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 3i1m_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.338 175.510 -0.286 0.000 1.280 3 N CA 0.000 52.931 53.050 -0.197 0.000 0.885 3 N CB 0.000 38.388 38.487 -0.165 0.000 1.341 4 Q N -0.434 119.143 119.800 -0.372 0.000 2.594 4 Q HA 0.312 4.652 4.340 -0.000 0.000 0.278 4 Q C -1.773 174.035 176.000 -0.320 0.000 0.961 4 Q CA -0.286 55.313 55.803 -0.340 0.000 0.844 4 Q CB 1.843 30.491 28.738 -0.150 0.000 1.475 4 Q HN 0.607 nan 8.270 nan 0.000 0.389 5 Y N 0.848 121.250 120.300 0.170 0.000 2.388 5 Y HA 0.362 4.912 4.550 -0.000 0.000 0.328 5 Y C -0.150 175.895 175.900 0.241 0.000 0.963 5 Y CA -0.789 57.406 58.100 0.159 0.000 1.240 5 Y CB 1.255 39.752 38.460 0.062 0.000 1.118 5 Y HN 0.595 nan 8.280 nan 0.000 0.484 6 Y N 1.991 122.458 120.300 0.278 0.000 2.286 6 Y HA 0.743 5.293 4.550 -0.000 0.000 0.347 6 Y C 0.517 176.434 175.900 0.029 0.000 1.351 6 Y CA -0.282 57.907 58.100 0.150 0.000 1.640 6 Y CB 1.443 40.003 38.460 0.167 0.000 1.560 6 Y HN 0.629 nan 8.280 nan 0.000 0.574 7 G N 1.379 109.389 108.800 -1.318 0.000 1.882 7 G HA2 0.170 4.130 3.960 -0.000 0.000 0.256 7 G HA3 0.170 4.130 3.960 -0.000 0.000 0.256 7 G C -0.510 173.767 174.900 -1.038 0.000 2.065 7 G CA -0.172 44.418 45.100 -0.850 0.000 0.882 7 G HN 0.711 nan 8.290 nan 0.000 0.574 8 T N 1.097 115.203 114.554 -0.746 0.000 2.700 8 T HA 0.451 4.801 4.350 -0.000 0.000 0.226 8 T C 1.479 176.068 174.700 -0.185 0.000 1.209 8 T CA 1.878 63.781 62.100 -0.328 0.000 1.755 8 T CB -0.722 68.165 68.868 0.032 0.000 1.080 8 T HN 2.371 nan 8.240 nan 0.000 0.380 9 G N 1.738 110.539 108.800 0.002 0.000 2.879 9 G HA2 0.076 4.036 3.960 -0.000 0.000 0.686 9 G HA3 0.076 4.036 3.960 -0.000 0.000 0.686 9 G C -0.609 174.375 174.900 0.139 0.000 1.115 9 G CA -0.319 44.927 45.100 0.244 0.000 0.770 9 G HN 0.830 nan 8.290 nan 0.000 0.601 10 R N -0.091 120.473 120.500 0.106 0.000 2.766 10 R HA 0.915 5.255 4.340 -0.000 0.000 0.270 10 R C -0.696 175.544 176.300 -0.100 0.000 1.035 10 R CA -1.384 54.707 56.100 -0.016 0.000 0.911 10 R CB 1.644 31.936 30.300 -0.014 0.000 1.243 10 R HN 1.231 nan 8.270 nan 0.000 0.460 11 R N 1.298 121.750 120.500 -0.080 0.000 2.879 11 R HA 0.173 4.513 4.340 -0.000 0.000 0.291 11 R C -1.692 174.566 176.300 -0.069 0.000 1.246 11 R CA -0.443 55.602 56.100 -0.092 0.000 1.083 11 R CB 0.836 31.084 30.300 -0.087 0.000 1.274 11 R HN 0.815 nan 8.270 nan 0.000 0.393 12 K N 4.215 124.577 120.400 -0.062 0.000 4.868 12 K HA -0.234 4.086 4.320 -0.000 0.000 0.314 12 K C -0.322 176.254 176.600 -0.040 0.000 0.932 12 K CA 1.364 57.621 56.287 -0.049 0.000 0.998 12 K CB -1.262 31.208 32.500 -0.050 0.000 1.704 12 K HN 1.455 nan 8.250 nan 0.000 0.426 13 S N -0.464 115.218 115.700 -0.031 0.000 2.929 13 S HA -0.201 4.269 4.470 -0.000 0.000 0.271 13 S C -0.047 174.542 174.600 -0.019 0.000 1.295 13 S CA 1.783 59.970 58.200 -0.021 0.000 1.277 13 S CB -0.855 62.334 63.200 -0.019 0.000 1.557 13 S HN 0.706 nan 8.310 nan 0.000 0.666 14 S N 0.654 116.337 115.700 -0.028 0.000 2.718 14 S HA 0.895 5.365 4.470 -0.000 0.000 0.300 14 S C -0.175 174.415 174.600 -0.017 0.000 1.117 14 S CA -0.123 58.062 58.200 -0.024 0.000 1.002 14 S CB 1.801 64.974 63.200 -0.044 0.000 1.092 14 S HN 1.616 nan 8.310 nan 0.000 0.542 15 A N 0.836 123.650 122.820 -0.009 0.000 2.579 15 A HA 0.671 4.991 4.320 -0.000 0.000 0.288 15 A C -0.792 176.788 177.584 -0.006 0.000 1.079 15 A CA -0.465 51.572 52.037 -0.001 0.000 0.889 15 A CB 0.316 19.324 19.000 0.014 0.000 1.439 15 A HN 0.976 nan 8.150 nan 0.000 0.399 16 A N 3.087 125.891 122.820 -0.027 0.000 2.303 16 A HA 0.778 5.098 4.320 -0.000 0.000 0.320 16 A C 0.220 177.734 177.584 -0.117 0.000 1.192 16 A CA -0.730 51.271 52.037 -0.059 0.000 0.821 16 A CB 0.516 19.477 19.000 -0.065 0.000 1.188 16 A HN 1.020 nan 8.150 nan 0.000 0.492 17 R N 1.522 121.935 120.500 -0.146 0.000 2.346 17 R HA 0.699 5.039 4.340 -0.000 0.000 0.311 17 R C -1.401 174.612 176.300 -0.478 0.000 0.983 17 R CA -0.573 55.363 56.100 -0.273 0.000 0.880 17 R CB 1.294 31.601 30.300 0.011 0.000 1.100 17 R HN 0.237 nan 8.270 nan 0.000 0.453 18 V N 3.844 123.364 119.914 -0.657 0.000 2.540 18 V HA 0.436 4.556 4.120 -0.000 0.000 0.302 18 V C -1.007 174.775 176.094 -0.519 0.000 1.035 18 V CA -0.727 61.279 62.300 -0.490 0.000 0.873 18 V CB 1.248 32.886 31.823 -0.308 0.000 0.992 18 V HN 0.576 nan 8.190 nan 0.000 0.428 19 F N 4.667 124.626 119.950 0.015 0.000 2.426 19 F HA 0.623 5.150 4.527 -0.000 0.000 0.348 19 F C 0.135 175.984 175.800 0.080 0.000 1.124 19 F CA -0.876 57.179 58.000 0.092 0.000 1.008 19 F CB 1.423 40.513 39.000 0.151 0.000 1.139 19 F HN 0.222 nan 8.300 nan 0.000 0.452 20 I N 4.674 125.413 120.570 0.282 0.000 2.339 20 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 20 I C -0.305 175.919 176.117 0.177 0.000 0.994 20 I CA -0.695 60.732 61.300 0.212 0.000 1.191 20 I CB 1.560 39.685 38.000 0.209 0.000 1.343 20 I HN 0.417 nan 8.210 nan 0.000 0.458 21 K N 9.323 129.793 120.400 0.117 0.000 2.464 21 K HA 0.511 4.831 4.320 -0.000 0.000 0.253 21 K C -2.885 173.751 176.600 0.059 0.000 0.933 21 K CA -1.897 54.419 56.287 0.049 0.000 0.801 21 K CB 2.955 35.463 32.500 0.013 0.000 1.271 21 K HN 0.111 nan 8.250 nan 0.000 0.430 22 P HA 0.157 nan 4.420 nan 0.000 0.269 22 P C -0.319 177.003 177.300 0.036 0.000 1.252 22 P CA 0.225 63.352 63.100 0.046 0.000 0.780 22 P CB 0.918 32.640 31.700 0.037 0.000 0.829 23 G N 3.915 112.741 108.800 0.042 0.000 3.394 23 G HA2 0.158 4.118 3.960 -0.000 0.000 0.153 23 G HA3 0.158 4.118 3.960 -0.000 0.000 0.153 23 G C -0.535 174.386 174.900 0.034 0.000 1.355 23 G CA -0.049 45.071 45.100 0.032 0.000 1.281 23 G HN 0.454 nan 8.290 nan 0.000 0.738 24 N N -0.296 118.424 118.700 0.034 0.000 2.647 24 N HA 0.420 5.160 4.740 -0.000 0.000 0.266 24 N C -0.052 175.477 175.510 0.033 0.000 1.373 24 N CA 0.004 53.072 53.050 0.030 0.000 0.807 24 N CB 1.603 40.104 38.487 0.022 0.000 1.513 24 N HN 0.471 nan 8.380 nan 0.000 0.505 25 G N 0.506 109.322 108.800 0.027 0.000 3.392 25 G HA2 0.070 4.030 3.960 -0.000 0.000 0.247 25 G HA3 0.070 4.030 3.960 -0.000 0.000 0.247 25 G C 0.165 175.076 174.900 0.018 0.000 1.161 25 G CA 0.113 45.227 45.100 0.023 0.000 1.739 25 G HN 0.421 nan 8.290 nan 0.000 0.619 26 K N -0.546 119.869 120.400 0.025 0.000 2.258 26 K HA 0.820 5.140 4.320 -0.000 0.000 0.236 26 K C -1.342 175.279 176.600 0.036 0.000 1.008 26 K CA -1.150 55.151 56.287 0.024 0.000 0.869 26 K CB 2.193 34.708 32.500 0.025 0.000 1.171 26 K HN -0.042 nan 8.250 nan 0.000 0.447 27 I N 0.501 121.092 120.570 0.035 0.000 2.571 27 I HA 0.099 4.269 4.170 -0.000 0.000 0.289 27 I C -0.314 175.852 176.117 0.082 0.000 1.115 27 I CA -0.767 60.563 61.300 0.049 0.000 1.045 27 I CB 2.295 40.296 38.000 0.001 0.000 1.238 27 I HN 0.461 nan 8.210 nan 0.000 0.424 28 V N 5.793 125.809 119.914 0.171 0.000 3.170 28 V HA 0.267 4.387 4.120 -0.000 0.000 0.354 28 V C 0.858 177.133 176.094 0.301 0.000 1.350 28 V CA -0.382 62.076 62.300 0.262 0.000 1.244 28 V CB -0.557 31.500 31.823 0.389 0.000 1.222 28 V HN 0.720 nan 8.190 nan 0.000 0.478 29 I N 1.935 122.593 120.570 0.147 0.000 2.906 29 I HA -0.093 4.077 4.170 -0.000 0.000 0.301 29 I C 0.949 177.188 176.117 0.204 0.000 1.221 29 I CA 0.632 62.000 61.300 0.113 0.000 1.435 29 I CB 0.009 38.039 38.000 0.050 0.000 1.345 29 I HN 0.533 nan 8.210 nan 0.000 0.558 30 N N 5.748 124.560 118.700 0.186 0.000 2.686 30 N HA -0.287 4.453 4.740 -0.000 0.000 0.249 30 N C -0.079 175.533 175.510 0.171 0.000 1.082 30 N CA 1.516 54.679 53.050 0.189 0.000 0.725 30 N CB -0.946 37.662 38.487 0.202 0.000 1.009 30 N HN 0.780 nan 8.380 nan 0.000 0.545 31 Q N -3.287 116.665 119.800 0.253 0.000 2.481 31 Q HA -0.249 4.091 4.340 -0.000 0.000 0.283 31 Q C -0.229 175.826 176.000 0.091 0.000 1.292 31 Q CA 1.131 57.040 55.803 0.176 0.000 0.819 31 Q CB -0.828 27.985 28.738 0.124 0.000 1.202 31 Q HN 0.632 nan 8.270 nan 0.000 0.446 32 R N -0.771 119.786 120.500 0.096 0.000 2.709 32 R HA 0.371 4.711 4.340 -0.000 0.000 0.270 32 R C -0.756 175.573 176.300 0.048 0.000 1.038 32 R CA 0.007 56.136 56.100 0.048 0.000 0.872 32 R CB 1.507 31.813 30.300 0.010 0.000 1.259 32 R HN 0.112 nan 8.270 nan 0.000 0.473 33 S N 0.946 116.657 115.700 0.019 0.000 2.560 33 S HA -0.049 4.421 4.470 -0.000 0.000 0.276 33 S C 1.189 175.772 174.600 -0.029 0.000 1.350 33 S CA -0.091 58.109 58.200 0.001 0.000 1.024 33 S CB 0.506 63.702 63.200 -0.008 0.000 0.864 33 S HN 0.496 nan 8.310 nan 0.000 0.536 34 L N 3.011 124.195 121.223 -0.065 0.000 2.131 34 L HA -0.022 4.318 4.340 -0.000 0.000 0.210 34 L C 2.272 179.025 176.870 -0.196 0.000 1.092 34 L CA 1.887 56.627 54.840 -0.166 0.000 0.759 34 L CB -0.866 41.109 42.059 -0.141 0.000 0.903 34 L HN 0.778 nan 8.230 nan 0.000 0.435 35 E N -0.912 119.232 120.200 -0.094 0.000 2.152 35 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 35 E C 1.338 177.920 176.600 -0.029 0.000 0.983 35 E CA 0.417 56.782 56.400 -0.059 0.000 0.818 35 E CB -0.454 29.231 29.700 -0.026 0.000 0.758 35 E HN 0.595 nan 8.360 nan 0.000 0.467 36 Q N -0.393 119.395 119.800 -0.020 0.000 2.292 36 Q HA 0.059 4.399 4.340 -0.000 0.000 0.235 36 Q C 0.099 176.123 176.000 0.040 0.000 0.910 36 Q CA 0.191 55.995 55.803 0.003 0.000 0.952 36 Q CB -0.056 28.678 28.738 -0.005 0.000 1.089 36 Q HN 0.505 nan 8.270 nan 0.000 0.431 37 Y N -1.428 118.801 120.300 -0.119 0.000 3.194 37 Y HA -0.050 4.500 4.550 -0.000 0.000 0.205 37 Y C 0.050 175.975 175.900 0.041 0.000 1.058 37 Y CA -0.099 57.950 58.100 -0.086 0.000 1.568 37 Y CB 0.786 39.107 38.460 -0.231 0.000 1.421 37 Y HN 0.166 nan 8.280 nan 0.000 0.394 38 F N -1.289 118.793 119.950 0.219 0.000 3.266 38 F HA 0.475 5.002 4.527 -0.000 0.000 0.360 38 F C 0.415 176.228 175.800 0.022 0.000 1.242 38 F CA -0.074 57.977 58.000 0.085 0.000 0.887 38 F CB -0.516 38.487 39.000 0.005 0.000 1.656 38 F HN -0.018 nan 8.300 nan 0.000 0.491 39 G N 1.758 110.477 108.800 -0.134 0.000 3.180 39 G HA2 0.359 4.319 3.960 -0.000 0.000 0.252 39 G HA3 0.359 4.319 3.960 -0.000 0.000 0.252 39 G C 0.755 175.669 174.900 0.023 0.000 0.871 39 G CA 0.244 45.297 45.100 -0.078 0.000 1.979 39 G HN 0.515 nan 8.290 nan 0.000 0.624 40 R N -1.464 119.087 120.500 0.086 0.000 2.333 40 R HA 0.007 4.347 4.340 -0.000 0.000 0.082 40 R C 0.347 176.694 176.300 0.078 0.000 0.528 40 R CA -0.032 56.106 56.100 0.064 0.000 0.877 40 R CB 0.066 30.392 30.300 0.043 0.000 1.050 40 R HN 0.388 nan 8.270 nan 0.000 0.526 41 E N -0.355 119.917 120.200 0.119 0.000 3.884 41 E HA 0.227 4.577 4.350 -0.000 0.000 0.434 41 E C 0.153 176.792 176.600 0.065 0.000 0.672 41 E CA 0.399 56.857 56.400 0.097 0.000 2.669 41 E CB 0.308 30.084 29.700 0.127 0.000 2.107 41 E HN -0.028 nan 8.360 nan 0.000 0.613 42 T N 0.341 114.916 114.554 0.035 0.000 3.667 42 T HA 0.444 4.794 4.350 -0.000 0.000 0.240 42 T C -0.084 174.605 174.700 -0.018 0.000 0.919 42 T CA 0.622 62.723 62.100 0.002 0.000 0.928 42 T CB -0.523 68.334 68.868 -0.018 0.000 1.151 42 T HN 0.420 nan 8.240 nan 0.000 0.644 43 A N 1.167 123.998 122.820 0.019 0.000 2.268 43 A HA 0.099 4.419 4.320 -0.000 0.000 0.224 43 A C 1.549 179.196 177.584 0.105 0.000 2.862 43 A CA -0.587 51.460 52.037 0.017 0.000 1.769 43 A CB -0.463 18.489 19.000 -0.081 0.000 0.244 43 A HN 0.449 nan 8.150 nan 0.000 0.706 44 R N 0.354 120.912 120.500 0.097 0.000 2.174 44 R HA -0.191 4.149 4.340 -0.000 0.000 0.253 44 R C 1.334 177.679 176.300 0.074 0.000 1.165 44 R CA 1.966 58.125 56.100 0.098 0.000 0.984 44 R CB -0.545 29.789 30.300 0.058 0.000 0.873 44 R HN 0.902 nan 8.270 nan 0.000 0.456 45 M N -0.959 118.672 119.600 0.052 0.000 3.340 45 M HA 0.129 4.609 4.480 -0.000 0.000 0.471 45 M C 0.817 177.113 176.300 -0.007 0.000 1.550 45 M CA -0.040 55.272 55.300 0.020 0.000 0.754 45 M CB 0.037 32.642 32.600 0.008 0.000 1.485 45 M HN -0.039 nan 8.290 nan 0.000 0.530 46 V N -0.111 119.805 119.914 0.002 0.000 3.217 46 V HA 0.001 4.121 4.120 -0.000 0.000 0.264 46 V C 1.911 177.954 176.094 -0.086 0.000 1.135 46 V CA 1.382 63.649 62.300 -0.054 0.000 1.142 46 V CB -1.212 30.585 31.823 -0.044 0.000 0.754 46 V HN 0.379 nan 8.190 nan 0.000 0.484 47 V N -1.344 118.563 119.914 -0.012 0.000 2.591 47 V HA 0.024 4.144 4.120 -0.000 0.000 0.249 47 V C 2.772 178.821 176.094 -0.075 0.000 1.053 47 V CA 1.837 64.125 62.300 -0.020 0.000 1.068 47 V CB -1.224 30.626 31.823 0.045 0.000 0.689 47 V HN 0.558 nan 8.190 nan 0.000 0.462 48 R N 0.394 120.853 120.500 -0.068 0.000 2.153 48 R HA -0.034 4.306 4.340 -0.000 0.000 0.218 48 R C 2.175 178.408 176.300 -0.112 0.000 1.072 48 R CA 1.206 57.265 56.100 -0.068 0.000 0.990 48 R CB -0.380 29.898 30.300 -0.036 0.000 0.889 48 R HN 0.661 nan 8.270 nan 0.000 0.452 49 Q N 0.724 120.416 119.800 -0.180 0.000 2.065 49 Q HA -0.177 4.163 4.340 -0.000 0.000 0.213 49 Q C -0.832 174.966 176.000 -0.337 0.000 1.012 49 Q CA 2.481 58.110 55.803 -0.291 0.000 0.876 49 Q CB -1.113 27.296 28.738 -0.549 0.000 0.954 49 Q HN 0.389 nan 8.270 nan 0.000 0.413 50 P HA -0.165 nan 4.420 nan 0.000 0.221 50 P C 0.225 177.495 177.300 -0.051 0.000 1.141 50 P CA 1.297 64.255 63.100 -0.236 0.000 0.794 50 P CB -0.097 31.489 31.700 -0.190 0.000 0.764 51 L N -0.452 120.739 121.223 -0.052 0.000 2.828 51 L HA 0.269 4.609 4.340 -0.000 0.000 0.233 51 L C 1.505 178.384 176.870 0.016 0.000 1.250 51 L CA -0.170 54.670 54.840 0.001 0.000 1.125 51 L CB 0.098 42.156 42.059 -0.001 0.000 1.432 51 L HN -0.128 nan 8.230 nan 0.000 0.444 52 E N 0.390 120.620 120.200 0.049 0.000 2.175 52 E HA 0.121 4.471 4.350 -0.000 0.000 0.193 52 E C 0.757 177.391 176.600 0.055 0.000 0.962 52 E CA 0.203 56.641 56.400 0.063 0.000 0.981 52 E CB 0.304 30.072 29.700 0.114 0.000 1.093 52 E HN 0.302 nan 8.360 nan 0.000 0.483 53 L N 1.327 122.590 121.223 0.068 0.000 2.645 53 L HA 0.054 4.394 4.340 -0.000 0.000 0.234 53 L C 0.269 177.152 176.870 0.022 0.000 1.165 53 L CA 0.339 55.202 54.840 0.038 0.000 0.944 53 L CB 0.552 42.632 42.059 0.034 0.000 1.149 53 L HN 0.031 nan 8.230 nan 0.000 0.446 54 V N -3.990 115.941 119.914 0.029 0.000 2.562 54 V HA 0.323 4.443 4.120 -0.000 0.000 0.274 54 V C 0.057 176.165 176.094 0.022 0.000 1.075 54 V CA -1.212 61.098 62.300 0.017 0.000 1.204 54 V CB -0.088 31.758 31.823 0.039 0.000 1.478 54 V HN 0.126 nan 8.190 nan 0.000 0.622 55 D N 2.734 123.140 120.400 0.011 0.000 2.740 55 D HA -0.079 4.561 4.640 -0.000 0.000 0.126 55 D C 0.380 176.703 176.300 0.038 0.000 0.965 55 D CA 1.891 55.902 54.000 0.019 0.000 0.537 55 D CB 0.623 41.428 40.800 0.007 0.000 0.956 55 D HN 0.595 nan 8.370 nan 0.000 0.404 56 M N 0.517 120.138 119.600 0.035 0.000 1.887 56 M HA 0.280 4.759 4.480 -0.000 0.000 0.319 56 M C 1.500 177.820 176.300 0.034 0.000 2.208 56 M CA 0.391 55.717 55.300 0.043 0.000 0.936 56 M CB -0.688 31.935 32.600 0.038 0.000 2.459 56 M HN 0.247 nan 8.290 nan 0.000 0.655 57 V N -0.445 119.485 119.914 0.026 0.000 0.489 57 V HA -0.327 3.793 4.120 -0.000 0.000 0.092 57 V C 0.772 176.880 176.094 0.022 0.000 2.367 57 V CA 2.387 64.699 62.300 0.021 0.000 3.630 57 V CB -1.353 30.481 31.823 0.018 0.000 0.914 57 V HN 0.843 nan 8.190 nan 0.000 0.957 58 E N -1.919 118.298 120.200 0.028 0.000 2.933 58 E HA 0.160 4.510 4.350 -0.000 0.000 0.175 58 E C 1.101 177.723 176.600 0.037 0.000 0.932 58 E CA 0.183 56.600 56.400 0.028 0.000 1.340 58 E CB 0.895 30.608 29.700 0.022 0.000 1.025 58 E HN 0.668 nan 8.360 nan 0.000 0.461 59 K N 0.925 121.353 120.400 0.047 0.000 2.029 59 K HA 0.144 4.464 4.320 -0.000 0.000 0.205 59 K C 0.969 177.611 176.600 0.069 0.000 1.042 59 K CA 0.682 57.007 56.287 0.064 0.000 0.949 59 K CB 0.412 32.961 32.500 0.083 0.000 0.740 59 K HN 0.133 nan 8.250 nan 0.000 0.442 60 L N -0.117 121.150 121.223 0.072 0.000 2.401 60 L HA 0.570 4.910 4.340 -0.000 0.000 0.266 60 L C -1.207 175.701 176.870 0.064 0.000 0.991 60 L CA -1.112 53.772 54.840 0.072 0.000 0.818 60 L CB 1.926 44.039 42.059 0.090 0.000 1.321 60 L HN -0.136 nan 8.230 nan 0.000 0.413 61 D N 3.086 123.525 120.400 0.064 0.000 2.217 61 D HA 0.730 5.370 4.640 -0.000 0.000 0.248 61 D C -1.030 175.327 176.300 0.095 0.000 1.008 61 D CA -0.374 53.667 54.000 0.067 0.000 0.914 61 D CB 1.936 42.770 40.800 0.056 0.000 1.182 61 D HN 0.795 nan 8.370 nan 0.000 0.451 62 L N 1.047 122.335 121.223 0.108 0.000 2.482 62 L HA 0.502 4.842 4.340 -0.000 0.000 0.269 62 L C -1.644 175.346 176.870 0.199 0.000 0.967 62 L CA -1.163 53.762 54.840 0.142 0.000 0.851 62 L CB 1.459 43.567 42.059 0.082 0.000 1.242 62 L HN 0.429 nan 8.230 nan 0.000 0.404 63 Y N 5.187 125.572 120.300 0.142 0.000 2.341 63 Y HA 0.771 5.321 4.550 -0.000 0.000 0.340 63 Y C -0.739 175.281 175.900 0.201 0.000 0.997 63 Y CA -0.630 57.569 58.100 0.165 0.000 1.149 63 Y CB 1.134 39.704 38.460 0.184 0.000 1.171 63 Y HN 0.613 nan 8.280 nan 0.000 0.494 64 I N 5.208 125.590 120.570 -0.314 0.000 2.785 64 I HA 0.528 4.698 4.170 -0.000 0.000 0.302 64 I C -0.693 175.193 176.117 -0.384 0.000 1.069 64 I CA -0.928 60.167 61.300 -0.342 0.000 1.045 64 I CB 2.504 40.413 38.000 -0.152 0.000 1.236 64 I HN 0.489 nan 8.210 nan 0.000 0.429 65 T N 3.367 117.755 114.554 -0.275 0.000 2.907 65 T HA 0.689 5.038 4.350 -0.000 0.000 0.292 65 T C -1.146 173.527 174.700 -0.044 0.000 1.043 65 T CA -0.680 61.349 62.100 -0.118 0.000 1.003 65 T CB 2.612 71.431 68.868 -0.080 0.000 1.084 65 T HN 0.465 nan 8.240 nan 0.000 0.483 66 V N 2.803 122.738 119.914 0.034 0.000 3.023 66 V HA 0.717 4.837 4.120 -0.000 0.000 0.294 66 V C -2.013 174.129 176.094 0.079 0.000 1.324 66 V CA -0.813 61.510 62.300 0.039 0.000 0.979 66 V CB 2.046 33.881 31.823 0.020 0.000 1.093 66 V HN 0.922 nan 8.190 nan 0.000 0.434 67 K N 3.995 124.427 120.400 0.053 0.000 2.439 67 K HA 0.923 5.243 4.320 -0.000 0.000 0.260 67 K C 0.128 176.749 176.600 0.035 0.000 1.032 67 K CA -0.133 56.189 56.287 0.059 0.000 0.882 67 K CB 1.504 34.035 32.500 0.051 0.000 1.420 67 K HN 2.142 nan 8.250 nan 0.000 0.455 68 G N -0.661 108.159 108.800 0.034 0.000 2.814 68 G HA2 0.238 4.198 3.960 -0.000 0.000 0.677 68 G HA3 0.238 4.198 3.960 -0.000 0.000 0.677 68 G C 0.395 175.298 174.900 0.005 0.000 1.429 68 G CA 0.263 45.373 45.100 0.017 0.000 0.868 68 G HN 1.549 nan 8.290 nan 0.000 0.553 69 G N -0.860 107.936 108.800 -0.006 0.000 2.601 69 G HA2 0.471 4.431 3.960 -0.000 0.000 0.261 69 G HA3 0.471 4.431 3.960 -0.000 0.000 0.261 69 G C 1.228 176.116 174.900 -0.020 0.000 1.289 69 G CA 1.075 46.162 45.100 -0.022 0.000 0.920 69 G HN 2.740 nan 8.290 nan 0.000 0.571 70 G N -2.770 106.001 108.800 -0.048 0.000 3.243 70 G HA2 0.666 4.626 3.960 -0.000 0.000 0.248 70 G HA3 0.666 4.626 3.960 -0.000 0.000 0.248 70 G C 1.257 176.086 174.900 -0.119 0.000 1.267 70 G CA 0.174 45.245 45.100 -0.048 0.000 0.906 70 G HN 0.813 nan 8.290 nan 0.000 0.592 71 I N 1.164 121.661 120.570 -0.122 0.000 2.043 71 I HA -0.244 3.926 4.170 -0.000 0.000 0.231 71 I C 3.009 178.878 176.117 -0.413 0.000 1.024 71 I CA 2.674 63.829 61.300 -0.241 0.000 1.309 71 I CB -1.452 36.465 38.000 -0.139 0.000 1.030 71 I HN 0.523 nan 8.210 nan 0.000 0.389 72 S N 0.410 115.947 115.700 -0.270 0.000 2.489 72 S HA 0.033 4.503 4.470 -0.000 0.000 0.228 72 S C 2.038 176.508 174.600 -0.218 0.000 0.995 72 S CA 0.584 58.629 58.200 -0.259 0.000 0.934 72 S CB -0.676 62.435 63.200 -0.150 0.000 0.771 72 S HN 0.521 nan 8.310 nan 0.000 0.522 73 G N 1.523 110.215 108.800 -0.181 0.000 2.414 73 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.215 73 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.215 73 G C 1.479 176.285 174.900 -0.158 0.000 1.188 73 G CA 0.606 45.624 45.100 -0.136 0.000 0.783 73 G HN 0.524 nan 8.290 nan 0.000 0.537 74 Q N 0.269 119.947 119.800 -0.204 0.000 1.975 74 Q HA -0.112 4.228 4.340 -0.000 0.000 0.205 74 Q C 3.073 178.923 176.000 -0.250 0.000 0.990 74 Q CA 1.466 57.145 55.803 -0.207 0.000 0.845 74 Q CB -0.436 28.156 28.738 -0.243 0.000 0.913 74 Q HN 0.415 nan 8.270 nan 0.000 0.420 75 A N 1.035 123.573 122.820 -0.470 0.000 1.909 75 A HA -0.278 4.042 4.320 -0.000 0.000 0.221 75 A C 2.287 179.774 177.584 -0.162 0.000 1.223 75 A CA 2.230 54.033 52.037 -0.390 0.000 0.658 75 A CB -1.628 17.028 19.000 -0.573 0.000 0.831 75 A HN 0.573 nan 8.150 nan 0.000 0.462 76 G N -1.333 107.376 108.800 -0.151 0.000 2.432 76 G HA2 0.064 4.024 3.960 -0.000 0.000 0.219 76 G HA3 0.064 4.024 3.960 -0.000 0.000 0.219 76 G C 1.685 176.559 174.900 -0.044 0.000 1.135 76 G CA 1.441 46.492 45.100 -0.081 0.000 0.767 76 G HN 0.903 nan 8.290 nan 0.000 0.550 77 A N 1.218 124.002 122.820 -0.060 0.000 1.845 77 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 77 A C 2.368 179.947 177.584 -0.008 0.000 1.195 77 A CA 1.404 53.427 52.037 -0.024 0.000 0.616 77 A CB -0.458 18.515 19.000 -0.044 0.000 0.832 77 A HN 0.352 nan 8.150 nan 0.000 0.443 78 I N -0.847 119.698 120.570 -0.043 0.000 2.194 78 I HA -0.318 3.852 4.170 -0.000 0.000 0.246 78 I C 2.708 178.787 176.117 -0.064 0.000 1.093 78 I CA 1.575 62.842 61.300 -0.056 0.000 1.355 78 I CB -0.480 37.503 38.000 -0.029 0.000 1.046 78 I HN 0.300 nan 8.210 nan 0.000 0.413 79 R N 0.886 121.351 120.500 -0.058 0.000 2.122 79 R HA -0.295 4.045 4.340 -0.000 0.000 0.236 79 R C 2.406 178.675 176.300 -0.052 0.000 1.129 79 R CA 2.591 58.631 56.100 -0.100 0.000 0.925 79 R CB -1.033 29.207 30.300 -0.101 0.000 0.850 79 R HN 0.462 nan 8.270 nan 0.000 0.431 80 H N -0.785 118.244 119.070 -0.069 0.000 2.456 80 H HA -0.029 4.527 4.556 -0.000 0.000 0.296 80 H C 1.720 177.007 175.328 -0.068 0.000 1.079 80 H CA 1.955 57.983 56.048 -0.034 0.000 1.322 80 H CB -0.415 29.333 29.762 -0.022 0.000 1.388 80 H HN 0.435 nan 8.280 nan 0.000 0.538 81 G N -0.066 108.677 108.800 -0.096 0.000 2.408 81 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.215 81 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.215 81 G C 1.704 176.464 174.900 -0.234 0.000 1.156 81 G CA 0.674 45.657 45.100 -0.195 0.000 0.793 81 G HN 0.426 nan 8.290 nan 0.000 0.535 82 I N 1.553 122.020 120.570 -0.171 0.000 2.133 82 I HA -0.174 3.996 4.170 -0.000 0.000 0.238 82 I C 3.307 179.348 176.117 -0.126 0.000 1.074 82 I CA 1.779 62.996 61.300 -0.138 0.000 1.342 82 I CB -0.707 37.230 38.000 -0.104 0.000 1.053 82 I HN 0.309 nan 8.210 nan 0.000 0.404 83 T N -0.590 113.892 114.554 -0.119 0.000 2.721 83 T HA -0.281 4.069 4.350 -0.000 0.000 0.268 83 T C 2.004 176.635 174.700 -0.115 0.000 1.038 83 T CA 1.530 63.585 62.100 -0.075 0.000 1.145 83 T CB -0.466 68.393 68.868 -0.014 0.000 0.858 83 T HN 0.299 nan 8.240 nan 0.000 0.459 84 R N 0.900 121.274 120.500 -0.210 0.000 2.075 84 R HA 0.343 4.683 4.340 -0.000 0.000 0.226 84 R C 3.005 179.217 176.300 -0.147 0.000 1.114 84 R CA 1.027 57.005 56.100 -0.203 0.000 0.972 84 R CB -0.590 29.531 30.300 -0.298 0.000 0.869 84 R HN 0.519 nan 8.270 nan 0.000 0.437 85 A N 0.591 123.308 122.820 -0.173 0.000 2.125 85 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 85 A C 1.776 179.330 177.584 -0.050 0.000 1.156 85 A CA 0.846 52.816 52.037 -0.113 0.000 0.671 85 A CB -0.201 18.708 19.000 -0.152 0.000 0.794 85 A HN 0.217 nan 8.150 nan 0.000 0.459 86 L N 0.110 121.298 121.223 -0.058 0.000 2.612 86 L HA 0.060 4.400 4.340 -0.000 0.000 0.230 86 L C 2.139 178.993 176.870 -0.027 0.000 1.140 86 L CA 0.504 55.330 54.840 -0.023 0.000 0.896 86 L CB -0.175 41.883 42.059 -0.001 0.000 1.065 86 L HN 0.593 nan 8.230 nan 0.000 0.447 87 M N -0.882 118.686 119.600 -0.055 0.000 2.549 87 M HA -0.127 4.353 4.480 -0.000 0.000 0.260 87 M C 1.702 177.941 176.300 -0.102 0.000 1.076 87 M CA 1.743 57.011 55.300 -0.053 0.000 1.090 87 M CB -1.080 31.491 32.600 -0.048 0.000 1.418 87 M HN 0.472 nan 8.290 nan 0.000 0.486 88 E N 0.898 120.975 120.200 -0.204 0.000 2.048 88 E HA -0.276 4.074 4.350 -0.000 0.000 0.202 88 E C 1.698 178.082 176.600 -0.360 0.000 1.021 88 E CA 2.209 58.307 56.400 -0.503 0.000 0.825 88 E CB -1.354 27.792 29.700 -0.922 0.000 0.756 88 E HN 0.491 nan 8.360 nan 0.000 0.454 89 Y N 1.923 122.092 120.300 -0.218 0.000 2.128 89 Y HA -0.063 4.487 4.550 -0.000 0.000 0.284 89 Y C 0.217 176.057 175.900 -0.100 0.000 1.154 89 Y CA 1.779 59.800 58.100 -0.131 0.000 1.149 89 Y CB -0.147 38.269 38.460 -0.073 0.000 0.976 89 Y HN 0.498 nan 8.280 nan 0.000 0.505 90 D N -4.542 115.907 120.400 0.082 0.000 2.997 90 D HA 0.019 4.659 4.640 -0.000 0.000 0.276 90 D C -0.478 175.830 176.300 0.013 0.000 1.141 90 D CA -0.481 53.539 54.000 0.033 0.000 0.727 90 D CB 0.055 40.881 40.800 0.042 0.000 1.306 90 D HN -0.223 nan 8.370 nan 0.000 0.439 91 E N -0.133 120.069 120.200 0.003 0.000 2.494 91 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 91 E C 1.201 177.800 176.600 -0.002 0.000 1.074 91 E CA 0.393 56.792 56.400 -0.001 0.000 0.867 91 E CB 0.117 29.816 29.700 -0.003 0.000 0.924 91 E HN 0.419 nan 8.360 nan 0.000 0.502 92 S N 1.152 116.852 115.700 -0.001 0.000 2.357 92 S HA -0.122 4.348 4.470 -0.000 0.000 0.221 92 S C 1.826 176.419 174.600 -0.012 0.000 1.031 92 S CA 0.927 59.122 58.200 -0.008 0.000 0.982 92 S CB 0.012 63.204 63.200 -0.013 0.000 0.853 92 S HN 0.283 nan 8.310 nan 0.000 0.458 93 L N 0.370 121.588 121.223 -0.009 0.000 2.465 93 L HA 0.356 4.696 4.340 -0.000 0.000 0.224 93 L C 1.650 178.521 176.870 0.002 0.000 1.145 93 L CA 1.059 55.894 54.840 -0.008 0.000 0.834 93 L CB -0.671 41.385 42.059 -0.004 0.000 0.944 93 L HN 0.088 nan 8.230 nan 0.000 0.451 94 R N 0.032 120.532 120.500 0.001 0.000 4.394 94 R HA 0.307 4.647 4.340 -0.000 0.000 0.257 94 R C -0.131 176.165 176.300 -0.007 0.000 1.727 94 R CA 0.265 56.365 56.100 -0.001 0.000 1.497 94 R CB 0.025 30.322 30.300 -0.004 0.000 1.406 94 R HN 0.453 nan 8.270 nan 0.000 0.745 95 S N -0.713 114.979 115.700 -0.012 0.000 2.874 95 S HA 0.046 4.516 4.470 -0.000 0.000 0.271 95 S C 0.741 175.324 174.600 -0.028 0.000 1.061 95 S CA -0.424 57.765 58.200 -0.018 0.000 1.029 95 S CB 0.429 63.619 63.200 -0.016 0.000 0.925 95 S HN 0.334 nan 8.310 nan 0.000 0.459 96 E N 1.518 121.702 120.200 -0.028 0.000 2.318 96 E HA 0.214 4.564 4.350 -0.000 0.000 0.193 96 E C 1.517 178.086 176.600 -0.052 0.000 0.998 96 E CA 0.244 56.621 56.400 -0.038 0.000 0.859 96 E CB -0.166 29.517 29.700 -0.029 0.000 0.812 96 E HN 0.261 nan 8.360 nan 0.000 0.492 97 L N 1.032 122.238 121.223 -0.028 0.000 2.376 97 L HA 0.016 4.356 4.340 -0.000 0.000 0.219 97 L C 2.191 179.016 176.870 -0.076 0.000 1.133 97 L CA 1.111 55.941 54.840 -0.016 0.000 0.816 97 L CB -0.138 41.953 42.059 0.052 0.000 0.933 97 L HN -0.070 nan 8.230 nan 0.000 0.449 98 R N -0.382 120.079 120.500 -0.064 0.000 2.062 98 R HA -0.148 4.191 4.340 -0.000 0.000 0.229 98 R C 2.173 178.402 176.300 -0.119 0.000 1.128 98 R CA 1.233 57.293 56.100 -0.067 0.000 0.960 98 R CB -0.124 30.153 30.300 -0.039 0.000 0.855 98 R HN 0.266 nan 8.270 nan 0.000 0.432 99 K N 0.183 120.511 120.400 -0.119 0.000 2.360 99 K HA -0.079 4.241 4.320 -0.000 0.000 0.201 99 K C 1.477 177.943 176.600 -0.224 0.000 1.046 99 K CA 1.157 57.364 56.287 -0.133 0.000 0.945 99 K CB 0.057 32.499 32.500 -0.097 0.000 0.750 99 K HN 0.153 nan 8.250 nan 0.000 0.464 100 A N 0.024 122.624 122.820 -0.366 0.000 2.123 100 A HA 0.157 4.477 4.320 -0.000 0.000 0.214 100 A C 1.562 178.619 177.584 -0.877 0.000 1.152 100 A CA 1.063 52.661 52.037 -0.732 0.000 0.728 100 A CB -0.271 18.058 19.000 -1.118 0.000 0.814 100 A HN 0.525 nan 8.150 nan 0.000 0.464 101 G N -1.709 106.803 108.800 -0.480 0.000 2.217 101 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.246 101 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.246 101 G C 0.512 175.392 174.900 -0.034 0.000 0.990 101 G CA 0.457 45.422 45.100 -0.224 0.000 0.627 101 G HN 0.448 nan 8.290 nan 0.000 0.522 102 F N 1.393 121.360 119.950 0.028 0.000 2.771 102 F HA 0.184 4.711 4.527 -0.000 0.000 0.299 102 F C 2.531 178.371 175.800 0.066 0.000 1.177 102 F CA 0.794 58.819 58.000 0.042 0.000 1.450 102 F CB -0.695 38.310 39.000 0.009 0.000 1.114 102 F HN 0.391 nan 8.300 nan 0.000 0.587 103 V N -3.879 116.141 119.914 0.177 0.000 2.725 103 V HA 0.072 4.192 4.120 -0.000 0.000 0.247 103 V C 0.982 177.230 176.094 0.256 0.000 1.058 103 V CA 0.465 62.844 62.300 0.132 0.000 1.080 103 V CB -1.101 30.754 31.823 0.053 0.000 0.713 103 V HN 0.104 nan 8.190 nan 0.000 0.465 104 T N 3.226 117.896 114.554 0.194 0.000 2.851 104 T HA 0.254 4.604 4.350 -0.000 0.000 0.298 104 T C 0.121 174.825 174.700 0.007 0.000 0.977 104 T CA -0.122 62.047 62.100 0.115 0.000 1.126 104 T CB 0.639 69.530 68.868 0.038 0.000 0.916 104 T HN 0.326 nan 8.240 nan 0.000 0.529 105 R N 2.970 123.371 120.500 -0.164 0.000 2.296 105 R HA 0.034 4.374 4.340 -0.000 0.000 0.323 105 R C -0.799 175.381 176.300 -0.200 0.000 1.067 105 R CA -0.411 55.422 56.100 -0.444 0.000 0.946 105 R CB 0.080 30.163 30.300 -0.361 0.000 0.991 105 R HN 0.545 nan 8.270 nan 0.000 0.448 106 D N 3.814 124.107 120.400 -0.178 0.000 2.385 106 D HA 0.037 4.677 4.640 -0.000 0.000 0.260 106 D C 0.852 177.100 176.300 -0.086 0.000 1.326 106 D CA 0.292 54.234 54.000 -0.095 0.000 1.023 106 D CB 0.890 41.647 40.800 -0.072 0.000 1.083 106 D HN 0.555 nan 8.370 nan 0.000 0.517 107 A N 4.474 127.253 122.820 -0.067 0.000 2.216 107 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 107 A C 1.053 178.611 177.584 -0.043 0.000 1.160 107 A CA 0.311 52.316 52.037 -0.054 0.000 0.725 107 A CB -0.109 18.867 19.000 -0.040 0.000 0.784 107 A HN 0.418 nan 8.150 nan 0.000 0.472 108 R N 1.027 121.502 120.500 -0.041 0.000 2.502 108 R HA 0.143 4.483 4.340 -0.000 0.000 0.292 108 R C -0.525 175.754 176.300 -0.033 0.000 0.998 108 R CA 0.472 56.552 56.100 -0.033 0.000 1.056 108 R CB 0.151 30.432 30.300 -0.031 0.000 0.939 108 R HN 0.412 nan 8.270 nan 0.000 0.411 109 Q N 1.184 120.967 119.800 -0.027 0.000 2.433 109 Q HA 0.245 4.585 4.340 -0.000 0.000 0.279 109 Q C -0.397 175.591 176.000 -0.021 0.000 1.105 109 Q CA -1.002 54.786 55.803 -0.025 0.000 0.815 109 Q CB 2.263 30.988 28.738 -0.022 0.000 1.403 109 Q HN 0.497 nan 8.270 nan 0.000 0.435 110 V N -0.690 119.212 119.914 -0.019 0.000 2.584 110 V HA -0.015 4.105 4.120 -0.000 0.000 0.303 110 V C 0.302 176.388 176.094 -0.013 0.000 1.035 110 V CA -0.149 62.141 62.300 -0.016 0.000 1.172 110 V CB -0.337 31.477 31.823 -0.014 0.000 0.896 110 V HN 0.760 nan 8.190 nan 0.000 0.486 111 E N 5.505 125.698 120.200 -0.012 0.000 2.180 111 E HA 0.289 4.639 4.350 -0.000 0.000 0.283 111 E C 0.713 177.308 176.600 -0.009 0.000 1.061 111 E CA -0.589 55.805 56.400 -0.011 0.000 0.861 111 E CB 0.550 30.244 29.700 -0.010 0.000 1.056 111 E HN 0.875 nan 8.360 nan 0.000 0.407 112 R N 3.579 124.074 120.500 -0.009 0.000 2.758 112 R HA -0.008 4.332 4.340 -0.000 0.000 0.263 112 R C 0.136 176.432 176.300 -0.007 0.000 1.010 112 R CA -0.271 55.825 56.100 -0.007 0.000 1.114 112 R CB 0.477 30.773 30.300 -0.007 0.000 0.985 112 R HN 0.381 nan 8.270 nan 0.000 0.439 113 K N 1.525 121.922 120.400 -0.005 0.000 2.219 113 K HA 0.076 4.396 4.320 -0.000 0.000 0.258 113 K C -0.784 175.813 176.600 -0.005 0.000 1.008 113 K CA -0.119 56.165 56.287 -0.005 0.000 0.928 113 K CB 0.568 33.066 32.500 -0.003 0.000 0.983 113 K HN 0.672 nan 8.250 nan 0.000 0.484 114 K N 2.493 122.890 120.400 -0.005 0.000 2.601 114 K HA 0.122 4.441 4.320 -0.000 0.000 0.249 114 K C -0.975 175.621 176.600 -0.006 0.000 0.966 114 K CA -0.823 55.460 56.287 -0.006 0.000 0.827 114 K CB 2.091 34.586 32.500 -0.008 0.000 1.178 114 K HN 0.405 nan 8.250 nan 0.000 0.437 115 V N 2.643 122.553 119.914 -0.006 0.000 2.780 115 V HA -0.004 4.116 4.120 -0.000 0.000 0.301 115 V C 1.121 177.211 176.094 -0.007 0.000 1.168 115 V CA 2.636 64.933 62.300 -0.005 0.000 1.305 115 V CB -0.289 31.530 31.823 -0.005 0.000 0.858 115 V HN 1.107 nan 8.190 nan 0.000 0.502 116 G N 4.077 112.873 108.800 -0.006 0.000 2.213 116 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.236 116 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.236 116 G C -0.195 174.701 174.900 -0.007 0.000 0.991 116 G CA 0.223 45.318 45.100 -0.008 0.000 0.629 116 G HN 1.009 nan 8.290 nan 0.000 0.517 117 L N -0.836 120.384 121.223 -0.005 0.000 2.301 117 L HA 0.629 4.969 4.340 -0.000 0.000 0.264 117 L C 1.582 178.452 176.870 0.001 0.000 1.016 117 L CA -1.129 53.708 54.840 -0.004 0.000 0.821 117 L CB 1.537 43.592 42.059 -0.007 0.000 1.346 117 L HN 0.019 nan 8.230 nan 0.000 0.429 118 R N 1.238 121.741 120.500 0.004 0.000 2.193 118 R HA 0.034 4.374 4.340 -0.000 0.000 0.213 118 R C -0.689 175.612 176.300 0.003 0.000 1.055 118 R CA 0.784 56.887 56.100 0.006 0.000 0.995 118 R CB 0.268 30.574 30.300 0.009 0.000 0.893 118 R HN 0.699 nan 8.270 nan 0.000 0.459 119 K N -2.580 117.820 120.400 0.001 0.000 2.132 119 K HA 0.257 4.577 4.320 -0.000 0.000 0.377 119 K C -0.294 176.305 176.600 -0.002 0.000 1.694 119 K CA 0.139 56.426 56.287 -0.001 0.000 1.105 119 K CB -0.114 32.386 32.500 0.000 0.000 1.396 119 K HN 0.001 nan 8.250 nan 0.000 0.463 120 A N 2.031 124.849 122.820 -0.004 0.000 2.829 120 A HA -0.356 3.964 4.320 -0.000 0.000 0.323 120 A C 1.247 178.827 177.584 -0.006 0.000 1.928 120 A CA 1.655 53.689 52.037 -0.006 0.000 0.992 120 A CB -1.253 17.744 19.000 -0.006 0.000 1.436 120 A HN 0.682 nan 8.150 nan 0.000 0.655 121 R N -0.387 120.110 120.500 -0.005 0.000 2.140 121 R HA 0.172 4.512 4.340 -0.000 0.000 0.200 121 R C 1.123 177.421 176.300 -0.004 0.000 1.069 121 R CA 0.563 56.659 56.100 -0.006 0.000 1.088 121 R CB -0.768 29.529 30.300 -0.006 0.000 1.012 121 R HN 0.736 nan 8.270 nan 0.000 0.500 122 R N 2.779 123.279 120.500 -0.000 0.000 2.474 122 R HA -0.133 4.207 4.340 -0.000 0.000 0.290 122 R C -0.299 176.004 176.300 0.005 0.000 0.918 122 R CA 0.540 56.643 56.100 0.004 0.000 1.130 122 R CB 0.014 30.317 30.300 0.005 0.000 0.881 122 R HN -0.083 nan 8.270 nan 0.000 0.416 123 R N 6.025 126.531 120.500 0.010 0.000 2.445 123 R HA 0.485 4.825 4.340 -0.000 0.000 0.308 123 R C -2.253 174.064 176.300 0.028 0.000 0.961 123 R CA -2.138 53.968 56.100 0.010 0.000 0.862 123 R CB 1.091 31.392 30.300 0.000 0.000 1.144 123 R HN 0.552 nan 8.270 nan 0.000 0.447 124 P HA -0.096 nan 4.420 nan 0.000 0.258 124 P C -0.902 176.453 177.300 0.091 0.000 1.187 124 P CA 0.205 63.334 63.100 0.049 0.000 0.767 124 P CB 0.611 32.336 31.700 0.041 0.000 0.770 125 Q N 4.320 124.174 119.800 0.091 0.000 2.239 125 Q HA 0.012 4.352 4.340 -0.000 0.000 0.286 125 Q C -0.654 175.450 176.000 0.174 0.000 1.102 125 Q CA 0.134 56.011 55.803 0.124 0.000 0.936 125 Q CB -0.231 28.545 28.738 0.063 0.000 1.127 125 Q HN 0.483 nan 8.270 nan 0.000 0.380 126 F N 1.941 121.891 119.950 -0.001 0.000 2.440 126 F HA 0.551 5.078 4.527 -0.000 0.000 0.328 126 F C 0.311 176.111 175.800 -0.001 0.000 1.070 126 F CA -0.929 57.071 58.000 -0.001 0.000 1.011 126 F CB 0.675 39.674 39.000 -0.001 0.000 1.226 126 F HN 0.513 nan 8.300 nan 0.000 0.491 127 S N 1.747 117.171 115.700 -0.460 0.000 2.612 127 S HA 0.115 4.585 4.470 -0.000 0.000 0.253 127 S C 0.941 175.061 174.600 -0.800 0.000 1.346 127 S CA -0.060 57.853 58.200 -0.479 0.000 0.976 127 S CB 0.637 63.705 63.200 -0.221 0.000 0.949 127 S HN 0.858 nan 8.310 nan 0.000 0.584 128 K N 0.894 121.042 120.400 -0.420 0.000 1.972 128 K HA -0.004 4.316 4.320 -0.000 0.000 0.227 128 K C 0.969 177.386 176.600 -0.306 0.000 1.046 128 K CA 1.244 57.340 56.287 -0.319 0.000 1.013 128 K CB -0.475 31.928 32.500 -0.163 0.000 0.741 128 K HN 0.426 nan 8.250 nan 0.000 0.446 129 R N 0.000 120.405 120.500 -0.159 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.077 56.100 -0.039 0.000 0.921 129 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535