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 3c8o_1_A DATA FIRST_RESID 2 DATA SEQUENCE HYVTPDLCDA YPELVQVVEP MFSNFGGRDS FGGEIVTIKC FEDNSLVKEQ DATA SEQUENCE VDKDGKGKVL VVDGGGSLRR ALLGDMLAEK AAKNGWEGIV VYGCIRDVDV DATA SEQUENCE IAQTDLGVQA LASHPLKTDK RGIGDLNVAV TFGGVTFRPG EFVYADNNGI DATA SEQUENCE IVSPQALKMP 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.117 175.328 -0.351 0.000 0.993 2 H CA 0.000 55.959 56.048 -0.149 0.000 1.023 2 H CB 0.000 29.712 29.762 -0.083 0.000 1.292 3 Y N 3.320 123.429 120.300 -0.319 0.000 2.485 3 Y HA 0.606 5.165 4.550 0.014 0.000 0.345 3 Y C -0.574 175.102 175.900 -0.373 0.000 0.998 3 Y CA -1.088 56.851 58.100 -0.268 0.000 1.059 3 Y CB 2.330 40.751 38.460 -0.066 0.000 1.234 3 Y HN 0.391 nan 8.280 nan 0.000 0.461 4 V N 1.927 121.778 119.914 -0.104 0.000 2.349 4 V HA 0.112 4.241 4.120 0.014 0.000 0.284 4 V C 0.648 176.728 176.094 -0.024 0.000 1.014 4 V CA -0.476 61.773 62.300 -0.084 0.000 0.826 4 V CB 0.944 32.721 31.823 -0.077 0.000 1.009 4 V HN 1.068 nan 8.190 nan 0.000 0.431 5 T N 3.110 117.657 114.554 -0.011 0.000 2.788 5 T HA -0.077 4.281 4.350 0.014 0.000 0.268 5 T C -0.507 174.190 174.700 -0.005 0.000 1.044 5 T CA 1.587 63.684 62.100 -0.005 0.000 1.139 5 T CB -1.043 67.827 68.868 0.004 0.000 0.867 5 T HN 0.515 nan 8.240 nan 0.000 0.454 6 P HA -0.034 nan 4.420 nan 0.000 0.215 6 P C 1.080 178.368 177.300 -0.020 0.000 1.153 6 P CA 1.319 64.415 63.100 -0.007 0.000 0.853 6 P CB -0.214 31.484 31.700 -0.003 0.000 0.788 7 D N -0.972 119.413 120.400 -0.025 0.000 2.144 7 D HA -0.103 4.546 4.640 0.014 0.000 0.199 7 D C 1.984 178.252 176.300 -0.054 0.000 0.984 7 D CA 1.002 54.977 54.000 -0.042 0.000 0.834 7 D CB -0.710 40.069 40.800 -0.034 0.000 0.955 7 D HN 0.170 nan 8.370 nan 0.000 0.465 8 L N -0.102 121.109 121.223 -0.021 0.000 2.072 8 L HA -0.121 4.227 4.340 0.014 0.000 0.205 8 L C 2.542 179.444 176.870 0.052 0.000 1.079 8 L CA 0.599 55.460 54.840 0.035 0.000 0.752 8 L CB -0.304 41.734 42.059 -0.034 0.000 0.906 8 L HN 0.120 nan 8.230 nan 0.000 0.436 9 C N -0.010 119.297 119.300 0.011 0.000 2.429 9 C HA -0.159 4.309 4.460 0.014 0.000 0.277 9 C C 2.420 177.395 174.990 -0.024 0.000 1.262 9 C CA 0.661 59.685 59.018 0.009 0.000 1.733 9 C CB -0.750 26.992 27.740 0.003 0.000 2.010 9 C HN 0.541 nan 8.230 nan 0.000 0.483 10 D N 0.849 121.215 120.400 -0.055 0.000 2.117 10 D HA -0.055 4.593 4.640 0.014 0.000 0.197 10 D C 2.248 178.454 176.300 -0.156 0.000 0.987 10 D CA 1.683 55.632 54.000 -0.084 0.000 0.829 10 D CB -0.424 40.329 40.800 -0.077 0.000 0.961 10 D HN 0.507 nan 8.370 nan 0.000 0.460 11 A N -0.563 122.095 122.820 -0.269 0.000 1.970 11 A HA -0.061 4.268 4.320 0.014 0.000 0.216 11 A C 0.446 177.609 177.584 -0.701 0.000 1.170 11 A CA 0.684 52.377 52.037 -0.574 0.000 0.645 11 A CB -0.280 18.192 19.000 -0.880 0.000 0.816 11 A HN 0.289 nan 8.150 nan 0.000 0.447 12 Y N -0.711 119.557 120.300 -0.053 0.000 2.495 12 Y HA 0.274 4.832 4.550 0.013 0.000 0.362 12 Y C -1.776 174.101 175.900 -0.039 0.000 0.956 12 Y CA -1.954 56.116 58.100 -0.050 0.000 1.127 12 Y CB 0.767 39.189 38.460 -0.065 0.000 1.173 12 Y HN 0.232 nan 8.280 nan 0.000 0.639 13 P HA -0.176 nan 4.420 nan 0.000 0.220 13 P C 0.559 177.879 177.300 0.033 0.000 1.148 13 P CA 1.514 64.630 63.100 0.026 0.000 0.803 13 P CB 0.457 32.155 31.700 -0.002 0.000 0.782 14 E N -0.442 119.784 120.200 0.044 0.000 2.481 14 E HA 0.051 4.410 4.350 0.014 0.000 0.195 14 E C 1.866 178.483 176.600 0.029 0.000 1.047 14 E CA 0.445 56.863 56.400 0.030 0.000 0.867 14 E CB -0.287 29.429 29.700 0.028 0.000 0.858 14 E HN 0.354 nan 8.360 nan 0.000 0.513 15 L N 0.942 122.194 121.223 0.048 0.000 2.537 15 L HA 0.115 4.463 4.340 0.014 0.000 0.224 15 L C 0.928 177.806 176.870 0.013 0.000 1.065 15 L CA -0.136 54.718 54.840 0.023 0.000 0.860 15 L CB 0.752 42.812 42.059 0.003 0.000 1.086 15 L HN -0.039 nan 8.230 nan 0.000 0.482 16 V N -1.740 118.191 119.914 0.029 0.000 2.607 16 V HA 0.389 4.517 4.120 0.014 0.000 0.289 16 V C -0.502 175.586 176.094 -0.011 0.000 1.053 16 V CA -0.518 61.792 62.300 0.017 0.000 0.996 16 V CB 1.246 33.092 31.823 0.038 0.000 0.995 16 V HN 0.157 nan 8.190 nan 0.000 0.476 17 Q N 2.591 122.370 119.800 -0.036 0.000 2.353 17 Q HA 0.665 5.013 4.340 0.014 0.000 0.268 17 Q C -1.356 174.612 176.000 -0.054 0.000 1.045 17 Q CA -0.861 54.906 55.803 -0.061 0.000 0.811 17 Q CB 2.754 31.421 28.738 -0.118 0.000 1.305 17 Q HN 0.769 nan 8.270 nan 0.000 0.447 18 V N 2.531 122.426 119.914 -0.032 0.000 2.394 18 V HA 0.219 4.348 4.120 0.014 0.000 0.282 18 V C 0.231 176.327 176.094 0.002 0.000 1.031 18 V CA -0.756 61.541 62.300 -0.005 0.000 0.881 18 V CB 1.402 33.236 31.823 0.017 0.000 0.982 18 V HN 0.549 nan 8.190 nan 0.000 0.451 19 V N 4.339 124.272 119.914 0.031 0.000 2.763 19 V HA 0.023 4.152 4.120 0.014 0.000 0.306 19 V C 0.804 176.996 176.094 0.162 0.000 1.059 19 V CA -0.212 62.153 62.300 0.109 0.000 1.138 19 V CB 0.277 32.228 31.823 0.213 0.000 0.940 19 V HN 0.926 nan 8.190 nan 0.000 0.489 20 E N 5.572 125.879 120.200 0.178 0.000 2.529 20 E HA 0.045 4.404 4.350 0.014 0.000 0.259 20 E C -2.241 174.486 176.600 0.212 0.000 0.966 20 E CA -1.082 55.414 56.400 0.161 0.000 0.937 20 E CB 0.197 29.982 29.700 0.142 0.000 0.923 20 E HN 0.510 nan 8.360 nan 0.000 0.468 21 P HA -0.056 nan 4.420 nan 0.000 0.264 21 P C -0.221 177.151 177.300 0.120 0.000 1.537 21 P CA 0.629 63.821 63.100 0.154 0.000 1.189 21 P CB -0.134 31.626 31.700 0.100 0.000 1.687 22 M N -1.052 118.626 119.600 0.129 0.000 2.193 22 M HA 0.355 4.843 4.480 0.014 0.000 0.365 22 M C -0.690 175.520 176.300 -0.150 0.000 0.877 22 M CA 0.018 55.288 55.300 -0.049 0.000 1.077 22 M CB 0.506 33.019 32.600 -0.146 0.000 1.967 22 M HN -0.205 nan 8.290 nan 0.000 0.668 23 F N 1.660 121.702 119.950 0.154 0.000 2.399 23 F HA 0.678 5.225 4.527 0.032 0.000 0.328 23 F C 0.329 176.201 175.800 0.120 0.000 1.084 23 F CA -0.459 57.643 58.000 0.170 0.000 1.053 23 F CB 1.745 40.868 39.000 0.205 0.000 1.209 23 F HN -0.036 nan 8.300 nan 0.000 0.502 24 S N 1.069 116.960 115.700 0.318 0.000 2.536 24 S HA 0.349 4.828 4.470 0.014 0.000 0.298 24 S C -0.898 173.698 174.600 -0.006 0.000 1.083 24 S CA -0.944 57.281 58.200 0.041 0.000 0.995 24 S CB 1.408 64.491 63.200 -0.196 0.000 1.058 24 S HN 0.433 nan 8.310 nan 0.000 0.488 25 N N 0.730 119.362 118.700 -0.114 0.000 2.488 25 N HA 0.406 5.154 4.740 0.014 0.000 0.274 25 N C -0.563 174.786 175.510 -0.268 0.000 1.111 25 N CA 0.024 53.060 53.050 -0.023 0.000 0.974 25 N CB 0.335 38.853 38.487 0.051 0.000 1.089 25 N HN 0.557 nan 8.380 nan 0.000 0.465 26 F N -0.739 119.275 119.950 0.107 0.000 2.819 26 F HA 0.336 4.868 4.527 0.009 0.000 0.325 26 F C 1.624 177.452 175.800 0.046 0.000 1.041 26 F CA -0.416 57.624 58.000 0.065 0.000 1.184 26 F CB 0.178 39.207 39.000 0.049 0.000 1.019 26 F HN 0.413 nan 8.300 nan 0.000 0.590 27 G N -0.320 108.605 108.800 0.209 0.000 2.580 27 G HA2 0.384 4.352 3.960 0.014 0.000 0.278 27 G HA3 0.384 4.352 3.960 0.014 0.000 0.278 27 G C 1.137 176.096 174.900 0.098 0.000 1.212 27 G CA 0.020 45.187 45.100 0.113 0.000 0.939 27 G HN 0.229 nan 8.290 nan 0.000 0.513 28 G N -0.892 107.951 108.800 0.071 0.000 2.443 28 G HA2 -0.063 3.906 3.960 0.014 0.000 0.219 28 G HA3 -0.063 3.906 3.960 0.014 0.000 0.219 28 G C 0.948 175.902 174.900 0.090 0.000 1.131 28 G CA 0.003 45.145 45.100 0.071 0.000 0.775 28 G HN 0.472 nan 8.290 nan 0.000 0.547 29 R N 0.835 121.399 120.500 0.106 0.000 2.207 29 R HA 0.230 4.578 4.340 0.014 0.000 0.334 29 R C 0.070 176.512 176.300 0.236 0.000 1.013 29 R CA -0.043 56.155 56.100 0.165 0.000 0.858 29 R CB 1.119 31.525 30.300 0.176 0.000 1.094 29 R HN 0.273 nan 8.270 nan 0.000 0.457 30 D N 0.102 120.639 120.400 0.229 0.000 2.355 30 D HA -0.085 4.563 4.640 0.014 0.000 0.218 30 D C 0.235 176.710 176.300 0.291 0.000 1.004 30 D CA 0.144 54.289 54.000 0.242 0.000 0.880 30 D CB 0.377 41.274 40.800 0.161 0.000 0.911 30 D HN 0.288 nan 8.370 nan 0.000 0.528 31 S N -0.234 115.669 115.700 0.339 0.000 2.538 31 S HA 0.722 5.200 4.470 0.014 0.000 0.288 31 S C -0.683 174.208 174.600 0.484 0.000 1.108 31 S CA -1.067 57.308 58.200 0.292 0.000 0.971 31 S CB 1.268 64.566 63.200 0.164 0.000 1.041 31 S HN 0.314 nan 8.310 nan 0.000 0.483 32 F N -1.070 119.050 119.950 0.284 0.000 2.741 32 F HA 0.942 5.477 4.527 0.012 0.000 0.311 32 F C -0.361 175.561 175.800 0.203 0.000 1.149 32 F CA -0.443 57.746 58.000 0.315 0.000 0.930 32 F CB 1.007 40.126 39.000 0.198 0.000 1.312 32 F HN 1.021 nan 8.300 nan 0.000 0.450 33 G N -0.529 108.426 108.800 0.258 0.000 2.547 33 G HA2 0.773 4.741 3.960 0.014 0.000 0.291 33 G HA3 0.773 4.741 3.960 0.014 0.000 0.291 33 G C -1.035 173.831 174.900 -0.057 0.000 1.471 33 G CA -0.223 44.722 45.100 -0.258 0.000 0.798 33 G HN 2.019 nan 8.290 nan 0.000 0.504 34 G N -1.095 107.553 108.800 -0.253 0.000 2.345 34 G HA2 0.440 4.408 3.960 0.014 0.000 0.285 34 G HA3 0.440 4.408 3.960 0.014 0.000 0.285 34 G C -1.272 173.611 174.900 -0.027 0.000 1.297 34 G CA -0.289 44.836 45.100 0.042 0.000 0.875 34 G HN 0.755 nan 8.290 nan 0.000 0.506 35 E N -0.171 119.959 120.200 -0.117 0.000 2.316 35 E HA 0.379 4.737 4.350 0.014 0.000 0.275 35 E C 0.070 176.485 176.600 -0.308 0.000 1.029 35 E CA -0.419 55.635 56.400 -0.577 0.000 0.871 35 E CB 0.499 29.907 29.700 -0.486 0.000 1.022 35 E HN 0.321 nan 8.360 nan 0.000 0.418 36 I N 4.929 125.294 120.570 -0.341 0.000 2.471 36 I HA 0.052 4.230 4.170 0.014 0.000 0.286 36 I C 0.090 176.173 176.117 -0.057 0.000 1.079 36 I CA -0.193 61.035 61.300 -0.120 0.000 1.398 36 I CB 0.981 38.937 38.000 -0.074 0.000 1.403 36 I HN 0.275 nan 8.210 nan 0.000 0.530 37 V N 5.831 125.780 119.914 0.058 0.000 2.555 37 V HA 0.685 4.813 4.120 0.014 0.000 0.302 37 V C -0.014 176.127 176.094 0.078 0.000 1.038 37 V CA -0.099 62.254 62.300 0.089 0.000 0.887 37 V CB 2.038 33.969 31.823 0.181 0.000 0.991 37 V HN 0.844 nan 8.190 nan 0.000 0.434 38 T N 4.500 119.086 114.554 0.054 0.000 2.918 38 T HA 0.797 5.155 4.350 0.014 0.000 0.286 38 T C -0.531 174.190 174.700 0.035 0.000 1.026 38 T CA -0.683 61.443 62.100 0.044 0.000 1.031 38 T CB 1.595 70.499 68.868 0.060 0.000 1.046 38 T HN 0.709 nan 8.240 nan 0.000 0.479 39 I N 1.193 121.780 120.570 0.028 0.000 2.533 39 I HA 0.434 4.613 4.170 0.014 0.000 0.290 39 I C -0.301 175.846 176.117 0.051 0.000 1.056 39 I CA -0.899 60.414 61.300 0.022 0.000 1.057 39 I CB 2.410 40.400 38.000 -0.017 0.000 1.240 39 I HN 0.592 nan 8.210 nan 0.000 0.423 40 K N 6.365 126.800 120.400 0.059 0.000 2.265 40 K HA 0.704 5.033 4.320 0.014 0.000 0.267 40 K C -1.008 175.634 176.600 0.069 0.000 0.994 40 K CA -0.357 55.979 56.287 0.082 0.000 0.860 40 K CB 1.266 33.819 32.500 0.089 0.000 1.099 40 K HN 0.871 nan 8.250 nan 0.000 0.448 41 C N 1.392 120.742 119.300 0.084 0.000 3.336 41 C HA 0.764 5.232 4.460 0.014 0.000 0.339 41 C C -1.601 173.493 174.990 0.173 0.000 1.468 41 C CA -1.233 57.835 59.018 0.084 0.000 1.287 41 C CB 0.862 28.614 27.740 0.020 0.000 1.682 41 C HN 0.832 nan 8.230 nan 0.000 0.451 42 F N 1.400 121.327 119.950 -0.039 0.000 2.689 42 F HA 0.497 5.029 4.527 0.008 0.000 0.332 42 F C 0.349 176.108 175.800 -0.068 0.000 1.209 42 F CA -0.103 57.863 58.000 -0.056 0.000 1.028 42 F CB 1.043 40.018 39.000 -0.041 0.000 1.291 42 F HN 1.007 nan 8.300 nan 0.000 0.500 43 E N 2.787 122.599 120.200 -0.647 0.000 2.328 43 E HA -0.260 4.099 4.350 0.014 0.000 0.233 43 E C -1.051 175.406 176.600 -0.237 0.000 1.219 43 E CA 1.198 57.282 56.400 -0.527 0.000 0.717 43 E CB -0.765 28.523 29.700 -0.686 0.000 1.210 43 E HN 0.499 nan 8.360 nan 0.000 0.381 44 D N 0.298 120.599 120.400 -0.164 0.000 2.419 44 D HA 0.057 4.705 4.640 0.014 0.000 0.219 44 D C -0.397 175.850 176.300 -0.087 0.000 1.349 44 D CA -0.606 53.338 54.000 -0.094 0.000 0.964 44 D CB 0.430 41.204 40.800 -0.042 0.000 1.463 44 D HN 0.081 nan 8.370 nan 0.000 0.573 45 N N 1.882 120.526 118.700 -0.094 0.000 2.320 45 N HA 0.017 4.765 4.740 0.014 0.000 0.237 45 N C 0.548 176.013 175.510 -0.075 0.000 1.129 45 N CA -0.306 52.688 53.050 -0.093 0.000 0.854 45 N CB 0.409 38.829 38.487 -0.113 0.000 1.083 45 N HN 0.066 nan 8.380 nan 0.000 0.504 46 S N 0.828 116.494 115.700 -0.057 0.000 2.372 46 S HA -0.105 4.373 4.470 0.014 0.000 0.227 46 S C 1.578 176.152 174.600 -0.044 0.000 1.044 46 S CA 1.072 59.246 58.200 -0.044 0.000 1.050 46 S CB -0.131 63.052 63.200 -0.029 0.000 0.901 46 S HN 0.265 nan 8.310 nan 0.000 0.447 47 L N 0.911 122.108 121.223 -0.042 0.000 2.217 47 L HA 0.022 4.371 4.340 0.014 0.000 0.211 47 L C 2.205 179.034 176.870 -0.069 0.000 1.107 47 L CA 0.796 55.612 54.840 -0.040 0.000 0.783 47 L CB -0.693 41.351 42.059 -0.025 0.000 0.919 47 L HN 0.136 nan 8.230 nan 0.000 0.442 48 V N -0.185 119.672 119.914 -0.095 0.000 2.255 48 V HA -0.370 3.758 4.120 0.014 0.000 0.247 48 V C 2.573 178.576 176.094 -0.150 0.000 1.051 48 V CA 2.121 64.334 62.300 -0.146 0.000 1.018 48 V CB -0.624 31.109 31.823 -0.150 0.000 0.641 48 V HN 0.474 nan 8.190 nan 0.000 0.445 49 K N -0.033 120.303 120.400 -0.108 0.000 2.063 49 K HA -0.246 4.082 4.320 0.014 0.000 0.208 49 K C 2.152 178.715 176.600 -0.062 0.000 1.048 49 K CA 1.970 58.205 56.287 -0.086 0.000 0.928 49 K CB -0.200 32.262 32.500 -0.064 0.000 0.713 49 K HN 0.561 nan 8.250 nan 0.000 0.442 50 E N -0.177 119.996 120.200 -0.045 0.000 2.085 50 E HA -0.217 4.142 4.350 0.014 0.000 0.194 50 E C 2.248 178.853 176.600 0.008 0.000 0.994 50 E CA 1.175 57.567 56.400 -0.013 0.000 0.801 50 E CB 0.087 29.784 29.700 -0.006 0.000 0.743 50 E HN 0.367 nan 8.360 nan 0.000 0.453 51 Q N -0.168 119.616 119.800 -0.028 0.000 2.096 51 Q HA -0.080 4.268 4.340 0.014 0.000 0.197 51 Q C 2.521 178.536 176.000 0.025 0.000 0.964 51 Q CA 1.174 56.991 55.803 0.024 0.000 0.838 51 Q CB -0.253 28.439 28.738 -0.076 0.000 0.906 51 Q HN 0.355 nan 8.270 nan 0.000 0.444 52 V N -1.046 118.736 119.914 -0.220 0.000 2.867 52 V HA -0.128 4.001 4.120 0.014 0.000 0.260 52 V C 1.293 177.432 176.094 0.074 0.000 1.099 52 V CA 1.746 63.892 62.300 -0.258 0.000 1.122 52 V CB -0.399 31.228 31.823 -0.326 0.000 0.708 52 V HN -0.006 nan 8.190 nan 0.000 0.490 53 D N 0.540 120.988 120.400 0.080 0.000 2.347 53 D HA 0.079 4.727 4.640 0.014 0.000 0.215 53 D C 0.939 177.330 176.300 0.151 0.000 0.976 53 D CA 0.754 54.812 54.000 0.097 0.000 0.884 53 D CB 0.125 40.955 40.800 0.050 0.000 0.915 53 D HN 0.612 nan 8.370 nan 0.000 0.526 54 K N 0.626 121.177 120.400 0.252 0.000 2.106 54 K HA 0.154 4.482 4.320 0.014 0.000 0.246 54 K C -0.299 176.413 176.600 0.186 0.000 0.987 54 K CA -0.887 55.524 56.287 0.206 0.000 0.904 54 K CB 1.083 33.705 32.500 0.202 0.000 1.071 54 K HN -0.222 nan 8.250 nan 0.000 0.453 55 D N 0.553 120.957 120.400 0.007 0.000 2.434 55 D HA 0.025 4.674 4.640 0.014 0.000 0.252 55 D C 0.290 176.317 176.300 -0.455 0.000 1.185 55 D CA 0.466 54.381 54.000 -0.142 0.000 0.886 55 D CB 0.594 41.330 40.800 -0.108 0.000 1.148 55 D HN 0.669 nan 8.370 nan 0.000 0.483 56 G N 3.210 111.507 108.800 -0.838 0.000 3.735 56 G HA2 0.005 3.974 3.960 0.014 0.000 0.283 56 G HA3 0.005 3.974 3.960 0.014 0.000 0.283 56 G C 0.471 174.860 174.900 -0.851 0.000 1.007 56 G CA -0.476 43.578 45.100 -1.743 0.000 0.821 56 G HN 0.410 nan 8.290 nan 0.000 0.505 57 K N 1.111 121.251 120.400 -0.433 0.000 2.491 57 K HA 0.366 4.694 4.320 0.014 0.000 0.279 57 K C 1.444 177.947 176.600 -0.161 0.000 1.026 57 K CA 1.095 57.259 56.287 -0.205 0.000 1.070 57 K CB 0.046 32.475 32.500 -0.120 0.000 0.887 57 K HN 0.502 nan 8.250 nan 0.000 0.481 58 G N 3.021 111.788 108.800 -0.056 0.000 2.153 58 G HA2 -0.311 3.657 3.960 0.014 0.000 0.252 58 G HA3 -0.311 3.657 3.960 0.014 0.000 0.252 58 G C -0.390 174.507 174.900 -0.005 0.000 0.994 58 G CA 0.708 45.822 45.100 0.024 0.000 0.698 58 G HN 0.565 nan 8.290 nan 0.000 0.521 59 K N -0.844 119.499 120.400 -0.096 0.000 2.385 59 K HA 0.715 5.043 4.320 0.014 0.000 0.248 59 K C -0.664 176.031 176.600 0.159 0.000 0.955 59 K CA -0.943 55.288 56.287 -0.093 0.000 0.816 59 K CB 3.065 35.344 32.500 -0.369 0.000 1.250 59 K HN 0.037 nan 8.250 nan 0.000 0.434 60 V N 2.828 122.881 119.914 0.232 0.000 2.487 60 V HA 0.259 4.388 4.120 0.014 0.000 0.298 60 V C -0.930 175.358 176.094 0.324 0.000 1.028 60 V CA -0.949 61.548 62.300 0.328 0.000 0.860 60 V CB 1.566 33.530 31.823 0.236 0.000 0.991 60 V HN 0.541 nan 8.190 nan 0.000 0.427 61 L N 6.725 128.088 121.223 0.234 0.000 2.278 61 L HA 0.459 4.807 4.340 0.014 0.000 0.287 61 L C -0.226 176.619 176.870 -0.041 0.000 1.072 61 L CA 0.460 55.291 54.840 -0.016 0.000 0.819 61 L CB 1.149 42.920 42.059 -0.480 0.000 1.176 61 L HN 0.474 nan 8.230 nan 0.000 0.435 62 V N 6.565 126.463 119.914 -0.026 0.000 2.333 62 V HA 0.319 4.447 4.120 0.014 0.000 0.274 62 V C -0.185 175.884 176.094 -0.042 0.000 1.028 62 V CA -0.634 61.620 62.300 -0.076 0.000 0.851 62 V CB 1.389 33.110 31.823 -0.170 0.000 1.000 62 V HN 0.464 nan 8.190 nan 0.000 0.456 63 V N 4.082 123.963 119.914 -0.055 0.000 2.311 63 V HA 0.283 4.411 4.120 0.014 0.000 0.275 63 V C 0.115 176.181 176.094 -0.047 0.000 1.022 63 V CA -0.532 61.739 62.300 -0.048 0.000 0.830 63 V CB 1.505 33.272 31.823 -0.094 0.000 1.012 63 V HN 0.845 nan 8.190 nan 0.000 0.452 64 D N 4.545 124.983 120.400 0.063 0.000 2.402 64 D HA 0.202 4.851 4.640 0.014 0.000 0.235 64 D C 1.047 177.403 176.300 0.092 0.000 1.226 64 D CA -0.003 54.059 54.000 0.105 0.000 0.918 64 D CB 1.316 42.298 40.800 0.305 0.000 1.043 64 D HN 0.622 nan 8.370 nan 0.000 0.506 65 G N 1.888 110.697 108.800 0.015 0.000 3.448 65 G HA2 0.348 4.316 3.960 0.014 0.000 0.261 65 G HA3 0.348 4.316 3.960 0.014 0.000 0.261 65 G C 1.144 176.100 174.900 0.094 0.000 1.173 65 G CA -0.036 45.060 45.100 -0.005 0.000 0.835 65 G HN 0.768 nan 8.290 nan 0.000 0.534 66 G N -0.620 108.299 108.800 0.197 0.000 2.166 66 G HA2 0.100 4.068 3.960 0.014 0.000 0.260 66 G HA3 0.100 4.068 3.960 0.014 0.000 0.260 66 G C 1.281 176.092 174.900 -0.149 0.000 0.986 66 G CA 0.949 46.186 45.100 0.228 0.000 0.683 66 G HN 1.886 nan 8.290 nan 0.000 0.527 67 G N -1.228 107.075 108.800 -0.829 0.000 2.160 67 G HA2 0.007 3.976 3.960 0.014 0.000 0.251 67 G HA3 0.007 3.976 3.960 0.014 0.000 0.251 67 G C 0.570 175.214 174.900 -0.426 0.000 1.008 67 G CA 1.349 45.787 45.100 -1.103 0.000 0.724 67 G HN 2.203 nan 8.290 nan 0.000 0.514 68 S N -0.575 114.975 115.700 -0.251 0.000 2.525 68 S HA 0.381 4.859 4.470 0.014 0.000 0.285 68 S C 1.318 175.758 174.600 -0.266 0.000 1.283 68 S CA -0.150 57.923 58.200 -0.212 0.000 1.072 68 S CB 0.178 63.092 63.200 -0.477 0.000 0.867 68 S HN 0.540 nan 8.310 nan 0.000 0.492 69 L N 5.678 126.784 121.223 -0.195 0.000 2.912 69 L HA 0.353 4.702 4.340 0.014 0.000 0.240 69 L C 1.630 178.361 176.870 -0.231 0.000 1.262 69 L CA -0.100 54.644 54.840 -0.160 0.000 1.058 69 L CB -0.224 41.796 42.059 -0.065 0.000 1.383 69 L HN 0.668 nan 8.230 nan 0.000 0.512 70 R N -0.497 119.741 120.500 -0.438 0.000 2.419 70 R HA 0.287 4.635 4.340 0.014 0.000 0.235 70 R C 0.152 175.854 176.300 -0.996 0.000 0.899 70 R CA -0.139 55.617 56.100 -0.573 0.000 1.048 70 R CB 0.926 31.061 30.300 -0.274 0.000 1.182 70 R HN 0.117 nan 8.270 nan 0.000 0.544 71 R N -0.352 119.634 120.500 -0.857 0.000 2.680 71 R HA 0.491 4.839 4.340 0.014 0.000 0.269 71 R C -1.742 174.328 176.300 -0.384 0.000 1.026 71 R CA -0.374 55.379 56.100 -0.579 0.000 0.889 71 R CB 1.945 32.006 30.300 -0.399 0.000 1.241 71 R HN 0.106 nan 8.270 nan 0.000 0.463 72 A N 2.618 125.315 122.820 -0.205 0.000 2.310 72 A HA 0.478 4.806 4.320 0.014 0.000 0.299 72 A C 0.119 177.601 177.584 -0.170 0.000 1.147 72 A CA -0.419 51.525 52.037 -0.155 0.000 0.818 72 A CB 0.349 19.296 19.000 -0.088 0.000 1.096 72 A HN 0.735 nan 8.150 nan 0.000 0.495 73 L N 1.167 122.286 121.223 -0.175 0.000 2.664 73 L HA 0.347 4.695 4.340 0.014 0.000 0.233 73 L C -0.337 176.444 176.870 -0.149 0.000 1.113 73 L CA 0.376 55.118 54.840 -0.164 0.000 0.896 73 L CB 0.250 42.206 42.059 -0.171 0.000 1.163 73 L HN 0.579 nan 8.230 nan 0.000 0.497 74 L N -0.439 120.694 121.223 -0.150 0.000 2.482 74 L HA 0.821 5.170 4.340 0.014 0.000 0.263 74 L C -0.378 176.412 176.870 -0.133 0.000 0.957 74 L CA -0.159 54.594 54.840 -0.145 0.000 0.836 74 L CB 1.989 43.952 42.059 -0.159 0.000 1.324 74 L HN -0.088 nan 8.230 nan 0.000 0.406 75 G N 1.442 110.175 108.800 -0.112 0.000 3.176 75 G HA2 0.376 4.345 3.960 0.014 0.000 0.272 75 G HA3 0.376 4.345 3.960 0.014 0.000 0.272 75 G C -0.325 174.529 174.900 -0.078 0.000 1.349 75 G CA 0.244 45.288 45.100 -0.092 0.000 0.953 75 G HN 0.649 nan 8.290 nan 0.000 0.559 76 D N -0.856 119.509 120.400 -0.058 0.000 2.144 76 D HA -0.161 4.488 4.640 0.014 0.000 0.199 76 D C 2.023 178.298 176.300 -0.042 0.000 0.984 76 D CA 0.937 54.911 54.000 -0.043 0.000 0.834 76 D CB -0.186 40.596 40.800 -0.029 0.000 0.955 76 D HN 0.193 nan 8.370 nan 0.000 0.465 77 M N 0.265 119.838 119.600 -0.044 0.000 2.086 77 M HA -0.062 4.426 4.480 0.014 0.000 0.261 77 M C 2.118 178.389 176.300 -0.049 0.000 1.067 77 M CA 1.149 56.426 55.300 -0.039 0.000 1.116 77 M CB -0.266 32.312 32.600 -0.037 0.000 1.348 77 M HN 0.080 nan 8.290 nan 0.000 0.407 78 L N -0.221 120.960 121.223 -0.069 0.000 2.156 78 L HA -0.114 4.234 4.340 0.014 0.000 0.208 78 L C 2.679 179.486 176.870 -0.105 0.000 1.095 78 L CA 0.936 55.720 54.840 -0.093 0.000 0.770 78 L CB -1.011 40.977 42.059 -0.118 0.000 0.914 78 L HN 0.321 nan 8.230 nan 0.000 0.439 79 A N -0.031 122.733 122.820 -0.092 0.000 1.933 79 A HA -0.250 4.079 4.320 0.014 0.000 0.218 79 A C 2.278 179.833 177.584 -0.047 0.000 1.175 79 A CA 1.787 53.774 52.037 -0.084 0.000 0.628 79 A CB -0.444 18.514 19.000 -0.070 0.000 0.814 79 A HN 0.462 nan 8.150 nan 0.000 0.444 80 E N 0.007 120.188 120.200 -0.032 0.000 2.051 80 E HA -0.219 4.140 4.350 0.014 0.000 0.192 80 E C 1.960 178.562 176.600 0.004 0.000 0.991 80 E CA 1.398 57.793 56.400 -0.009 0.000 0.799 80 E CB -0.119 29.576 29.700 -0.008 0.000 0.748 80 E HN 0.613 nan 8.360 nan 0.000 0.449 81 K N 0.188 120.584 120.400 -0.007 0.000 2.020 81 K HA -0.193 4.135 4.320 0.014 0.000 0.212 81 K C 2.203 178.836 176.600 0.056 0.000 1.050 81 K CA 1.391 57.687 56.287 0.014 0.000 0.929 81 K CB -0.254 32.239 32.500 -0.011 0.000 0.714 81 K HN 0.148 nan 8.250 nan 0.000 0.443 82 A N 1.387 124.211 122.820 0.006 0.000 1.883 82 A HA -0.178 4.150 4.320 0.014 0.000 0.217 82 A C 2.371 180.074 177.584 0.198 0.000 1.186 82 A CA 2.060 54.134 52.037 0.061 0.000 0.624 82 A CB -0.819 18.076 19.000 -0.174 0.000 0.822 82 A HN 0.382 nan 8.150 nan 0.000 0.444 83 A N -0.367 122.508 122.820 0.091 0.000 1.877 83 A HA -0.157 4.172 4.320 0.014 0.000 0.216 83 A C 2.115 179.754 177.584 0.090 0.000 1.186 83 A CA 1.770 53.858 52.037 0.085 0.000 0.620 83 A CB -0.391 18.634 19.000 0.043 0.000 0.822 83 A HN 0.402 nan 8.150 nan 0.000 0.443 84 K N -0.017 120.430 120.400 0.077 0.000 2.147 84 K HA -0.069 4.259 4.320 0.014 0.000 0.205 84 K C 0.806 177.453 176.600 0.079 0.000 1.049 84 K CA 1.072 57.398 56.287 0.065 0.000 0.936 84 K CB -0.350 32.179 32.500 0.049 0.000 0.722 84 K HN 0.405 nan 8.250 nan 0.000 0.446 85 N N -0.131 118.647 118.700 0.130 0.000 2.383 85 N HA 0.003 4.751 4.740 0.014 0.000 0.192 85 N C 0.876 176.425 175.510 0.065 0.000 1.141 85 N CA 0.825 53.953 53.050 0.131 0.000 0.851 85 N CB 0.889 39.512 38.487 0.225 0.000 0.976 85 N HN 0.408 nan 8.380 nan 0.000 0.465 86 G N -0.095 108.754 108.800 0.081 0.000 2.175 86 G HA2 -0.238 3.730 3.960 0.014 0.000 0.244 86 G HA3 -0.238 3.730 3.960 0.014 0.000 0.244 86 G C -0.343 174.556 174.900 -0.002 0.000 0.982 86 G CA -0.432 44.673 45.100 0.009 0.000 0.641 86 G HN 0.274 nan 8.290 nan 0.000 0.527 87 W N 1.629 122.930 121.300 0.002 0.000 2.257 87 W HA 0.460 5.129 4.660 0.015 0.000 0.337 87 W C 1.443 177.961 176.519 -0.001 0.000 1.321 87 W CA 0.070 57.411 57.345 -0.006 0.000 1.267 87 W CB 0.604 30.045 29.460 -0.033 0.000 1.187 87 W HN 0.066 nan 8.180 nan 0.000 0.565 88 E N 1.780 122.127 120.200 0.244 0.000 2.072 88 E HA 0.075 4.433 4.350 0.014 0.000 0.190 88 E C 1.065 177.715 176.600 0.084 0.000 0.982 88 E CA 1.196 57.726 56.400 0.217 0.000 0.803 88 E CB -0.173 29.700 29.700 0.288 0.000 0.755 88 E HN 0.568 nan 8.360 nan 0.000 0.453 89 G N -0.374 108.441 108.800 0.025 0.000 2.441 89 G HA2 0.538 4.506 3.960 0.014 0.000 0.294 89 G HA3 0.538 4.506 3.960 0.014 0.000 0.294 89 G C -1.574 173.197 174.900 -0.215 0.000 1.393 89 G CA -0.857 43.941 45.100 -0.502 0.000 0.796 89 G HN -0.004 nan 8.290 nan 0.000 0.494 90 I N -0.065 120.306 120.570 -0.331 0.000 2.569 90 I HA 0.481 4.660 4.170 0.014 0.000 0.290 90 I C -0.714 175.386 176.117 -0.028 0.000 1.088 90 I CA -1.087 60.126 61.300 -0.146 0.000 1.047 90 I CB 2.518 40.390 38.000 -0.214 0.000 1.237 90 I HN 0.251 nan 8.210 nan 0.000 0.421 91 V N 6.592 126.512 119.914 0.010 0.000 2.384 91 V HA 0.407 4.535 4.120 0.014 0.000 0.287 91 V C -0.285 175.774 176.094 -0.058 0.000 1.020 91 V CA -0.661 61.633 62.300 -0.010 0.000 0.850 91 V CB 1.925 33.696 31.823 -0.088 0.000 0.987 91 V HN 0.410 nan 8.190 nan 0.000 0.436 92 V N 5.369 125.286 119.914 0.006 0.000 2.326 92 V HA 0.270 4.399 4.120 0.014 0.000 0.281 92 V C -0.430 175.734 176.094 0.118 0.000 1.015 92 V CA -0.675 61.620 62.300 -0.007 0.000 0.823 92 V CB 1.199 32.994 31.823 -0.046 0.000 1.009 92 V HN 0.846 nan 8.190 nan 0.000 0.436 93 Y N 5.409 125.536 120.300 -0.289 0.000 2.532 93 Y HA 0.547 5.100 4.550 0.006 0.000 0.337 93 Y C 0.868 176.625 175.900 -0.238 0.000 1.274 93 Y CA 1.010 58.873 58.100 -0.394 0.000 1.817 93 Y CB -0.235 37.424 38.460 -1.336 0.000 1.769 93 Y HN 0.868 nan 8.280 nan 0.000 0.447 94 G N 1.504 110.137 108.800 -0.277 0.000 2.368 94 G HA2 0.131 4.099 3.960 0.014 0.000 0.269 94 G HA3 0.131 4.099 3.960 0.014 0.000 0.269 94 G C -1.761 173.026 174.900 -0.187 0.000 1.291 94 G CA -0.623 44.302 45.100 -0.291 0.000 0.903 94 G HN 0.443 nan 8.290 nan 0.000 0.483 95 C N -0.160 119.020 119.300 -0.200 0.000 2.486 95 C HA 0.911 5.379 4.460 0.014 0.000 0.348 95 C C 0.539 175.408 174.990 -0.201 0.000 1.203 95 C CA -0.151 58.761 59.018 -0.177 0.000 1.911 95 C CB 0.401 28.059 27.740 -0.136 0.000 2.340 95 C HN 0.859 nan 8.230 nan 0.000 0.511 96 I N 0.271 120.684 120.570 -0.262 0.000 3.206 96 I HA 0.918 5.097 4.170 0.014 0.000 0.313 96 I C -0.507 175.469 176.117 -0.235 0.000 1.103 96 I CA -0.885 60.251 61.300 -0.273 0.000 0.985 96 I CB 1.867 39.642 38.000 -0.374 0.000 1.240 96 I HN 0.905 nan 8.210 nan 0.000 0.464 97 R N -0.364 120.025 120.500 -0.186 0.000 2.846 97 R HA 0.473 4.822 4.340 0.014 0.000 0.263 97 R C -1.384 174.853 176.300 -0.105 0.000 1.080 97 R CA -0.570 55.452 56.100 -0.130 0.000 0.961 97 R CB 0.738 30.990 30.300 -0.081 0.000 1.231 97 R HN 0.707 nan 8.270 nan 0.000 0.465 98 D N 0.201 120.561 120.400 -0.067 0.000 2.699 98 D HA -0.128 4.520 4.640 0.014 0.000 0.239 98 D C 1.276 177.562 176.300 -0.022 0.000 1.136 98 D CA 1.070 55.046 54.000 -0.040 0.000 0.668 98 D CB -1.362 39.414 40.800 -0.041 0.000 1.060 98 D HN 0.519 nan 8.370 nan 0.000 0.429 99 V N -2.631 117.279 119.914 -0.008 0.000 2.469 99 V HA -0.250 3.879 4.120 0.014 0.000 0.251 99 V C 1.818 177.962 176.094 0.083 0.000 1.064 99 V CA 1.769 64.106 62.300 0.062 0.000 1.066 99 V CB -0.030 31.879 31.823 0.143 0.000 0.667 99 V HN 0.054 nan 8.190 nan 0.000 0.461 100 D N 0.692 121.121 120.400 0.049 0.000 2.183 100 D HA -0.051 4.598 4.640 0.014 0.000 0.203 100 D C 2.244 178.564 176.300 0.034 0.000 0.969 100 D CA 1.590 55.616 54.000 0.043 0.000 0.842 100 D CB 0.082 40.899 40.800 0.028 0.000 0.957 100 D HN 0.514 nan 8.370 nan 0.000 0.484 101 V N 1.149 121.076 119.914 0.022 0.000 2.446 101 V HA -0.093 4.035 4.120 0.014 0.000 0.244 101 V C 2.522 178.628 176.094 0.021 0.000 1.039 101 V CA 0.637 62.946 62.300 0.015 0.000 1.045 101 V CB -0.132 31.691 31.823 0.001 0.000 0.681 101 V HN 0.133 nan 8.190 nan 0.000 0.459 102 I N 0.976 121.560 120.570 0.023 0.000 2.361 102 I HA -0.233 3.945 4.170 0.014 0.000 0.251 102 I C 2.587 178.741 176.117 0.062 0.000 1.133 102 I CA 1.411 62.730 61.300 0.030 0.000 1.413 102 I CB -0.467 37.544 38.000 0.019 0.000 1.073 102 I HN 0.307 nan 8.210 nan 0.000 0.424 103 A N 0.627 123.495 122.820 0.080 0.000 2.070 103 A HA -0.194 4.134 4.320 0.014 0.000 0.220 103 A C 1.920 179.539 177.584 0.058 0.000 1.159 103 A CA 1.358 53.445 52.037 0.083 0.000 0.656 103 A CB -0.424 18.625 19.000 0.083 0.000 0.800 103 A HN 0.696 nan 8.150 nan 0.000 0.453 104 Q N -1.105 118.721 119.800 0.044 0.000 2.155 104 Q HA 0.195 4.544 4.340 0.014 0.000 0.220 104 Q C -0.657 175.361 176.000 0.030 0.000 0.819 104 Q CA -0.134 55.690 55.803 0.035 0.000 1.032 104 Q CB 0.004 28.759 28.738 0.029 0.000 1.151 104 Q HN 0.257 nan 8.270 nan 0.000 0.487 105 T N 1.822 116.393 114.554 0.029 0.000 2.845 105 T HA 0.069 4.428 4.350 0.014 0.000 0.288 105 T C -0.421 174.295 174.700 0.025 0.000 0.980 105 T CA -0.394 61.719 62.100 0.021 0.000 1.071 105 T CB 1.222 70.094 68.868 0.008 0.000 0.941 105 T HN 0.085 nan 8.240 nan 0.000 0.487 106 D N 2.924 123.341 120.400 0.028 0.000 2.662 106 D HA 0.293 4.942 4.640 0.014 0.000 0.228 106 D C -0.781 175.538 176.300 0.031 0.000 1.093 106 D CA -0.067 53.955 54.000 0.037 0.000 1.075 106 D CB -0.735 40.089 40.800 0.041 0.000 1.122 106 D HN 0.222 nan 8.370 nan 0.000 0.475 107 L N 0.777 122.006 121.223 0.010 0.000 2.556 107 L HA 0.600 4.948 4.340 0.014 0.000 0.257 107 L C -0.344 176.452 176.870 -0.122 0.000 0.955 107 L CA -0.689 54.123 54.840 -0.046 0.000 0.850 107 L CB 2.069 44.094 42.059 -0.057 0.000 1.398 107 L HN 0.106 nan 8.230 nan 0.000 0.412 108 G N 2.787 111.376 108.800 -0.351 0.000 2.355 108 G HA2 0.563 4.531 3.960 0.014 0.000 0.276 108 G HA3 0.563 4.531 3.960 0.014 0.000 0.276 108 G C -1.319 173.114 174.900 -0.778 0.000 1.198 108 G CA -0.266 44.378 45.100 -0.760 0.000 0.876 108 G HN 0.544 nan 8.290 nan 0.000 0.478 109 V N 3.459 123.227 119.914 -0.244 0.000 2.569 109 V HA 0.396 4.525 4.120 0.014 0.000 0.301 109 V C -0.469 175.781 176.094 0.260 0.000 1.044 109 V CA -0.776 61.504 62.300 -0.035 0.000 0.874 109 V CB 1.549 33.386 31.823 0.023 0.000 1.002 109 V HN 0.789 nan 8.190 nan 0.000 0.424 110 Q N 2.866 122.853 119.800 0.312 0.000 2.353 110 Q HA 0.885 5.234 4.340 0.014 0.000 0.268 110 Q C -0.508 175.741 176.000 0.416 0.000 1.045 110 Q CA -0.554 55.502 55.803 0.422 0.000 0.811 110 Q CB 3.123 32.075 28.738 0.357 0.000 1.305 110 Q HN 0.928 nan 8.270 nan 0.000 0.447 111 A N 1.531 124.724 122.820 0.622 0.000 2.588 111 A HA 0.518 4.847 4.320 0.014 0.000 0.290 111 A C 0.024 177.924 177.584 0.526 0.000 1.136 111 A CA -0.611 51.732 52.037 0.510 0.000 0.681 111 A CB 0.544 19.605 19.000 0.103 0.000 1.282 111 A HN 0.742 nan 8.150 nan 0.000 0.421 112 L N -0.217 121.128 121.223 0.203 0.000 2.072 112 L HA 0.323 4.671 4.340 0.014 0.000 0.205 112 L C 1.145 178.091 176.870 0.127 0.000 1.079 112 L CA 1.762 56.603 54.840 0.001 0.000 0.752 112 L CB -0.342 41.618 42.059 -0.166 0.000 0.906 112 L HN 0.965 nan 8.230 nan 0.000 0.436 113 A N -1.236 121.651 122.820 0.112 0.000 2.540 113 A HA 0.539 4.868 4.320 0.014 0.000 0.291 113 A C -0.884 176.665 177.584 -0.059 0.000 1.083 113 A CA -0.208 51.909 52.037 0.133 0.000 0.650 113 A CB 0.785 19.825 19.000 0.066 0.000 1.292 113 A HN 0.030 nan 8.150 nan 0.000 0.435 114 S N 0.287 115.970 115.700 -0.029 0.000 2.654 114 S HA 0.812 5.290 4.470 0.014 0.000 0.283 114 S C -0.541 174.057 174.600 -0.003 0.000 1.180 114 S CA -0.391 57.740 58.200 -0.115 0.000 1.021 114 S CB 1.260 64.405 63.200 -0.091 0.000 1.018 114 S HN 1.220 nan 8.310 nan 0.000 0.532 115 H N 1.422 120.416 119.070 -0.127 0.000 3.099 115 H HA 0.296 4.859 4.556 0.011 0.000 0.342 115 H C -2.741 172.527 175.328 -0.101 0.000 1.054 115 H CA -1.344 54.643 56.048 -0.101 0.000 1.328 115 H CB 2.469 32.162 29.762 -0.115 0.000 1.876 115 H HN 0.488 nan 8.280 nan 0.000 0.495 116 P HA -0.009 nan 4.420 nan 0.000 0.236 116 P C 0.479 177.797 177.300 0.029 0.000 1.177 116 P CA -0.019 63.047 63.100 -0.058 0.000 0.773 116 P CB 0.827 32.458 31.700 -0.116 0.000 0.878 117 L N 1.601 122.944 121.223 0.199 0.000 2.281 117 L HA 0.219 4.567 4.340 0.014 0.000 0.285 117 L C 0.725 177.614 176.870 0.031 0.000 1.074 117 L CA -0.759 54.158 54.840 0.128 0.000 0.817 117 L CB 0.235 42.416 42.059 0.204 0.000 1.168 117 L HN -0.107 nan 8.230 nan 0.000 0.434 118 K N 2.385 122.773 120.400 -0.019 0.000 2.138 118 K HA 0.474 4.803 4.320 0.014 0.000 0.251 118 K C -0.166 176.386 176.600 -0.080 0.000 1.015 118 K CA -0.394 55.858 56.287 -0.058 0.000 0.917 118 K CB 0.592 33.060 32.500 -0.053 0.000 1.021 118 K HN 0.645 nan 8.250 nan 0.000 0.485 119 T N -0.944 113.549 114.554 -0.101 0.000 2.874 119 T HA 0.173 4.531 4.350 0.014 0.000 0.281 119 T C -0.376 174.277 174.700 -0.078 0.000 0.994 119 T CA -0.952 61.082 62.100 -0.111 0.000 1.015 119 T CB 0.801 69.587 68.868 -0.138 0.000 1.028 119 T HN 0.528 nan 8.240 nan 0.000 0.523 120 D N 1.745 122.103 120.400 -0.070 0.000 2.295 120 D HA 0.230 4.879 4.640 0.014 0.000 0.248 120 D C -0.179 176.093 176.300 -0.047 0.000 1.154 120 D CA -0.245 53.725 54.000 -0.050 0.000 0.857 120 D CB 1.070 41.847 40.800 -0.039 0.000 1.117 120 D HN 0.494 nan 8.370 nan 0.000 0.468 121 K N 2.222 122.597 120.400 -0.041 0.000 2.316 121 K HA 0.247 4.576 4.320 0.014 0.000 0.289 121 K C 0.994 177.579 176.600 -0.026 0.000 1.070 121 K CA -0.120 56.144 56.287 -0.037 0.000 0.928 121 K CB 1.502 33.980 32.500 -0.037 0.000 1.039 121 K HN 0.178 nan 8.250 nan 0.000 0.480 122 R N 1.632 122.119 120.500 -0.021 0.000 2.572 122 R HA 0.110 4.459 4.340 0.014 0.000 0.370 122 R C 0.454 176.750 176.300 -0.008 0.000 1.005 122 R CA 0.148 56.240 56.100 -0.012 0.000 1.146 122 R CB 1.174 31.469 30.300 -0.008 0.000 1.390 122 R HN 0.996 nan 8.270 nan 0.000 0.553 123 G N 1.834 110.628 108.800 -0.010 0.000 2.153 123 G HA2 -0.229 3.740 3.960 0.014 0.000 0.252 123 G HA3 -0.229 3.740 3.960 0.014 0.000 0.252 123 G C 0.100 174.999 174.900 -0.001 0.000 0.994 123 G CA -0.049 45.048 45.100 -0.006 0.000 0.698 123 G HN 0.157 nan 8.290 nan 0.000 0.521 124 I N 0.894 121.465 120.570 0.002 0.000 2.342 124 I HA 0.697 4.875 4.170 0.014 0.000 0.291 124 I C 0.885 177.010 176.117 0.014 0.000 1.010 124 I CA 0.236 61.544 61.300 0.012 0.000 1.308 124 I CB 0.368 38.381 38.000 0.022 0.000 1.400 124 I HN 0.816 nan 8.210 nan 0.000 0.488 125 G N 5.728 114.539 108.800 0.019 0.000 2.368 125 G HA2 0.181 4.150 3.960 0.014 0.000 0.303 125 G HA3 0.181 4.150 3.960 0.014 0.000 0.303 125 G C -1.926 172.987 174.900 0.022 0.000 1.590 125 G CA -0.846 44.268 45.100 0.022 0.000 0.938 125 G HN 0.413 nan 8.290 nan 0.000 0.675 126 D N 0.192 120.610 120.400 0.029 0.000 2.278 126 D HA 0.523 5.172 4.640 0.014 0.000 0.245 126 D C -0.400 175.917 176.300 0.028 0.000 1.052 126 D CA -0.327 53.690 54.000 0.028 0.000 0.834 126 D CB 2.598 43.418 40.800 0.034 0.000 1.194 126 D HN 0.383 nan 8.370 nan 0.000 0.481 127 L N 2.812 124.050 121.223 0.025 0.000 2.295 127 L HA 0.325 4.673 4.340 0.014 0.000 0.285 127 L C 0.165 177.053 176.870 0.030 0.000 1.035 127 L CA -0.169 54.688 54.840 0.028 0.000 0.806 127 L CB 0.497 42.573 42.059 0.028 0.000 1.214 127 L HN 0.290 nan 8.230 nan 0.000 0.426 128 N N 2.171 120.892 118.700 0.034 0.000 2.738 128 N HA -0.155 4.593 4.740 0.014 0.000 0.249 128 N C -0.693 174.833 175.510 0.027 0.000 1.047 128 N CA 1.198 54.265 53.050 0.030 0.000 0.707 128 N CB -1.327 37.174 38.487 0.023 0.000 0.937 128 N HN 0.521 nan 8.380 nan 0.000 0.545 129 V N -3.107 116.828 119.914 0.035 0.000 2.713 129 V HA 0.895 5.024 4.120 0.014 0.000 0.307 129 V C 0.921 177.042 176.094 0.045 0.000 1.052 129 V CA -0.956 61.365 62.300 0.035 0.000 0.967 129 V CB 1.926 33.772 31.823 0.038 0.000 1.019 129 V HN 0.335 nan 8.190 nan 0.000 0.459 130 A N 3.129 125.971 122.820 0.038 0.000 2.520 130 A HA 0.567 4.895 4.320 0.014 0.000 0.245 130 A C 0.185 177.811 177.584 0.069 0.000 1.072 130 A CA 0.418 52.481 52.037 0.043 0.000 0.761 130 A CB -0.239 18.773 19.000 0.020 0.000 1.004 130 A HN 2.170 nan 8.150 nan 0.000 0.499 131 V N 0.565 120.541 119.914 0.104 0.000 2.735 131 V HA 0.877 5.006 4.120 0.014 0.000 0.310 131 V C -0.252 175.920 176.094 0.131 0.000 1.061 131 V CA -0.417 61.972 62.300 0.149 0.000 0.913 131 V CB 1.784 33.738 31.823 0.218 0.000 1.005 131 V HN 0.747 nan 8.190 nan 0.000 0.428 132 T N 6.350 120.977 114.554 0.122 0.000 2.847 132 T HA 0.835 5.194 4.350 0.014 0.000 0.291 132 T C -0.869 173.877 174.700 0.076 0.000 0.998 132 T CA -0.130 61.985 62.100 0.026 0.000 0.967 132 T CB 0.673 69.546 68.868 0.008 0.000 0.954 132 T HN 1.084 nan 8.240 nan 0.000 0.441 133 F N -1.292 118.669 119.950 0.017 0.000 2.693 133 F HA 0.681 5.214 4.527 0.011 0.000 0.309 133 F C 0.583 176.357 175.800 -0.042 0.000 1.129 133 F CA -1.119 56.723 58.000 -0.263 0.000 0.948 133 F CB 0.634 38.994 39.000 -1.068 0.000 1.315 133 F HN 0.670 nan 8.300 nan 0.000 0.447 134 G N 0.656 109.561 108.800 0.176 0.000 2.356 134 G HA2 0.249 4.217 3.960 0.014 0.000 0.296 134 G HA3 0.249 4.217 3.960 0.014 0.000 0.296 134 G C 1.166 176.141 174.900 0.125 0.000 1.022 134 G CA 1.024 46.270 45.100 0.244 0.000 0.961 134 G HN 2.738 nan 8.290 nan 0.000 0.510 135 G N -3.419 105.407 108.800 0.042 0.000 2.184 135 G HA2 -0.008 3.960 3.960 0.014 0.000 0.264 135 G HA3 -0.008 3.960 3.960 0.014 0.000 0.264 135 G C 0.323 175.163 174.900 -0.101 0.000 0.975 135 G CA 0.649 45.741 45.100 -0.013 0.000 0.642 135 G HN 1.703 nan 8.290 nan 0.000 0.536 136 V N 0.568 120.366 119.914 -0.193 0.000 2.709 136 V HA 0.643 4.771 4.120 0.014 0.000 0.308 136 V C 0.197 175.974 176.094 -0.529 0.000 1.062 136 V CA -0.310 61.733 62.300 -0.430 0.000 0.901 136 V CB 2.130 33.542 31.823 -0.683 0.000 1.003 136 V HN 0.225 nan 8.190 nan 0.000 0.425 137 T N 5.529 119.815 114.554 -0.445 0.000 2.728 137 T HA 0.518 4.877 4.350 0.014 0.000 0.296 137 T C -0.542 173.907 174.700 -0.418 0.000 0.940 137 T CA 0.127 62.042 62.100 -0.308 0.000 1.013 137 T CB -0.110 68.663 68.868 -0.158 0.000 0.912 137 T HN 0.292 nan 8.240 nan 0.000 0.484 138 F N 3.592 123.399 119.950 -0.238 0.000 2.371 138 F HA 0.420 4.953 4.527 0.010 0.000 0.363 138 F C 1.171 176.900 175.800 -0.118 0.000 1.122 138 F CA -0.897 56.987 58.000 -0.194 0.000 1.129 138 F CB 0.662 39.520 39.000 -0.237 0.000 1.173 138 F HN 0.198 nan 8.300 nan 0.000 0.489 139 R N 4.048 124.558 120.500 0.017 0.000 2.393 139 R HA 0.407 4.755 4.340 0.014 0.000 0.310 139 R C -2.707 173.579 176.300 -0.023 0.000 0.968 139 R CA -2.077 54.021 56.100 -0.004 0.000 0.867 139 R CB 1.181 31.461 30.300 -0.034 0.000 1.124 139 R HN 0.251 nan 8.270 nan 0.000 0.450 140 P HA -0.034 nan 4.420 nan 0.000 0.265 140 P C 0.709 177.952 177.300 -0.094 0.000 1.193 140 P CA 0.924 63.997 63.100 -0.046 0.000 0.765 140 P CB 0.719 32.408 31.700 -0.017 0.000 0.823 141 G N 1.622 110.317 108.800 -0.175 0.000 2.241 141 G HA2 -0.217 3.751 3.960 0.014 0.000 0.244 141 G HA3 -0.217 3.751 3.960 0.014 0.000 0.244 141 G C 0.282 174.964 174.900 -0.362 0.000 0.998 141 G CA -0.169 44.791 45.100 -0.232 0.000 0.621 141 G HN 0.539 nan 8.290 nan 0.000 0.519 142 E N -0.897 119.128 120.200 -0.292 0.000 2.849 142 E HA 0.698 5.056 4.350 0.014 0.000 0.257 142 E C -0.597 175.695 176.600 -0.513 0.000 1.306 142 E CA -0.530 55.735 56.400 -0.226 0.000 1.058 142 E CB 0.544 30.209 29.700 -0.059 0.000 1.249 142 E HN 0.169 nan 8.360 nan 0.000 0.638 143 F N -0.174 119.714 119.950 -0.102 0.000 2.563 143 F HA 0.494 5.029 4.527 0.013 0.000 0.316 143 F C -0.418 175.189 175.800 -0.322 0.000 1.076 143 F CA -0.877 56.987 58.000 -0.227 0.000 0.921 143 F CB 1.884 40.767 39.000 -0.196 0.000 1.209 143 F HN 0.059 nan 8.300 nan 0.000 0.462 144 V N 3.067 122.734 119.914 -0.412 0.000 2.760 144 V HA 0.638 4.767 4.120 0.014 0.000 0.309 144 V C -1.975 173.636 176.094 -0.806 0.000 1.077 144 V CA -0.721 61.353 62.300 -0.377 0.000 0.910 144 V CB 1.998 33.778 31.823 -0.072 0.000 1.008 144 V HN 0.642 nan 8.190 nan 0.000 0.424 145 Y N 4.076 124.254 120.300 -0.204 0.000 2.457 145 Y HA 0.871 5.429 4.550 0.013 0.000 0.343 145 Y C 0.158 175.837 175.900 -0.369 0.000 0.994 145 Y CA -0.330 57.543 58.100 -0.379 0.000 1.031 145 Y CB 2.440 40.655 38.460 -0.407 0.000 1.246 145 Y HN 0.883 nan 8.280 nan 0.000 0.449 146 A N 2.495 125.047 122.820 -0.446 0.000 2.449 146 A HA 0.833 5.161 4.320 0.014 0.000 0.302 146 A C -1.394 175.992 177.584 -0.330 0.000 1.048 146 A CA -0.467 51.281 52.037 -0.481 0.000 0.708 146 A CB 1.543 20.034 19.000 -0.849 0.000 1.274 146 A HN 0.751 nan 8.150 nan 0.000 0.410 147 D N 0.069 120.401 120.400 -0.113 0.000 3.057 147 D HA 0.205 4.853 4.640 0.014 0.000 0.328 147 D C -0.157 176.170 176.300 0.044 0.000 1.317 147 D CA -0.527 53.472 54.000 -0.001 0.000 0.973 147 D CB -0.066 40.739 40.800 0.008 0.000 1.424 147 D HN 0.135 nan 8.370 nan 0.000 0.569 148 N N -0.688 118.049 118.700 0.062 0.000 2.520 148 N HA -0.014 4.734 4.740 0.014 0.000 0.185 148 N C 0.606 176.146 175.510 0.050 0.000 1.068 148 N CA 0.556 53.641 53.050 0.059 0.000 0.911 148 N CB -0.448 38.074 38.487 0.059 0.000 0.961 148 N HN 0.381 nan 8.380 nan 0.000 0.446 149 N N -0.683 118.042 118.700 0.042 0.000 2.402 149 N HA 0.177 4.926 4.740 0.014 0.000 0.174 149 N C 0.957 176.498 175.510 0.052 0.000 1.027 149 N CA 0.731 53.805 53.050 0.040 0.000 0.891 149 N CB 0.585 39.090 38.487 0.029 0.000 1.016 149 N HN 0.149 nan 8.380 nan 0.000 0.439 150 G N -0.428 108.402 108.800 0.052 0.000 2.333 150 G HA2 0.308 4.276 3.960 0.014 0.000 0.288 150 G HA3 0.308 4.276 3.960 0.014 0.000 0.288 150 G C -1.947 172.976 174.900 0.038 0.000 1.286 150 G CA -0.910 44.233 45.100 0.072 0.000 0.865 150 G HN -0.038 nan 8.290 nan 0.000 0.506 151 I N 1.045 121.647 120.570 0.054 0.000 2.509 151 I HA 0.635 4.814 4.170 0.014 0.000 0.293 151 I C -0.004 176.130 176.117 0.029 0.000 1.020 151 I CA -0.981 60.325 61.300 0.010 0.000 1.088 151 I CB 1.912 39.911 38.000 -0.002 0.000 1.267 151 I HN 0.717 nan 8.210 nan 0.000 0.430 152 I N 4.466 125.048 120.570 0.020 0.000 2.785 152 I HA 0.858 5.037 4.170 0.014 0.000 0.302 152 I C -0.786 175.345 176.117 0.023 0.000 1.069 152 I CA -0.935 60.380 61.300 0.025 0.000 1.045 152 I CB 2.237 40.267 38.000 0.051 0.000 1.236 152 I HN 0.364 nan 8.210 nan 0.000 0.429 153 V N 1.066 120.959 119.914 -0.035 0.000 2.960 153 V HA 0.896 5.024 4.120 0.014 0.000 0.315 153 V C -0.397 175.699 176.094 0.005 0.000 1.087 153 V CA -0.429 61.837 62.300 -0.055 0.000 0.982 153 V CB 1.435 33.109 31.823 -0.249 0.000 1.039 153 V HN 1.002 nan 8.190 nan 0.000 0.437 154 S N 1.993 117.728 115.700 0.058 0.000 2.533 154 S HA 0.675 5.153 4.470 0.014 0.000 0.271 154 S C -2.383 172.281 174.600 0.105 0.000 1.143 154 S CA -0.776 57.465 58.200 0.069 0.000 0.891 154 S CB 2.463 65.717 63.200 0.090 0.000 1.105 154 S HN 0.758 nan 8.310 nan 0.000 0.468 155 P HA 0.038 nan 4.420 nan 0.000 0.225 155 P C -0.162 177.242 177.300 0.173 0.000 1.156 155 P CA 0.725 63.877 63.100 0.087 0.000 0.787 155 P CB 0.191 31.908 31.700 0.028 0.000 0.802 156 Q N -0.621 119.234 119.800 0.093 0.000 2.348 156 Q HA 0.626 4.974 4.340 0.014 0.000 0.271 156 Q C -0.501 175.310 176.000 -0.315 0.000 1.067 156 Q CA -1.091 54.698 55.803 -0.024 0.000 0.839 156 Q CB 2.099 30.779 28.738 -0.096 0.000 1.354 156 Q HN -0.071 nan 8.270 nan 0.000 0.447 157 A N 2.391 124.721 122.820 -0.817 0.000 2.520 157 A HA 0.295 4.623 4.320 0.014 0.000 0.245 157 A C -0.547 176.697 177.584 -0.566 0.000 1.072 157 A CA 0.070 51.403 52.037 -1.172 0.000 0.761 157 A CB -0.125 18.186 19.000 -1.148 0.000 1.004 157 A HN 0.606 nan 8.150 nan 0.000 0.499 158 L N 2.448 123.408 121.223 -0.437 0.000 2.317 158 L HA 0.443 4.791 4.340 0.014 0.000 0.281 158 L C 0.064 176.752 176.870 -0.303 0.000 1.024 158 L CA -0.580 53.905 54.840 -0.592 0.000 0.810 158 L CB 1.713 43.306 42.059 -0.775 0.000 1.240 158 L HN 0.672 nan 8.230 nan 0.000 0.427 159 K N 2.751 123.055 120.400 -0.161 0.000 2.185 159 K HA 0.465 4.794 4.320 0.014 0.000 0.269 159 K C -0.426 176.248 176.600 0.124 0.000 0.987 159 K CA -0.710 55.595 56.287 0.029 0.000 0.865 159 K CB 1.427 33.953 32.500 0.044 0.000 1.090 159 K HN 0.382 nan 8.250 nan 0.000 0.450 160 M N 3.415 123.062 119.600 0.078 0.000 2.252 160 M HA 0.083 4.572 4.480 0.014 0.000 0.348 160 M C -1.715 174.604 176.300 0.032 0.000 1.334 160 M CA -1.523 53.804 55.300 0.045 0.000 1.071 160 M CB -0.742 31.834 32.600 -0.041 0.000 1.763 160 M HN 0.485 nan 8.290 nan 0.000 0.452 161 P HA 0.000 nan 4.420 nan 0.000 0.216 161 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 161 P CB 0.000 31.664 31.700 -0.059 0.000 0.726