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 2qu0_1_B DATA FIRST_RESID 2 DATA SEQUENCE MLTAEEKAAV TGFWGKVKVD EVGAEALGRL LVVYPWTQRF FEHFGDLSNA DATA SEQUENCE DAVMNNPKVK AHGKKVLDSF SNGMKHLDDL KGTFAQLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGNVLV VVLARHHGNE FTPVLQADFQ KVVAGVANAL AHKYH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.281 176.300 -0.031 0.000 1.140 2 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 2 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 3 L N 0.826 122.027 121.223 -0.036 0.000 2.611 3 L HA 0.373 4.712 4.340 -0.001 0.000 0.263 3 L C 0.644 177.491 176.870 -0.038 0.000 0.969 3 L CA -0.186 54.628 54.840 -0.044 0.000 0.894 3 L CB 1.993 44.014 42.059 -0.063 0.000 1.229 3 L HN 0.567 nan 8.230 nan 0.000 0.416 4 T N 0.582 115.118 114.554 -0.031 0.000 2.658 4 T HA 0.041 4.391 4.350 -0.001 0.000 0.252 4 T C 1.664 176.348 174.700 -0.026 0.000 1.021 4 T CA 0.426 62.511 62.100 -0.025 0.000 1.169 4 T CB 0.525 69.380 68.868 -0.021 0.000 1.015 4 T HN 0.858 nan 8.240 nan 0.000 0.489 5 A N 3.387 126.194 122.820 -0.021 0.000 1.925 5 A HA -0.385 3.935 4.320 -0.001 0.000 0.244 5 A C 2.195 179.769 177.584 -0.016 0.000 1.963 5 A CA 2.829 54.855 52.037 -0.018 0.000 0.753 5 A CB -1.581 17.412 19.000 -0.012 0.000 0.842 5 A HN 1.073 nan 8.150 nan 0.000 0.530 6 E N -0.640 119.552 120.200 -0.014 0.000 2.209 6 E HA -0.227 4.122 4.350 -0.001 0.000 0.196 6 E C 1.924 178.514 176.600 -0.016 0.000 0.993 6 E CA 1.380 57.774 56.400 -0.010 0.000 0.819 6 E CB -0.125 29.570 29.700 -0.009 0.000 0.745 6 E HN 0.842 nan 8.360 nan 0.000 0.477 7 E N 0.209 120.391 120.200 -0.030 0.000 2.076 7 E HA -0.122 4.228 4.350 -0.001 0.000 0.190 7 E C 2.020 178.583 176.600 -0.062 0.000 0.979 7 E CA 0.785 57.156 56.400 -0.049 0.000 0.807 7 E CB 0.053 29.718 29.700 -0.058 0.000 0.761 7 E HN 0.220 nan 8.360 nan 0.000 0.454 8 K N 1.199 121.567 120.400 -0.054 0.000 2.103 8 K HA -0.115 4.205 4.320 -0.001 0.000 0.207 8 K C 2.252 178.838 176.600 -0.023 0.000 1.048 8 K CA 1.164 57.417 56.287 -0.056 0.000 0.930 8 K CB -0.208 32.264 32.500 -0.048 0.000 0.716 8 K HN 0.025 nan 8.250 nan 0.000 0.444 9 A N 2.003 124.820 122.820 -0.004 0.000 1.858 9 A HA -0.121 4.199 4.320 -0.001 0.000 0.216 9 A C 2.497 180.114 177.584 0.056 0.000 1.190 9 A CA 1.928 53.980 52.037 0.025 0.000 0.617 9 A CB -0.822 18.191 19.000 0.021 0.000 0.827 9 A HN 0.343 nan 8.150 nan 0.000 0.443 10 A N -0.973 121.874 122.820 0.045 0.000 1.930 10 A HA 0.069 4.388 4.320 -0.001 0.000 0.217 10 A C 2.266 179.940 177.584 0.150 0.000 1.175 10 A CA 1.678 53.766 52.037 0.084 0.000 0.627 10 A CB -0.824 18.200 19.000 0.039 0.000 0.815 10 A HN 0.354 nan 8.150 nan 0.000 0.443 11 V N 0.468 120.418 119.914 0.059 0.000 2.270 11 V HA -0.218 3.902 4.120 -0.001 0.000 0.245 11 V C 3.076 179.308 176.094 0.230 0.000 1.043 11 V CA 2.556 64.875 62.300 0.031 0.000 1.014 11 V CB -1.028 30.606 31.823 -0.314 0.000 0.645 11 V HN 0.838 nan 8.190 nan 0.000 0.447 12 T N -1.755 112.879 114.554 0.134 0.000 2.777 12 T HA -0.079 4.270 4.350 -0.001 0.000 0.266 12 T C 2.002 176.865 174.700 0.270 0.000 1.040 12 T CA 1.413 63.627 62.100 0.189 0.000 1.141 12 T CB -0.987 67.933 68.868 0.086 0.000 0.868 12 T HN 0.461 nan 8.240 nan 0.000 0.444 13 G N 0.728 109.659 108.800 0.217 0.000 2.476 13 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.218 13 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.218 13 G C 1.291 176.352 174.900 0.268 0.000 1.164 13 G CA 0.841 46.064 45.100 0.204 0.000 0.768 13 G HN 0.492 nan 8.290 nan 0.000 0.560 14 F N 0.131 120.209 119.950 0.213 0.000 2.095 14 F HA -0.063 4.464 4.527 -0.001 0.000 0.298 14 F C 2.350 178.301 175.800 0.253 0.000 1.104 14 F CA 1.616 59.757 58.000 0.235 0.000 1.232 14 F CB -0.318 38.886 39.000 0.340 0.000 0.987 14 F HN 0.269 nan 8.300 nan 0.000 0.475 15 W N 1.608 123.029 121.300 0.201 0.000 2.341 15 W HA -0.200 4.459 4.660 -0.001 0.000 0.283 15 W C 2.085 178.579 176.519 -0.042 0.000 1.215 15 W CA 1.387 58.786 57.345 0.090 0.000 1.211 15 W CB -0.773 28.832 29.460 0.241 0.000 1.131 15 W HN 0.233 nan 8.180 nan 0.000 0.552 16 G N 0.602 109.406 108.800 0.007 0.000 2.443 16 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.219 16 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.219 16 G C 1.415 176.198 174.900 -0.194 0.000 1.131 16 G CA 0.696 45.747 45.100 -0.081 0.000 0.775 16 G HN 0.269 nan 8.290 nan 0.000 0.547 17 K N -0.210 120.035 120.400 -0.259 0.000 2.487 17 K HA 0.195 4.515 4.320 -0.001 0.000 0.192 17 K C -0.010 176.439 176.600 -0.251 0.000 1.027 17 K CA -0.208 55.937 56.287 -0.238 0.000 1.054 17 K CB 0.724 33.090 32.500 -0.224 0.000 0.824 17 K HN 0.122 nan 8.250 nan 0.000 0.510 18 V N 3.199 122.829 119.914 -0.472 0.000 2.368 18 V HA 0.053 4.173 4.120 -0.001 0.000 0.266 18 V C 0.022 175.874 176.094 -0.405 0.000 1.045 18 V CA -0.638 61.366 62.300 -0.493 0.000 0.899 18 V CB 0.811 32.053 31.823 -0.968 0.000 1.006 18 V HN 0.158 nan 8.190 nan 0.000 0.470 19 K N 4.617 124.882 120.400 -0.226 0.000 2.165 19 K HA 0.092 4.412 4.320 -0.001 0.000 0.270 19 K C 1.193 177.687 176.600 -0.176 0.000 1.091 19 K CA -0.212 55.961 56.287 -0.190 0.000 1.019 19 K CB 0.592 32.994 32.500 -0.163 0.000 1.101 19 K HN 0.485 nan 8.250 nan 0.000 0.397 20 V N 2.919 122.702 119.914 -0.218 0.000 2.363 20 V HA -0.361 3.758 4.120 -0.001 0.000 0.254 20 V C 2.126 178.189 176.094 -0.051 0.000 1.074 20 V CA 2.356 64.571 62.300 -0.143 0.000 1.069 20 V CB -0.511 31.264 31.823 -0.079 0.000 0.659 20 V HN 0.823 nan 8.190 nan 0.000 0.455 21 D N 0.364 120.736 120.400 -0.047 0.000 2.123 21 D HA -0.250 4.389 4.640 -0.001 0.000 0.196 21 D C 1.685 177.977 176.300 -0.014 0.000 0.992 21 D CA 1.897 55.883 54.000 -0.024 0.000 0.833 21 D CB -0.303 40.478 40.800 -0.032 0.000 0.954 21 D HN 0.704 nan 8.370 nan 0.000 0.455 22 E N 0.628 120.821 120.200 -0.012 0.000 2.364 22 E HA 0.054 4.404 4.350 -0.001 0.000 0.196 22 E C 2.463 179.113 176.600 0.083 0.000 0.990 22 E CA 0.008 56.425 56.400 0.028 0.000 0.886 22 E CB 0.230 29.937 29.700 0.012 0.000 0.866 22 E HN 0.088 nan 8.360 nan 0.000 0.493 23 V N 1.842 121.797 119.914 0.068 0.000 2.307 23 V HA -0.172 3.948 4.120 -0.001 0.000 0.245 23 V C 2.452 178.525 176.094 -0.036 0.000 1.045 23 V CA 2.131 64.427 62.300 -0.007 0.000 1.024 23 V CB -1.034 30.759 31.823 -0.050 0.000 0.651 23 V HN 0.417 nan 8.190 nan 0.000 0.449 24 G N -0.028 108.765 108.800 -0.012 0.000 2.545 24 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.217 24 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.217 24 G C 1.810 176.711 174.900 0.001 0.000 1.218 24 G CA 1.434 46.537 45.100 0.005 0.000 0.787 24 G HN 0.617 nan 8.290 nan 0.000 0.571 25 A N 0.427 123.249 122.820 0.003 0.000 1.892 25 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 25 A C 2.213 179.788 177.584 -0.014 0.000 1.188 25 A CA 2.239 54.277 52.037 0.001 0.000 0.631 25 A CB -0.610 18.390 19.000 0.000 0.000 0.822 25 A HN 0.515 nan 8.150 nan 0.000 0.447 26 E N -0.443 119.744 120.200 -0.022 0.000 2.051 26 E HA -0.111 4.239 4.350 -0.001 0.000 0.192 26 E C 2.261 178.822 176.600 -0.065 0.000 0.991 26 E CA 0.941 57.312 56.400 -0.048 0.000 0.799 26 E CB -0.273 29.382 29.700 -0.076 0.000 0.748 26 E HN 0.548 nan 8.360 nan 0.000 0.449 27 A N 1.288 124.067 122.820 -0.069 0.000 1.859 27 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 27 A C 2.182 179.748 177.584 -0.030 0.000 1.209 27 A CA 1.834 53.837 52.037 -0.058 0.000 0.639 27 A CB -1.009 17.958 19.000 -0.056 0.000 0.835 27 A HN 0.390 nan 8.150 nan 0.000 0.450 28 L N -0.041 121.171 121.223 -0.019 0.000 2.083 28 L HA -0.015 4.325 4.340 -0.001 0.000 0.209 28 L C 2.373 179.198 176.870 -0.076 0.000 1.083 28 L CA 2.397 57.217 54.840 -0.034 0.000 0.752 28 L CB -1.028 41.024 42.059 -0.012 0.000 0.899 28 L HN 0.332 nan 8.230 nan 0.000 0.433 29 G N -0.879 107.886 108.800 -0.059 0.000 2.421 29 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.216 29 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.216 29 G C 1.750 176.608 174.900 -0.070 0.000 1.171 29 G CA 0.672 45.735 45.100 -0.061 0.000 0.775 29 G HN 0.367 nan 8.290 nan 0.000 0.543 30 R N -0.480 119.978 120.500 -0.069 0.000 2.091 30 R HA -0.052 4.288 4.340 -0.001 0.000 0.238 30 R C 2.540 178.783 176.300 -0.095 0.000 1.136 30 R CA 1.266 57.313 56.100 -0.088 0.000 0.959 30 R CB -0.536 29.715 30.300 -0.082 0.000 0.856 30 R HN 0.392 nan 8.270 nan 0.000 0.437 31 L N 1.038 122.242 121.223 -0.032 0.000 2.079 31 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 31 L C 1.873 178.724 176.870 -0.031 0.000 1.081 31 L CA 1.675 56.541 54.840 0.045 0.000 0.752 31 L CB -0.120 41.982 42.059 0.071 0.000 0.896 31 L HN 0.145 nan 8.230 nan 0.000 0.433 32 L N -2.114 119.067 121.223 -0.070 0.000 2.341 32 L HA -0.047 4.292 4.340 -0.001 0.000 0.214 32 L C 2.199 179.013 176.870 -0.093 0.000 1.115 32 L CA 0.199 54.998 54.840 -0.068 0.000 0.820 32 L CB -0.414 41.608 42.059 -0.061 0.000 0.944 32 L HN 0.130 nan 8.230 nan 0.000 0.452 33 V N -0.688 119.153 119.914 -0.120 0.000 2.374 33 V HA -0.123 3.996 4.120 -0.001 0.000 0.241 33 V C 2.329 178.294 176.094 -0.215 0.000 1.034 33 V CA 0.983 63.205 62.300 -0.130 0.000 1.037 33 V CB 0.330 32.092 31.823 -0.102 0.000 0.682 33 V HN 0.135 nan 8.190 nan 0.000 0.463 34 V N -1.287 118.413 119.914 -0.355 0.000 2.667 34 V HA -0.107 4.012 4.120 -0.001 0.000 0.252 34 V C 0.719 176.300 176.094 -0.855 0.000 1.065 34 V CA 1.255 63.181 62.300 -0.623 0.000 1.083 34 V CB -0.631 30.680 31.823 -0.854 0.000 0.692 34 V HN 0.604 nan 8.190 nan 0.000 0.468 35 Y N -0.796 119.282 120.300 -0.370 0.000 2.747 35 Y HA 0.405 4.955 4.550 -0.001 0.000 0.362 35 Y C -1.913 173.468 175.900 -0.864 0.000 1.026 35 Y CA -3.240 54.341 58.100 -0.865 0.000 1.135 35 Y CB 0.329 38.187 38.460 -1.003 0.000 1.175 35 Y HN 0.185 nan 8.280 nan 0.000 0.643 36 P HA -0.178 nan 4.420 nan 0.000 0.221 36 P C 1.147 178.486 177.300 0.064 0.000 1.145 36 P CA 1.606 64.673 63.100 -0.055 0.000 0.795 36 P CB -0.065 31.677 31.700 0.070 0.000 0.775 37 W N -0.439 120.959 121.300 0.163 0.000 2.678 37 W HA -0.003 4.657 4.660 -0.000 0.000 0.256 37 W C 1.451 178.108 176.519 0.229 0.000 1.280 37 W CA 1.273 58.711 57.345 0.156 0.000 1.345 37 W CB -2.320 27.220 29.460 0.134 0.000 1.118 37 W HN -0.113 nan 8.180 nan 0.000 0.629 38 T N -1.670 112.865 114.554 -0.032 0.000 3.007 38 T HA -0.154 4.196 4.350 -0.001 0.000 0.270 38 T C 1.526 176.474 174.700 0.413 0.000 1.107 38 T CA 1.432 63.677 62.100 0.242 0.000 1.118 38 T CB -0.486 68.415 68.868 0.056 0.000 0.889 38 T HN 0.425 nan 8.240 nan 0.000 0.506 39 Q N 0.912 120.869 119.800 0.263 0.000 2.135 39 Q HA -0.141 4.198 4.340 -0.001 0.000 0.204 39 Q C 2.515 178.650 176.000 0.226 0.000 0.981 39 Q CA 1.443 57.402 55.803 0.259 0.000 0.856 39 Q CB -0.332 28.497 28.738 0.151 0.000 0.902 39 Q HN 0.614 nan 8.270 nan 0.000 0.425 40 R N 0.292 120.882 120.500 0.149 0.000 2.174 40 R HA -0.220 4.120 4.340 -0.001 0.000 0.253 40 R C 1.472 177.631 176.300 -0.234 0.000 1.165 40 R CA 1.689 57.755 56.100 -0.056 0.000 0.984 40 R CB -0.305 29.904 30.300 -0.152 0.000 0.873 40 R HN 0.239 nan 8.270 nan 0.000 0.456 41 F N -0.970 118.907 119.950 -0.122 0.000 2.456 41 F HA 0.047 4.573 4.527 -0.001 0.000 0.298 41 F C 0.963 176.389 175.800 -0.623 0.000 1.104 41 F CA 0.660 58.397 58.000 -0.439 0.000 1.435 41 F CB 0.241 38.868 39.000 -0.623 0.000 1.078 41 F HN -0.041 nan 8.300 nan 0.000 0.546 42 F N -1.061 118.922 119.950 0.055 0.000 2.724 42 F HA 0.206 4.733 4.527 -0.001 0.000 0.310 42 F C 1.521 177.290 175.800 -0.051 0.000 1.107 42 F CA -0.456 57.416 58.000 -0.213 0.000 1.218 42 F CB -0.483 38.216 39.000 -0.502 0.000 1.042 42 F HN -0.122 nan 8.300 nan 0.000 0.540 43 E N 0.065 120.398 120.200 0.221 0.000 2.401 43 E HA -0.216 4.134 4.350 -0.001 0.000 0.199 43 E C 1.360 178.111 176.600 0.251 0.000 1.023 43 E CA 1.119 57.626 56.400 0.179 0.000 0.859 43 E CB -0.275 29.479 29.700 0.090 0.000 0.780 43 E HN 0.733 nan 8.360 nan 0.000 0.523 44 H N -2.519 116.590 119.070 0.064 0.000 2.563 44 H HA -0.007 4.549 4.556 -0.001 0.000 0.272 44 H C 0.964 176.541 175.328 0.415 0.000 1.005 44 H CA -0.113 56.041 56.048 0.176 0.000 1.171 44 H CB 0.038 29.888 29.762 0.148 0.000 1.351 44 H HN 0.065 nan 8.280 nan 0.000 0.602 45 F N 1.413 121.323 119.950 -0.066 0.000 2.765 45 F HA 0.309 4.836 4.527 -0.001 0.000 0.302 45 F C 1.707 177.503 175.800 -0.008 0.000 1.111 45 F CA 0.301 58.245 58.000 -0.093 0.000 1.359 45 F CB 0.222 39.163 39.000 -0.098 0.000 1.097 45 F HN 0.567 nan 8.300 nan 0.000 0.577 46 G N 0.306 109.232 108.800 0.211 0.000 2.662 46 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.236 46 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.236 46 G C -0.635 174.331 174.900 0.110 0.000 1.212 46 G CA -0.235 44.943 45.100 0.129 0.000 0.968 46 G HN 0.175 nan 8.290 nan 0.000 0.576 47 D N 1.662 122.110 120.400 0.081 0.000 2.338 47 D HA 0.506 5.145 4.640 -0.001 0.000 0.255 47 D C 1.087 177.427 176.300 0.067 0.000 1.237 47 D CA 0.026 54.064 54.000 0.063 0.000 0.883 47 D CB 0.110 40.935 40.800 0.043 0.000 1.087 47 D HN 0.449 nan 8.370 nan 0.000 0.485 48 L N 2.982 124.246 121.223 0.068 0.000 3.202 48 L HA 0.113 4.452 4.340 -0.001 0.000 0.278 48 L C 1.871 178.767 176.870 0.043 0.000 1.268 48 L CA -0.225 54.651 54.840 0.060 0.000 1.034 48 L CB 0.191 42.297 42.059 0.078 0.000 1.407 48 L HN 0.332 nan 8.230 nan 0.000 0.581 49 S N 0.016 115.738 115.700 0.038 0.000 2.447 49 S HA -0.058 4.412 4.470 -0.001 0.000 0.233 49 S C 0.701 175.314 174.600 0.021 0.000 1.006 49 S CA 0.968 59.186 58.200 0.031 0.000 0.957 49 S CB -0.431 62.786 63.200 0.028 0.000 0.773 49 S HN 0.720 nan 8.310 nan 0.000 0.507 50 N N -1.094 117.615 118.700 0.016 0.000 3.106 50 N HA 0.601 5.341 4.740 -0.001 0.000 0.253 50 N C -0.041 175.468 175.510 -0.001 0.000 1.506 50 N CA -0.350 52.703 53.050 0.006 0.000 0.876 50 N CB 0.603 39.093 38.487 0.004 0.000 1.452 50 N HN -0.010 nan 8.380 nan 0.000 0.542 51 A N -1.061 121.753 122.820 -0.011 0.000 2.235 51 A HA 0.024 4.343 4.320 -0.001 0.000 0.208 51 A C 0.690 178.265 177.584 -0.015 0.000 1.172 51 A CA 0.841 52.866 52.037 -0.019 0.000 0.786 51 A CB -0.653 18.328 19.000 -0.031 0.000 0.804 51 A HN 0.670 nan 8.150 nan 0.000 0.479 52 D N -0.390 120.005 120.400 -0.008 0.000 2.323 52 D HA 0.122 4.761 4.640 -0.001 0.000 0.218 52 D C 2.224 178.523 176.300 -0.003 0.000 0.973 52 D CA 1.050 55.045 54.000 -0.007 0.000 0.890 52 D CB 0.039 40.836 40.800 -0.006 0.000 1.011 52 D HN 0.384 nan 8.370 nan 0.000 0.499 53 A N 1.006 123.827 122.820 0.003 0.000 1.930 53 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 53 A C 2.439 180.031 177.584 0.014 0.000 1.175 53 A CA 1.088 53.131 52.037 0.010 0.000 0.627 53 A CB -0.586 18.425 19.000 0.018 0.000 0.815 53 A HN 0.107 nan 8.150 nan 0.000 0.443 54 V N -0.324 119.596 119.914 0.010 0.000 2.323 54 V HA -0.214 3.906 4.120 -0.001 0.000 0.244 54 V C 2.549 178.642 176.094 -0.002 0.000 1.041 54 V CA 1.790 64.095 62.300 0.010 0.000 1.025 54 V CB -0.658 31.163 31.823 -0.004 0.000 0.656 54 V HN 0.467 nan 8.190 nan 0.000 0.451 55 M N 0.213 119.806 119.600 -0.011 0.000 2.394 55 M HA -0.014 4.466 4.480 -0.001 0.000 0.264 55 M C 1.580 177.873 176.300 -0.012 0.000 1.073 55 M CA 1.222 56.512 55.300 -0.016 0.000 1.111 55 M CB -1.231 31.357 32.600 -0.020 0.000 1.401 55 M HN 0.386 nan 8.290 nan 0.000 0.448 56 N N 0.191 118.885 118.700 -0.009 0.000 2.282 56 N HA -0.004 4.735 4.740 -0.001 0.000 0.185 56 N C 0.367 175.869 175.510 -0.013 0.000 1.099 56 N CA 0.013 53.056 53.050 -0.011 0.000 0.878 56 N CB 0.037 38.518 38.487 -0.010 0.000 0.993 56 N HN 0.315 nan 8.380 nan 0.000 0.481 57 N N 3.783 122.479 118.700 -0.006 0.000 2.417 57 N HA -0.021 4.718 4.740 -0.001 0.000 0.272 57 N C -1.476 174.010 175.510 -0.040 0.000 1.304 57 N CA -0.925 52.119 53.050 -0.010 0.000 0.906 57 N CB 1.181 39.682 38.487 0.024 0.000 1.135 57 N HN 0.082 nan 8.380 nan 0.000 0.483 58 P HA -0.165 nan 4.420 nan 0.000 0.217 58 P C 0.820 178.039 177.300 -0.136 0.000 1.148 58 P CA 1.407 64.460 63.100 -0.079 0.000 0.828 58 P CB 0.452 32.107 31.700 -0.075 0.000 0.783 59 K N -0.461 119.798 120.400 -0.234 0.000 2.167 59 K HA -0.007 4.313 4.320 -0.001 0.000 0.203 59 K C 2.036 178.351 176.600 -0.476 0.000 1.052 59 K CA 0.513 56.485 56.287 -0.525 0.000 0.956 59 K CB -0.415 31.544 32.500 -0.902 0.000 0.735 59 K HN -0.126 nan 8.250 nan 0.000 0.451 60 V N 1.716 121.565 119.914 -0.109 0.000 2.295 60 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 60 V C 2.003 178.130 176.094 0.055 0.000 1.049 60 V CA 1.689 64.058 62.300 0.115 0.000 1.024 60 V CB -0.386 31.486 31.823 0.081 0.000 0.648 60 V HN 0.288 nan 8.190 nan 0.000 0.447 61 K N 0.214 120.612 120.400 -0.004 0.000 2.113 61 K HA -0.214 4.105 4.320 -0.001 0.000 0.208 61 K C 2.275 178.877 176.600 0.003 0.000 1.047 61 K CA 1.687 57.971 56.287 -0.006 0.000 0.928 61 K CB -0.421 32.065 32.500 -0.024 0.000 0.716 61 K HN 0.515 nan 8.250 nan 0.000 0.446 62 A N 0.572 123.382 122.820 -0.016 0.000 1.872 62 A HA -0.181 4.138 4.320 -0.001 0.000 0.214 62 A C 1.921 179.549 177.584 0.072 0.000 1.187 62 A CA 1.538 53.576 52.037 0.002 0.000 0.614 62 A CB -0.721 18.251 19.000 -0.047 0.000 0.826 62 A HN 0.340 nan 8.150 nan 0.000 0.442 63 H N -0.193 118.899 119.070 0.037 0.000 2.456 63 H HA -0.003 4.553 4.556 -0.001 0.000 0.296 63 H C 2.094 177.501 175.328 0.132 0.000 1.079 63 H CA 1.393 57.534 56.048 0.155 0.000 1.322 63 H CB -0.369 29.601 29.762 0.346 0.000 1.388 63 H HN 0.385 nan 8.280 nan 0.000 0.538 64 G N 0.441 109.298 108.800 0.095 0.000 2.446 64 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.217 64 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.217 64 G C 1.693 176.605 174.900 0.020 0.000 1.168 64 G CA 0.823 45.947 45.100 0.041 0.000 0.771 64 G HN 0.417 nan 8.290 nan 0.000 0.551 65 K N 0.454 120.866 120.400 0.020 0.000 2.032 65 K HA -0.109 4.211 4.320 -0.001 0.000 0.209 65 K C 2.470 179.090 176.600 0.032 0.000 1.048 65 K CA 1.530 57.834 56.287 0.028 0.000 0.927 65 K CB -0.254 32.258 32.500 0.021 0.000 0.712 65 K HN 0.227 nan 8.250 nan 0.000 0.441 66 K N 0.337 120.733 120.400 -0.007 0.000 2.032 66 K HA -0.139 4.180 4.320 -0.001 0.000 0.209 66 K C 2.057 178.655 176.600 -0.004 0.000 1.048 66 K CA 1.576 57.853 56.287 -0.017 0.000 0.927 66 K CB -0.086 32.381 32.500 -0.054 0.000 0.712 66 K HN 0.016 nan 8.250 nan 0.000 0.441 67 V N 1.681 121.551 119.914 -0.073 0.000 2.255 67 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 67 V C 2.247 178.479 176.094 0.229 0.000 1.051 67 V CA 1.672 64.011 62.300 0.066 0.000 1.018 67 V CB -0.302 31.558 31.823 0.061 0.000 0.641 67 V HN 0.356 nan 8.190 nan 0.000 0.445 68 L N -0.380 120.963 121.223 0.199 0.000 2.362 68 L HA -0.130 4.210 4.340 -0.001 0.000 0.219 68 L C 2.195 179.277 176.870 0.352 0.000 1.134 68 L CA 0.988 56.008 54.840 0.299 0.000 0.807 68 L CB -0.594 41.582 42.059 0.196 0.000 0.927 68 L HN 0.387 nan 8.230 nan 0.000 0.447 69 D N -0.417 120.124 120.400 0.234 0.000 2.117 69 D HA -0.149 4.491 4.640 -0.001 0.000 0.198 69 D C 2.379 178.811 176.300 0.220 0.000 0.982 69 D CA 1.684 55.808 54.000 0.207 0.000 0.828 69 D CB 0.094 40.969 40.800 0.126 0.000 0.967 69 D HN 0.295 nan 8.370 nan 0.000 0.464 70 S N -0.568 115.264 115.700 0.220 0.000 2.406 70 S HA -0.114 4.356 4.470 -0.001 0.000 0.228 70 S C 2.070 176.839 174.600 0.281 0.000 1.020 70 S CA 0.233 58.546 58.200 0.189 0.000 0.965 70 S CB -0.648 62.679 63.200 0.212 0.000 0.798 70 S HN 0.117 nan 8.310 nan 0.000 0.488 71 F N 2.838 122.947 119.950 0.265 0.000 2.075 71 F HA -0.047 4.480 4.527 -0.001 0.000 0.297 71 F C 3.013 178.898 175.800 0.141 0.000 1.113 71 F CA 1.614 59.764 58.000 0.251 0.000 1.218 71 F CB -0.709 38.413 39.000 0.202 0.000 0.984 71 F HN 0.394 nan 8.300 nan 0.000 0.472 72 S N -0.667 115.332 115.700 0.498 0.000 2.481 72 S HA -0.172 4.298 4.470 -0.001 0.000 0.231 72 S C 1.816 176.569 174.600 0.255 0.000 0.996 72 S CA 1.419 59.903 58.200 0.474 0.000 0.942 72 S CB -0.627 63.033 63.200 0.768 0.000 0.768 72 S HN 0.480 nan 8.310 nan 0.000 0.520 73 N N 1.039 119.849 118.700 0.182 0.000 2.173 73 N HA 0.116 4.855 4.740 -0.001 0.000 0.184 73 N C 1.858 177.413 175.510 0.075 0.000 1.025 73 N CA 1.351 54.463 53.050 0.103 0.000 0.852 73 N CB -0.859 37.652 38.487 0.040 0.000 0.998 73 N HN 0.415 nan 8.380 nan 0.000 0.427 74 G N 0.136 108.913 108.800 -0.039 0.000 2.470 74 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.220 74 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.220 74 G C 1.319 176.212 174.900 -0.011 0.000 1.121 74 G CA 0.417 45.473 45.100 -0.074 0.000 0.766 74 G HN 0.218 nan 8.290 nan 0.000 0.553 75 M N 0.072 119.639 119.600 -0.054 0.000 2.446 75 M HA 0.040 4.519 4.480 -0.001 0.000 0.263 75 M C 1.881 178.112 176.300 -0.114 0.000 1.066 75 M CA 1.071 56.280 55.300 -0.152 0.000 1.087 75 M CB -0.339 32.061 32.600 -0.334 0.000 1.406 75 M HN 0.214 nan 8.290 nan 0.000 0.459 76 K N -1.287 119.047 120.400 -0.110 0.000 2.374 76 K HA 0.055 4.375 4.320 -0.001 0.000 0.196 76 K C 0.261 176.546 176.600 -0.525 0.000 1.023 76 K CA 0.326 56.448 56.287 -0.275 0.000 1.103 76 K CB 0.460 32.774 32.500 -0.309 0.000 0.848 76 K HN 0.374 nan 8.250 nan 0.000 0.528 77 H N 0.269 119.292 119.070 -0.078 0.000 2.676 77 H HA 0.151 4.707 4.556 -0.001 0.000 0.238 77 H C 0.899 176.183 175.328 -0.073 0.000 1.276 77 H CA -0.147 55.853 56.048 -0.079 0.000 0.983 77 H CB 0.393 30.090 29.762 -0.109 0.000 2.000 77 H HN 0.018 nan 8.280 nan 0.000 0.584 78 L N -0.052 121.164 121.223 -0.012 0.000 2.189 78 L HA -0.182 4.158 4.340 -0.001 0.000 0.214 78 L C 1.509 178.372 176.870 -0.012 0.000 1.097 78 L CA 1.233 56.057 54.840 -0.027 0.000 0.764 78 L CB -0.043 41.978 42.059 -0.063 0.000 0.900 78 L HN 0.197 nan 8.230 nan 0.000 0.436 79 D N -0.764 119.636 120.400 -0.001 0.000 2.317 79 D HA -0.069 4.570 4.640 -0.001 0.000 0.211 79 D C 0.336 176.643 176.300 0.012 0.000 0.966 79 D CA 0.954 54.956 54.000 0.002 0.000 0.876 79 D CB 0.132 40.933 40.800 0.002 0.000 0.927 79 D HN 0.192 nan 8.370 nan 0.000 0.519 80 D N -0.099 120.315 120.400 0.025 0.000 2.405 80 D HA 0.193 4.832 4.640 -0.001 0.000 0.264 80 D C 0.969 177.270 176.300 0.002 0.000 1.240 80 D CA -0.220 53.787 54.000 0.012 0.000 0.893 80 D CB 0.434 41.235 40.800 0.001 0.000 1.198 80 D HN -0.113 nan 8.370 nan 0.000 0.514 81 L N 1.777 123.016 121.223 0.026 0.000 2.084 81 L HA -0.040 4.299 4.340 -0.001 0.000 0.202 81 L C 2.155 179.094 176.870 0.115 0.000 1.074 81 L CA 0.716 55.610 54.840 0.089 0.000 0.757 81 L CB -0.278 41.836 42.059 0.092 0.000 0.918 81 L HN 0.175 nan 8.230 nan 0.000 0.444 82 K N 0.972 121.419 120.400 0.078 0.000 2.089 82 K HA -0.159 4.160 4.320 -0.001 0.000 0.210 82 K C 1.955 178.599 176.600 0.074 0.000 1.048 82 K CA 1.580 57.947 56.287 0.133 0.000 0.926 82 K CB -1.550 31.081 32.500 0.219 0.000 0.714 82 K HN 0.269 nan 8.250 nan 0.000 0.448 83 G N 0.744 109.546 108.800 0.003 0.000 2.545 83 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.217 83 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.217 83 G C 1.524 176.342 174.900 -0.137 0.000 1.218 83 G CA 1.835 46.895 45.100 -0.068 0.000 0.787 83 G HN 0.387 nan 8.290 nan 0.000 0.571 84 T N 1.101 115.510 114.554 -0.240 0.000 2.652 84 T HA -0.123 4.226 4.350 -0.001 0.000 0.267 84 T C 2.027 176.497 174.700 -0.383 0.000 1.039 84 T CA 1.444 63.281 62.100 -0.439 0.000 1.153 84 T CB -0.369 68.056 68.868 -0.738 0.000 0.863 84 T HN 0.188 nan 8.240 nan 0.000 0.428 85 F N 1.313 121.180 119.950 -0.139 0.000 2.780 85 F HA 0.428 4.954 4.527 -0.001 0.000 0.299 85 F C 2.352 178.075 175.800 -0.128 0.000 1.146 85 F CA -0.407 57.503 58.000 -0.150 0.000 1.428 85 F CB -0.857 38.016 39.000 -0.210 0.000 1.115 85 F HN 0.116 nan 8.300 nan 0.000 0.583 86 A N 0.090 122.926 122.820 0.028 0.000 1.915 86 A HA -0.319 4.001 4.320 -0.001 0.000 0.220 86 A C 2.280 179.840 177.584 -0.041 0.000 1.198 86 A CA 2.153 54.172 52.037 -0.031 0.000 0.647 86 A CB -0.797 18.159 19.000 -0.072 0.000 0.825 86 A HN 0.421 nan 8.150 nan 0.000 0.456 87 Q N -0.960 118.819 119.800 -0.035 0.000 2.020 87 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 87 Q C 2.198 178.206 176.000 0.013 0.000 0.982 87 Q CA 1.532 57.320 55.803 -0.024 0.000 0.838 87 Q CB -0.281 28.439 28.738 -0.030 0.000 0.899 87 Q HN 0.709 nan 8.270 nan 0.000 0.423 88 L N 0.322 121.584 121.223 0.065 0.000 2.191 88 L HA -0.182 4.158 4.340 -0.001 0.000 0.212 88 L C 2.627 179.591 176.870 0.158 0.000 1.103 88 L CA 0.620 55.555 54.840 0.158 0.000 0.769 88 L CB -0.348 41.856 42.059 0.242 0.000 0.908 88 L HN 0.244 nan 8.230 nan 0.000 0.438 89 S N 0.044 115.755 115.700 0.017 0.000 2.359 89 S HA -0.241 4.229 4.470 -0.001 0.000 0.224 89 S C 1.804 176.368 174.600 -0.060 0.000 1.035 89 S CA 1.675 59.828 58.200 -0.078 0.000 1.018 89 S CB -0.064 63.067 63.200 -0.114 0.000 0.876 89 S HN 0.473 nan 8.310 nan 0.000 0.448 90 E N 0.114 120.279 120.200 -0.059 0.000 2.106 90 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 90 E C 2.065 178.633 176.600 -0.054 0.000 0.984 90 E CA 1.130 57.484 56.400 -0.076 0.000 0.806 90 E CB -0.253 29.408 29.700 -0.065 0.000 0.750 90 E HN 0.416 nan 8.360 nan 0.000 0.458 91 L N 0.603 121.812 121.223 -0.023 0.000 1.976 91 L HA -0.200 4.140 4.340 -0.001 0.000 0.209 91 L C 2.011 178.836 176.870 -0.075 0.000 1.071 91 L CA 2.087 56.889 54.840 -0.063 0.000 0.746 91 L CB -0.531 41.477 42.059 -0.085 0.000 0.890 91 L HN 0.081 nan 8.230 nan 0.000 0.432 92 H N -1.876 117.198 119.070 0.007 0.000 2.353 92 H HA -0.140 4.416 4.556 -0.001 0.000 0.300 92 H C 2.277 177.658 175.328 0.088 0.000 1.090 92 H CA 2.103 58.205 56.048 0.090 0.000 1.327 92 H CB -0.396 29.473 29.762 0.179 0.000 1.383 92 H HN 0.428 nan 8.280 nan 0.000 0.508 93 C N -0.147 119.218 119.300 0.108 0.000 2.522 93 C HA -0.029 4.430 4.460 -0.001 0.000 0.280 93 C C 2.064 177.022 174.990 -0.053 0.000 1.303 93 C CA 0.744 59.769 59.018 0.011 0.000 1.709 93 C CB -0.137 27.263 27.740 -0.567 0.000 2.071 93 C HN 0.592 nan 8.230 nan 0.000 0.492 94 D N 0.213 120.529 120.400 -0.141 0.000 2.277 94 D HA 0.001 4.640 4.640 -0.001 0.000 0.209 94 D C 2.115 178.229 176.300 -0.310 0.000 0.970 94 D CA 0.934 54.818 54.000 -0.194 0.000 0.874 94 D CB -0.083 40.669 40.800 -0.080 0.000 0.982 94 D HN 0.311 nan 8.370 nan 0.000 0.504 95 K N -0.621 119.654 120.400 -0.208 0.000 2.244 95 K HA 0.295 4.615 4.320 -0.001 0.000 0.200 95 K C 1.754 178.292 176.600 -0.104 0.000 1.052 95 K CA 0.265 56.472 56.287 -0.134 0.000 0.980 95 K CB 0.450 32.907 32.500 -0.071 0.000 0.838 95 K HN 0.014 nan 8.250 nan 0.000 0.481 96 L N -0.607 120.563 121.223 -0.089 0.000 2.408 96 L HA 0.111 4.451 4.340 -0.001 0.000 0.215 96 L C -0.108 176.938 176.870 0.293 0.000 1.081 96 L CA 0.111 54.997 54.840 0.076 0.000 0.840 96 L CB -0.039 42.035 42.059 0.024 0.000 1.002 96 L HN 0.391 nan 8.230 nan 0.000 0.468 97 H N -0.956 118.260 119.070 0.244 0.000 2.862 97 H HA -0.110 4.446 4.556 -0.001 0.000 0.290 97 H C -0.055 175.456 175.328 0.304 0.000 1.211 97 H CA 0.167 56.378 56.048 0.272 0.000 1.140 97 H CB -2.009 27.874 29.762 0.202 0.000 1.341 97 H HN 0.037 nan 8.280 nan 0.000 0.392 98 V N 1.601 121.655 119.914 0.234 0.000 2.521 98 V HA -0.025 4.095 4.120 -0.001 0.000 0.286 98 V C 1.270 177.321 176.094 -0.072 0.000 1.034 98 V CA 0.058 62.284 62.300 -0.123 0.000 1.045 98 V CB 1.432 33.058 31.823 -0.328 0.000 0.974 98 V HN 0.272 nan 8.190 nan 0.000 0.480 99 D N 6.858 127.197 120.400 -0.101 0.000 2.383 99 D HA 0.098 4.737 4.640 -0.001 0.000 0.252 99 D C -1.540 174.538 176.300 -0.370 0.000 1.166 99 D CA -1.415 52.512 54.000 -0.122 0.000 0.879 99 D CB 2.014 42.781 40.800 -0.055 0.000 1.164 99 D HN 0.259 nan 8.370 nan 0.000 0.462 100 P HA -0.200 nan 4.420 nan 0.000 0.217 100 P C 0.992 178.130 177.300 -0.270 0.000 1.151 100 P CA 1.118 64.025 63.100 -0.323 0.000 0.849 100 P CB 0.252 32.011 31.700 0.099 0.000 0.787 101 E N -0.266 119.842 120.200 -0.155 0.000 2.219 101 E HA -0.210 4.139 4.350 -0.001 0.000 0.198 101 E C 1.663 178.194 176.600 -0.114 0.000 0.998 101 E CA 1.388 57.734 56.400 -0.089 0.000 0.818 101 E CB -0.845 28.822 29.700 -0.055 0.000 0.741 101 E HN 0.226 nan 8.360 nan 0.000 0.477 102 N N -0.484 118.081 118.700 -0.225 0.000 2.270 102 N HA -0.108 4.632 4.740 -0.001 0.000 0.181 102 N C 1.347 176.788 175.510 -0.115 0.000 1.016 102 N CA 0.994 53.934 53.050 -0.184 0.000 0.870 102 N CB -0.288 38.077 38.487 -0.203 0.000 0.979 102 N HN 0.240 nan 8.380 nan 0.000 0.431 103 F N 1.658 121.591 119.950 -0.027 0.000 2.161 103 F HA -0.052 4.474 4.527 -0.001 0.000 0.300 103 F C 2.574 178.363 175.800 -0.018 0.000 1.089 103 F CA 0.629 58.599 58.000 -0.050 0.000 1.282 103 F CB -0.775 38.164 39.000 -0.102 0.000 1.010 103 F HN -0.030 nan 8.300 nan 0.000 0.485 104 R N 0.303 120.885 120.500 0.136 0.000 2.090 104 R HA -0.048 4.292 4.340 -0.001 0.000 0.228 104 R C 2.165 178.496 176.300 0.053 0.000 1.110 104 R CA 0.749 56.903 56.100 0.089 0.000 0.973 104 R CB -0.380 29.954 30.300 0.057 0.000 0.869 104 R HN 0.282 nan 8.270 nan 0.000 0.440 105 L N 0.278 121.494 121.223 -0.012 0.000 2.131 105 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 105 L C 2.138 179.020 176.870 0.019 0.000 1.092 105 L CA 0.511 55.298 54.840 -0.089 0.000 0.759 105 L CB -0.307 41.556 42.059 -0.325 0.000 0.903 105 L HN 0.268 nan 8.230 nan 0.000 0.435 106 L N -0.220 121.048 121.223 0.076 0.000 2.156 106 L HA 0.041 4.380 4.340 -0.001 0.000 0.208 106 L C 2.266 179.206 176.870 0.116 0.000 1.095 106 L CA 1.850 56.760 54.840 0.116 0.000 0.770 106 L CB -1.068 41.089 42.059 0.164 0.000 0.914 106 L HN 0.080 nan 8.230 nan 0.000 0.439 107 G N -0.482 108.406 108.800 0.146 0.000 2.421 107 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.216 107 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.216 107 G C 1.426 176.394 174.900 0.113 0.000 1.171 107 G CA 0.951 46.148 45.100 0.161 0.000 0.775 107 G HN 0.565 nan 8.290 nan 0.000 0.543 108 N N -0.128 118.635 118.700 0.105 0.000 2.166 108 N HA -0.105 4.635 4.740 -0.001 0.000 0.186 108 N C 2.180 177.742 175.510 0.087 0.000 1.019 108 N CA 1.024 54.135 53.050 0.102 0.000 0.856 108 N CB -0.050 38.497 38.487 0.100 0.000 0.993 108 N HN 0.196 nan 8.380 nan 0.000 0.426 109 V N 1.198 121.166 119.914 0.090 0.000 2.453 109 V HA -0.144 3.975 4.120 -0.001 0.000 0.247 109 V C 2.168 178.250 176.094 -0.020 0.000 1.048 109 V CA 0.881 63.215 62.300 0.057 0.000 1.049 109 V CB -0.498 31.377 31.823 0.086 0.000 0.672 109 V HN 0.278 nan 8.190 nan 0.000 0.457 110 L N 0.344 121.548 121.223 -0.031 0.000 2.021 110 L HA -0.187 4.153 4.340 -0.001 0.000 0.215 110 L C 2.385 179.170 176.870 -0.141 0.000 1.074 110 L CA 2.036 56.810 54.840 -0.109 0.000 0.760 110 L CB -0.655 41.308 42.059 -0.160 0.000 0.889 110 L HN 0.132 nan 8.230 nan 0.000 0.433 111 V N -1.166 118.714 119.914 -0.057 0.000 2.287 111 V HA -0.315 3.804 4.120 -0.001 0.000 0.248 111 V C 2.532 178.542 176.094 -0.139 0.000 1.053 111 V CA 1.753 64.025 62.300 -0.048 0.000 1.027 111 V CB -0.574 31.339 31.823 0.149 0.000 0.646 111 V HN 0.380 nan 8.190 nan 0.000 0.447 112 V N -0.180 119.699 119.914 -0.057 0.000 2.324 112 V HA -0.263 3.856 4.120 -0.001 0.000 0.250 112 V C 2.383 178.376 176.094 -0.169 0.000 1.060 112 V CA 2.133 64.394 62.300 -0.066 0.000 1.042 112 V CB -0.579 31.227 31.823 -0.028 0.000 0.650 112 V HN 0.426 nan 8.190 nan 0.000 0.450 113 V N -0.315 119.465 119.914 -0.224 0.000 2.270 113 V HA -0.252 3.868 4.120 -0.001 0.000 0.245 113 V C 2.329 178.176 176.094 -0.412 0.000 1.043 113 V CA 1.984 64.087 62.300 -0.330 0.000 1.014 113 V CB -0.641 30.985 31.823 -0.328 0.000 0.645 113 V HN 0.441 nan 8.190 nan 0.000 0.447 114 L N 0.464 121.417 121.223 -0.450 0.000 2.034 114 L HA -0.292 4.047 4.340 -0.001 0.000 0.217 114 L C 2.778 179.322 176.870 -0.542 0.000 1.077 114 L CA 1.919 56.430 54.840 -0.548 0.000 0.769 114 L CB -0.996 40.450 42.059 -1.021 0.000 0.890 114 L HN 0.392 nan 8.230 nan 0.000 0.435 115 A N -0.239 122.188 122.820 -0.655 0.000 1.883 115 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 115 A C 2.463 180.026 177.584 -0.035 0.000 1.186 115 A CA 2.034 53.960 52.037 -0.184 0.000 0.624 115 A CB -0.617 18.410 19.000 0.045 0.000 0.822 115 A HN 0.350 nan 8.150 nan 0.000 0.444 116 R N -1.494 118.946 120.500 -0.099 0.000 2.075 116 R HA -0.121 4.219 4.340 -0.001 0.000 0.232 116 R C 2.016 178.341 176.300 0.041 0.000 1.126 116 R CA 1.639 57.710 56.100 -0.048 0.000 0.963 116 R CB -0.344 29.888 30.300 -0.113 0.000 0.858 116 R HN 0.816 nan 8.270 nan 0.000 0.435 117 H N -2.473 116.553 119.070 -0.073 0.000 2.470 117 H HA -0.043 4.513 4.556 -0.001 0.000 0.289 117 H C 0.831 175.941 175.328 -0.362 0.000 1.033 117 H CA 0.896 56.822 56.048 -0.203 0.000 1.331 117 H CB 0.341 29.963 29.762 -0.234 0.000 1.414 117 H HN 0.351 nan 8.280 nan 0.000 0.545 118 H N -1.285 117.840 119.070 0.091 0.000 2.893 118 H HA 0.215 4.771 4.556 -0.001 0.000 0.270 118 H C 1.308 176.730 175.328 0.156 0.000 1.095 118 H CA 0.257 56.384 56.048 0.131 0.000 1.186 118 H CB 1.029 30.938 29.762 0.246 0.000 1.562 118 H HN 0.476 nan 8.280 nan 0.000 0.536 119 G N 1.847 110.761 108.800 0.191 0.000 2.566 119 G HA2 -0.480 3.479 3.960 -0.001 0.000 0.280 119 G HA3 -0.480 3.479 3.960 -0.001 0.000 0.280 119 G C 1.036 176.046 174.900 0.183 0.000 1.225 119 G CA 0.589 45.776 45.100 0.146 0.000 0.966 119 G HN 0.615 nan 8.290 nan 0.000 0.560 120 N N 0.660 119.441 118.700 0.135 0.000 2.550 120 N HA 0.129 4.869 4.740 -0.001 0.000 0.186 120 N C 1.608 177.202 175.510 0.139 0.000 1.110 120 N CA 1.633 54.753 53.050 0.117 0.000 0.912 120 N CB 0.004 38.536 38.487 0.075 0.000 0.968 120 N HN 0.740 nan 8.380 nan 0.000 0.448 121 E N -0.506 119.814 120.200 0.201 0.000 2.338 121 E HA -0.077 4.272 4.350 -0.001 0.000 0.197 121 E C -0.388 176.390 176.600 0.296 0.000 1.007 121 E CA 0.328 56.882 56.400 0.256 0.000 0.849 121 E CB -0.052 29.854 29.700 0.343 0.000 0.774 121 E HN 0.345 nan 8.360 nan 0.000 0.506 122 F N 2.700 122.712 119.950 0.102 0.000 2.661 122 F HA 0.032 4.558 4.527 -0.001 0.000 0.356 122 F C 0.399 176.179 175.800 -0.033 0.000 1.244 122 F CA -0.531 57.452 58.000 -0.027 0.000 1.290 122 F CB -0.811 38.184 39.000 -0.009 0.000 1.677 122 F HN -0.223 nan 8.300 nan 0.000 0.649 123 T N 1.726 116.179 114.554 -0.169 0.000 2.900 123 T HA 0.126 4.476 4.350 -0.001 0.000 0.307 123 T C -1.530 172.996 174.700 -0.290 0.000 1.065 123 T CA -1.333 60.672 62.100 -0.160 0.000 1.105 123 T CB 1.062 69.875 68.868 -0.091 0.000 0.979 123 T HN 0.175 nan 8.240 nan 0.000 0.544 124 P HA -0.116 nan 4.420 nan 0.000 0.216 124 P C 1.746 178.937 177.300 -0.183 0.000 1.150 124 P CA 0.947 63.941 63.100 -0.175 0.000 0.843 124 P CB -0.334 31.310 31.700 -0.092 0.000 0.787 125 V N -2.622 117.205 119.914 -0.145 0.000 2.548 125 V HA -0.150 3.969 4.120 -0.001 0.000 0.249 125 V C 2.278 178.284 176.094 -0.146 0.000 1.055 125 V CA 1.323 63.554 62.300 -0.114 0.000 1.065 125 V CB -1.583 30.196 31.823 -0.073 0.000 0.681 125 V HN 0.018 nan 8.190 nan 0.000 0.462 126 L N -0.241 120.846 121.223 -0.226 0.000 2.131 126 L HA -0.076 4.263 4.340 -0.001 0.000 0.206 126 L C 2.798 179.496 176.870 -0.287 0.000 1.087 126 L CA 1.725 56.418 54.840 -0.244 0.000 0.767 126 L CB -0.289 41.580 42.059 -0.317 0.000 0.917 126 L HN 0.395 nan 8.230 nan 0.000 0.441 127 Q N -0.337 119.108 119.800 -0.592 0.000 2.061 127 Q HA -0.278 4.062 4.340 -0.001 0.000 0.204 127 Q C 2.178 178.119 176.000 -0.098 0.000 0.984 127 Q CA 1.956 57.455 55.803 -0.506 0.000 0.846 127 Q CB -0.239 28.138 28.738 -0.601 0.000 0.902 127 Q HN 0.575 nan 8.270 nan 0.000 0.421 128 A N 1.157 123.910 122.820 -0.111 0.000 1.927 128 A HA -0.287 4.032 4.320 -0.001 0.000 0.220 128 A C 1.674 179.245 177.584 -0.021 0.000 1.185 128 A CA 2.134 54.143 52.037 -0.047 0.000 0.639 128 A CB -0.836 18.129 19.000 -0.057 0.000 0.820 128 A HN 0.563 nan 8.150 nan 0.000 0.451 129 D N -1.212 119.163 120.400 -0.041 0.000 2.097 129 D HA -0.078 4.561 4.640 -0.001 0.000 0.197 129 D C 1.605 177.847 176.300 -0.098 0.000 0.984 129 D CA 1.010 54.962 54.000 -0.081 0.000 0.826 129 D CB -0.501 40.228 40.800 -0.118 0.000 0.973 129 D HN 0.471 nan 8.370 nan 0.000 0.460 130 F N 1.446 121.390 119.950 -0.011 0.000 2.171 130 F HA -0.147 4.380 4.527 -0.001 0.000 0.300 130 F C 2.539 178.385 175.800 0.077 0.000 1.090 130 F CA 0.929 58.973 58.000 0.073 0.000 1.293 130 F CB -0.135 38.979 39.000 0.190 0.000 1.013 130 F HN -0.099 nan 8.300 nan 0.000 0.486 131 Q N 0.420 120.348 119.800 0.213 0.000 2.135 131 Q HA -0.214 4.125 4.340 -0.001 0.000 0.204 131 Q C 2.155 178.204 176.000 0.082 0.000 0.981 131 Q CA 1.412 57.298 55.803 0.139 0.000 0.856 131 Q CB -0.474 28.316 28.738 0.086 0.000 0.902 131 Q HN 0.452 nan 8.270 nan 0.000 0.425 132 K N -0.011 120.408 120.400 0.032 0.000 2.057 132 K HA -0.053 4.267 4.320 -0.001 0.000 0.206 132 K C 2.200 178.790 176.600 -0.017 0.000 1.050 132 K CA 0.819 57.103 56.287 -0.005 0.000 0.935 132 K CB 0.014 32.495 32.500 -0.033 0.000 0.715 132 K HN -0.027 nan 8.250 nan 0.000 0.439 133 V N 1.472 121.360 119.914 -0.042 0.000 2.332 133 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 133 V C 2.332 178.468 176.094 0.070 0.000 1.055 133 V CA 2.006 64.283 62.300 -0.039 0.000 1.038 133 V CB -0.423 31.307 31.823 -0.155 0.000 0.651 133 V HN 0.244 nan 8.190 nan 0.000 0.450 134 V N -1.294 118.720 119.914 0.167 0.000 2.407 134 V HA -0.014 4.105 4.120 -0.001 0.000 0.245 134 V C 2.494 178.636 176.094 0.080 0.000 1.041 134 V CA 1.578 64.005 62.300 0.211 0.000 1.040 134 V CB -1.303 30.685 31.823 0.276 0.000 0.671 134 V HN 0.365 nan 8.190 nan 0.000 0.455 135 A N 1.557 124.410 122.820 0.056 0.000 1.940 135 A HA 0.011 4.331 4.320 -0.001 0.000 0.219 135 A C 2.376 179.948 177.584 -0.021 0.000 1.176 135 A CA 2.148 54.199 52.037 0.023 0.000 0.631 135 A CB -1.531 17.483 19.000 0.023 0.000 0.814 135 A HN 0.706 nan 8.150 nan 0.000 0.446 136 G N -0.413 108.363 108.800 -0.040 0.000 2.433 136 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.216 136 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.216 136 G C 1.538 176.349 174.900 -0.148 0.000 1.186 136 G CA 1.334 46.391 45.100 -0.072 0.000 0.779 136 G HN 0.323 nan 8.290 nan 0.000 0.543 137 V N 1.809 121.578 119.914 -0.243 0.000 2.282 137 V HA -0.206 3.913 4.120 -0.001 0.000 0.249 137 V C 3.377 179.172 176.094 -0.499 0.000 1.057 137 V CA 2.231 64.204 62.300 -0.545 0.000 1.032 137 V CB -1.094 30.215 31.823 -0.857 0.000 0.645 137 V HN 0.507 nan 8.190 nan 0.000 0.447 138 A N 0.263 122.930 122.820 -0.255 0.000 1.892 138 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 138 A C 2.125 179.662 177.584 -0.079 0.000 1.188 138 A CA 2.289 54.257 52.037 -0.114 0.000 0.631 138 A CB -0.759 18.266 19.000 0.043 0.000 0.822 138 A HN 0.611 nan 8.150 nan 0.000 0.447 139 N N 0.238 118.907 118.700 -0.053 0.000 2.058 139 N HA -0.161 4.579 4.740 -0.001 0.000 0.191 139 N C 2.045 177.446 175.510 -0.182 0.000 1.037 139 N CA 1.665 54.715 53.050 0.001 0.000 0.848 139 N CB -0.725 37.794 38.487 0.053 0.000 1.021 139 N HN 0.455 nan 8.380 nan 0.000 0.422 140 A N 1.660 124.350 122.820 -0.217 0.000 1.909 140 A HA -0.198 4.122 4.320 -0.001 0.000 0.221 140 A C 2.437 179.883 177.584 -0.229 0.000 1.223 140 A CA 1.558 53.480 52.037 -0.193 0.000 0.658 140 A CB -1.044 17.892 19.000 -0.107 0.000 0.831 140 A HN 0.289 nan 8.150 nan 0.000 0.462 141 L N -1.362 119.615 121.223 -0.410 0.000 2.109 141 L HA -0.100 4.240 4.340 -0.001 0.000 0.207 141 L C 3.028 179.705 176.870 -0.322 0.000 1.086 141 L CA 0.841 55.338 54.840 -0.573 0.000 0.760 141 L CB -0.410 40.911 42.059 -1.230 0.000 0.910 141 L HN 0.448 nan 8.230 nan 0.000 0.437 142 A N -1.230 121.538 122.820 -0.086 0.000 2.019 142 A HA -0.262 4.058 4.320 -0.001 0.000 0.219 142 A C 2.016 179.563 177.584 -0.061 0.000 1.164 142 A CA 1.181 53.312 52.037 0.155 0.000 0.644 142 A CB -0.707 18.467 19.000 0.290 0.000 0.805 142 A HN 0.414 nan 8.150 nan 0.000 0.449 143 H N 0.653 119.494 119.070 -0.382 0.000 2.266 143 H HA -0.175 4.380 4.556 -0.001 0.000 0.286 143 H C 0.948 176.079 175.328 -0.329 0.000 1.102 143 H CA 2.153 57.881 56.048 -0.533 0.000 1.182 143 H CB -0.249 29.292 29.762 -0.368 0.000 1.345 143 H HN 0.264 nan 8.280 nan 0.000 0.485 144 K N 0.553 120.823 120.400 -0.216 0.000 2.773 144 K HA -0.060 4.260 4.320 -0.001 0.000 0.222 144 K C 0.013 176.382 176.600 -0.385 0.000 0.985 144 K CA 0.474 56.587 56.287 -0.289 0.000 1.126 144 K CB -0.934 31.401 32.500 -0.275 0.000 0.919 144 K HN 0.676 nan 8.250 nan 0.000 0.487 145 Y N -5.813 114.535 120.300 0.080 0.000 2.922 145 Y HA 0.266 4.816 4.550 -0.000 0.000 0.294 145 Y C 0.372 176.376 175.900 0.174 0.000 0.979 145 Y CA -1.175 56.987 58.100 0.104 0.000 1.228 145 Y CB -0.407 38.112 38.460 0.098 0.000 1.425 145 Y HN -0.093 nan 8.280 nan 0.000 0.588 146 H N 0.000 119.265 119.070 0.325 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.186 56.048 0.231 0.000 1.023 146 H CB 0.000 29.868 29.762 0.177 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496