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 2ai8_1_C DATA FIRST_RESID 1 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRLKA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.619 174.600 0.032 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.211 63.200 0.018 0.000 0.593 2 V N 2.537 122.467 119.914 0.027 0.000 2.427 2 V HA 0.530 4.667 4.120 0.029 0.000 0.286 2 V C -0.414 175.686 176.094 0.010 0.000 1.034 2 V CA -0.518 61.798 62.300 0.026 0.000 0.893 2 V CB 1.026 32.868 31.823 0.032 0.000 0.982 2 V HN 0.665 nan 8.190 nan 0.000 0.452 3 L N 3.653 124.876 121.223 0.001 0.000 2.344 3 L HA 0.561 4.918 4.340 0.029 0.000 0.272 3 L C 0.118 176.978 176.870 -0.017 0.000 1.035 3 L CA -0.582 54.249 54.840 -0.014 0.000 0.807 3 L CB 1.308 43.350 42.059 -0.028 0.000 1.237 3 L HN 0.593 nan 8.230 nan 0.000 0.442 4 Q N 0.908 120.692 119.800 -0.027 0.000 2.314 4 Q HA 0.317 4.674 4.340 0.029 0.000 0.258 4 Q C -1.151 174.824 176.000 -0.043 0.000 0.954 4 Q CA -0.409 55.370 55.803 -0.039 0.000 0.890 4 Q CB 1.459 30.164 28.738 -0.054 0.000 1.210 4 Q HN 0.436 nan 8.270 nan 0.000 0.410 5 V N 5.835 125.731 119.914 -0.031 0.000 2.407 5 V HA 0.231 4.368 4.120 0.029 0.000 0.278 5 V C 0.159 176.245 176.094 -0.014 0.000 1.037 5 V CA -0.571 61.731 62.300 0.004 0.000 0.900 5 V CB 1.078 32.949 31.823 0.080 0.000 0.983 5 V HN 0.760 nan 8.190 nan 0.000 0.459 6 L N 5.551 126.778 121.223 0.007 0.000 2.461 6 L HA 0.332 4.689 4.340 0.029 0.000 0.272 6 L C 0.220 177.210 176.870 0.199 0.000 1.197 6 L CA 0.146 54.995 54.840 0.016 0.000 0.836 6 L CB 0.022 42.099 42.059 0.030 0.000 1.105 6 L HN 0.652 nan 8.230 nan 0.000 0.477 7 H N 1.918 120.997 119.070 0.014 0.000 2.679 7 H HA 0.451 5.027 4.556 0.033 0.000 0.367 7 H C -0.169 175.168 175.328 0.014 0.000 1.162 7 H CA -1.226 54.834 56.048 0.020 0.000 1.181 7 H CB 2.214 31.987 29.762 0.019 0.000 1.693 7 H HN 0.518 nan 8.280 nan 0.000 0.538 8 I N 0.753 121.400 120.570 0.128 0.000 2.892 8 I HA 0.114 4.302 4.170 0.029 0.000 0.287 8 I C -1.898 174.256 176.117 0.062 0.000 1.205 8 I CA -1.709 59.625 61.300 0.057 0.000 1.409 8 I CB 0.481 38.481 38.000 -0.000 0.000 1.367 8 I HN 0.468 nan 8.210 nan 0.000 0.597 9 P HA 0.081 nan 4.420 nan 0.000 0.243 9 P C -0.400 176.911 177.300 0.018 0.000 1.672 9 P CA -0.085 63.024 63.100 0.015 0.000 1.000 9 P CB -0.159 31.543 31.700 0.003 0.000 1.562 10 D N 1.624 122.044 120.400 0.034 0.000 2.472 10 D HA -0.056 4.602 4.640 0.029 0.000 0.248 10 D C 1.117 177.431 176.300 0.022 0.000 1.174 10 D CA 0.342 54.359 54.000 0.028 0.000 0.883 10 D CB 0.838 41.660 40.800 0.037 0.000 1.149 10 D HN 0.022 nan 8.370 nan 0.000 0.488 11 E N 3.470 123.675 120.200 0.008 0.000 2.409 11 E HA -0.129 4.238 4.350 0.029 0.000 0.198 11 E C 1.647 178.244 176.600 -0.004 0.000 1.024 11 E CA 0.409 56.807 56.400 -0.003 0.000 0.861 11 E CB 0.103 29.794 29.700 -0.015 0.000 0.788 11 E HN 0.533 nan 8.360 nan 0.000 0.521 12 R N -0.009 120.500 120.500 0.015 0.000 2.237 12 R HA 0.020 4.378 4.340 0.029 0.000 0.219 12 R C 2.164 178.518 176.300 0.089 0.000 1.080 12 R CA 0.387 56.505 56.100 0.030 0.000 0.995 12 R CB -0.111 30.245 30.300 0.093 0.000 0.875 12 R HN 0.145 nan 8.270 nan 0.000 0.462 13 L N 0.261 121.531 121.223 0.079 0.000 2.465 13 L HA -0.041 4.316 4.340 0.029 0.000 0.224 13 L C 1.675 178.593 176.870 0.080 0.000 1.145 13 L CA 0.593 55.494 54.840 0.103 0.000 0.834 13 L CB 0.010 42.124 42.059 0.092 0.000 0.944 13 L HN 0.037 nan 8.230 nan 0.000 0.451 14 R N 0.064 120.581 120.500 0.029 0.000 2.334 14 R HA 0.156 4.514 4.340 0.029 0.000 0.216 14 R C 0.181 176.469 176.300 -0.021 0.000 0.905 14 R CA 0.050 56.151 56.100 0.002 0.000 1.064 14 R CB -0.091 30.198 30.300 -0.019 0.000 1.046 14 R HN 0.272 nan 8.270 nan 0.000 0.508 15 K N 1.077 121.447 120.400 -0.049 0.000 2.326 15 K HA 0.186 4.524 4.320 0.029 0.000 0.275 15 K C -0.182 176.400 176.600 -0.029 0.000 1.018 15 K CA -0.149 56.058 56.287 -0.133 0.000 0.962 15 K CB 1.511 33.730 32.500 -0.469 0.000 0.953 15 K HN -0.248 nan 8.250 nan 0.000 0.475 16 V N 2.934 122.829 119.914 -0.032 0.000 2.406 16 V HA 0.186 4.323 4.120 0.029 0.000 0.272 16 V C 0.344 176.464 176.094 0.044 0.000 1.043 16 V CA -0.738 61.571 62.300 0.016 0.000 0.915 16 V CB 0.970 32.793 31.823 -0.000 0.000 0.988 16 V HN 0.887 nan 8.190 nan 0.000 0.466 17 A N 5.928 128.800 122.820 0.086 0.000 2.462 17 A HA 0.433 4.771 4.320 0.029 0.000 0.243 17 A C 0.419 178.039 177.584 0.059 0.000 1.076 17 A CA -0.358 51.740 52.037 0.101 0.000 0.773 17 A CB 0.157 19.212 19.000 0.092 0.000 1.010 17 A HN 0.936 nan 8.150 nan 0.000 0.493 18 K N 1.874 122.309 120.400 0.059 0.000 2.087 18 K HA 0.593 4.930 4.320 0.029 0.000 0.255 18 K C -3.005 173.612 176.600 0.030 0.000 0.988 18 K CA -1.791 54.518 56.287 0.036 0.000 0.915 18 K CB 0.486 33.007 32.500 0.034 0.000 1.043 18 K HN 0.277 nan 8.250 nan 0.000 0.457 19 P HA -0.006 nan 4.420 nan 0.000 0.271 19 P C -0.717 176.593 177.300 0.017 0.000 1.218 19 P CA -0.527 62.583 63.100 0.016 0.000 0.780 19 P CB 0.667 32.374 31.700 0.011 0.000 0.901 20 V N 3.581 123.504 119.914 0.016 0.000 2.521 20 V HA -0.027 4.110 4.120 0.029 0.000 0.286 20 V C 1.574 177.678 176.094 0.016 0.000 1.034 20 V CA 0.648 62.958 62.300 0.017 0.000 1.045 20 V CB 0.141 31.975 31.823 0.019 0.000 0.974 20 V HN 0.629 nan 8.190 nan 0.000 0.480 21 E N 3.113 123.323 120.200 0.016 0.000 2.076 21 E HA -0.026 4.341 4.350 0.029 0.000 0.190 21 E C 0.681 177.291 176.600 0.016 0.000 0.979 21 E CA 0.690 57.099 56.400 0.014 0.000 0.807 21 E CB 0.497 30.204 29.700 0.013 0.000 0.761 21 E HN 0.786 nan 8.360 nan 0.000 0.454 22 E N 0.428 120.638 120.200 0.017 0.000 2.291 22 E HA 0.197 4.564 4.350 0.029 0.000 0.276 22 E C -1.476 175.137 176.600 0.023 0.000 0.896 22 E CA -0.379 56.033 56.400 0.020 0.000 0.774 22 E CB 2.060 31.770 29.700 0.017 0.000 1.227 22 E HN -0.183 nan 8.360 nan 0.000 0.413 23 V N 5.652 125.583 119.914 0.028 0.000 2.326 23 V HA 0.132 4.269 4.120 0.029 0.000 0.249 23 V C 0.027 176.139 176.094 0.030 0.000 1.114 23 V CA -0.228 62.092 62.300 0.033 0.000 1.028 23 V CB -1.020 30.830 31.823 0.044 0.000 1.170 23 V HN 0.574 nan 8.190 nan 0.000 0.494 24 N N 4.189 122.904 118.700 0.026 0.000 2.989 24 N HA 0.608 5.365 4.740 0.029 0.000 0.338 24 N C 1.119 176.643 175.510 0.023 0.000 1.369 24 N CA -0.274 52.790 53.050 0.023 0.000 0.794 24 N CB 0.843 39.341 38.487 0.018 0.000 1.359 24 N HN 0.206 nan 8.380 nan 0.000 0.609 25 A N -0.660 122.172 122.820 0.020 0.000 1.940 25 A HA -0.211 4.127 4.320 0.029 0.000 0.219 25 A C 1.912 179.508 177.584 0.020 0.000 1.176 25 A CA 1.850 53.899 52.037 0.020 0.000 0.631 25 A CB -1.103 17.907 19.000 0.017 0.000 0.814 25 A HN 0.853 nan 8.150 nan 0.000 0.446 26 E N -0.295 119.915 120.200 0.017 0.000 2.051 26 E HA -0.174 4.194 4.350 0.029 0.000 0.192 26 E C 1.784 178.393 176.600 0.016 0.000 0.991 26 E CA 1.331 57.740 56.400 0.014 0.000 0.799 26 E CB -0.135 29.572 29.700 0.011 0.000 0.748 26 E HN 0.488 nan 8.360 nan 0.000 0.449 27 I N 1.337 121.918 120.570 0.018 0.000 2.315 27 I HA -0.239 3.949 4.170 0.029 0.000 0.248 27 I C 2.370 178.504 176.117 0.029 0.000 1.117 27 I CA 1.348 62.659 61.300 0.019 0.000 1.404 27 I CB -1.222 36.792 38.000 0.023 0.000 1.071 27 I HN 0.275 nan 8.210 nan 0.000 0.419 28 Q N 0.010 119.832 119.800 0.036 0.000 2.167 28 Q HA -0.195 4.162 4.340 0.029 0.000 0.202 28 Q C 2.340 178.371 176.000 0.052 0.000 0.970 28 Q CA 1.145 56.977 55.803 0.049 0.000 0.855 28 Q CB -0.195 28.570 28.738 0.045 0.000 0.911 28 Q HN 0.430 nan 8.270 nan 0.000 0.438 29 R N 0.907 121.430 120.500 0.037 0.000 2.075 29 R HA -0.109 4.248 4.340 0.029 0.000 0.232 29 R C 2.060 178.381 176.300 0.035 0.000 1.126 29 R CA 1.038 57.160 56.100 0.036 0.000 0.963 29 R CB -0.122 30.193 30.300 0.024 0.000 0.858 29 R HN 0.226 nan 8.270 nan 0.000 0.435 30 I N 0.377 120.959 120.570 0.020 0.000 2.226 30 I HA -0.262 3.926 4.170 0.029 0.000 0.245 30 I C 2.257 178.376 176.117 0.003 0.000 1.100 30 I CA 1.009 62.310 61.300 0.002 0.000 1.374 30 I CB -0.169 37.823 38.000 -0.014 0.000 1.057 30 I HN 0.048 nan 8.210 nan 0.000 0.413 31 V N 0.894 120.824 119.914 0.026 0.000 2.287 31 V HA -0.308 3.829 4.120 0.029 0.000 0.248 31 V C 2.059 178.239 176.094 0.143 0.000 1.053 31 V CA 2.083 64.408 62.300 0.042 0.000 1.027 31 V CB -0.656 31.229 31.823 0.103 0.000 0.646 31 V HN 0.411 nan 8.190 nan 0.000 0.447 32 D N -0.155 120.346 120.400 0.169 0.000 2.144 32 D HA -0.143 4.515 4.640 0.029 0.000 0.200 32 D C 1.892 178.296 176.300 0.173 0.000 0.978 32 D CA 1.273 55.403 54.000 0.215 0.000 0.833 32 D CB -0.351 40.526 40.800 0.129 0.000 0.961 32 D HN 0.416 nan 8.370 nan 0.000 0.470 33 D N -0.141 120.313 120.400 0.090 0.000 2.178 33 D HA -0.046 4.611 4.640 0.029 0.000 0.202 33 D C 2.137 178.457 176.300 0.034 0.000 0.974 33 D CA 0.465 54.501 54.000 0.059 0.000 0.841 33 D CB -0.156 40.659 40.800 0.025 0.000 0.953 33 D HN 0.241 nan 8.370 nan 0.000 0.478 34 M N -0.655 118.934 119.600 -0.017 0.000 2.175 34 M HA -0.114 4.384 4.480 0.029 0.000 0.264 34 M C 1.796 178.012 176.300 -0.141 0.000 1.063 34 M CA 1.001 56.231 55.300 -0.117 0.000 1.119 34 M CB -0.158 32.314 32.600 -0.213 0.000 1.377 34 M HN -0.058 nan 8.290 nan 0.000 0.415 35 F N 0.766 120.684 119.950 -0.054 0.000 2.146 35 F HA -0.174 4.371 4.527 0.029 0.000 0.298 35 F C 2.442 178.235 175.800 -0.012 0.000 1.096 35 F CA 1.464 59.400 58.000 -0.107 0.000 1.275 35 F CB -0.538 38.472 39.000 0.017 0.000 1.008 35 F HN 0.171 nan 8.300 nan 0.000 0.480 36 E N -0.540 119.824 120.200 0.273 0.000 2.085 36 E HA -0.195 4.172 4.350 0.029 0.000 0.194 36 E C 2.113 178.803 176.600 0.151 0.000 0.994 36 E CA 1.898 58.436 56.400 0.230 0.000 0.801 36 E CB -0.189 29.599 29.700 0.146 0.000 0.743 36 E HN 0.336 nan 8.360 nan 0.000 0.453 37 T N 1.196 115.792 114.554 0.070 0.000 2.737 37 T HA -0.176 4.191 4.350 0.029 0.000 0.265 37 T C 1.829 176.535 174.700 0.010 0.000 1.038 37 T CA 1.253 63.371 62.100 0.029 0.000 1.144 37 T CB -0.180 68.681 68.868 -0.012 0.000 0.866 37 T HN 0.199 nan 8.240 nan 0.000 0.434 38 M N -0.049 119.513 119.600 -0.063 0.000 2.080 38 M HA -0.174 4.323 4.480 0.029 0.000 0.260 38 M C 1.949 178.214 176.300 -0.059 0.000 1.068 38 M CA 1.884 57.106 55.300 -0.130 0.000 1.109 38 M CB -0.279 32.143 32.600 -0.296 0.000 1.342 38 M HN 0.245 nan 8.290 nan 0.000 0.405 39 Y N 0.165 120.513 120.300 0.080 0.000 2.181 39 Y HA -0.087 4.481 4.550 0.029 0.000 0.288 39 Y C 2.692 178.617 175.900 0.043 0.000 1.146 39 Y CA 1.383 59.522 58.100 0.066 0.000 1.164 39 Y CB -1.317 37.187 38.460 0.073 0.000 0.982 39 Y HN 0.380 nan 8.280 nan 0.000 0.515 40 A N -0.039 122.899 122.820 0.197 0.000 1.933 40 A HA -0.143 4.194 4.320 0.029 0.000 0.218 40 A C 1.845 179.481 177.584 0.087 0.000 1.175 40 A CA 1.743 53.851 52.037 0.119 0.000 0.628 40 A CB -0.339 18.716 19.000 0.091 0.000 0.814 40 A HN 0.306 nan 8.150 nan 0.000 0.444 41 E N -0.450 119.794 120.200 0.074 0.000 2.465 41 E HA 0.090 4.457 4.350 0.029 0.000 0.191 41 E C -0.379 176.253 176.600 0.053 0.000 1.053 41 E CA 0.209 56.643 56.400 0.056 0.000 0.869 41 E CB -0.185 29.542 29.700 0.045 0.000 0.977 41 E HN 0.704 nan 8.360 nan 0.000 0.483 42 E N -0.279 119.965 120.200 0.074 0.000 2.513 42 E HA -0.166 4.201 4.350 0.029 0.000 0.257 42 E C 0.349 176.973 176.600 0.040 0.000 1.098 42 E CA 0.490 56.934 56.400 0.072 0.000 0.752 42 E CB -1.461 28.272 29.700 0.055 0.000 1.324 42 E HN 0.287 nan 8.360 nan 0.000 0.403 43 G N 0.226 109.034 108.800 0.013 0.000 2.491 43 G HA2 0.581 4.559 3.960 0.029 0.000 0.327 43 G HA3 0.581 4.559 3.960 0.029 0.000 0.327 43 G C 0.774 175.647 174.900 -0.045 0.000 1.189 43 G CA -0.359 44.725 45.100 -0.026 0.000 0.956 43 G HN 0.251 nan 8.290 nan 0.000 0.491 44 I N -2.194 118.338 120.570 -0.064 0.000 4.018 44 I HA 0.536 4.723 4.170 0.029 0.000 0.337 44 I C 0.653 176.720 176.117 -0.084 0.000 1.327 44 I CA -0.228 61.039 61.300 -0.055 0.000 1.100 44 I CB 0.485 38.459 38.000 -0.043 0.000 1.025 44 I HN 0.523 nan 8.210 nan 0.000 0.396 45 G N 1.355 110.087 108.800 -0.114 0.000 2.673 45 G HA2 0.644 4.622 3.960 0.029 0.000 0.292 45 G HA3 0.644 4.622 3.960 0.029 0.000 0.292 45 G C -2.267 172.564 174.900 -0.115 0.000 1.450 45 G CA -0.561 44.470 45.100 -0.115 0.000 0.837 45 G HN 0.061 nan 8.290 nan 0.000 0.505 46 L N 0.222 121.368 121.223 -0.128 0.000 2.592 46 L HA 0.824 5.181 4.340 0.029 0.000 0.258 46 L C -0.456 176.340 176.870 -0.124 0.000 0.926 46 L CA -0.337 54.424 54.840 -0.132 0.000 0.885 46 L CB 1.912 43.859 42.059 -0.186 0.000 1.380 46 L HN 1.302 nan 8.230 nan 0.000 0.415 47 A N 2.946 125.695 122.820 -0.119 0.000 2.340 47 A HA 0.794 5.132 4.320 0.029 0.000 0.331 47 A C 0.962 178.470 177.584 -0.127 0.000 1.140 47 A CA -0.003 51.985 52.037 -0.082 0.000 0.801 47 A CB 1.442 20.449 19.000 0.012 0.000 1.234 47 A HN 1.329 nan 8.150 nan 0.000 0.469 48 A N 1.430 124.188 122.820 -0.103 0.000 1.948 48 A HA -0.114 4.223 4.320 0.029 0.000 0.220 48 A C 2.026 179.504 177.584 -0.177 0.000 1.177 48 A CA 2.781 54.740 52.037 -0.131 0.000 0.636 48 A CB -1.312 17.624 19.000 -0.107 0.000 0.815 48 A HN 0.883 nan 8.150 nan 0.000 0.449 49 T N 0.208 114.685 114.554 -0.129 0.000 2.737 49 T HA -0.248 4.119 4.350 0.029 0.000 0.269 49 T C 1.885 176.517 174.700 -0.114 0.000 1.040 49 T CA 1.865 63.903 62.100 -0.104 0.000 1.142 49 T CB -0.349 68.567 68.868 0.081 0.000 0.861 49 T HN 0.689 nan 8.240 nan 0.000 0.456 50 Q N 0.482 120.186 119.800 -0.160 0.000 2.291 50 Q HA -0.023 4.334 4.340 0.029 0.000 0.205 50 Q C 1.980 177.919 176.000 -0.101 0.000 0.970 50 Q CA 0.978 56.690 55.803 -0.152 0.000 0.876 50 Q CB -0.127 28.465 28.738 -0.243 0.000 0.935 50 Q HN 0.602 nan 8.270 nan 0.000 0.455 51 V N -3.169 116.669 119.914 -0.127 0.000 3.121 51 V HA 0.220 4.358 4.120 0.029 0.000 0.344 51 V C -0.241 175.774 176.094 -0.132 0.000 1.390 51 V CA 0.097 62.334 62.300 -0.106 0.000 1.177 51 V CB 0.128 31.892 31.823 -0.097 0.000 1.163 51 V HN 0.157 nan 8.190 nan 0.000 0.484 52 D N 0.475 120.767 120.400 -0.181 0.000 2.870 52 D HA -0.203 4.455 4.640 0.029 0.000 0.228 52 D C -0.282 175.758 176.300 -0.435 0.000 1.147 52 D CA 0.982 54.837 54.000 -0.242 0.000 0.757 52 D CB -1.342 39.431 40.800 -0.044 0.000 1.091 52 D HN 0.698 nan 8.370 nan 0.000 0.429 53 I N 1.393 121.643 120.570 -0.533 0.000 2.420 53 I HA 0.143 4.330 4.170 0.029 0.000 0.282 53 I C 0.239 176.055 176.117 -0.500 0.000 1.019 53 I CA -0.762 60.310 61.300 -0.381 0.000 1.130 53 I CB 1.333 39.221 38.000 -0.187 0.000 1.262 53 I HN 0.022 nan 8.210 nan 0.000 0.454 54 H N 6.464 125.530 119.070 -0.007 0.000 2.680 54 H HA 0.371 4.944 4.556 0.028 0.000 0.224 54 H C -0.463 174.864 175.328 -0.000 0.000 1.866 54 H CA 0.000 56.047 56.048 -0.003 0.000 1.302 54 H CB 0.140 29.901 29.762 -0.001 0.000 1.709 54 H HN 0.565 nan 8.280 nan 0.000 0.537 55 Q N 0.645 120.458 119.800 0.021 0.000 2.423 55 Q HA 0.372 4.730 4.340 0.029 0.000 0.278 55 Q C -0.006 176.002 176.000 0.014 0.000 1.097 55 Q CA -1.023 54.794 55.803 0.022 0.000 0.809 55 Q CB 2.624 31.365 28.738 0.005 0.000 1.391 55 Q HN 0.388 nan 8.270 nan 0.000 0.428 56 R N 1.690 122.202 120.500 0.020 0.000 3.247 56 R HA 0.258 4.615 4.340 0.029 0.000 0.212 56 R C -0.500 175.806 176.300 0.010 0.000 1.604 56 R CA 0.378 56.490 56.100 0.019 0.000 1.279 56 R CB -0.685 29.628 30.300 0.020 0.000 1.277 56 R HN 0.350 nan 8.270 nan 0.000 0.669 57 I N 3.008 123.576 120.570 -0.004 0.000 2.466 57 I HA 0.424 4.612 4.170 0.029 0.000 0.289 57 I C -0.260 175.834 176.117 -0.039 0.000 1.026 57 I CA -0.726 60.564 61.300 -0.018 0.000 1.078 57 I CB 1.927 39.907 38.000 -0.034 0.000 1.249 57 I HN 0.245 nan 8.210 nan 0.000 0.429 58 I N 6.438 126.984 120.570 -0.040 0.000 2.582 58 I HA 0.506 4.694 4.170 0.029 0.000 0.292 58 I C -0.726 175.306 176.117 -0.142 0.000 1.066 58 I CA -1.039 60.221 61.300 -0.067 0.000 1.053 58 I CB 2.504 40.502 38.000 -0.002 0.000 1.241 58 I HN 0.281 nan 8.210 nan 0.000 0.421 59 V N 4.417 124.162 119.914 -0.282 0.000 2.680 59 V HA 0.738 4.876 4.120 0.029 0.000 0.309 59 V C -0.689 175.205 176.094 -0.332 0.000 1.052 59 V CA -0.478 61.493 62.300 -0.548 0.000 0.908 59 V CB 2.012 33.025 31.823 -1.350 0.000 1.001 59 V HN 0.606 nan 8.190 nan 0.000 0.431 60 I N 2.533 123.030 120.570 -0.121 0.000 2.894 60 I HA 0.655 4.842 4.170 0.029 0.000 0.302 60 I C -1.716 174.492 176.117 0.151 0.000 1.188 60 I CA -0.254 61.048 61.300 0.003 0.000 1.014 60 I CB 2.637 40.656 38.000 0.031 0.000 1.242 60 I HN 0.781 nan 8.210 nan 0.000 0.430 61 D N 3.530 123.986 120.400 0.094 0.000 2.354 61 D HA 0.224 4.881 4.640 0.029 0.000 0.230 61 D C -0.194 176.159 176.300 0.087 0.000 1.361 61 D CA -0.232 53.852 54.000 0.139 0.000 0.992 61 D CB 1.889 42.829 40.800 0.233 0.000 1.409 61 D HN 0.299 nan 8.370 nan 0.000 0.573 62 V N 1.510 121.464 119.914 0.066 0.000 3.542 62 V HA 0.306 4.443 4.120 0.029 0.000 0.296 62 V C 0.852 176.971 176.094 0.042 0.000 1.364 62 V CA 0.185 62.509 62.300 0.040 0.000 1.118 62 V CB -0.518 31.318 31.823 0.022 0.000 0.972 62 V HN 0.444 nan 8.190 nan 0.000 0.430 63 S N 0.226 115.961 115.700 0.059 0.000 2.585 63 S HA 0.257 4.744 4.470 0.029 0.000 0.273 63 S C 0.838 175.462 174.600 0.041 0.000 1.339 63 S CA 0.156 58.383 58.200 0.044 0.000 1.028 63 S CB 1.169 64.395 63.200 0.044 0.000 0.906 63 S HN 0.566 nan 8.310 nan 0.000 0.528 64 E N 2.015 122.230 120.200 0.024 0.000 2.106 64 E HA -0.147 4.220 4.350 0.029 0.000 0.192 64 E C 1.397 178.006 176.600 0.015 0.000 0.984 64 E CA 1.277 57.687 56.400 0.017 0.000 0.806 64 E CB -0.380 29.325 29.700 0.008 0.000 0.750 64 E HN 0.792 nan 8.360 nan 0.000 0.458 65 N N 0.484 119.189 118.700 0.009 0.000 2.461 65 N HA 0.041 4.798 4.740 0.029 0.000 0.188 65 N C -0.481 175.022 175.510 -0.011 0.000 1.134 65 N CA -0.157 52.889 53.050 -0.007 0.000 0.878 65 N CB 0.252 38.729 38.487 -0.017 0.000 0.972 65 N HN -0.004 nan 8.380 nan 0.000 0.456 66 R N 1.103 121.621 120.500 0.031 0.000 3.422 66 R HA -0.122 4.235 4.340 0.029 0.000 0.267 66 R C -1.112 175.177 176.300 -0.019 0.000 1.074 66 R CA 1.036 57.181 56.100 0.075 0.000 0.718 66 R CB -2.161 28.163 30.300 0.041 0.000 1.157 66 R HN 0.523 nan 8.270 nan 0.000 0.440 67 D N -0.890 119.508 120.400 -0.003 0.000 2.837 67 D HA 0.113 4.770 4.640 0.029 0.000 0.340 67 D C -0.243 176.045 176.300 -0.020 0.000 1.451 67 D CA -0.334 53.634 54.000 -0.053 0.000 0.798 67 D CB 0.358 41.111 40.800 -0.079 0.000 1.169 67 D HN 0.395 nan 8.370 nan 0.000 0.449 68 E N 1.077 121.299 120.200 0.037 0.000 2.675 68 E HA 0.250 4.617 4.350 0.029 0.000 0.236 68 E C -0.649 175.983 176.600 0.054 0.000 1.059 68 E CA -0.583 55.830 56.400 0.023 0.000 0.775 68 E CB 0.689 30.407 29.700 0.031 0.000 1.356 68 E HN 0.024 nan 8.360 nan 0.000 0.403 69 R N 2.457 122.940 120.500 -0.027 0.000 2.347 69 R HA 0.282 4.639 4.340 0.029 0.000 0.304 69 R C -0.530 175.837 176.300 0.112 0.000 1.072 69 R CA -0.458 55.613 56.100 -0.048 0.000 0.980 69 R CB 0.692 30.645 30.300 -0.580 0.000 0.986 69 R HN 0.269 nan 8.270 nan 0.000 0.448 70 L N 3.693 125.100 121.223 0.305 0.000 2.356 70 L HA 0.410 4.767 4.340 0.029 0.000 0.277 70 L C -1.137 175.899 176.870 0.277 0.000 0.996 70 L CA -0.658 54.304 54.840 0.203 0.000 0.822 70 L CB 2.154 44.297 42.059 0.141 0.000 1.256 70 L HN 0.294 nan 8.230 nan 0.000 0.413 71 V N 6.478 126.516 119.914 0.206 0.000 2.448 71 V HA 0.494 4.632 4.120 0.029 0.000 0.295 71 V C -0.361 175.882 176.094 0.249 0.000 1.025 71 V CA -0.485 61.931 62.300 0.193 0.000 0.859 71 V CB 1.727 33.671 31.823 0.201 0.000 0.988 71 V HN 0.596 nan 8.190 nan 0.000 0.431 72 L N 6.523 127.851 121.223 0.175 0.000 2.353 72 L HA 0.595 4.952 4.340 0.029 0.000 0.270 72 L C -0.737 176.188 176.870 0.092 0.000 1.003 72 L CA -0.159 54.787 54.840 0.176 0.000 0.862 72 L CB 1.465 43.595 42.059 0.118 0.000 1.221 72 L HN 0.482 nan 8.230 nan 0.000 0.430 73 I N 3.736 124.365 120.570 0.098 0.000 2.377 73 I HA 0.304 4.491 4.170 0.029 0.000 0.293 73 I C -0.055 176.075 176.117 0.022 0.000 0.987 73 I CA -0.617 60.716 61.300 0.054 0.000 1.185 73 I CB 1.447 39.488 38.000 0.068 0.000 1.341 73 I HN 0.604 nan 8.210 nan 0.000 0.455 74 N N 3.959 122.666 118.700 0.010 0.000 2.714 74 N HA -0.124 4.634 4.740 0.029 0.000 0.253 74 N C -2.365 173.127 175.510 -0.029 0.000 1.024 74 N CA 0.263 53.310 53.050 -0.004 0.000 0.726 74 N CB -1.329 37.155 38.487 -0.004 0.000 0.908 74 N HN 0.411 nan 8.380 nan 0.000 0.542 75 P HA 0.092 nan 4.420 nan 0.000 0.271 75 P C -0.177 177.094 177.300 -0.047 0.000 1.216 75 P CA 0.463 63.529 63.100 -0.057 0.000 0.776 75 P CB 1.080 32.763 31.700 -0.027 0.000 0.881 76 E N 2.253 122.412 120.200 -0.068 0.000 2.224 76 E HA 0.323 4.690 4.350 0.029 0.000 0.265 76 E C -1.301 175.272 176.600 -0.046 0.000 0.878 76 E CA -1.076 55.295 56.400 -0.048 0.000 0.759 76 E CB 1.354 31.023 29.700 -0.052 0.000 1.164 76 E HN 0.242 nan 8.360 nan 0.000 0.414 77 L N 6.135 127.343 121.223 -0.026 0.000 2.315 77 L HA 0.207 4.564 4.340 0.029 0.000 0.283 77 L C 0.011 176.869 176.870 -0.019 0.000 1.089 77 L CA 0.371 55.200 54.840 -0.019 0.000 0.833 77 L CB 0.523 42.579 42.059 -0.005 0.000 1.170 77 L HN 0.824 nan 8.230 nan 0.000 0.442 78 L N 3.198 124.407 121.223 -0.022 0.000 2.253 78 L HA 0.329 4.686 4.340 0.029 0.000 0.205 78 L C 0.645 177.509 176.870 -0.010 0.000 1.078 78 L CA 0.302 55.130 54.840 -0.019 0.000 0.805 78 L CB 0.067 42.112 42.059 -0.023 0.000 0.963 78 L HN 0.733 nan 8.230 nan 0.000 0.459 79 E N 0.264 120.460 120.200 -0.007 0.000 2.401 79 E HA 0.364 4.731 4.350 0.029 0.000 0.280 79 E C -1.646 174.955 176.600 0.000 0.000 1.039 79 E CA -0.764 55.635 56.400 -0.002 0.000 0.814 79 E CB 1.970 31.669 29.700 -0.001 0.000 1.275 79 E HN 0.088 nan 8.360 nan 0.000 0.448 80 K N 0.312 120.714 120.400 0.002 0.000 2.556 80 K HA 0.757 5.094 4.320 0.029 0.000 0.274 80 K C -1.564 175.038 176.600 0.003 0.000 0.966 80 K CA -0.767 55.522 56.287 0.004 0.000 0.865 80 K CB 1.976 34.479 32.500 0.005 0.000 1.444 80 K HN 0.515 nan 8.250 nan 0.000 0.433 81 S N -0.362 115.340 115.700 0.003 0.000 2.565 81 S HA 0.780 5.268 4.470 0.029 0.000 0.269 81 S C 0.130 174.731 174.600 0.000 0.000 1.153 81 S CA -0.252 57.950 58.200 0.002 0.000 0.835 81 S CB 1.032 64.233 63.200 0.002 0.000 1.122 81 S HN 1.754 nan 8.310 nan 0.000 0.462 82 G N 1.219 110.019 108.800 0.000 0.000 2.804 82 G HA2 0.157 4.135 3.960 0.029 0.000 0.230 82 G HA3 0.157 4.135 3.960 0.029 0.000 0.230 82 G C -1.190 173.707 174.900 -0.005 0.000 1.386 82 G CA 0.206 45.304 45.100 -0.002 0.000 0.875 82 G HN 1.200 nan 8.290 nan 0.000 0.557 83 E N -1.266 118.929 120.200 -0.007 0.000 2.367 83 E HA 0.824 5.191 4.350 0.029 0.000 0.273 83 E C 0.061 176.650 176.600 -0.018 0.000 0.903 83 E CA -0.137 56.255 56.400 -0.013 0.000 0.764 83 E CB 2.324 32.019 29.700 -0.009 0.000 1.252 83 E HN 0.834 nan 8.360 nan 0.000 0.446 84 T N -0.290 114.247 114.554 -0.028 0.000 2.693 84 T HA 0.827 5.194 4.350 0.029 0.000 0.304 84 T C -1.577 173.094 174.700 -0.047 0.000 1.471 84 T CA -0.243 61.838 62.100 -0.032 0.000 0.993 84 T CB 1.498 70.349 68.868 -0.029 0.000 1.554 84 T HN 0.829 nan 8.240 nan 0.000 0.496 85 G N 1.033 109.803 108.800 -0.049 0.000 2.633 85 G HA2 0.575 4.552 3.960 0.029 0.000 0.299 85 G HA3 0.575 4.552 3.960 0.029 0.000 0.299 85 G C -1.492 173.371 174.900 -0.060 0.000 1.501 85 G CA -0.238 44.824 45.100 -0.065 0.000 0.887 85 G HN 1.098 nan 8.290 nan 0.000 0.561 86 I N -2.385 118.138 120.570 -0.077 0.000 3.174 86 I HA 0.700 4.887 4.170 0.029 0.000 0.313 86 I C -0.505 175.550 176.117 -0.104 0.000 1.155 86 I CA -1.408 59.846 61.300 -0.076 0.000 0.977 86 I CB 2.442 40.398 38.000 -0.074 0.000 1.248 86 I HN 0.402 nan 8.210 nan 0.000 0.453 87 E N 2.573 122.713 120.200 -0.100 0.000 2.029 87 E HA 0.180 4.548 4.350 0.029 0.000 0.276 87 E C -0.886 175.594 176.600 -0.199 0.000 1.163 87 E CA -0.116 56.206 56.400 -0.130 0.000 0.909 87 E CB 0.454 30.103 29.700 -0.086 0.000 1.046 87 E HN 0.462 nan 8.360 nan 0.000 0.406 88 E N 1.433 121.437 120.200 -0.327 0.000 2.319 88 E HA 0.428 4.795 4.350 0.029 0.000 0.268 88 E C 0.196 176.414 176.600 -0.636 0.000 1.050 88 E CA -0.528 55.608 56.400 -0.440 0.000 0.878 88 E CB 1.375 30.797 29.700 -0.463 0.000 1.066 88 E HN 0.487 nan 8.360 nan 0.000 0.406 89 G N -0.077 108.489 108.800 -0.389 0.000 2.816 89 G HA2 0.554 4.532 3.960 0.029 0.000 0.288 89 G HA3 0.554 4.532 3.960 0.029 0.000 0.288 89 G C -1.546 173.397 174.900 0.070 0.000 1.334 89 G CA -0.405 44.589 45.100 -0.178 0.000 0.978 89 G HN 0.602 nan 8.290 nan 0.000 0.493 90 C N 0.327 119.802 119.300 0.291 0.000 3.006 90 C HA 0.419 4.896 4.460 0.029 0.000 0.359 90 C C 1.327 176.445 174.990 0.213 0.000 1.103 90 C CA -0.638 58.612 59.018 0.386 0.000 1.286 90 C CB 0.265 28.417 27.740 0.686 0.000 1.694 90 C HN 0.733 nan 8.230 nan 0.000 0.511 91 L N 3.043 124.355 121.223 0.148 0.000 2.362 91 L HA -0.006 4.352 4.340 0.029 0.000 0.219 91 L C 2.098 178.994 176.870 0.043 0.000 1.134 91 L CA 1.208 56.091 54.840 0.071 0.000 0.807 91 L CB -0.185 41.909 42.059 0.058 0.000 0.927 91 L HN 0.773 nan 8.230 nan 0.000 0.447 92 S N -0.523 115.238 115.700 0.102 0.000 2.575 92 S HA 0.280 4.768 4.470 0.029 0.000 0.215 92 S C 0.928 175.519 174.600 -0.015 0.000 0.966 92 S CA 0.184 58.441 58.200 0.096 0.000 0.911 92 S CB 0.250 63.541 63.200 0.151 0.000 0.780 92 S HN 0.247 nan 8.310 nan 0.000 0.514 93 I N 2.148 122.715 120.570 -0.004 0.000 2.925 93 I HA 0.261 4.448 4.170 0.029 0.000 0.296 93 I C -2.947 173.158 176.117 -0.019 0.000 1.413 93 I CA -2.261 59.026 61.300 -0.022 0.000 0.932 93 I CB 1.143 39.153 38.000 0.018 0.000 1.873 93 I HN -0.215 nan 8.210 nan 0.000 0.619 94 P HA -0.103 nan 4.420 nan 0.000 0.259 94 P C 0.323 177.609 177.300 -0.024 0.000 1.155 94 P CA 0.875 63.898 63.100 -0.128 0.000 0.759 94 P CB 0.216 31.775 31.700 -0.235 0.000 0.753 95 E N -0.675 119.529 120.200 0.008 0.000 3.065 95 E HA -0.276 4.091 4.350 0.029 0.000 0.277 95 E C -0.166 176.465 176.600 0.052 0.000 1.008 95 E CA 0.730 57.146 56.400 0.026 0.000 0.864 95 E CB -0.726 28.984 29.700 0.017 0.000 1.439 95 E HN 0.520 nan 8.360 nan 0.000 0.445 96 Q N 0.271 120.128 119.800 0.096 0.000 2.312 96 Q HA 0.579 4.936 4.340 0.029 0.000 0.263 96 Q C -0.110 176.020 176.000 0.218 0.000 0.995 96 Q CA -0.212 55.682 55.803 0.151 0.000 0.853 96 Q CB 1.928 30.767 28.738 0.167 0.000 1.300 96 Q HN 0.123 nan 8.270 nan 0.000 0.448 97 R N 0.326 120.917 120.500 0.151 0.000 2.698 97 R HA 0.910 5.267 4.340 0.029 0.000 0.275 97 R C -1.307 175.021 176.300 0.046 0.000 1.001 97 R CA -0.776 55.341 56.100 0.029 0.000 0.896 97 R CB 2.364 32.640 30.300 -0.040 0.000 1.218 97 R HN 0.725 nan 8.270 nan 0.000 0.462 98 A N 2.247 125.021 122.820 -0.076 0.000 2.594 98 A HA 0.384 4.721 4.320 0.029 0.000 0.296 98 A C -1.655 175.881 177.584 -0.081 0.000 1.061 98 A CA -0.730 51.319 52.037 0.020 0.000 0.689 98 A CB 1.489 20.630 19.000 0.235 0.000 1.280 98 A HN 0.700 nan 8.150 nan 0.000 0.406 99 L N 2.490 123.695 121.223 -0.031 0.000 2.367 99 L HA 0.690 5.048 4.340 0.029 0.000 0.275 99 L C -0.412 176.441 176.870 -0.029 0.000 1.129 99 L CA -0.421 54.387 54.840 -0.053 0.000 0.839 99 L CB 0.969 43.009 42.059 -0.032 0.000 1.133 99 L HN 0.928 nan 8.230 nan 0.000 0.453 100 V N 2.258 122.121 119.914 -0.084 0.000 2.925 100 V HA 0.649 4.787 4.120 0.029 0.000 0.311 100 V C -2.679 173.301 176.094 -0.190 0.000 1.104 100 V CA -2.283 59.943 62.300 -0.122 0.000 0.954 100 V CB 1.416 33.124 31.823 -0.191 0.000 1.022 100 V HN 0.659 nan 8.190 nan 0.000 0.427 101 P HA 0.488 nan 4.420 nan 0.000 0.271 101 P C -0.791 176.375 177.300 -0.223 0.000 1.220 101 P CA -0.029 62.980 63.100 -0.151 0.000 0.768 101 P CB 0.415 32.080 31.700 -0.059 0.000 0.848 102 R N 1.595 122.016 120.500 -0.131 0.000 2.799 102 R HA 0.722 5.079 4.340 0.029 0.000 0.270 102 R C -0.729 175.540 176.300 -0.051 0.000 1.010 102 R CA -1.177 54.859 56.100 -0.106 0.000 0.916 102 R CB 1.578 31.818 30.300 -0.100 0.000 1.228 102 R HN 0.434 nan 8.270 nan 0.000 0.469 103 A N 0.562 123.364 122.820 -0.031 0.000 2.407 103 A HA 0.122 4.459 4.320 0.029 0.000 0.248 103 A C 1.138 178.712 177.584 -0.016 0.000 1.082 103 A CA -0.022 52.007 52.037 -0.014 0.000 0.785 103 A CB 0.366 19.364 19.000 -0.004 0.000 1.020 103 A HN 0.874 nan 8.150 nan 0.000 0.489 104 E N 0.974 121.167 120.200 -0.011 0.000 2.076 104 E HA -0.052 4.315 4.350 0.029 0.000 0.190 104 E C -0.048 176.549 176.600 -0.005 0.000 0.979 104 E CA 0.950 57.344 56.400 -0.010 0.000 0.807 104 E CB 0.030 29.725 29.700 -0.008 0.000 0.761 104 E HN 0.643 nan 8.360 nan 0.000 0.454 105 K N 0.452 120.851 120.400 -0.001 0.000 2.422 105 K HA 0.404 4.742 4.320 0.029 0.000 0.251 105 K C -1.134 175.470 176.600 0.005 0.000 0.933 105 K CA -0.782 55.507 56.287 0.003 0.000 0.798 105 K CB 2.861 35.364 32.500 0.005 0.000 1.238 105 K HN -0.010 nan 8.250 nan 0.000 0.428 106 V N -1.488 118.431 119.914 0.009 0.000 2.971 106 V HA 0.609 4.746 4.120 0.029 0.000 0.309 106 V C -1.268 174.832 176.094 0.010 0.000 1.130 106 V CA -0.968 61.337 62.300 0.008 0.000 0.964 106 V CB 1.980 33.809 31.823 0.010 0.000 1.029 106 V HN 0.779 nan 8.190 nan 0.000 0.427 107 K N 3.897 124.299 120.400 0.004 0.000 2.463 107 K HA 0.782 5.119 4.320 0.029 0.000 0.255 107 K C -1.028 175.563 176.600 -0.017 0.000 0.942 107 K CA -0.722 55.566 56.287 0.000 0.000 0.814 107 K CB 1.723 34.223 32.500 -0.000 0.000 1.122 107 K HN 0.983 nan 8.250 nan 0.000 0.425 108 I N -0.189 120.362 120.570 -0.031 0.000 3.002 108 I HA 0.639 4.826 4.170 0.029 0.000 0.310 108 I C -1.173 174.855 176.117 -0.149 0.000 1.087 108 I CA -1.271 59.986 61.300 -0.072 0.000 1.017 108 I CB 2.211 40.172 38.000 -0.065 0.000 1.226 108 I HN 0.542 nan 8.210 nan 0.000 0.443 109 R N 2.935 123.321 120.500 -0.190 0.000 2.599 109 R HA 0.904 5.262 4.340 0.029 0.000 0.295 109 R C -1.366 174.717 176.300 -0.362 0.000 0.963 109 R CA -0.353 55.575 56.100 -0.286 0.000 0.883 109 R CB 2.057 32.258 30.300 -0.164 0.000 1.171 109 R HN 1.069 nan 8.270 nan 0.000 0.450 110 A N 3.777 126.222 122.820 -0.625 0.000 2.536 110 A HA 0.513 4.850 4.320 0.029 0.000 0.293 110 A C -1.837 175.533 177.584 -0.357 0.000 1.119 110 A CA -0.824 50.938 52.037 -0.458 0.000 0.654 110 A CB 1.147 19.907 19.000 -0.401 0.000 1.291 110 A HN 0.565 nan 8.150 nan 0.000 0.439 111 L N 1.505 122.716 121.223 -0.020 0.000 2.309 111 L HA 0.464 4.821 4.340 0.029 0.000 0.282 111 L C -0.149 176.949 176.870 0.381 0.000 1.036 111 L CA -0.948 53.996 54.840 0.173 0.000 0.806 111 L CB 1.519 43.636 42.059 0.096 0.000 1.220 111 L HN 0.964 nan 8.230 nan 0.000 0.429 112 D N 1.166 121.814 120.400 0.414 0.000 2.478 112 D HA 0.073 4.730 4.640 0.029 0.000 0.274 112 D C 0.989 177.373 176.300 0.141 0.000 1.234 112 D CA -0.571 53.576 54.000 0.245 0.000 1.069 112 D CB 0.534 41.334 40.800 -0.000 0.000 1.113 112 D HN 0.382 nan 8.370 nan 0.000 0.571 113 R N -0.887 119.668 120.500 0.092 0.000 2.193 113 R HA -0.113 4.245 4.340 0.029 0.000 0.229 113 R C 0.262 176.601 176.300 0.065 0.000 1.110 113 R CA 1.239 57.391 56.100 0.087 0.000 0.988 113 R CB -0.087 30.265 30.300 0.086 0.000 0.871 113 R HN 0.427 nan 8.270 nan 0.000 0.458 114 D N -1.412 119.021 120.400 0.055 0.000 2.349 114 D HA 0.102 4.759 4.640 0.029 0.000 0.214 114 D C 0.872 177.205 176.300 0.055 0.000 1.063 114 D CA 0.913 54.940 54.000 0.045 0.000 0.847 114 D CB 0.953 41.772 40.800 0.031 0.000 0.933 114 D HN 0.476 nan 8.370 nan 0.000 0.513 115 G N 2.012 110.857 108.800 0.075 0.000 2.157 115 G HA2 -0.289 3.688 3.960 0.029 0.000 0.248 115 G HA3 -0.289 3.688 3.960 0.029 0.000 0.248 115 G C 0.394 175.345 174.900 0.086 0.000 0.979 115 G CA 0.090 45.236 45.100 0.075 0.000 0.650 115 G HN 0.348 nan 8.290 nan 0.000 0.529 116 K N 1.183 121.646 120.400 0.105 0.000 2.234 116 K HA 0.500 4.838 4.320 0.029 0.000 0.282 116 K C -2.407 174.308 176.600 0.192 0.000 1.039 116 K CA -1.939 54.417 56.287 0.115 0.000 0.928 116 K CB 1.108 33.664 32.500 0.092 0.000 1.039 116 K HN 0.030 nan 8.250 nan 0.000 0.470 117 P HA 0.119 nan 4.420 nan 0.000 0.271 117 P C -1.221 176.214 177.300 0.224 0.000 1.218 117 P CA -0.096 63.077 63.100 0.121 0.000 0.780 117 P CB 0.311 32.036 31.700 0.042 0.000 0.901 118 F N -1.315 118.646 119.950 0.017 0.000 2.668 118 F HA 0.624 5.168 4.527 0.028 0.000 0.309 118 F C -1.082 174.728 175.800 0.017 0.000 1.117 118 F CA -1.192 56.818 58.000 0.017 0.000 0.951 118 F CB 1.423 40.435 39.000 0.020 0.000 1.323 118 F HN 0.150 nan 8.300 nan 0.000 0.451 119 E N 1.598 121.854 120.200 0.093 0.000 2.227 119 E HA 0.673 5.040 4.350 0.029 0.000 0.268 119 E C -1.951 174.737 176.600 0.147 0.000 0.907 119 E CA -1.190 55.203 56.400 -0.011 0.000 0.786 119 E CB 2.875 32.581 29.700 0.009 0.000 1.191 119 E HN 0.669 nan 8.360 nan 0.000 0.411 120 L N 1.801 123.072 121.223 0.081 0.000 2.470 120 L HA 0.342 4.699 4.340 0.029 0.000 0.268 120 L C -1.384 175.529 176.870 0.072 0.000 0.964 120 L CA -0.202 54.725 54.840 0.145 0.000 0.839 120 L CB 1.906 44.119 42.059 0.257 0.000 1.276 120 L HN 0.459 nan 8.230 nan 0.000 0.403 121 E N 3.974 124.212 120.200 0.064 0.000 2.134 121 E HA 0.743 5.110 4.350 0.029 0.000 0.278 121 E C -0.956 175.670 176.600 0.043 0.000 0.959 121 E CA -0.608 55.817 56.400 0.041 0.000 0.783 121 E CB 1.671 31.390 29.700 0.032 0.000 1.095 121 E HN 0.750 nan 8.360 nan 0.000 0.399 122 A N 3.540 126.381 122.820 0.036 0.000 2.423 122 A HA 0.698 5.035 4.320 0.029 0.000 0.304 122 A C -1.064 176.533 177.584 0.020 0.000 1.104 122 A CA -0.715 51.342 52.037 0.033 0.000 0.757 122 A CB 1.360 20.384 19.000 0.041 0.000 1.313 122 A HN 0.686 nan 8.150 nan 0.000 0.423 123 D N -1.161 119.249 120.400 0.016 0.000 2.895 123 D HA 0.652 5.309 4.640 0.029 0.000 0.320 123 D C 0.672 176.975 176.300 0.005 0.000 1.249 123 D CA 0.261 54.266 54.000 0.008 0.000 0.997 123 D CB -0.082 40.722 40.800 0.007 0.000 1.430 123 D HN 1.794 nan 8.370 nan 0.000 0.558 124 G N -0.418 108.381 108.800 -0.001 0.000 2.594 124 G HA2 -0.305 3.673 3.960 0.029 0.000 0.297 124 G HA3 -0.305 3.673 3.960 0.029 0.000 0.297 124 G C 0.810 175.704 174.900 -0.010 0.000 1.273 124 G CA 0.820 45.916 45.100 -0.006 0.000 0.974 124 G HN 1.014 nan 8.290 nan 0.000 0.552 125 L N -0.391 120.825 121.223 -0.011 0.000 2.079 125 L HA 0.062 4.419 4.340 0.029 0.000 0.210 125 L C 2.697 179.560 176.870 -0.011 0.000 1.081 125 L CA 2.946 57.776 54.840 -0.018 0.000 0.752 125 L CB -0.750 41.297 42.059 -0.019 0.000 0.896 125 L HN 0.757 nan 8.230 nan 0.000 0.433 126 L N -0.094 121.131 121.223 0.002 0.000 2.042 126 L HA -0.121 4.236 4.340 0.029 0.000 0.210 126 L C 2.509 179.390 176.870 0.017 0.000 1.076 126 L CA 2.149 56.998 54.840 0.015 0.000 0.749 126 L CB -1.176 40.899 42.059 0.027 0.000 0.893 126 L HN 0.287 nan 8.230 nan 0.000 0.432 127 A N -0.355 122.472 122.820 0.013 0.000 1.902 127 A HA -0.186 4.152 4.320 0.029 0.000 0.217 127 A C 2.287 179.875 177.584 0.008 0.000 1.181 127 A CA 2.114 54.158 52.037 0.013 0.000 0.623 127 A CB -0.860 18.144 19.000 0.007 0.000 0.818 127 A HN 0.526 nan 8.150 nan 0.000 0.443 128 I N -0.707 119.860 120.570 -0.005 0.000 2.179 128 I HA -0.318 3.869 4.170 0.029 0.000 0.242 128 I C 2.545 178.668 176.117 0.010 0.000 1.088 128 I CA 1.167 62.460 61.300 -0.012 0.000 1.357 128 I CB -0.505 37.475 38.000 -0.035 0.000 1.051 128 I HN 0.384 nan 8.210 nan 0.000 0.409 129 C N 0.863 120.160 119.300 -0.005 0.000 2.413 129 C HA -0.169 4.308 4.460 0.029 0.000 0.276 129 C C 2.737 177.756 174.990 0.048 0.000 1.236 129 C CA 0.646 59.659 59.018 -0.010 0.000 1.735 129 C CB -0.865 26.856 27.740 -0.031 0.000 2.031 129 C HN 0.430 nan 8.230 nan 0.000 0.474 130 I N 0.515 121.112 120.570 0.045 0.000 2.208 130 I HA -0.314 3.873 4.170 0.029 0.000 0.245 130 I C 2.688 178.848 176.117 0.071 0.000 1.097 130 I CA 1.720 63.055 61.300 0.058 0.000 1.363 130 I CB -0.626 37.403 38.000 0.047 0.000 1.051 130 I HN 0.513 nan 8.210 nan 0.000 0.413 131 Q N -0.582 119.255 119.800 0.062 0.000 2.079 131 Q HA -0.265 4.093 4.340 0.029 0.000 0.200 131 Q C 2.112 178.165 176.000 0.089 0.000 0.974 131 Q CA 1.787 57.624 55.803 0.057 0.000 0.840 131 Q CB -0.338 28.415 28.738 0.025 0.000 0.898 131 Q HN 0.620 nan 8.270 nan 0.000 0.430 132 H N 0.610 119.676 119.070 -0.007 0.000 2.321 132 H HA -0.119 4.452 4.556 0.025 0.000 0.300 132 H C 1.790 177.126 175.328 0.013 0.000 1.087 132 H CA 1.479 57.519 56.048 -0.013 0.000 1.319 132 H CB 0.410 30.168 29.762 -0.006 0.000 1.379 132 H HN 0.100 nan 8.280 nan 0.000 0.501 133 E N 0.428 120.825 120.200 0.327 0.000 2.106 133 E HA -0.158 4.209 4.350 0.029 0.000 0.192 133 E C 2.336 179.050 176.600 0.190 0.000 0.984 133 E CA 1.058 57.644 56.400 0.311 0.000 0.806 133 E CB -0.255 29.554 29.700 0.182 0.000 0.750 133 E HN 0.648 nan 8.360 nan 0.000 0.458 134 M N 0.638 120.307 119.600 0.115 0.000 2.229 134 M HA -0.142 4.356 4.480 0.029 0.000 0.264 134 M C 1.504 177.841 176.300 0.063 0.000 1.063 134 M CA 1.041 56.388 55.300 0.078 0.000 1.114 134 M CB -0.120 32.512 32.600 0.053 0.000 1.387 134 M HN -0.095 nan 8.290 nan 0.000 0.420 135 D N -0.372 120.045 120.400 0.029 0.000 2.117 135 D HA -0.167 4.490 4.640 0.029 0.000 0.197 135 D C 1.943 178.231 176.300 -0.021 0.000 0.987 135 D CA 1.182 55.170 54.000 -0.021 0.000 0.829 135 D CB -0.320 40.429 40.800 -0.084 0.000 0.961 135 D HN 0.343 nan 8.370 nan 0.000 0.460 136 H N 0.188 119.271 119.070 0.022 0.000 2.353 136 H HA -0.062 4.512 4.556 0.030 0.000 0.298 136 H C 2.273 177.624 175.328 0.038 0.000 1.103 136 H CA 0.753 56.818 56.048 0.029 0.000 1.293 136 H CB -0.404 29.392 29.762 0.056 0.000 1.372 136 H HN 0.215 nan 8.280 nan 0.000 0.501 137 L N 0.932 122.256 121.223 0.169 0.000 2.265 137 L HA -0.098 4.260 4.340 0.029 0.000 0.215 137 L C 1.802 178.721 176.870 0.081 0.000 1.117 137 L CA 0.809 55.715 54.840 0.110 0.000 0.782 137 L CB -0.159 41.948 42.059 0.079 0.000 0.914 137 L HN 0.142 nan 8.230 nan 0.000 0.441 138 V N -3.970 115.981 119.914 0.061 0.000 3.121 138 V HA 0.528 4.665 4.120 0.029 0.000 0.344 138 V C 1.117 177.223 176.094 0.020 0.000 1.390 138 V CA 0.091 62.411 62.300 0.032 0.000 1.177 138 V CB -0.280 31.553 31.823 0.016 0.000 1.163 138 V HN 0.397 nan 8.190 nan 0.000 0.484 139 G N 0.826 109.654 108.800 0.046 0.000 2.176 139 G HA2 -0.265 3.712 3.960 0.029 0.000 0.252 139 G HA3 -0.265 3.712 3.960 0.029 0.000 0.252 139 G C 0.034 174.930 174.900 -0.005 0.000 1.024 139 G CA 0.653 45.774 45.100 0.034 0.000 0.755 139 G HN 0.666 nan 8.290 nan 0.000 0.507 140 K N -0.450 119.933 120.400 -0.029 0.000 2.164 140 K HA 0.754 5.091 4.320 0.029 0.000 0.258 140 K C 0.237 176.741 176.600 -0.161 0.000 0.951 140 K CA -0.688 55.544 56.287 -0.091 0.000 0.844 140 K CB 1.719 34.168 32.500 -0.086 0.000 1.099 140 K HN 0.175 nan 8.250 nan 0.000 0.435 141 L N 2.886 124.012 121.223 -0.163 0.000 2.333 141 L HA 0.375 4.733 4.340 0.029 0.000 0.269 141 L C 1.121 177.922 176.870 -0.115 0.000 1.010 141 L CA -0.844 53.863 54.840 -0.222 0.000 0.818 141 L CB 0.913 42.857 42.059 -0.191 0.000 1.306 141 L HN 0.706 nan 8.230 nan 0.000 0.430 142 F N 1.146 121.020 119.950 -0.126 0.000 2.269 142 F HA -0.197 4.334 4.527 0.007 0.000 0.301 142 F C 2.095 177.993 175.800 0.164 0.000 1.082 142 F CA 1.252 59.283 58.000 0.052 0.000 1.360 142 F CB -0.570 38.408 39.000 -0.036 0.000 1.041 142 F HN 0.536 nan 8.300 nan 0.000 0.512 143 M N -0.294 118.946 119.600 -0.601 0.000 2.460 143 M HA -0.057 4.441 4.480 0.029 0.000 0.263 143 M C 0.733 176.969 176.300 -0.106 0.000 1.071 143 M CA 1.709 56.783 55.300 -0.377 0.000 1.096 143 M CB -0.883 31.408 32.600 -0.514 0.000 1.408 143 M HN -0.034 nan 8.290 nan 0.000 0.463 144 D N 0.713 121.047 120.400 -0.111 0.000 2.264 144 D HA -0.106 4.552 4.640 0.029 0.000 0.208 144 D C 1.248 177.427 176.300 -0.202 0.000 0.966 144 D CA 1.327 55.213 54.000 -0.189 0.000 0.864 144 D CB -0.407 40.207 40.800 -0.311 0.000 0.933 144 D HN 0.594 nan 8.370 nan 0.000 0.499 145 Y N 0.169 120.461 120.300 -0.013 0.000 2.511 145 Y HA 0.180 4.744 4.550 0.023 0.000 0.279 145 Y C 1.177 177.090 175.900 0.022 0.000 1.157 145 Y CA -0.036 58.072 58.100 0.013 0.000 1.300 145 Y CB 0.020 38.504 38.460 0.041 0.000 1.052 145 Y HN -0.140 nan 8.280 nan 0.000 0.529 146 L N -0.644 120.664 121.223 0.142 0.000 2.416 146 L HA 0.347 4.704 4.340 0.029 0.000 0.263 146 L C 0.805 177.699 176.870 0.040 0.000 1.065 146 L CA -1.169 53.728 54.840 0.096 0.000 0.798 146 L CB 0.690 42.805 42.059 0.094 0.000 1.267 146 L HN -0.039 nan 8.230 nan 0.000 0.467 147 S N -0.467 115.253 115.700 0.034 0.000 2.579 147 S HA 0.139 4.626 4.470 0.029 0.000 0.275 147 S C -1.973 172.627 174.600 0.001 0.000 1.345 147 S CA -0.895 57.314 58.200 0.015 0.000 1.031 147 S CB 0.821 64.031 63.200 0.017 0.000 0.892 147 S HN 0.393 nan 8.310 nan 0.000 0.529 148 P HA -0.101 nan 4.420 nan 0.000 0.216 148 P C 1.630 178.924 177.300 -0.011 0.000 1.150 148 P CA 0.703 63.794 63.100 -0.015 0.000 0.837 148 P CB -0.004 31.687 31.700 -0.016 0.000 0.786 149 L N -0.449 120.772 121.223 -0.003 0.000 2.017 149 L HA -0.167 4.190 4.340 0.029 0.000 0.208 149 L C 2.058 178.929 176.870 0.002 0.000 1.073 149 L CA 1.888 56.728 54.840 -0.000 0.000 0.745 149 L CB -0.400 41.662 42.059 0.004 0.000 0.894 149 L HN -0.162 nan 8.230 nan 0.000 0.432 150 K N -0.681 119.723 120.400 0.008 0.000 2.148 150 K HA -0.167 4.170 4.320 0.029 0.000 0.204 150 K C 2.123 178.723 176.600 0.001 0.000 1.050 150 K CA 1.485 57.781 56.287 0.014 0.000 0.942 150 K CB -0.079 32.440 32.500 0.031 0.000 0.724 150 K HN 0.526 nan 8.250 nan 0.000 0.446 151 Q N 0.577 120.369 119.800 -0.013 0.000 2.084 151 Q HA -0.236 4.121 4.340 0.029 0.000 0.202 151 Q C 2.248 178.228 176.000 -0.033 0.000 0.978 151 Q CA 1.488 57.268 55.803 -0.038 0.000 0.844 151 Q CB -0.048 28.661 28.738 -0.049 0.000 0.898 151 Q HN 0.343 nan 8.270 nan 0.000 0.426 152 Q N 1.088 120.875 119.800 -0.021 0.000 2.061 152 Q HA -0.225 4.133 4.340 0.029 0.000 0.204 152 Q C 2.124 178.118 176.000 -0.011 0.000 0.984 152 Q CA 1.503 57.296 55.803 -0.016 0.000 0.846 152 Q CB -0.040 28.691 28.738 -0.011 0.000 0.902 152 Q HN 0.179 nan 8.270 nan 0.000 0.421 153 R N 0.009 120.506 120.500 -0.005 0.000 2.081 153 R HA -0.121 4.237 4.340 0.029 0.000 0.235 153 R C 2.220 178.520 176.300 0.000 0.000 1.131 153 R CA 1.572 57.673 56.100 0.002 0.000 0.960 153 R CB -0.272 30.033 30.300 0.009 0.000 0.856 153 R HN 0.400 nan 8.270 nan 0.000 0.436 154 I N 0.318 120.885 120.570 -0.006 0.000 2.179 154 I HA -0.291 3.897 4.170 0.029 0.000 0.242 154 I C 2.525 178.629 176.117 -0.022 0.000 1.088 154 I CA 1.436 62.728 61.300 -0.013 0.000 1.357 154 I CB -0.246 37.728 38.000 -0.043 0.000 1.051 154 I HN 0.177 nan 8.210 nan 0.000 0.409 155 R N 0.452 120.935 120.500 -0.029 0.000 2.083 155 R HA -0.221 4.136 4.340 0.029 0.000 0.237 155 R C 2.353 178.648 176.300 -0.007 0.000 1.137 155 R CA 1.661 57.748 56.100 -0.022 0.000 0.951 155 R CB -0.404 29.882 30.300 -0.024 0.000 0.851 155 R HN 0.411 nan 8.270 nan 0.000 0.434 156 Q N 0.288 120.086 119.800 -0.004 0.000 2.045 156 Q HA -0.210 4.147 4.340 0.029 0.000 0.206 156 Q C 2.009 178.013 176.000 0.007 0.000 0.991 156 Q CA 1.817 57.621 55.803 0.002 0.000 0.851 156 Q CB -0.052 28.687 28.738 0.002 0.000 0.911 156 Q HN 0.284 nan 8.270 nan 0.000 0.418 157 K N -0.170 120.234 120.400 0.007 0.000 2.063 157 K HA -0.139 4.198 4.320 0.029 0.000 0.208 157 K C 2.090 178.696 176.600 0.011 0.000 1.048 157 K CA 1.487 57.781 56.287 0.011 0.000 0.928 157 K CB -0.151 32.357 32.500 0.014 0.000 0.713 157 K HN 0.055 nan 8.250 nan 0.000 0.442 158 V N 2.035 121.952 119.914 0.005 0.000 2.427 158 V HA -0.204 3.933 4.120 0.029 0.000 0.248 158 V C 2.199 178.310 176.094 0.028 0.000 1.051 158 V CA 1.630 63.933 62.300 0.005 0.000 1.048 158 V CB -0.413 31.403 31.823 -0.011 0.000 0.666 158 V HN 0.284 nan 8.190 nan 0.000 0.456 159 E N 0.476 120.690 120.200 0.024 0.000 2.058 159 E HA -0.280 4.087 4.350 0.029 0.000 0.194 159 E C 2.187 178.804 176.600 0.030 0.000 0.997 159 E CA 1.628 58.046 56.400 0.029 0.000 0.801 159 E CB -0.309 29.402 29.700 0.018 0.000 0.746 159 E HN 0.602 nan 8.360 nan 0.000 0.450 160 K N 0.472 120.886 120.400 0.023 0.000 2.026 160 K HA -0.159 4.178 4.320 0.029 0.000 0.208 160 K C 2.276 178.892 176.600 0.027 0.000 1.048 160 K CA 0.769 57.069 56.287 0.022 0.000 0.929 160 K CB -0.089 32.421 32.500 0.017 0.000 0.713 160 K HN -0.069 nan 8.250 nan 0.000 0.439 161 L N 1.914 123.155 121.223 0.030 0.000 1.990 161 L HA -0.246 4.112 4.340 0.029 0.000 0.213 161 L C 1.932 178.833 176.870 0.052 0.000 1.072 161 L CA 1.884 56.745 54.840 0.036 0.000 0.755 161 L CB -0.651 41.425 42.059 0.030 0.000 0.889 161 L HN 0.249 nan 8.230 nan 0.000 0.432 162 D N -1.363 119.080 120.400 0.071 0.000 2.219 162 D HA -0.159 4.498 4.640 0.029 0.000 0.205 162 D C 2.324 178.654 176.300 0.051 0.000 0.970 162 D CA 0.618 54.669 54.000 0.086 0.000 0.851 162 D CB -0.131 40.741 40.800 0.120 0.000 0.943 162 D HN 0.254 nan 8.370 nan 0.000 0.488 163 R N 0.306 120.830 120.500 0.039 0.000 2.092 163 R HA -0.046 4.311 4.340 0.029 0.000 0.231 163 R C 2.202 178.516 176.300 0.024 0.000 1.119 163 R CA 0.655 56.771 56.100 0.027 0.000 0.970 163 R CB -0.110 30.203 30.300 0.022 0.000 0.864 163 R HN 0.175 nan 8.270 nan 0.000 0.440 164 L N 0.722 121.961 121.223 0.027 0.000 2.023 164 L HA -0.107 4.251 4.340 0.029 0.000 0.205 164 L C 3.072 179.957 176.870 0.025 0.000 1.073 164 L CA 1.819 56.673 54.840 0.023 0.000 0.745 164 L CB -0.778 41.295 42.059 0.024 0.000 0.900 164 L HN 0.233 nan 8.230 nan 0.000 0.435 165 K N 0.680 121.100 120.400 0.033 0.000 2.173 165 K HA -0.050 4.287 4.320 0.029 0.000 0.207 165 K C 1.275 177.889 176.600 0.024 0.000 1.046 165 K CA 1.402 57.710 56.287 0.034 0.000 0.929 165 K CB -1.335 31.195 32.500 0.050 0.000 0.720 165 K HN 0.478 nan 8.250 nan 0.000 0.453 166 A N 0.000 122.833 122.820 0.022 0.000 2.254 166 A HA 0.000 4.337 4.320 0.029 0.000 0.244 166 A CA 0.000 52.045 52.037 0.014 0.000 0.836 166 A CB 0.000 19.008 19.000 0.012 0.000 0.831 166 A HN 0.000 nan 8.150 nan 0.000 0.486