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 2j8m_1_B DATA FIRST_RESID 3 DATA SEQUENCE ASIRDAGVAD LPGILAIYND AVGNTTAIWN ETPVDLANRQ AWFDARARQG DATA SEQUENCE YPILVASDAA GEVLGYASYG DWRPFEGFRG TVEHSVYVRD DQRGKGLGVQ DATA SEQUENCE LLQALIERAR AQGLHVMVAA IESGNAASIG LHRRLGFEIS GQMPQVGQKF DATA SEQUENCE GRWLDLTFMQ LNLDPTRSAP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.602 177.584 0.030 0.000 1.274 3 A CA 0.000 52.055 52.037 0.030 0.000 0.836 3 A CB 0.000 19.021 19.000 0.035 0.000 0.831 4 S N 1.473 117.194 115.700 0.034 0.000 2.578 4 S HA 0.849 5.320 4.470 0.002 0.000 0.301 4 S C -0.368 174.259 174.600 0.044 0.000 1.091 4 S CA -0.764 57.457 58.200 0.034 0.000 1.032 4 S CB 1.185 64.404 63.200 0.031 0.000 1.064 4 S HN 0.746 nan 8.310 nan 0.000 0.508 5 I N 2.656 123.252 120.570 0.043 0.000 2.392 5 I HA 0.583 4.753 4.170 0.002 0.000 0.295 5 I C 0.517 176.666 176.117 0.052 0.000 0.985 5 I CA -0.439 60.893 61.300 0.053 0.000 1.221 5 I CB 1.115 39.145 38.000 0.050 0.000 1.366 5 I HN 0.981 nan 8.210 nan 0.000 0.467 6 R N 2.907 123.445 120.500 0.063 0.000 2.752 6 R HA 0.508 4.849 4.340 0.002 0.000 0.271 6 R C -1.371 174.970 176.300 0.068 0.000 1.026 6 R CA -0.936 55.198 56.100 0.057 0.000 0.901 6 R CB 1.475 31.806 30.300 0.052 0.000 1.243 6 R HN 0.358 nan 8.270 nan 0.000 0.463 7 D N 0.626 121.060 120.400 0.056 0.000 2.382 7 D HA 0.214 4.855 4.640 0.002 0.000 0.245 7 D C -0.108 176.247 176.300 0.091 0.000 1.120 7 D CA 0.329 54.363 54.000 0.056 0.000 0.890 7 D CB 1.501 42.318 40.800 0.029 0.000 1.201 7 D HN 0.585 nan 8.370 nan 0.000 0.433 8 A N 1.828 124.724 122.820 0.127 0.000 2.425 8 A HA 0.531 4.852 4.320 0.002 0.000 0.249 8 A C 0.534 178.286 177.584 0.280 0.000 1.084 8 A CA -0.085 52.070 52.037 0.197 0.000 0.781 8 A CB 0.790 19.946 19.000 0.260 0.000 1.019 8 A HN 0.552 nan 8.150 nan 0.000 0.490 9 G N -0.434 108.467 108.800 0.168 0.000 2.568 9 G HA2 0.450 4.411 3.960 0.002 0.000 0.313 9 G HA3 0.450 4.411 3.960 0.002 0.000 0.313 9 G C 0.654 175.464 174.900 -0.149 0.000 1.227 9 G CA -0.205 44.958 45.100 0.106 0.000 0.979 9 G HN 0.650 nan 8.290 nan 0.000 0.486 10 V N 0.980 120.705 119.914 -0.314 0.000 2.546 10 V HA -0.216 3.905 4.120 0.002 0.000 0.254 10 V C 3.097 179.028 176.094 -0.272 0.000 1.076 10 V CA 2.548 64.547 62.300 -0.502 0.000 1.087 10 V CB -0.726 30.881 31.823 -0.360 0.000 0.674 10 V HN 0.832 nan 8.190 nan 0.000 0.470 11 A N -0.602 122.128 122.820 -0.148 0.000 2.121 11 A HA -0.174 4.147 4.320 0.002 0.000 0.218 11 A C 1.850 179.389 177.584 -0.075 0.000 1.154 11 A CA 1.535 53.517 52.037 -0.091 0.000 0.679 11 A CB -0.339 18.631 19.000 -0.050 0.000 0.795 11 A HN 0.567 nan 8.150 nan 0.000 0.458 12 D N -0.252 120.102 120.400 -0.076 0.000 2.348 12 D HA 0.054 4.695 4.640 0.002 0.000 0.211 12 D C 1.756 178.015 176.300 -0.067 0.000 0.998 12 D CA 0.204 54.181 54.000 -0.039 0.000 0.873 12 D CB -0.009 40.800 40.800 0.015 0.000 0.925 12 D HN 0.439 nan 8.370 nan 0.000 0.524 13 L N 0.936 122.085 121.223 -0.123 0.000 2.079 13 L HA -0.131 4.210 4.340 0.002 0.000 0.210 13 L C -0.428 176.382 176.870 -0.101 0.000 1.081 13 L CA 1.394 56.161 54.840 -0.121 0.000 0.752 13 L CB -1.477 40.477 42.059 -0.176 0.000 0.896 13 L HN 0.013 nan 8.230 nan 0.000 0.433 14 P HA -0.122 nan 4.420 nan 0.000 0.217 14 P C 1.572 178.844 177.300 -0.046 0.000 1.150 14 P CA 1.627 64.691 63.100 -0.060 0.000 0.832 14 P CB -0.130 31.542 31.700 -0.047 0.000 0.787 15 G N -0.565 108.213 108.800 -0.037 0.000 2.408 15 G HA2 -0.192 3.769 3.960 0.002 0.000 0.217 15 G HA3 -0.192 3.769 3.960 0.002 0.000 0.217 15 G C 1.516 176.403 174.900 -0.022 0.000 1.150 15 G CA 0.357 45.451 45.100 -0.010 0.000 0.776 15 G HN 0.224 nan 8.290 nan 0.000 0.542 16 I N -0.057 120.450 120.570 -0.105 0.000 2.252 16 I HA -0.085 4.086 4.170 0.002 0.000 0.245 16 I C 2.543 178.534 176.117 -0.209 0.000 1.102 16 I CA 0.382 61.505 61.300 -0.295 0.000 1.385 16 I CB -0.116 37.574 38.000 -0.516 0.000 1.064 16 I HN 0.160 nan 8.210 nan 0.000 0.414 17 L N 1.312 122.447 121.223 -0.147 0.000 2.012 17 L HA -0.194 4.147 4.340 0.002 0.000 0.210 17 L C 2.576 179.451 176.870 0.008 0.000 1.073 17 L CA 2.241 57.026 54.840 -0.093 0.000 0.748 17 L CB -0.809 41.199 42.059 -0.085 0.000 0.891 17 L HN 0.196 nan 8.230 nan 0.000 0.431 18 A N -0.382 122.443 122.820 0.009 0.000 1.902 18 A HA -0.195 4.126 4.320 0.002 0.000 0.217 18 A C 2.283 179.904 177.584 0.062 0.000 1.181 18 A CA 2.179 54.236 52.037 0.034 0.000 0.623 18 A CB -0.880 18.136 19.000 0.027 0.000 0.818 18 A HN 0.532 nan 8.150 nan 0.000 0.443 19 I N -2.286 118.339 120.570 0.091 0.000 2.252 19 I HA -0.237 3.934 4.170 0.002 0.000 0.245 19 I C 2.462 178.640 176.117 0.102 0.000 1.102 19 I CA 1.679 63.061 61.300 0.136 0.000 1.385 19 I CB -0.430 37.730 38.000 0.267 0.000 1.064 19 I HN 0.536 nan 8.210 nan 0.000 0.414 20 Y N 2.235 122.508 120.300 -0.044 0.000 2.097 20 Y HA -0.295 4.256 4.550 0.001 0.000 0.282 20 Y C 2.429 178.270 175.900 -0.099 0.000 1.152 20 Y CA 1.852 59.851 58.100 -0.169 0.000 1.136 20 Y CB -0.244 38.062 38.460 -0.257 0.000 0.975 20 Y HN 0.163 nan 8.280 nan 0.000 0.498 21 N N 0.394 119.173 118.700 0.130 0.000 2.309 21 N HA -0.175 4.566 4.740 0.002 0.000 0.182 21 N C 1.465 176.977 175.510 0.002 0.000 1.018 21 N CA 1.367 54.456 53.050 0.064 0.000 0.876 21 N CB -0.520 38.022 38.487 0.093 0.000 0.972 21 N HN 0.517 nan 8.380 nan 0.000 0.434 22 D N 0.806 121.213 120.400 0.011 0.000 2.097 22 D HA -0.003 4.638 4.640 0.002 0.000 0.197 22 D C 1.681 177.987 176.300 0.010 0.000 0.984 22 D CA 0.963 54.975 54.000 0.020 0.000 0.826 22 D CB 0.036 40.857 40.800 0.036 0.000 0.973 22 D HN 0.175 nan 8.370 nan 0.000 0.460 23 A N 0.263 123.066 122.820 -0.028 0.000 1.933 23 A HA -0.102 4.219 4.320 0.002 0.000 0.218 23 A C 2.611 180.168 177.584 -0.045 0.000 1.175 23 A CA 1.351 53.375 52.037 -0.021 0.000 0.628 23 A CB -0.702 18.273 19.000 -0.042 0.000 0.814 23 A HN 0.207 nan 8.150 nan 0.000 0.444 24 V N -0.405 119.418 119.914 -0.151 0.000 2.343 24 V HA -0.165 3.956 4.120 0.002 0.000 0.247 24 V C 2.611 178.709 176.094 0.005 0.000 1.051 24 V CA 2.055 64.279 62.300 -0.127 0.000 1.036 24 V CB -1.008 30.725 31.823 -0.151 0.000 0.654 24 V HN 0.623 nan 8.190 nan 0.000 0.451 25 G N -0.889 107.942 108.800 0.052 0.000 2.838 25 G HA2 -0.055 3.906 3.960 0.002 0.000 0.210 25 G HA3 -0.055 3.906 3.960 0.002 0.000 0.210 25 G C 1.037 176.061 174.900 0.206 0.000 1.153 25 G CA 0.308 45.484 45.100 0.126 0.000 0.778 25 G HN 0.550 nan 8.290 nan 0.000 0.539 26 N N -0.341 118.466 118.700 0.178 0.000 2.113 26 N HA 0.079 4.820 4.740 0.002 0.000 0.223 26 N C 0.580 176.183 175.510 0.155 0.000 1.310 26 N CA 0.570 53.690 53.050 0.115 0.000 0.896 26 N CB 1.262 39.766 38.487 0.028 0.000 1.097 26 N HN 0.399 nan 8.380 nan 0.000 0.507 27 T N -2.048 112.665 114.554 0.265 0.000 2.858 27 T HA 0.388 4.739 4.350 0.002 0.000 0.285 27 T C 0.739 175.642 174.700 0.338 0.000 1.052 27 T CA -0.423 61.827 62.100 0.250 0.000 1.009 27 T CB 1.746 70.698 68.868 0.141 0.000 1.241 27 T HN -0.019 nan 8.240 nan 0.000 0.542 28 T N -2.241 112.485 114.554 0.288 0.000 3.186 28 T HA 0.489 4.840 4.350 0.002 0.000 0.257 28 T C 1.702 176.639 174.700 0.396 0.000 1.029 28 T CA 0.136 62.435 62.100 0.332 0.000 0.916 28 T CB -0.339 68.717 68.868 0.313 0.000 1.041 28 T HN 0.816 nan 8.240 nan 0.000 0.562 29 A N 1.397 124.345 122.820 0.213 0.000 2.067 29 A HA 0.476 4.797 4.320 0.002 0.000 0.217 29 A C 0.876 178.510 177.584 0.083 0.000 1.156 29 A CA 0.303 52.397 52.037 0.094 0.000 0.683 29 A CB -0.197 18.852 19.000 0.081 0.000 0.808 29 A HN 0.661 nan 8.150 nan 0.000 0.455 30 I N -0.982 119.679 120.570 0.151 0.000 2.468 30 I HA 0.198 4.369 4.170 0.002 0.000 0.285 30 I C -1.167 175.107 176.117 0.262 0.000 1.039 30 I CA -0.635 60.714 61.300 0.082 0.000 1.074 30 I CB 1.598 39.507 38.000 -0.150 0.000 1.228 30 I HN 0.237 nan 8.210 nan 0.000 0.436 31 W N 5.775 127.024 121.300 -0.084 0.000 1.496 31 W HA 0.331 4.992 4.660 0.002 0.000 0.422 31 W C -0.042 176.420 176.519 -0.094 0.000 0.638 31 W CA -0.668 56.616 57.345 -0.101 0.000 2.105 31 W CB -0.805 28.619 29.460 -0.060 0.000 1.639 31 W HN 0.355 nan 8.180 nan 0.000 0.304 32 N N -0.029 118.707 118.700 0.059 0.000 2.331 32 N HA 0.159 4.900 4.740 0.002 0.000 0.280 32 N C 0.117 175.581 175.510 -0.077 0.000 1.155 32 N CA -0.514 52.539 53.050 0.004 0.000 0.822 32 N CB 1.942 40.455 38.487 0.044 0.000 1.619 32 N HN 0.153 nan 8.380 nan 0.000 0.476 33 E N -0.337 119.814 120.200 -0.082 0.000 2.583 33 E HA 0.175 4.526 4.350 0.002 0.000 0.213 33 E C -0.559 176.020 176.600 -0.035 0.000 0.989 33 E CA 0.171 56.511 56.400 -0.100 0.000 0.991 33 E CB 0.766 30.378 29.700 -0.146 0.000 1.040 33 E HN 0.342 nan 8.360 nan 0.000 0.481 34 T N 3.575 118.126 114.554 -0.006 0.000 2.779 34 T HA 0.281 4.632 4.350 0.002 0.000 0.280 34 T C -2.295 172.435 174.700 0.051 0.000 0.987 34 T CA -1.472 60.639 62.100 0.019 0.000 0.966 34 T CB 1.577 70.457 68.868 0.021 0.000 0.933 34 T HN -0.005 nan 8.240 nan 0.000 0.442 35 P HA 0.335 nan 4.420 nan 0.000 0.272 35 P C -0.396 176.954 177.300 0.083 0.000 1.230 35 P CA -0.447 62.706 63.100 0.087 0.000 0.788 35 P CB 0.742 32.476 31.700 0.057 0.000 0.949 36 V N -1.636 118.335 119.914 0.097 0.000 3.096 36 V HA 0.641 4.762 4.120 0.002 0.000 0.319 36 V C -0.221 175.857 176.094 -0.026 0.000 1.103 36 V CA -0.885 61.417 62.300 0.004 0.000 1.016 36 V CB 1.502 33.259 31.823 -0.110 0.000 1.090 36 V HN 0.632 nan 8.190 nan 0.000 0.449 37 D N 0.599 120.971 120.400 -0.046 0.000 2.442 37 D HA 0.325 4.966 4.640 0.002 0.000 0.254 37 D C 0.788 177.049 176.300 -0.064 0.000 1.069 37 D CA -0.833 53.142 54.000 -0.042 0.000 1.017 37 D CB 1.278 42.063 40.800 -0.024 0.000 1.172 37 D HN 0.487 nan 8.370 nan 0.000 0.561 38 L N 0.765 121.956 121.223 -0.053 0.000 2.043 38 L HA -0.104 4.236 4.340 0.002 0.000 0.212 38 L C 2.199 179.041 176.870 -0.046 0.000 1.075 38 L CA 2.573 57.377 54.840 -0.059 0.000 0.752 38 L CB -1.155 40.873 42.059 -0.052 0.000 0.891 38 L HN 0.627 nan 8.230 nan 0.000 0.432 39 A N -0.511 122.289 122.820 -0.032 0.000 1.908 39 A HA -0.300 4.021 4.320 0.002 0.000 0.218 39 A C 2.277 179.860 177.584 -0.002 0.000 1.181 39 A CA 1.983 54.011 52.037 -0.015 0.000 0.627 39 A CB -1.022 17.972 19.000 -0.011 0.000 0.818 39 A HN 0.686 nan 8.150 nan 0.000 0.445 40 N N -0.342 118.344 118.700 -0.022 0.000 2.069 40 N HA -0.189 4.552 4.740 0.002 0.000 0.191 40 N C 1.715 177.224 175.510 -0.002 0.000 1.031 40 N CA 1.351 54.386 53.050 -0.026 0.000 0.852 40 N CB -0.258 38.180 38.487 -0.082 0.000 1.018 40 N HN 0.286 nan 8.380 nan 0.000 0.423 41 R N 0.624 121.095 120.500 -0.048 0.000 2.189 41 R HA -0.048 4.293 4.340 0.002 0.000 0.218 41 R C 2.011 178.456 176.300 0.242 0.000 1.074 41 R CA 0.559 56.689 56.100 0.050 0.000 0.991 41 R CB -0.625 29.610 30.300 -0.108 0.000 0.883 41 R HN 0.448 nan 8.270 nan 0.000 0.457 42 Q N 0.788 120.650 119.800 0.104 0.000 2.083 42 Q HA 0.048 4.389 4.340 0.002 0.000 0.198 42 Q C 1.858 177.959 176.000 0.167 0.000 0.969 42 Q CA 1.844 57.699 55.803 0.087 0.000 0.838 42 Q CB -0.245 28.493 28.738 -0.000 0.000 0.900 42 Q HN 0.232 nan 8.270 nan 0.000 0.436 43 A N -0.411 122.491 122.820 0.137 0.000 1.933 43 A HA -0.162 4.159 4.320 0.002 0.000 0.218 43 A C 1.921 179.612 177.584 0.179 0.000 1.175 43 A CA 1.406 53.519 52.037 0.128 0.000 0.628 43 A CB -1.316 17.740 19.000 0.094 0.000 0.814 43 A HN 0.742 nan 8.150 nan 0.000 0.444 44 W N -0.283 121.037 121.300 0.034 0.000 2.358 44 W HA -0.181 4.480 4.660 0.002 0.000 0.303 44 W C 1.769 178.337 176.519 0.083 0.000 1.208 44 W CA 1.674 59.042 57.345 0.039 0.000 1.274 44 W CB -0.567 28.889 29.460 -0.005 0.000 1.138 44 W HN 0.328 nan 8.180 nan 0.000 0.515 45 F N 1.790 121.641 119.950 -0.165 0.000 2.134 45 F HA -0.236 4.292 4.527 0.002 0.000 0.299 45 F C 2.086 177.712 175.800 -0.289 0.000 1.097 45 F CA 2.550 60.312 58.000 -0.397 0.000 1.264 45 F CB -0.537 38.381 39.000 -0.138 0.000 1.001 45 F HN -0.207 nan 8.300 nan 0.000 0.479 46 D N 0.416 120.854 120.400 0.064 0.000 2.149 46 D HA -0.100 4.541 4.640 0.002 0.000 0.201 46 D C 2.378 178.600 176.300 -0.130 0.000 0.972 46 D CA 1.274 55.263 54.000 -0.018 0.000 0.835 46 D CB -0.586 40.256 40.800 0.070 0.000 0.966 46 D HN 0.403 nan 8.370 nan 0.000 0.476 47 A N 1.499 124.250 122.820 -0.114 0.000 1.902 47 A HA -0.175 4.146 4.320 0.002 0.000 0.217 47 A C 2.195 179.662 177.584 -0.196 0.000 1.181 47 A CA 1.048 53.021 52.037 -0.108 0.000 0.623 47 A CB -0.236 18.748 19.000 -0.026 0.000 0.818 47 A HN 0.017 nan 8.150 nan 0.000 0.443 48 R N -0.391 119.912 120.500 -0.328 0.000 2.070 48 R HA -0.116 4.225 4.340 0.002 0.000 0.233 48 R C 2.499 178.586 176.300 -0.354 0.000 1.137 48 R CA 1.522 57.410 56.100 -0.352 0.000 0.945 48 R CB -1.209 28.731 30.300 -0.600 0.000 0.845 48 R HN 0.525 nan 8.270 nan 0.000 0.430 49 A N 1.057 123.615 122.820 -0.437 0.000 1.908 49 A HA -0.210 4.111 4.320 0.002 0.000 0.218 49 A C 2.295 179.731 177.584 -0.247 0.000 1.181 49 A CA 1.689 53.508 52.037 -0.363 0.000 0.627 49 A CB -0.522 18.243 19.000 -0.391 0.000 0.818 49 A HN 0.263 nan 8.150 nan 0.000 0.445 50 R N -0.614 119.757 120.500 -0.215 0.000 2.105 50 R HA -0.154 4.187 4.340 0.002 0.000 0.239 50 R C 2.084 178.259 176.300 -0.208 0.000 1.135 50 R CA 1.843 57.843 56.100 -0.167 0.000 0.967 50 R CB -0.201 30.023 30.300 -0.128 0.000 0.861 50 R HN 0.684 nan 8.270 nan 0.000 0.442 51 Q N -1.444 118.173 119.800 -0.306 0.000 2.403 51 Q HA 0.101 4.442 4.340 0.002 0.000 0.203 51 Q C 0.697 176.369 176.000 -0.546 0.000 0.932 51 Q CA 0.518 56.021 55.803 -0.499 0.000 0.945 51 Q CB 0.992 29.231 28.738 -0.831 0.000 1.045 51 Q HN 0.640 nan 8.270 nan 0.000 0.511 52 G N 0.589 109.193 108.800 -0.328 0.000 2.148 52 G HA2 -0.304 3.657 3.960 0.002 0.000 0.254 52 G HA3 -0.304 3.657 3.960 0.002 0.000 0.254 52 G C -0.236 174.629 174.900 -0.058 0.000 0.981 52 G CA -0.135 44.857 45.100 -0.181 0.000 0.670 52 G HN 0.432 nan 8.290 nan 0.000 0.528 53 Y N 1.531 121.746 120.300 -0.143 0.000 2.304 53 Y HA 0.408 4.959 4.550 0.002 0.000 0.328 53 Y C -1.303 174.365 175.900 -0.387 0.000 1.123 53 Y CA -2.104 55.847 58.100 -0.248 0.000 1.218 53 Y CB 1.312 39.654 38.460 -0.198 0.000 1.207 53 Y HN 0.064 nan 8.280 nan 0.000 0.495 54 P HA 0.279 nan 4.420 nan 0.000 0.277 54 P C -0.833 176.303 177.300 -0.273 0.000 1.240 54 P CA -0.087 62.842 63.100 -0.286 0.000 0.798 54 P CB 1.782 33.350 31.700 -0.219 0.000 0.979 55 I N 2.188 122.658 120.570 -0.167 0.000 2.468 55 I HA 0.316 4.487 4.170 0.002 0.000 0.284 55 I C -0.019 176.145 176.117 0.078 0.000 1.038 55 I CA -0.678 60.611 61.300 -0.020 0.000 1.083 55 I CB 1.499 39.427 38.000 -0.121 0.000 1.223 55 I HN 0.110 nan 8.210 nan 0.000 0.443 56 L N 6.755 128.073 121.223 0.158 0.000 2.334 56 L HA 0.799 5.140 4.340 0.002 0.000 0.272 56 L C -0.332 176.678 176.870 0.234 0.000 1.020 56 L CA -1.144 53.788 54.840 0.154 0.000 0.812 56 L CB 1.982 44.110 42.059 0.116 0.000 1.264 56 L HN 0.351 nan 8.230 nan 0.000 0.439 57 V N -1.217 118.809 119.914 0.186 0.000 2.876 57 V HA 0.903 5.024 4.120 0.002 0.000 0.312 57 V C -0.372 175.809 176.094 0.144 0.000 1.085 57 V CA -0.803 61.621 62.300 0.206 0.000 0.945 57 V CB 1.689 33.619 31.823 0.177 0.000 1.017 57 V HN 0.829 nan 8.190 nan 0.000 0.428 58 A N 2.402 125.307 122.820 0.142 0.000 2.274 58 A HA 0.874 5.195 4.320 0.002 0.000 0.309 58 A C 0.053 177.691 177.584 0.089 0.000 1.226 58 A CA -0.048 52.048 52.037 0.098 0.000 0.853 58 A CB 0.968 20.020 19.000 0.088 0.000 1.146 58 A HN 1.541 nan 8.150 nan 0.000 0.518 59 S N 1.013 116.754 115.700 0.069 0.000 2.661 59 S HA 0.684 5.155 4.470 0.002 0.000 0.285 59 S C -1.034 173.593 174.600 0.045 0.000 1.138 59 S CA -0.437 57.798 58.200 0.059 0.000 0.855 59 S CB 1.250 64.484 63.200 0.057 0.000 1.136 59 S HN 0.853 nan 8.310 nan 0.000 0.484 60 D N 1.137 121.560 120.400 0.038 0.000 2.588 60 D HA 0.664 5.305 4.640 0.002 0.000 0.268 60 D C 1.159 177.475 176.300 0.026 0.000 1.176 60 D CA -0.194 53.824 54.000 0.030 0.000 1.080 60 D CB 0.081 40.897 40.800 0.027 0.000 1.186 60 D HN 0.514 nan 8.370 nan 0.000 0.619 61 A N -0.443 122.390 122.820 0.021 0.000 1.969 61 A HA 0.129 4.450 4.320 0.002 0.000 0.218 61 A C 2.066 179.660 177.584 0.017 0.000 1.169 61 A CA 1.935 53.983 52.037 0.018 0.000 0.635 61 A CB -1.357 17.652 19.000 0.015 0.000 0.810 61 A HN 0.647 nan 8.150 nan 0.000 0.445 62 A N -1.597 121.234 122.820 0.017 0.000 2.216 62 A HA 0.349 4.670 4.320 0.002 0.000 0.214 62 A C 1.908 179.502 177.584 0.016 0.000 1.160 62 A CA 1.369 53.415 52.037 0.015 0.000 0.725 62 A CB -1.065 17.944 19.000 0.015 0.000 0.784 62 A HN 1.912 nan 8.150 nan 0.000 0.472 63 G N -0.863 107.950 108.800 0.021 0.000 2.143 63 G HA2 -0.275 3.686 3.960 0.002 0.000 0.248 63 G HA3 -0.275 3.686 3.960 0.002 0.000 0.248 63 G C -0.017 174.899 174.900 0.027 0.000 0.991 63 G CA 0.436 45.551 45.100 0.024 0.000 0.689 63 G HN 0.718 nan 8.290 nan 0.000 0.522 64 E N -0.058 120.160 120.200 0.029 0.000 2.338 64 E HA 0.394 4.745 4.350 0.002 0.000 0.272 64 E C 0.468 177.097 176.600 0.048 0.000 1.029 64 E CA -0.547 55.872 56.400 0.033 0.000 0.872 64 E CB 0.829 30.547 29.700 0.030 0.000 1.015 64 E HN 0.089 nan 8.360 nan 0.000 0.417 65 V N 7.098 127.045 119.914 0.055 0.000 2.387 65 V HA -0.003 4.118 4.120 0.002 0.000 0.260 65 V C 1.079 177.232 176.094 0.099 0.000 1.054 65 V CA 0.254 62.605 62.300 0.084 0.000 0.967 65 V CB 0.438 32.311 31.823 0.084 0.000 1.036 65 V HN 0.715 nan 8.190 nan 0.000 0.481 66 L N 4.240 125.524 121.223 0.102 0.000 2.529 66 L HA 0.480 4.821 4.340 0.002 0.000 0.223 66 L C 1.063 178.009 176.870 0.126 0.000 1.113 66 L CA 0.619 55.517 54.840 0.096 0.000 0.861 66 L CB -0.021 42.081 42.059 0.072 0.000 1.012 66 L HN 0.789 nan 8.230 nan 0.000 0.461 67 G N -0.771 108.136 108.800 0.177 0.000 2.387 67 G HA2 0.407 4.368 3.960 0.002 0.000 0.294 67 G HA3 0.407 4.368 3.960 0.002 0.000 0.294 67 G C -2.158 172.938 174.900 0.327 0.000 1.509 67 G CA -0.444 44.788 45.100 0.220 0.000 0.806 67 G HN -0.017 nan 8.290 nan 0.000 0.546 68 Y N -1.762 118.660 120.300 0.203 0.000 2.638 68 Y HA 0.910 5.461 4.550 0.002 0.000 0.335 68 Y C -0.419 175.659 175.900 0.296 0.000 1.155 68 Y CA -1.035 57.206 58.100 0.236 0.000 1.046 68 Y CB 1.416 40.033 38.460 0.262 0.000 1.303 68 Y HN 1.672 nan 8.280 nan 0.000 0.460 69 A N 1.298 124.323 122.820 0.341 0.000 2.606 69 A HA 0.863 5.184 4.320 0.002 0.000 0.293 69 A C -1.123 176.667 177.584 0.343 0.000 1.082 69 A CA 0.002 52.178 52.037 0.231 0.000 0.685 69 A CB 1.604 20.680 19.000 0.128 0.000 1.284 69 A HN 1.408 nan 8.150 nan 0.000 0.408 70 S N -1.039 114.860 115.700 0.332 0.000 2.655 70 S HA 0.830 5.301 4.470 0.002 0.000 0.266 70 S C -1.935 172.834 174.600 0.283 0.000 1.149 70 S CA -0.074 58.269 58.200 0.237 0.000 0.818 70 S CB 1.057 64.504 63.200 0.411 0.000 1.130 70 S HN 1.874 nan 8.310 nan 0.000 0.476 71 Y N -1.225 119.172 120.300 0.163 0.000 2.638 71 Y HA 0.871 5.422 4.550 0.002 0.000 0.335 71 Y C -0.084 175.767 175.900 -0.083 0.000 1.155 71 Y CA -0.521 57.620 58.100 0.068 0.000 1.046 71 Y CB 0.838 39.306 38.460 0.013 0.000 1.303 71 Y HN 0.950 nan 8.280 nan 0.000 0.460 72 G N -0.122 108.782 108.800 0.173 0.000 2.782 72 G HA2 0.362 4.323 3.960 0.002 0.000 0.304 72 G HA3 0.362 4.323 3.960 0.002 0.000 0.304 72 G C -1.852 173.122 174.900 0.122 0.000 1.315 72 G CA -1.089 44.066 45.100 0.092 0.000 0.791 72 G HN 0.579 nan 8.290 nan 0.000 0.519 73 D N -0.375 120.201 120.400 0.294 0.000 2.455 73 D HA 0.095 4.736 4.640 0.002 0.000 0.241 73 D C 0.205 176.663 176.300 0.264 0.000 1.138 73 D CA -0.207 53.959 54.000 0.276 0.000 0.877 73 D CB 1.867 42.823 40.800 0.260 0.000 1.187 73 D HN 0.388 nan 8.370 nan 0.000 0.451 74 W N 3.695 125.028 121.300 0.055 0.000 2.501 74 W HA 0.038 4.699 4.660 0.002 0.000 0.309 74 W C 0.224 176.691 176.519 -0.087 0.000 1.165 74 W CA 0.681 58.026 57.345 0.000 0.000 1.381 74 W CB 0.297 29.759 29.460 0.003 0.000 1.142 74 W HN 0.152 nan 8.180 nan 0.000 0.509 75 R N 0.921 121.175 120.500 -0.409 0.000 2.599 75 R HA 0.240 4.581 4.340 0.002 0.000 0.295 75 R C -2.103 174.020 176.300 -0.293 0.000 0.963 75 R CA -1.961 53.735 56.100 -0.673 0.000 0.883 75 R CB 1.757 31.178 30.300 -1.465 0.000 1.171 75 R HN -0.174 nan 8.270 nan 0.000 0.450 76 P HA 0.033 nan 4.420 nan 0.000 0.232 76 P C -1.209 175.567 177.300 -0.873 0.000 1.738 76 P CA 0.487 63.265 63.100 -0.536 0.000 0.948 76 P CB -0.269 31.093 31.700 -0.564 0.000 1.943 77 F N -0.553 119.497 119.950 0.167 0.000 2.596 77 F HA 0.215 4.743 4.527 0.001 0.000 0.311 77 F C 1.573 177.513 175.800 0.235 0.000 1.116 77 F CA -0.942 57.191 58.000 0.222 0.000 0.957 77 F CB 1.505 40.696 39.000 0.318 0.000 1.250 77 F HN -0.133 nan 8.300 nan 0.000 0.444 78 E N 0.763 121.138 120.200 0.292 0.000 2.171 78 E HA -0.150 4.201 4.350 0.002 0.000 0.197 78 E C 2.009 178.700 176.600 0.152 0.000 0.997 78 E CA 1.315 57.826 56.400 0.185 0.000 0.810 78 E CB -0.226 29.544 29.700 0.117 0.000 0.738 78 E HN 0.916 nan 8.360 nan 0.000 0.467 79 G N 0.322 109.184 108.800 0.103 0.000 2.498 79 G HA2 -0.187 3.774 3.960 0.002 0.000 0.219 79 G HA3 -0.187 3.774 3.960 0.002 0.000 0.219 79 G C 0.794 175.568 174.900 -0.209 0.000 1.119 79 G CA 0.232 45.262 45.100 -0.117 0.000 0.766 79 G HN 0.235 nan 8.290 nan 0.000 0.552 80 F N 0.368 120.424 119.950 0.177 0.000 2.641 80 F HA 0.218 4.745 4.527 0.002 0.000 0.302 80 F C 2.311 178.233 175.800 0.204 0.000 1.098 80 F CA -0.418 57.713 58.000 0.219 0.000 1.318 80 F CB 0.315 39.479 39.000 0.273 0.000 1.035 80 F HN 0.079 nan 8.300 nan 0.000 0.551 81 R N 0.006 120.671 120.500 0.275 0.000 2.303 81 R HA -0.063 4.278 4.340 0.002 0.000 0.225 81 R C 1.847 178.269 176.300 0.204 0.000 1.114 81 R CA 1.361 57.599 56.100 0.230 0.000 1.007 81 R CB -0.971 29.425 30.300 0.161 0.000 0.861 81 R HN 0.299 nan 8.270 nan 0.000 0.471 82 G N 0.250 109.163 108.800 0.187 0.000 3.042 82 G HA2 0.021 3.982 3.960 0.002 0.000 0.212 82 G HA3 0.021 3.982 3.960 0.002 0.000 0.212 82 G C -0.200 174.815 174.900 0.192 0.000 1.166 82 G CA -0.020 45.182 45.100 0.169 0.000 0.767 82 G HN 0.251 nan 8.290 nan 0.000 0.546 83 T N 0.512 115.212 114.554 0.245 0.000 2.829 83 T HA 0.552 4.903 4.350 0.002 0.000 0.280 83 T C -0.506 174.311 174.700 0.195 0.000 0.999 83 T CA -0.431 61.800 62.100 0.218 0.000 0.983 83 T CB 2.270 71.361 68.868 0.370 0.000 0.968 83 T HN 0.330 nan 8.240 nan 0.000 0.446 84 V N 0.420 120.358 119.914 0.040 0.000 2.962 84 V HA 0.750 4.871 4.120 0.002 0.000 0.313 84 V C -0.690 175.422 176.094 0.031 0.000 1.099 84 V CA -1.130 61.173 62.300 0.005 0.000 0.971 84 V CB 2.106 33.761 31.823 -0.280 0.000 1.028 84 V HN 0.909 nan 8.190 nan 0.000 0.430 85 E N 2.026 122.297 120.200 0.120 0.000 2.151 85 E HA 0.549 4.900 4.350 0.002 0.000 0.275 85 E C -0.970 175.711 176.600 0.134 0.000 0.936 85 E CA -0.609 55.834 56.400 0.072 0.000 0.777 85 E CB 1.216 31.011 29.700 0.157 0.000 1.108 85 E HN 1.091 nan 8.360 nan 0.000 0.401 86 H N 0.530 119.641 119.070 0.070 0.000 2.676 86 H HA 0.742 5.299 4.556 0.002 0.000 0.352 86 H C -1.037 174.306 175.328 0.025 0.000 1.193 86 H CA -0.878 55.249 56.048 0.131 0.000 1.243 86 H CB 1.792 31.651 29.762 0.161 0.000 1.751 86 H HN 0.215 nan 8.280 nan 0.000 0.567 87 S N 0.447 116.186 115.700 0.065 0.000 2.541 87 S HA 0.544 5.015 4.470 0.002 0.000 0.271 87 S C -1.432 173.027 174.600 -0.236 0.000 1.133 87 S CA -0.847 57.227 58.200 -0.210 0.000 0.876 87 S CB 1.930 65.037 63.200 -0.155 0.000 1.105 87 S HN 0.558 nan 8.310 nan 0.000 0.470 88 V N 2.814 122.402 119.914 -0.542 0.000 2.577 88 V HA 0.535 4.656 4.120 0.002 0.000 0.303 88 V C -1.888 173.786 176.094 -0.701 0.000 1.042 88 V CA -0.637 61.411 62.300 -0.421 0.000 0.872 88 V CB 1.344 33.059 31.823 -0.180 0.000 0.998 88 V HN 0.909 nan 8.190 nan 0.000 0.423 89 Y N 2.953 123.060 120.300 -0.322 0.000 2.338 89 Y HA 0.685 5.236 4.550 0.002 0.000 0.333 89 Y C -0.188 175.632 175.900 -0.134 0.000 0.968 89 Y CA -0.998 56.936 58.100 -0.277 0.000 1.123 89 Y CB 2.096 40.276 38.460 -0.467 0.000 1.165 89 Y HN 0.355 nan 8.280 nan 0.000 0.452 90 V N 4.027 123.982 119.914 0.069 0.000 2.435 90 V HA 0.420 4.541 4.120 0.002 0.000 0.290 90 V C 0.184 176.333 176.094 0.091 0.000 1.030 90 V CA -1.196 61.147 62.300 0.071 0.000 0.881 90 V CB 1.558 33.399 31.823 0.031 0.000 0.983 90 V HN 0.726 nan 8.190 nan 0.000 0.445 91 R N 2.157 122.718 120.500 0.101 0.000 2.585 91 R HA -0.033 4.308 4.340 0.002 0.000 0.275 91 R C 1.156 177.492 176.300 0.061 0.000 1.018 91 R CA 0.195 56.348 56.100 0.089 0.000 1.072 91 R CB 0.261 30.612 30.300 0.085 0.000 0.953 91 R HN 0.894 nan 8.270 nan 0.000 0.419 92 D N 1.871 122.302 120.400 0.053 0.000 2.154 92 D HA -0.259 4.382 4.640 0.002 0.000 0.190 92 D C 1.083 177.400 176.300 0.028 0.000 1.003 92 D CA 2.318 56.339 54.000 0.036 0.000 0.849 92 D CB 0.110 40.928 40.800 0.030 0.000 0.942 92 D HN 0.733 nan 8.370 nan 0.000 0.446 93 D N -0.905 119.512 120.400 0.028 0.000 2.371 93 D HA -0.140 4.501 4.640 0.002 0.000 0.221 93 D C 1.013 177.327 176.300 0.023 0.000 0.986 93 D CA 0.459 54.472 54.000 0.022 0.000 0.899 93 D CB -0.143 40.670 40.800 0.022 0.000 0.902 93 D HN 0.342 nan 8.370 nan 0.000 0.530 94 Q N 0.411 120.228 119.800 0.030 0.000 2.280 94 Q HA 0.170 4.511 4.340 0.002 0.000 0.201 94 Q C 0.372 176.386 176.000 0.023 0.000 0.890 94 Q CA -0.107 55.714 55.803 0.029 0.000 0.947 94 Q CB 0.584 29.345 28.738 0.039 0.000 1.081 94 Q HN 0.363 nan 8.270 nan 0.000 0.502 95 R N -0.216 120.296 120.500 0.020 0.000 2.694 95 R HA 0.263 4.604 4.340 0.002 0.000 0.268 95 R C 0.929 177.234 176.300 0.008 0.000 1.061 95 R CA 0.777 56.885 56.100 0.013 0.000 1.133 95 R CB 0.203 30.509 30.300 0.011 0.000 1.020 95 R HN 0.298 nan 8.270 nan 0.000 0.475 96 G N 1.239 110.041 108.800 0.004 0.000 2.160 96 G HA2 -0.318 3.643 3.960 0.002 0.000 0.251 96 G HA3 -0.318 3.643 3.960 0.002 0.000 0.251 96 G C 0.295 175.197 174.900 0.004 0.000 1.008 96 G CA 0.529 45.630 45.100 0.002 0.000 0.724 96 G HN 0.632 nan 8.290 nan 0.000 0.514 97 K N -0.809 119.594 120.400 0.005 0.000 2.483 97 K HA 0.448 4.769 4.320 0.002 0.000 0.206 97 K C 1.649 178.252 176.600 0.005 0.000 1.086 97 K CA 0.173 56.464 56.287 0.007 0.000 1.052 97 K CB 1.025 33.532 32.500 0.012 0.000 0.904 97 K HN 1.229 nan 8.250 nan 0.000 0.557 98 G N 1.759 110.559 108.800 -0.001 0.000 2.148 98 G HA2 -0.285 3.676 3.960 0.002 0.000 0.254 98 G HA3 -0.285 3.676 3.960 0.002 0.000 0.254 98 G C 0.743 175.641 174.900 -0.004 0.000 0.981 98 G CA 0.218 45.314 45.100 -0.005 0.000 0.670 98 G HN 0.233 nan 8.290 nan 0.000 0.528 99 L N 0.091 121.315 121.223 0.002 0.000 2.141 99 L HA 0.063 4.404 4.340 0.002 0.000 0.209 99 L C 3.042 179.910 176.870 -0.004 0.000 1.094 99 L CA 1.577 56.422 54.840 0.010 0.000 0.763 99 L CB -0.783 41.291 42.059 0.025 0.000 0.908 99 L HN 0.357 nan 8.230 nan 0.000 0.437 100 G N -0.028 108.759 108.800 -0.022 0.000 2.418 100 G HA2 -0.187 3.774 3.960 0.002 0.000 0.217 100 G HA3 -0.187 3.774 3.960 0.002 0.000 0.217 100 G C 1.606 176.462 174.900 -0.074 0.000 1.158 100 G CA 0.872 45.940 45.100 -0.054 0.000 0.771 100 G HN 0.179 nan 8.290 nan 0.000 0.545 101 V N 0.413 120.291 119.914 -0.060 0.000 2.295 101 V HA -0.243 3.878 4.120 0.002 0.000 0.246 101 V C 2.871 178.942 176.094 -0.039 0.000 1.049 101 V CA 2.171 64.435 62.300 -0.060 0.000 1.024 101 V CB -0.668 31.132 31.823 -0.039 0.000 0.648 101 V HN 0.404 nan 8.190 nan 0.000 0.447 102 Q N -0.528 119.261 119.800 -0.018 0.000 2.061 102 Q HA -0.197 4.144 4.340 0.002 0.000 0.204 102 Q C 2.329 178.331 176.000 0.003 0.000 0.984 102 Q CA 1.733 57.535 55.803 -0.002 0.000 0.846 102 Q CB -0.240 28.505 28.738 0.010 0.000 0.902 102 Q HN 0.552 nan 8.270 nan 0.000 0.421 103 L N -0.136 121.088 121.223 0.001 0.000 2.027 103 L HA -0.198 4.143 4.340 0.002 0.000 0.206 103 L C 2.333 179.200 176.870 -0.004 0.000 1.074 103 L CA 0.500 55.350 54.840 0.016 0.000 0.745 103 L CB -0.373 41.700 42.059 0.023 0.000 0.898 103 L HN 0.258 nan 8.230 nan 0.000 0.433 104 L N -0.361 120.829 121.223 -0.054 0.000 2.083 104 L HA -0.220 4.121 4.340 0.002 0.000 0.209 104 L C 2.542 179.382 176.870 -0.051 0.000 1.083 104 L CA 1.726 56.509 54.840 -0.096 0.000 0.752 104 L CB -0.613 41.318 42.059 -0.213 0.000 0.899 104 L HN 0.265 nan 8.230 nan 0.000 0.433 105 Q N -0.831 118.950 119.800 -0.032 0.000 2.084 105 Q HA -0.182 4.159 4.340 0.002 0.000 0.202 105 Q C 2.233 178.235 176.000 0.004 0.000 0.978 105 Q CA 1.663 57.458 55.803 -0.012 0.000 0.844 105 Q CB -0.359 28.373 28.738 -0.009 0.000 0.898 105 Q HN 0.676 nan 8.270 nan 0.000 0.426 106 A N 0.905 123.734 122.820 0.015 0.000 1.930 106 A HA -0.138 4.183 4.320 0.002 0.000 0.217 106 A C 2.051 179.669 177.584 0.056 0.000 1.175 106 A CA 0.892 52.949 52.037 0.034 0.000 0.627 106 A CB -0.590 18.434 19.000 0.040 0.000 0.815 106 A HN 0.286 nan 8.150 nan 0.000 0.443 107 L N -0.588 120.673 121.223 0.063 0.000 2.056 107 L HA -0.163 4.178 4.340 0.002 0.000 0.207 107 L C 2.501 179.439 176.870 0.114 0.000 1.078 107 L CA 1.391 56.308 54.840 0.129 0.000 0.749 107 L CB -0.421 41.711 42.059 0.122 0.000 0.901 107 L HN 0.411 nan 8.230 nan 0.000 0.433 108 I N -0.271 120.312 120.570 0.022 0.000 2.208 108 I HA -0.323 3.848 4.170 0.002 0.000 0.245 108 I C 2.380 178.495 176.117 -0.003 0.000 1.097 108 I CA 1.409 62.696 61.300 -0.022 0.000 1.363 108 I CB -0.246 37.734 38.000 -0.033 0.000 1.051 108 I HN 0.312 nan 8.210 nan 0.000 0.413 109 E N 0.243 120.455 120.200 0.019 0.000 2.106 109 E HA -0.178 4.173 4.350 0.002 0.000 0.192 109 E C 2.351 178.981 176.600 0.050 0.000 0.984 109 E CA 0.686 57.100 56.400 0.023 0.000 0.806 109 E CB 0.016 29.729 29.700 0.022 0.000 0.750 109 E HN 0.335 nan 8.360 nan 0.000 0.458 110 R N 0.429 120.983 120.500 0.091 0.000 2.075 110 R HA -0.033 4.308 4.340 0.002 0.000 0.232 110 R C 2.242 178.651 176.300 0.181 0.000 1.126 110 R CA 1.169 57.352 56.100 0.138 0.000 0.963 110 R CB -0.735 29.667 30.300 0.169 0.000 0.858 110 R HN 0.143 nan 8.270 nan 0.000 0.435 111 A N 1.092 124.011 122.820 0.165 0.000 1.902 111 A HA -0.176 4.145 4.320 0.002 0.000 0.217 111 A C 2.299 179.880 177.584 -0.006 0.000 1.181 111 A CA 1.511 53.551 52.037 0.005 0.000 0.623 111 A CB -0.438 18.386 19.000 -0.293 0.000 0.818 111 A HN 0.240 nan 8.150 nan 0.000 0.443 112 R N -0.474 120.021 120.500 -0.009 0.000 2.066 112 R HA -0.058 4.283 4.340 0.002 0.000 0.232 112 R C 2.275 178.589 176.300 0.023 0.000 1.131 112 R CA 1.345 57.440 56.100 -0.009 0.000 0.955 112 R CB -0.395 29.892 30.300 -0.022 0.000 0.851 112 R HN 0.425 nan 8.270 nan 0.000 0.432 113 A N 0.365 123.209 122.820 0.039 0.000 2.019 113 A HA -0.206 4.115 4.320 0.002 0.000 0.219 113 A C 1.921 179.542 177.584 0.062 0.000 1.164 113 A CA 1.353 53.418 52.037 0.046 0.000 0.644 113 A CB -0.403 18.627 19.000 0.049 0.000 0.805 113 A HN 0.528 nan 8.150 nan 0.000 0.449 114 Q N -1.213 118.639 119.800 0.087 0.000 2.444 114 Q HA 0.243 4.584 4.340 0.002 0.000 0.206 114 Q C 1.038 177.092 176.000 0.089 0.000 0.948 114 Q CA 0.617 56.486 55.803 0.111 0.000 0.946 114 Q CB -0.260 28.591 28.738 0.189 0.000 1.027 114 Q HN 0.832 nan 8.270 nan 0.000 0.513 115 G N 0.617 109.454 108.800 0.063 0.000 2.148 115 G HA2 -0.281 3.680 3.960 0.002 0.000 0.254 115 G HA3 -0.281 3.680 3.960 0.002 0.000 0.254 115 G C -0.010 174.929 174.900 0.066 0.000 0.981 115 G CA 0.315 45.449 45.100 0.057 0.000 0.670 115 G HN 0.328 nan 8.290 nan 0.000 0.528 116 L N -1.116 120.139 121.223 0.054 0.000 2.473 116 L HA 0.424 4.765 4.340 0.002 0.000 0.268 116 L C 1.706 178.620 176.870 0.073 0.000 1.215 116 L CA -0.132 54.736 54.840 0.047 0.000 0.823 116 L CB 0.555 42.587 42.059 -0.046 0.000 1.099 116 L HN 0.255 nan 8.230 nan 0.000 0.483 117 H N 0.175 119.227 119.070 -0.031 0.000 2.422 117 H HA 0.315 4.872 4.556 0.002 0.000 0.303 117 H C -0.499 174.788 175.328 -0.068 0.000 1.033 117 H CA 0.385 56.410 56.048 -0.038 0.000 1.335 117 H CB 0.717 30.473 29.762 -0.010 0.000 1.458 117 H HN 0.202 nan 8.280 nan 0.000 0.556 118 V N 1.621 121.484 119.914 -0.085 0.000 2.760 118 V HA 0.312 4.433 4.120 0.002 0.000 0.309 118 V C -0.728 175.284 176.094 -0.137 0.000 1.077 118 V CA -0.724 61.469 62.300 -0.178 0.000 0.910 118 V CB 2.111 33.859 31.823 -0.125 0.000 1.008 118 V HN 0.204 nan 8.190 nan 0.000 0.424 119 M N 3.886 123.396 119.600 -0.151 0.000 2.227 119 M HA 0.614 5.095 4.480 0.002 0.000 0.335 119 M C -1.119 175.262 176.300 0.135 0.000 1.053 119 M CA -0.681 54.619 55.300 0.001 0.000 0.973 119 M CB 1.990 34.619 32.600 0.048 0.000 1.623 119 M HN 0.400 nan 8.290 nan 0.000 0.434 120 V N 2.595 122.538 119.914 0.048 0.000 2.459 120 V HA 0.783 4.904 4.120 0.002 0.000 0.295 120 V C -0.279 175.716 176.094 -0.166 0.000 1.029 120 V CA -0.736 61.489 62.300 -0.125 0.000 0.874 120 V CB 1.692 33.109 31.823 -0.676 0.000 0.985 120 V HN 0.921 nan 8.190 nan 0.000 0.438 121 A N 3.729 126.417 122.820 -0.220 0.000 2.318 121 A HA 0.887 5.208 4.320 0.002 0.000 0.317 121 A C -0.078 177.149 177.584 -0.595 0.000 1.159 121 A CA -0.432 51.256 52.037 -0.581 0.000 0.799 121 A CB 1.367 19.875 19.000 -0.820 0.000 1.194 121 A HN 1.281 nan 8.150 nan 0.000 0.479 122 A N 3.428 125.827 122.820 -0.701 0.000 2.273 122 A HA 0.674 4.995 4.320 0.002 0.000 0.320 122 A C -0.496 176.639 177.584 -0.748 0.000 1.358 122 A CA -0.233 51.219 52.037 -0.975 0.000 0.910 122 A CB -0.273 18.188 19.000 -0.898 0.000 1.159 122 A HN 0.719 nan 8.150 nan 0.000 0.526 123 I N 1.624 121.811 120.570 -0.638 0.000 2.474 123 I HA 0.260 4.431 4.170 0.002 0.000 0.294 123 I C 0.486 176.452 176.117 -0.251 0.000 1.005 123 I CA -0.685 60.359 61.300 -0.428 0.000 1.113 123 I CB 1.841 39.614 38.000 -0.380 0.000 1.289 123 I HN 0.628 nan 8.210 nan 0.000 0.436 124 E N 4.142 124.291 120.200 -0.084 0.000 2.415 124 E HA 0.016 4.367 4.350 0.002 0.000 0.260 124 E C 0.639 177.289 176.600 0.083 0.000 1.016 124 E CA 0.208 56.725 56.400 0.194 0.000 0.924 124 E CB 0.942 30.867 29.700 0.375 0.000 0.961 124 E HN 0.688 nan 8.360 nan 0.000 0.459 125 S N 3.259 119.017 115.700 0.098 0.000 2.407 125 S HA -0.187 4.284 4.470 0.002 0.000 0.235 125 S C 1.507 176.134 174.600 0.045 0.000 1.036 125 S CA 1.337 59.569 58.200 0.054 0.000 1.013 125 S CB -0.029 63.216 63.200 0.074 0.000 0.820 125 S HN 0.726 nan 8.310 nan 0.000 0.476 126 G N 0.989 109.826 108.800 0.062 0.000 2.813 126 G HA2 -0.055 3.906 3.960 0.002 0.000 0.209 126 G HA3 -0.055 3.906 3.960 0.002 0.000 0.209 126 G C 0.573 175.493 174.900 0.032 0.000 1.150 126 G CA -0.234 44.893 45.100 0.045 0.000 0.785 126 G HN 0.365 nan 8.290 nan 0.000 0.535 127 N N 1.500 120.218 118.700 0.029 0.000 3.050 127 N HA 0.309 5.050 4.740 0.002 0.000 0.289 127 N C 1.631 177.140 175.510 -0.002 0.000 1.209 127 N CA 0.253 53.311 53.050 0.013 0.000 1.154 127 N CB 0.590 39.080 38.487 0.005 0.000 1.444 127 N HN 0.099 nan 8.380 nan 0.000 0.529 128 A N 2.193 125.016 122.820 0.005 0.000 1.978 128 A HA -0.139 4.182 4.320 0.002 0.000 0.220 128 A C 2.191 179.778 177.584 0.004 0.000 1.170 128 A CA 1.783 53.823 52.037 0.004 0.000 0.636 128 A CB -0.512 18.492 19.000 0.007 0.000 0.810 128 A HN 0.582 nan 8.150 nan 0.000 0.448 129 A N -0.861 121.961 122.820 0.002 0.000 1.877 129 A HA -0.128 4.193 4.320 0.002 0.000 0.216 129 A C 2.505 180.092 177.584 0.005 0.000 1.186 129 A CA 2.226 54.264 52.037 0.001 0.000 0.620 129 A CB -1.032 17.967 19.000 -0.002 0.000 0.822 129 A HN 0.558 nan 8.150 nan 0.000 0.443 130 S N -0.555 115.148 115.700 0.004 0.000 2.368 130 S HA -0.099 4.372 4.470 0.002 0.000 0.224 130 S C 1.906 176.561 174.600 0.092 0.000 1.029 130 S CA 1.355 59.575 58.200 0.033 0.000 0.988 130 S CB -0.533 62.649 63.200 -0.030 0.000 0.838 130 S HN 0.470 nan 8.310 nan 0.000 0.462 131 I N 1.175 121.747 120.570 0.004 0.000 2.226 131 I HA -0.107 4.064 4.170 0.002 0.000 0.245 131 I C 2.644 178.791 176.117 0.049 0.000 1.100 131 I CA 1.187 62.482 61.300 -0.007 0.000 1.374 131 I CB -0.785 37.200 38.000 -0.024 0.000 1.057 131 I HN 0.437 nan 8.210 nan 0.000 0.413 132 G N 1.028 109.850 108.800 0.036 0.000 2.402 132 G HA2 -0.245 3.716 3.960 0.002 0.000 0.216 132 G HA3 -0.245 3.716 3.960 0.002 0.000 0.216 132 G C 1.649 176.566 174.900 0.028 0.000 1.162 132 G CA 0.558 45.676 45.100 0.032 0.000 0.777 132 G HN 0.274 nan 8.290 nan 0.000 0.539 133 L N 0.203 121.432 121.223 0.010 0.000 2.013 133 L HA -0.143 4.198 4.340 0.002 0.000 0.212 133 L C 2.586 179.389 176.870 -0.113 0.000 1.073 133 L CA 2.155 56.955 54.840 -0.067 0.000 0.753 133 L CB -0.862 41.123 42.059 -0.124 0.000 0.890 133 L HN 0.332 nan 8.230 nan 0.000 0.432 134 H N -0.592 118.409 119.070 -0.115 0.000 2.357 134 H HA -0.130 4.427 4.556 0.002 0.000 0.301 134 H C 2.348 177.744 175.328 0.114 0.000 1.082 134 H CA 1.627 57.584 56.048 -0.152 0.000 1.342 134 H CB -0.032 29.480 29.762 -0.416 0.000 1.389 134 H HN 0.396 nan 8.280 nan 0.000 0.511 135 R N 1.539 122.151 120.500 0.187 0.000 2.091 135 R HA -0.098 4.243 4.340 0.002 0.000 0.238 135 R C 2.048 178.415 176.300 0.113 0.000 1.136 135 R CA 1.161 57.353 56.100 0.152 0.000 0.959 135 R CB -0.002 30.352 30.300 0.090 0.000 0.856 135 R HN 0.212 nan 8.270 nan 0.000 0.437 136 R N -0.009 120.536 120.500 0.074 0.000 2.316 136 R HA 0.030 4.371 4.340 0.002 0.000 0.202 136 R C 1.152 177.482 176.300 0.050 0.000 1.029 136 R CA 0.495 56.622 56.100 0.045 0.000 1.018 136 R CB 0.133 30.444 30.300 0.019 0.000 0.888 136 R HN 0.300 nan 8.270 nan 0.000 0.471 137 L N -0.550 120.733 121.223 0.100 0.000 2.910 137 L HA 0.266 4.607 4.340 0.002 0.000 0.252 137 L C 0.773 177.717 176.870 0.123 0.000 1.195 137 L CA 0.008 54.913 54.840 0.109 0.000 1.003 137 L CB 0.942 43.071 42.059 0.116 0.000 1.328 137 L HN 0.384 nan 8.230 nan 0.000 0.540 138 G N -0.408 108.451 108.800 0.098 0.000 2.176 138 G HA2 -0.289 3.672 3.960 0.002 0.000 0.232 138 G HA3 -0.289 3.672 3.960 0.002 0.000 0.232 138 G C 0.170 175.045 174.900 -0.041 0.000 0.986 138 G CA -0.487 44.609 45.100 -0.007 0.000 0.643 138 G HN 0.177 nan 8.290 nan 0.000 0.522 139 F N 1.593 121.550 119.950 0.011 0.000 2.471 139 F HA 0.540 5.068 4.527 0.002 0.000 0.353 139 F C 1.039 176.847 175.800 0.014 0.000 1.113 139 F CA 0.162 58.178 58.000 0.027 0.000 1.262 139 F CB 0.709 39.772 39.000 0.105 0.000 1.146 139 F HN 0.075 nan 8.300 nan 0.000 0.578 140 E N 2.613 122.898 120.200 0.142 0.000 2.238 140 E HA 0.403 4.753 4.350 0.002 0.000 0.267 140 E C -0.746 175.908 176.600 0.089 0.000 0.887 140 E CA -0.870 55.580 56.400 0.083 0.000 0.769 140 E CB 2.191 31.904 29.700 0.022 0.000 1.187 140 E HN 0.410 nan 8.360 nan 0.000 0.416 141 I N 1.890 122.501 120.570 0.069 0.000 2.618 141 I HA -0.066 4.105 4.170 0.002 0.000 0.284 141 I C 0.652 176.806 176.117 0.061 0.000 1.146 141 I CA 0.748 62.086 61.300 0.063 0.000 1.425 141 I CB 0.628 38.657 38.000 0.048 0.000 1.383 141 I HN 0.543 nan 8.210 nan 0.000 0.562 142 S N 3.387 119.136 115.700 0.081 0.000 2.733 142 S HA 0.365 4.836 4.470 0.002 0.000 0.247 142 S C 0.260 174.907 174.600 0.078 0.000 1.043 142 S CA -0.185 58.054 58.200 0.065 0.000 1.066 142 S CB 1.136 64.363 63.200 0.045 0.000 1.045 142 S HN 0.919 nan 8.310 nan 0.000 0.586 143 G N 1.064 109.940 108.800 0.127 0.000 2.596 143 G HA2 0.524 4.485 3.960 0.002 0.000 0.296 143 G HA3 0.524 4.485 3.960 0.002 0.000 0.296 143 G C -2.238 172.767 174.900 0.175 0.000 1.513 143 G CA -0.548 44.636 45.100 0.141 0.000 0.851 143 G HN -0.073 nan 8.290 nan 0.000 0.548 144 Q N 1.462 121.344 119.800 0.137 0.000 2.337 144 Q HA 0.379 4.720 4.340 0.002 0.000 0.260 144 Q C -0.669 175.405 176.000 0.124 0.000 0.982 144 Q CA -0.268 55.608 55.803 0.121 0.000 0.734 144 Q CB 1.973 30.756 28.738 0.076 0.000 1.272 144 Q HN 0.663 nan 8.270 nan 0.000 0.461 145 M N 4.487 124.185 119.600 0.164 0.000 2.027 145 M HA 0.327 4.808 4.480 0.002 0.000 0.329 145 M C -2.374 174.003 176.300 0.130 0.000 0.971 145 M CA -1.686 53.704 55.300 0.150 0.000 0.933 145 M CB 1.724 34.456 32.600 0.220 0.000 1.392 145 M HN 0.036 nan 8.290 nan 0.000 0.394 146 P HA 0.044 nan 4.420 nan 0.000 0.276 146 P C -0.616 176.684 177.300 -0.001 0.000 1.230 146 P CA 0.421 63.548 63.100 0.046 0.000 0.776 146 P CB 0.670 32.377 31.700 0.013 0.000 0.888 147 Q N 0.043 119.847 119.800 0.008 0.000 2.461 147 Q HA -0.173 4.168 4.340 0.002 0.000 0.273 147 Q C 0.882 176.842 176.000 -0.065 0.000 1.163 147 Q CA 0.760 56.515 55.803 -0.080 0.000 0.929 147 Q CB -2.384 26.096 28.738 -0.429 0.000 1.334 147 Q HN 0.531 nan 8.270 nan 0.000 0.499 148 V N -4.315 115.663 119.914 0.107 0.000 3.541 148 V HA 0.359 4.480 4.120 0.002 0.000 0.267 148 V C 0.925 177.195 176.094 0.294 0.000 1.213 148 V CA 1.059 63.459 62.300 0.167 0.000 1.149 148 V CB 0.668 32.624 31.823 0.222 0.000 0.822 148 V HN 0.364 nan 8.190 nan 0.000 0.462 149 G N 0.339 109.307 108.800 0.280 0.000 2.818 149 G HA2 0.731 4.692 3.960 0.002 0.000 0.286 149 G HA3 0.731 4.692 3.960 0.002 0.000 0.286 149 G C -1.435 173.436 174.900 -0.048 0.000 1.364 149 G CA -0.546 44.622 45.100 0.114 0.000 0.938 149 G HN 0.628 nan 8.290 nan 0.000 0.490 150 Q N -0.996 118.632 119.800 -0.287 0.000 2.386 150 Q HA 0.707 5.048 4.340 0.002 0.000 0.274 150 Q C -1.564 174.157 176.000 -0.464 0.000 1.011 150 Q CA -1.104 54.517 55.803 -0.302 0.000 0.867 150 Q CB 2.555 31.168 28.738 -0.208 0.000 1.409 150 Q HN 0.555 nan 8.270 nan 0.000 0.395 151 K N 1.594 121.705 120.400 -0.481 0.000 2.610 151 K HA 0.402 4.723 4.320 0.002 0.000 0.278 151 K C -1.345 175.002 176.600 -0.421 0.000 0.964 151 K CA -0.637 55.289 56.287 -0.602 0.000 0.859 151 K CB 1.107 33.071 32.500 -0.894 0.000 1.434 151 K HN 0.591 nan 8.250 nan 0.000 0.410 152 F N 1.196 121.042 119.950 -0.172 0.000 3.084 152 F HA -0.209 4.319 4.527 0.002 0.000 0.286 152 F C 0.999 176.702 175.800 -0.162 0.000 0.855 152 F CA 1.663 59.578 58.000 -0.142 0.000 1.091 152 F CB -2.061 36.865 39.000 -0.124 0.000 1.177 152 F HN 0.972 nan 8.300 nan 0.000 0.542 153 G N -0.082 108.662 108.800 -0.093 0.000 2.155 153 G HA2 -0.337 3.624 3.960 0.002 0.000 0.257 153 G HA3 -0.337 3.624 3.960 0.002 0.000 0.257 153 G C 0.347 175.097 174.900 -0.249 0.000 0.983 153 G CA 0.484 45.484 45.100 -0.167 0.000 0.676 153 G HN 0.960 nan 8.290 nan 0.000 0.528 154 R N -1.590 118.763 120.500 -0.246 0.000 2.837 154 R HA 0.659 5.000 4.340 0.002 0.000 0.271 154 R C -0.424 175.702 176.300 -0.289 0.000 0.993 154 R CA -1.457 54.481 56.100 -0.270 0.000 0.931 154 R CB 1.073 31.315 30.300 -0.096 0.000 1.206 154 R HN 0.137 nan 8.270 nan 0.000 0.474 155 W N 1.658 122.901 121.300 -0.094 0.000 2.218 155 W HA 0.391 5.051 4.660 0.001 0.000 0.326 155 W C -0.197 176.230 176.519 -0.152 0.000 1.276 155 W CA -0.673 56.601 57.345 -0.118 0.000 1.210 155 W CB 0.787 30.211 29.460 -0.060 0.000 1.143 155 W HN 0.170 nan 8.180 nan 0.000 0.563 156 L N 2.963 124.210 121.223 0.039 0.000 2.354 156 L HA 0.415 4.756 4.340 0.002 0.000 0.269 156 L C -0.529 176.395 176.870 0.089 0.000 1.005 156 L CA -1.164 53.614 54.840 -0.104 0.000 0.819 156 L CB 1.535 43.199 42.059 -0.658 0.000 1.311 156 L HN 0.262 nan 8.230 nan 0.000 0.423 157 D N 1.969 122.477 120.400 0.181 0.000 2.181 157 D HA 0.552 5.193 4.640 0.002 0.000 0.248 157 D C -0.920 175.584 176.300 0.339 0.000 1.020 157 D CA -0.277 53.858 54.000 0.225 0.000 0.891 157 D CB 2.640 43.522 40.800 0.138 0.000 1.187 157 D HN 0.035 nan 8.370 nan 0.000 0.443 158 L N 1.127 122.512 121.223 0.270 0.000 2.333 158 L HA 0.394 4.735 4.340 0.002 0.000 0.280 158 L C -0.536 176.354 176.870 0.033 0.000 1.004 158 L CA -0.177 54.725 54.840 0.103 0.000 0.820 158 L CB 1.885 43.958 42.059 0.023 0.000 1.247 158 L HN 0.213 nan 8.230 nan 0.000 0.416 159 T N 5.132 119.626 114.554 -0.100 0.000 2.794 159 T HA 0.529 4.880 4.350 0.002 0.000 0.280 159 T C -0.677 173.894 174.700 -0.216 0.000 0.987 159 T CA 0.027 62.093 62.100 -0.056 0.000 0.993 159 T CB 0.342 69.177 68.868 -0.055 0.000 0.939 159 T HN 0.196 nan 8.240 nan 0.000 0.449 160 F N 2.954 122.865 119.950 -0.066 0.000 2.421 160 F HA 0.653 5.181 4.527 0.001 0.000 0.337 160 F C 0.459 176.207 175.800 -0.086 0.000 1.105 160 F CA -0.820 57.121 58.000 -0.097 0.000 1.049 160 F CB 1.372 40.339 39.000 -0.056 0.000 1.139 160 F HN 0.234 nan 8.300 nan 0.000 0.479 161 M N 3.050 122.675 119.600 0.043 0.000 2.593 161 M HA 0.488 4.969 4.480 0.002 0.000 0.290 161 M C -1.277 175.150 176.300 0.212 0.000 1.244 161 M CA -0.779 54.581 55.300 0.100 0.000 0.857 161 M CB 3.071 35.686 32.600 0.027 0.000 1.738 161 M HN 0.662 nan 8.290 nan 0.000 0.461 162 Q N 1.526 121.475 119.800 0.248 0.000 2.435 162 Q HA 0.799 5.140 4.340 0.002 0.000 0.282 162 Q C -2.165 173.709 176.000 -0.210 0.000 1.020 162 Q CA -1.142 54.732 55.803 0.118 0.000 0.820 162 Q CB 2.772 31.479 28.738 -0.051 0.000 1.436 162 Q HN 0.631 nan 8.270 nan 0.000 0.395 163 L N 2.253 123.135 121.223 -0.568 0.000 2.376 163 L HA 0.515 4.856 4.340 0.002 0.000 0.275 163 L C -1.531 175.053 176.870 -0.477 0.000 0.987 163 L CA -0.351 54.019 54.840 -0.784 0.000 0.828 163 L CB 1.924 43.065 42.059 -1.530 0.000 1.249 163 L HN 0.826 nan 8.230 nan 0.000 0.409 164 N N 5.045 123.520 118.700 -0.375 0.000 2.408 164 N HA 0.186 4.927 4.740 0.002 0.000 0.257 164 N C 0.617 175.929 175.510 -0.330 0.000 1.064 164 N CA -0.046 52.774 53.050 -0.383 0.000 0.952 164 N CB 0.992 39.282 38.487 -0.328 0.000 1.093 164 N HN 0.846 nan 8.380 nan 0.000 0.490 165 L N 1.549 122.580 121.223 -0.320 0.000 2.395 165 L HA 0.096 4.437 4.340 0.002 0.000 0.218 165 L C 0.349 177.141 176.870 -0.131 0.000 1.130 165 L CA 0.682 55.398 54.840 -0.207 0.000 0.826 165 L CB 0.006 41.967 42.059 -0.164 0.000 0.941 165 L HN 0.434 nan 8.230 nan 0.000 0.451 166 D N -1.514 118.807 120.400 -0.132 0.000 2.714 166 D HA 0.171 4.812 4.640 0.002 0.000 0.264 166 D C -1.945 174.360 176.300 0.008 0.000 1.231 166 D CA -1.407 52.583 54.000 -0.017 0.000 0.802 166 D CB 0.899 41.750 40.800 0.086 0.000 1.319 166 D HN -0.183 nan 8.370 nan 0.000 0.528 167 P HA -0.118 nan 4.420 nan 0.000 0.218 167 P C 1.303 178.616 177.300 0.021 0.000 1.146 167 P CA 1.347 64.432 63.100 -0.024 0.000 0.813 167 P CB 0.163 31.833 31.700 -0.051 0.000 0.778 168 T N -4.290 110.275 114.554 0.019 0.000 3.148 168 T HA 0.005 4.356 4.350 0.002 0.000 0.253 168 T C 0.987 175.705 174.700 0.030 0.000 1.134 168 T CA -0.140 61.971 62.100 0.019 0.000 1.051 168 T CB -0.531 68.341 68.868 0.006 0.000 0.959 168 T HN -0.025 nan 8.240 nan 0.000 0.525 169 R N 1.567 122.103 120.500 0.061 0.000 2.419 169 R HA 0.333 4.674 4.340 0.002 0.000 0.305 169 R C 0.572 176.890 176.300 0.031 0.000 1.242 169 R CA -0.147 55.980 56.100 0.044 0.000 1.105 169 R CB -0.089 30.248 30.300 0.062 0.000 1.116 169 R HN 0.188 nan 8.270 nan 0.000 0.523 170 S N 1.846 117.550 115.700 0.008 0.000 2.447 170 S HA -0.019 4.452 4.470 0.002 0.000 0.233 170 S C 0.433 175.014 174.600 -0.031 0.000 1.006 170 S CA 1.049 59.248 58.200 -0.002 0.000 0.957 170 S CB 0.231 63.429 63.200 -0.003 0.000 0.773 170 S HN 0.711 nan 8.310 nan 0.000 0.507 171 A N 1.435 124.222 122.820 -0.055 0.000 2.549 171 A HA 0.676 4.997 4.320 0.002 0.000 0.297 171 A C -2.636 174.883 177.584 -0.107 0.000 1.061 171 A CA -1.547 50.445 52.037 -0.076 0.000 0.690 171 A CB 0.628 19.599 19.000 -0.049 0.000 1.287 171 A HN 0.109 nan 8.150 nan 0.000 0.402 172 P HA 0.000 nan 4.420 nan 0.000 0.216 172 P CA 0.000 63.023 63.100 -0.128 0.000 0.800 172 P CB 0.000 31.628 31.700 -0.120 0.000 0.726