.363 69.236 68.868 0.009 0.000 1.011 213 T HN 0.203 nan 8.240 nan 0.000 0.509 214 G N 1.795 110.623 108.800 0.047 0.000 2.418 214 G HA2 0.054 4.014 3.960 0.000 0.000 0.217 214 G HA3 0.054 4.014 3.960 0.000 0.000 0.217 214 G C 1.600 176.562 174.900 0.104 0.000 1.158 214 G CA 0.632 45.773 45.100 0.069 0.000 0.771 214 G HN 0.601 nan 8.290 nan 0.000 0.545 215 G N 1.096 109.945 108.800 0.081 0.000 2.440 215 G HA2 0.022 3.982 3.960 0.000 0.000 0.218 215 G HA3 0.022 3.982 3.960 0.000 0.000 0.218 215 G C 2.043 177.031 174.900 0.147 0.000 1.154 215 G CA 1.569 46.736 45.100 0.113 0.000 0.767 215 G HN 0.654 nan 8.290 nan 0.000 0.552 216 A N 0.507 123.381 122.820 0.090 0.000 1.898 216 A HA 0.123 4.443 4.320 0.000 0.000 0.216 216 A C 2.435 180.062 177.584 0.071 0.000 1.181 216 A CA 1.233 53.309 52.037 0.065 0.000 0.620 216 A CB -0.387 18.629 19.000 0.027 0.000 0.819 216 A HN 0.352 nan 8.150 nan 0.000 0.442 217 L N -1.732 119.545 121.223 0.091 0.000 2.083 217 L HA -0.207 4.133 4.340 0.000 0.000 0.209 217 L C 2.601 179.555 176.870 0.141 0.000 1.083 217 L CA 1.380 56.277 54.840 0.094 0.000 0.752 217 L CB -0.478 41.641 42.059 0.101 0.000 0.899 217 L HN 0.766 nan 8.230 nan 0.000 0.433 218 W N 1.074 122.380 121.300 0.011 0.000 2.355 218 W HA -0.263 4.398 4.660 0.000 0.000 0.309 218 W C 2.452 178.978 176.519 0.012 0.000 1.206 218 W CA 1.674 59.028 57.345 0.015 0.000 1.284 218 W CB -0.022 29.446 29.460 0.013 0.000 1.145 218 W HN 0.199 nan 8.180 nan 0.000 0.502 219 A N 0.504 123.363 122.820 0.066 0.000 1.908 219 A HA -0.303 4.017 4.320 0.000 0.000 0.218 219 A C 1.931 179.446 177.584 -0.115 0.000 1.181 219 A CA 2.093 54.104 52.037 -0.042 0.000 0.627 219 A CB -1.173 17.849 19.000 0.036 0.000 0.818 219 A HN 0.554 nan 8.150 nan 0.000 0.445 220 E N -0.088 120.063 120.200 -0.082 0.000 2.051 220 E HA -0.138 4.212 4.350 0.000 0.000 0.192 220 E C 2.128 178.643 176.600 -0.142 0.000 0.991 220 E CA 1.154 57.495 56.400 -0.099 0.000 0.799 220 E CB -0.292 29.368 29.700 -0.067 0.000 0.748 220 E HN 0.521 nan 8.360 nan 0.000 0.449 221 A N 1.318 124.027 122.820 -0.185 0.000 1.902 221 A HA -0.188 4.132 4.320 0.000 0.000 0.217 221 A C 2.046 179.435 177.584 -0.326 0.000 1.181 221 A CA 1.490 53.385 52.037 -0.237 0.000 0.623 221 A CB -0.465 18.366 19.000 -0.281 0.000 0.818 221 A HN 0.260 nan 8.150 nan 0.000 0.443 222 E N -0.026 119.886 120.200 -0.480 0.000 2.077 222 E HA -0.150 4.200 4.350 0.000 0.000 0.193 222 E C 2.351 178.842 176.600 -0.181 0.000 0.989 222 E CA 1.239 57.402 56.400 -0.394 0.000 0.800 222 E CB -0.555 28.874 29.700 -0.452 0.000 0.746 222 E HN 0.578 nan 8.360 nan 0.000 0.452 223 A N 1.494 124.230 122.820 -0.139 0.000 1.933 223 A HA -0.076 4.244 4.320 0.000 0.000 0.218 223 A C 2.418 179.993 177.584 -0.015 0.000 1.175 223 A CA 1.930 53.929 52.037 -0.063 0.000 0.628 223 A CB -0.488 18.466 19.000 -0.076 0.000 0.814 223 A HN 0.267 nan 8.150 nan 0.000 0.444 224 A N -0.169 122.620 122.820 -0.052 0.000 1.902 224 A HA -0.150 4.170 4.320 0.000 0.000 0.217 224 A C 2.248 179.873 177.584 0.068 0.000 1.181 224 A CA 1.460 53.501 52.037 0.007 0.000 0.623 224 A CB -0.462 18.515 19.000 -0.039 0.000 0.818 224 A HN 0.538 nan 8.150 nan 0.000 0.443 225 R N -1.156 119.337 120.500 -0.011 0.000 2.081 225 R HA -0.144 4.196 4.340 0.000 0.000 0.235 225 R C 2.812 179.125 176.300 0.021 0.000 1.131 225 R CA 1.753 57.847 56.100 -0.009 0.000 0.960 225 R CB -0.571 29.688 30.300 -0.068 0.000 0.856 225 R HN 0.712 nan 8.270 nan 0.000 0.436 226 Q N 0.868 120.684 119.800 0.027 0.000 2.119 226 Q HA -0.168 4.172 4.340 0.000 0.000 0.201 226 Q C 1.647 177.702 176.000 0.091 0.000 0.972 226 Q CA 1.527 57.355 55.803 0.042 0.000 0.847 226 Q CB -1.310 27.451 28.738 0.038 0.000 0.903 226 Q HN 0.643 nan 8.270 nan 0.000 0.433 227 W N 0.194 121.465 121.300 -0.048 0.000 2.355 227 W HA -0.194 4.466 4.660 0.000 0.000 0.309 227 W C 1.955 178.455 176.519 -0.031 0.000 1.206 227 W CA 1.831 59.153 57.345 -0.038 0.000 1.284 227 W CB -0.180 29.254 29.460 -0.042 0.000 1.145 227 W HN 0.459 nan 8.180 nan 0.000 0.502 228 M N 0.980 120.615 119.600 0.059 0.000 2.159 228 M HA -0.213 4.267 4.480 0.000 0.000 0.263 228 M C 2.665 178.896 176.300 -0.116 0.000 1.063 228 M CA 2.750 58.021 55.300 -0.048 0.000 1.110 228 M CB -0.883 31.739 32.600 0.036 0.000 1.374 228 M HN -0.060 nan 8.290 nan 0.000 0.411 229 R N 0.321 120.774 120.500 -0.078 0.000 2.073 229 R HA -0.061 4.279 4.340 0.000 0.000 0.229 229 R C 2.124 178.352 176.300 -0.119 0.000 1.120 229 R CA 1.913 57.967 56.100 -0.077 0.000 0.967 229 R CB -1.847 28.428 30.300 -0.041 0.000 0.862 229 R HN 0.641 nan 8.270 nan 0.000 0.436 230 S N -0.270 115.339 115.700 -0.152 0.000 2.368 230 S HA 0.086 4.556 4.470 0.000 0.000 0.224 230 S C 1.732 176.162 174.600 -0.284 0.000 1.029 230 S CA 1.339 59.428 58.200 -0.185 0.000 0.988 230 S CB -1.030 62.071 63.200 -0.165 0.000 0.838 230 S HN 0.914 nan 8.310 nan 0.000 0.462 231 T N 0.000 114.275 114.554 -0.464 0.000 3.816 231 T HA 0.000 4.350 4.350 0.000 0.000 0.228 231 T CA 0.000 61.789 62.100 -0.518 0.000 1.349 231 T CB 0.000 68.322 68.868 -0.911 0.000 0.612 231 T HN 0.000 nan 8.240 nan 0.000 0.658