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 1jnw_1_A DATA FIRST_RESID 5 DATA SEQUENCE DELQQIAHLR REYTKGGLRR RDLPADPLTL FERWLSQACE AKLADPTAXV DATA SEQUENCE VATVDEHGQP YQRIVLLKHY DEKGXVFYTN LGSRKAHQIE NNPRVSLLFP DATA SEQUENCE WHTLERQVXV IGKAERLSTL EVXKYFHSRP RDSQIGAWVS KQSSRISARG DATA SEQUENCE ILESKFLELK QKFQQGEVPL PSFWGGFRVS LEQIEFWQGG EHRLHDRFLY DATA SEQUENCE QRENDAWKID RLAP 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.310 176.300 0.016 0.000 2.045 5 D CA 0.000 54.006 54.000 0.010 0.000 0.868 5 D CB 0.000 40.804 40.800 0.007 0.000 0.688 6 E N 2.319 122.532 120.200 0.022 0.000 2.319 6 E HA 0.389 4.741 4.350 0.003 0.000 0.268 6 E C -0.264 176.360 176.600 0.039 0.000 1.050 6 E CA -0.576 55.846 56.400 0.036 0.000 0.878 6 E CB 1.714 31.438 29.700 0.040 0.000 1.066 6 E HN 0.383 nan 8.360 nan 0.000 0.406 7 L N 1.594 122.850 121.223 0.056 0.000 2.461 7 L HA 0.042 4.384 4.340 0.003 0.000 0.272 7 L C 1.171 178.074 176.870 0.055 0.000 1.197 7 L CA -0.037 54.823 54.840 0.034 0.000 0.836 7 L CB 0.079 42.135 42.059 -0.004 0.000 1.105 7 L HN 0.567 nan 8.230 nan 0.000 0.477 8 Q N 0.967 120.782 119.800 0.025 0.000 2.395 8 Q HA -0.081 4.261 4.340 0.003 0.000 0.271 8 Q C 0.918 176.963 176.000 0.074 0.000 1.026 8 Q CA 0.353 56.178 55.803 0.036 0.000 0.900 8 Q CB 0.842 29.587 28.738 0.012 0.000 1.266 8 Q HN 0.499 nan 8.270 nan 0.000 0.430 9 Q N 2.605 122.455 119.800 0.084 0.000 2.133 9 Q HA -0.250 4.092 4.340 0.003 0.000 0.208 9 Q C 1.581 177.650 176.000 0.115 0.000 0.991 9 Q CA 2.100 57.973 55.803 0.116 0.000 0.867 9 Q CB -0.225 28.552 28.738 0.065 0.000 0.911 9 Q HN 0.859 nan 8.270 nan 0.000 0.417 10 I N -2.572 118.033 120.570 0.058 0.000 2.756 10 I HA -0.063 4.109 4.170 0.003 0.000 0.262 10 I C 2.098 178.220 176.117 0.009 0.000 1.225 10 I CA 1.017 62.339 61.300 0.038 0.000 1.472 10 I CB -0.575 37.435 38.000 0.017 0.000 1.094 10 I HN 0.035 nan 8.210 nan 0.000 0.454 11 A N 1.113 123.913 122.820 -0.033 0.000 2.024 11 A HA -0.190 4.132 4.320 0.003 0.000 0.220 11 A C 2.018 179.465 177.584 -0.229 0.000 1.164 11 A CA 1.421 53.368 52.037 -0.149 0.000 0.643 11 A CB -1.003 17.858 19.000 -0.232 0.000 0.806 11 A HN 0.628 nan 8.150 nan 0.000 0.451 12 H N -1.045 118.030 119.070 0.009 0.000 2.539 12 H HA 0.258 4.816 4.556 0.003 0.000 0.269 12 H C -0.043 175.292 175.328 0.012 0.000 0.980 12 H CA -0.031 56.022 56.048 0.009 0.000 1.152 12 H CB -0.029 29.738 29.762 0.007 0.000 1.407 12 H HN 0.322 nan 8.280 nan 0.000 0.564 13 L N 3.186 124.466 121.223 0.095 0.000 2.361 13 L HA 0.213 4.555 4.340 0.003 0.000 0.278 13 L C 0.495 177.398 176.870 0.055 0.000 1.113 13 L CA 0.231 55.114 54.840 0.072 0.000 0.849 13 L CB 0.380 42.473 42.059 0.057 0.000 1.155 13 L HN 0.266 nan 8.230 nan 0.000 0.452 14 R N 3.034 123.566 120.500 0.053 0.000 2.690 14 R HA 0.739 5.081 4.340 0.003 0.000 0.269 14 R C -1.454 174.850 176.300 0.005 0.000 1.037 14 R CA -1.184 54.935 56.100 0.032 0.000 0.877 14 R CB 1.812 32.124 30.300 0.020 0.000 1.255 14 R HN 0.481 nan 8.270 nan 0.000 0.467 15 R N 0.770 121.228 120.500 -0.069 0.000 2.584 15 R HA 0.257 4.599 4.340 0.003 0.000 0.276 15 R C -1.201 174.828 176.300 -0.451 0.000 1.046 15 R CA -0.689 55.329 56.100 -0.136 0.000 0.906 15 R CB 2.127 32.445 30.300 0.029 0.000 1.215 15 R HN 0.657 nan 8.270 nan 0.000 0.449 16 E N 2.852 122.869 120.200 -0.304 0.000 2.249 16 E HA 0.152 4.504 4.350 0.003 0.000 0.280 16 E C -1.081 175.349 176.600 -0.284 0.000 1.016 16 E CA -0.280 55.914 56.400 -0.343 0.000 0.830 16 E CB 0.968 30.590 29.700 -0.131 0.000 1.081 16 E HN 0.388 nan 8.360 nan 0.000 0.395 17 Y N 0.822 121.174 120.300 0.086 0.000 2.434 17 Y HA 0.157 4.709 4.550 0.004 0.000 0.341 17 Y C 1.332 177.234 175.900 0.003 0.000 0.965 17 Y CA -0.745 57.393 58.100 0.062 0.000 1.205 17 Y CB 0.775 39.295 38.460 0.099 0.000 1.121 17 Y HN 0.292 nan 8.280 nan 0.000 0.507 18 T N -2.512 112.112 114.554 0.117 0.000 3.145 18 T HA 0.202 4.554 4.350 0.003 0.000 0.281 18 T C 1.131 175.847 174.700 0.026 0.000 1.003 18 T CA -0.415 61.710 62.100 0.041 0.000 0.901 18 T CB 0.076 68.950 68.868 0.010 0.000 1.112 18 T HN 0.415 nan 8.240 nan 0.000 0.535 19 K N 1.020 121.441 120.400 0.034 0.000 2.097 19 K HA 0.314 4.636 4.320 0.003 0.000 0.206 19 K C 1.289 177.874 176.600 -0.025 0.000 1.049 19 K CA 1.130 57.414 56.287 -0.005 0.000 0.933 19 K CB -0.023 32.462 32.500 -0.024 0.000 0.717 19 K HN 0.582 nan 8.250 nan 0.000 0.442 20 G N -1.203 107.581 108.800 -0.026 0.000 2.490 20 G HA2 0.493 4.455 3.960 0.003 0.000 0.308 20 G HA3 0.493 4.455 3.960 0.003 0.000 0.308 20 G C -1.391 173.497 174.900 -0.019 0.000 1.286 20 G CA -0.376 44.709 45.100 -0.026 0.000 0.825 20 G HN 0.245 nan 8.290 nan 0.000 0.479 21 G N -1.731 107.073 108.800 0.006 0.000 2.727 21 G HA2 0.719 4.681 3.960 0.003 0.000 0.289 21 G HA3 0.719 4.681 3.960 0.003 0.000 0.289 21 G C -2.229 172.727 174.900 0.094 0.000 1.418 21 G CA -0.604 44.513 45.100 0.029 0.000 0.818 21 G HN 1.381 nan 8.290 nan 0.000 0.486 22 L N 0.309 121.621 121.223 0.148 0.000 2.482 22 L HA 0.749 5.091 4.340 0.003 0.000 0.269 22 L C -0.774 176.269 176.870 0.288 0.000 0.967 22 L CA -0.740 54.232 54.840 0.220 0.000 0.851 22 L CB 1.695 43.962 42.059 0.348 0.000 1.242 22 L HN 0.471 nan 8.230 nan 0.000 0.404 23 R N 3.054 123.638 120.500 0.140 0.000 2.732 23 R HA 0.470 4.813 4.340 0.003 0.000 0.278 23 R C 0.742 176.966 176.300 -0.126 0.000 0.976 23 R CA -0.799 55.383 56.100 0.137 0.000 0.963 23 R CB 1.329 31.674 30.300 0.075 0.000 1.150 23 R HN 0.694 nan 8.270 nan 0.000 0.478 24 R N 1.401 121.843 120.500 -0.097 0.000 2.139 24 R HA -0.166 4.176 4.340 0.003 0.000 0.243 24 R C 1.643 177.792 176.300 -0.253 0.000 1.145 24 R CA 1.965 57.845 56.100 -0.366 0.000 0.976 24 R CB 0.091 30.357 30.300 -0.057 0.000 0.866 24 R HN 0.508 nan 8.270 nan 0.000 0.449 25 R N -0.756 119.670 120.500 -0.124 0.000 2.307 25 R HA -0.011 4.331 4.340 0.003 0.000 0.199 25 R C 0.287 176.521 176.300 -0.110 0.000 1.000 25 R CA 1.212 57.256 56.100 -0.094 0.000 1.023 25 R CB 0.116 30.389 30.300 -0.045 0.000 0.908 25 R HN 0.152 nan 8.270 nan 0.000 0.473 26 D N 1.030 121.343 120.400 -0.145 0.000 2.350 26 D HA 0.108 4.750 4.640 0.003 0.000 0.213 26 D C 0.323 176.507 176.300 -0.192 0.000 1.031 26 D CA 0.242 54.165 54.000 -0.128 0.000 0.861 26 D CB 0.265 41.014 40.800 -0.084 0.000 0.926 26 D HN 0.201 nan 8.370 nan 0.000 0.520 27 L N 3.490 124.549 121.223 -0.273 0.000 2.360 27 L HA 0.246 4.588 4.340 0.003 0.000 0.276 27 L C -1.740 175.024 176.870 -0.176 0.000 1.121 27 L CA -1.388 53.277 54.840 -0.291 0.000 0.845 27 L CB 0.330 42.137 42.059 -0.420 0.000 1.143 27 L HN -0.165 nan 8.230 nan 0.000 0.452 28 P HA 0.191 nan 4.420 nan 0.000 0.278 28 P C 0.163 177.443 177.300 -0.034 0.000 1.258 28 P CA -0.558 62.479 63.100 -0.104 0.000 0.811 28 P CB 1.484 33.099 31.700 -0.142 0.000 1.063 29 A N 0.578 123.397 122.820 -0.002 0.000 1.969 29 A HA -0.093 4.229 4.320 0.003 0.000 0.218 29 A C 1.021 178.652 177.584 0.078 0.000 1.169 29 A CA 1.328 53.406 52.037 0.068 0.000 0.635 29 A CB -0.722 18.322 19.000 0.073 0.000 0.810 29 A HN 0.615 nan 8.150 nan 0.000 0.445 30 D N -0.969 119.414 120.400 -0.029 0.000 2.329 30 D HA 0.260 4.902 4.640 0.003 0.000 0.232 30 D C -1.662 174.401 176.300 -0.396 0.000 1.088 30 D CA -2.266 51.654 54.000 -0.132 0.000 0.835 30 D CB 1.585 42.371 40.800 -0.024 0.000 1.078 30 D HN 0.025 nan 8.370 nan 0.000 0.495 31 P HA -0.154 nan 4.420 nan 0.000 0.216 31 P C 1.868 178.922 177.300 -0.410 0.000 1.150 31 P CA 0.692 63.169 63.100 -1.037 0.000 0.843 31 P CB 0.470 31.287 31.700 -1.471 0.000 0.787 32 L N -0.839 120.245 121.223 -0.232 0.000 2.261 32 L HA -0.137 4.205 4.340 0.003 0.000 0.216 32 L C 2.471 179.377 176.870 0.060 0.000 1.114 32 L CA 1.648 56.497 54.840 0.015 0.000 0.777 32 L CB -1.341 40.781 42.059 0.104 0.000 0.910 32 L HN 0.076 nan 8.230 nan 0.000 0.440 33 T N 0.029 114.541 114.554 -0.070 0.000 2.737 33 T HA -0.173 4.179 4.350 0.003 0.000 0.265 33 T C 1.802 176.424 174.700 -0.129 0.000 1.038 33 T CA 1.143 63.204 62.100 -0.064 0.000 1.144 33 T CB -0.145 68.665 68.868 -0.097 0.000 0.866 33 T HN 0.147 nan 8.240 nan 0.000 0.434 34 L N 0.713 121.753 121.223 -0.304 0.000 2.093 34 L HA 0.143 4.485 4.340 0.003 0.000 0.208 34 L C 1.993 178.634 176.870 -0.382 0.000 1.085 34 L CA 1.478 56.012 54.840 -0.510 0.000 0.755 34 L CB -0.804 40.633 42.059 -1.038 0.000 0.904 34 L HN 0.273 nan 8.230 nan 0.000 0.435 35 F N 0.502 120.312 119.950 -0.233 0.000 2.171 35 F HA -0.219 4.310 4.527 0.004 0.000 0.300 35 F C 2.448 178.243 175.800 -0.007 0.000 1.090 35 F CA 2.025 59.997 58.000 -0.046 0.000 1.293 35 F CB -0.237 38.673 39.000 -0.150 0.000 1.013 35 F HN 0.326 nan 8.300 nan 0.000 0.486 36 E N 0.316 120.532 120.200 0.026 0.000 2.077 36 E HA -0.271 4.081 4.350 0.003 0.000 0.193 36 E C 2.529 179.094 176.600 -0.058 0.000 0.989 36 E CA 1.075 57.501 56.400 0.044 0.000 0.800 36 E CB -0.291 29.530 29.700 0.202 0.000 0.746 36 E HN 0.441 nan 8.360 nan 0.000 0.452 37 R N -0.383 120.097 120.500 -0.034 0.000 2.073 37 R HA -0.164 4.178 4.340 0.003 0.000 0.234 37 R C 1.983 178.331 176.300 0.080 0.000 1.134 37 R CA 1.775 57.888 56.100 0.021 0.000 0.952 37 R CB -0.299 30.028 30.300 0.045 0.000 0.850 37 R HN 0.258 nan 8.270 nan 0.000 0.433 38 W N 0.828 121.991 121.300 -0.229 0.000 2.358 38 W HA -0.138 4.524 4.660 0.003 0.000 0.303 38 W C 2.034 178.183 176.519 -0.617 0.000 1.208 38 W CA 0.439 57.615 57.345 -0.280 0.000 1.274 38 W CB -1.045 28.408 29.460 -0.012 0.000 1.138 38 W HN 0.179 nan 8.180 nan 0.000 0.515 39 L N 0.269 121.206 121.223 -0.477 0.000 2.046 39 L HA -0.195 4.147 4.340 0.003 0.000 0.208 39 L C 2.338 178.971 176.870 -0.394 0.000 1.077 39 L CA 2.234 56.694 54.840 -0.634 0.000 0.747 39 L CB -1.287 40.430 42.059 -0.569 0.000 0.896 39 L HN -0.221 nan 8.230 nan 0.000 0.432 40 S N -0.687 114.876 115.700 -0.227 0.000 2.370 40 S HA -0.234 4.238 4.470 0.003 0.000 0.226 40 S C 1.815 176.307 174.600 -0.180 0.000 1.033 40 S CA 1.584 59.699 58.200 -0.141 0.000 1.011 40 S CB -0.278 62.881 63.200 -0.070 0.000 0.852 40 S HN 0.618 nan 8.310 nan 0.000 0.457 41 Q N 0.229 119.897 119.800 -0.219 0.000 2.297 41 Q HA 0.090 4.432 4.340 0.003 0.000 0.204 41 Q C 2.305 178.108 176.000 -0.328 0.000 0.962 41 Q CA 1.016 56.678 55.803 -0.234 0.000 0.879 41 Q CB -0.206 28.396 28.738 -0.226 0.000 0.947 41 Q HN 0.585 nan 8.270 nan 0.000 0.462 42 A N 0.052 122.578 122.820 -0.491 0.000 1.930 42 A HA -0.110 4.212 4.320 0.003 0.000 0.215 42 A C 2.183 179.563 177.584 -0.341 0.000 1.176 42 A CA 0.678 52.366 52.037 -0.583 0.000 0.632 42 A CB -0.650 17.691 19.000 -1.098 0.000 0.819 42 A HN 0.431 nan 8.150 nan 0.000 0.445 43 C N -0.227 118.917 119.300 -0.260 0.000 2.435 43 C HA -0.057 4.405 4.460 0.003 0.000 0.279 43 C C 2.600 177.523 174.990 -0.112 0.000 1.321 43 C CA 1.217 60.153 59.018 -0.138 0.000 1.752 43 C CB -1.132 26.557 27.740 -0.085 0.000 1.959 43 C HN 0.670 nan 8.230 nan 0.000 0.500 44 E N 0.791 120.914 120.200 -0.129 0.000 2.112 44 E HA -0.040 4.312 4.350 0.003 0.000 0.190 44 E C 2.224 178.763 176.600 -0.101 0.000 0.979 44 E CA 1.040 57.381 56.400 -0.099 0.000 0.814 44 E CB -0.210 29.433 29.700 -0.094 0.000 0.762 44 E HN 0.622 nan 8.360 nan 0.000 0.460 45 A N 1.197 123.935 122.820 -0.136 0.000 2.168 45 A HA -0.099 4.223 4.320 0.003 0.000 0.215 45 A C 0.391 177.915 177.584 -0.101 0.000 1.152 45 A CA 0.445 52.407 52.037 -0.124 0.000 0.716 45 A CB -0.312 18.590 19.000 -0.163 0.000 0.794 45 A HN 0.151 nan 8.150 nan 0.000 0.465 46 K N -0.900 119.440 120.400 -0.099 0.000 3.353 46 K HA -0.110 4.212 4.320 0.003 0.000 0.272 46 K C -0.764 175.795 176.600 -0.068 0.000 1.071 46 K CA 0.247 56.492 56.287 -0.069 0.000 0.789 46 K CB -1.988 30.483 32.500 -0.048 0.000 1.325 46 K HN 0.513 nan 8.250 nan 0.000 0.464 47 L N 0.232 121.400 121.223 -0.091 0.000 2.417 47 L HA 0.178 4.520 4.340 0.003 0.000 0.268 47 L C 2.019 178.878 176.870 -0.018 0.000 1.158 47 L CA 0.441 55.240 54.840 -0.068 0.000 0.819 47 L CB 0.804 42.804 42.059 -0.099 0.000 1.112 47 L HN 0.499 nan 8.230 nan 0.000 0.458 48 A N 1.867 124.689 122.820 0.004 0.000 1.940 48 A HA -0.128 4.194 4.320 0.003 0.000 0.219 48 A C 0.632 178.246 177.584 0.050 0.000 1.176 48 A CA 1.443 53.495 52.037 0.025 0.000 0.631 48 A CB -0.156 18.861 19.000 0.028 0.000 0.814 48 A HN 0.831 nan 8.150 nan 0.000 0.446 49 D N -1.524 118.922 120.400 0.076 0.000 2.735 49 D HA 0.167 4.809 4.640 0.003 0.000 0.291 49 D C -2.153 174.255 176.300 0.180 0.000 1.205 49 D CA -0.904 53.166 54.000 0.116 0.000 0.777 49 D CB 0.720 41.588 40.800 0.113 0.000 1.234 49 D HN 0.206 nan 8.370 nan 0.000 0.520 50 P HA -0.193 nan 4.420 nan 0.000 0.218 50 P C 1.212 178.785 177.300 0.455 0.000 1.146 50 P CA 1.411 64.625 63.100 0.189 0.000 0.820 50 P CB -0.027 31.677 31.700 0.006 0.000 0.778 51 T N -4.165 110.612 114.554 0.372 0.000 3.086 51 T HA 0.504 4.856 4.350 0.003 0.000 0.250 51 T C 1.053 175.971 174.700 0.363 0.000 1.074 51 T CA -0.085 62.289 62.100 0.456 0.000 0.988 51 T CB -0.295 68.787 68.868 0.357 0.000 0.988 51 T HN 0.109 nan 8.240 nan 0.000 0.530 55 V N 4.757 124.466 119.914 -0.343 0.000 2.394 55 V HA 0.928 5.050 4.120 0.003 0.000 0.282 55 V C 0.453 176.411 176.094 -0.227 0.000 1.031 55 V CA 0.376 62.466 62.300 -0.349 0.000 0.881 55 V CB 1.580 33.071 31.823 -0.553 0.000 0.982 55 V HN 1.345 nan 8.190 nan 0.000 0.451 56 A N 5.032 127.747 122.820 -0.175 0.000 2.304 56 A HA 0.883 5.205 4.320 0.003 0.000 0.323 56 A C 0.141 177.672 177.584 -0.087 0.000 1.195 56 A CA -0.037 51.936 52.037 -0.107 0.000 0.826 56 A CB 1.235 20.179 19.000 -0.093 0.000 1.184 56 A HN 1.124 nan 8.150 nan 0.000 0.496 57 T N -1.338 113.190 114.554 -0.043 0.000 2.926 57 T HA 0.758 5.110 4.350 0.003 0.000 0.289 57 T C -0.677 174.030 174.700 0.012 0.000 1.054 57 T CA -0.747 61.324 62.100 -0.049 0.000 1.015 57 T CB 1.431 70.245 68.868 -0.090 0.000 1.167 57 T HN 0.689 nan 8.240 nan 0.000 0.526 58 V N 2.332 122.240 119.914 -0.010 0.000 2.531 58 V HA 0.459 4.581 4.120 0.003 0.000 0.301 58 V C -0.380 175.704 176.094 -0.017 0.000 1.034 58 V CA -0.999 61.316 62.300 0.024 0.000 0.865 58 V CB 1.510 33.336 31.823 0.005 0.000 0.995 58 V HN 1.155 nan 8.190 nan 0.000 0.424 59 D N 3.595 124.000 120.400 0.008 0.000 2.414 59 D HA 0.054 4.696 4.640 0.003 0.000 0.251 59 D C 1.179 177.414 176.300 -0.109 0.000 1.252 59 D CA -0.395 53.556 54.000 -0.082 0.000 0.999 59 D CB 0.639 41.396 40.800 -0.072 0.000 1.093 59 D HN 0.620 nan 8.370 nan 0.000 0.515 60 E N -0.209 119.849 120.200 -0.237 0.000 2.472 60 E HA -0.241 4.111 4.350 0.003 0.000 0.200 60 E C 0.419 176.819 176.600 -0.334 0.000 1.046 60 E CA 1.075 57.295 56.400 -0.301 0.000 0.871 60 E CB -0.706 28.772 29.700 -0.370 0.000 0.806 60 E HN 0.691 nan 8.360 nan 0.000 0.533 61 H N -0.541 118.540 119.070 0.018 0.000 2.549 61 H HA 0.342 4.900 4.556 0.003 0.000 0.279 61 H C 0.950 176.292 175.328 0.023 0.000 1.018 61 H CA 0.105 56.165 56.048 0.021 0.000 1.175 61 H CB 1.110 30.889 29.762 0.028 0.000 1.485 61 H HN 0.354 nan 8.280 nan 0.000 0.543 62 G N 1.285 110.133 108.800 0.081 0.000 2.132 62 G HA2 -0.323 3.639 3.960 0.003 0.000 0.234 62 G HA3 -0.323 3.639 3.960 0.003 0.000 0.234 62 G C 0.124 175.069 174.900 0.075 0.000 0.989 62 G CA 0.110 45.247 45.100 0.062 0.000 0.676 62 G HN 0.420 nan 8.290 nan 0.000 0.522 63 Q N 1.276 121.149 119.800 0.121 0.000 2.296 63 Q HA 0.600 4.942 4.340 0.003 0.000 0.257 63 Q C -2.175 173.926 176.000 0.169 0.000 0.942 63 Q CA -2.310 53.571 55.803 0.130 0.000 0.939 63 Q CB 1.727 30.586 28.738 0.202 0.000 1.198 63 Q HN 0.305 nan 8.270 nan 0.000 0.429 64 P HA 0.198 nan 4.420 nan 0.000 0.282 64 P C -1.404 175.923 177.300 0.045 0.000 1.249 64 P CA -0.245 62.903 63.100 0.079 0.000 0.806 64 P CB 0.808 32.505 31.700 -0.004 0.000 0.984 65 Y N -0.040 120.229 120.300 -0.052 0.000 2.512 65 Y HA 0.433 4.986 4.550 0.004 0.000 0.348 65 Y C 0.575 176.428 175.900 -0.078 0.000 0.990 65 Y CA -0.324 57.744 58.100 -0.053 0.000 1.033 65 Y CB 2.611 41.045 38.460 -0.043 0.000 1.259 65 Y HN 0.324 nan 8.280 nan 0.000 0.461 66 Q N 3.168 122.993 119.800 0.041 0.000 2.456 66 Q HA 0.764 5.106 4.340 0.003 0.000 0.283 66 Q C -1.289 174.693 176.000 -0.030 0.000 1.084 66 Q CA -1.459 54.325 55.803 -0.033 0.000 0.801 66 Q CB 3.600 32.291 28.738 -0.079 0.000 1.434 66 Q HN 0.648 nan 8.270 nan 0.000 0.419 67 R N 0.695 121.149 120.500 -0.077 0.000 2.687 67 R HA 0.418 4.760 4.340 0.003 0.000 0.265 67 R C -1.863 174.364 176.300 -0.123 0.000 1.048 67 R CA -0.562 55.498 56.100 -0.068 0.000 0.884 67 R CB 0.250 30.529 30.300 -0.035 0.000 1.258 67 R HN 0.670 nan 8.270 nan 0.000 0.469 68 I N 1.898 122.412 120.570 -0.094 0.000 2.581 68 I HA 0.473 4.645 4.170 0.003 0.000 0.288 68 I C 0.565 176.613 176.117 -0.115 0.000 1.047 68 I CA -0.789 60.440 61.300 -0.118 0.000 1.374 68 I CB 1.582 39.545 38.000 -0.062 0.000 1.423 68 I HN 0.554 nan 8.210 nan 0.000 0.549 69 V N 4.060 123.872 119.914 -0.169 0.000 3.159 69 V HA 0.559 4.681 4.120 0.003 0.000 0.308 69 V C -0.877 175.188 176.094 -0.049 0.000 1.190 69 V CA -1.031 61.199 62.300 -0.117 0.000 1.037 69 V CB 2.052 33.690 31.823 -0.308 0.000 1.060 69 V HN 0.500 nan 8.190 nan 0.000 0.437 70 L N 2.321 123.596 121.223 0.087 0.000 2.307 70 L HA 0.501 4.843 4.340 0.003 0.000 0.282 70 L C -0.332 176.667 176.870 0.214 0.000 1.051 70 L CA -0.761 54.172 54.840 0.155 0.000 0.804 70 L CB 1.603 43.787 42.059 0.209 0.000 1.197 70 L HN 0.688 nan 8.230 nan 0.000 0.431 71 L N 4.554 125.925 121.223 0.247 0.000 2.369 71 L HA 0.127 4.469 4.340 0.003 0.000 0.279 71 L C 0.742 177.817 176.870 0.342 0.000 1.108 71 L CA 0.652 55.684 54.840 0.320 0.000 0.852 71 L CB 0.028 42.355 42.059 0.448 0.000 1.169 71 L HN 0.489 nan 8.230 nan 0.000 0.452 72 K N 3.264 123.863 120.400 0.333 0.000 2.355 72 K HA 0.188 4.510 4.320 0.003 0.000 0.198 72 K C -0.440 176.394 176.600 0.390 0.000 1.039 72 K CA 0.005 56.491 56.287 0.332 0.000 1.075 72 K CB 0.207 32.854 32.500 0.244 0.000 0.870 72 K HN 0.805 nan 8.250 nan 0.000 0.540 73 H N -0.631 118.603 119.070 0.273 0.000 3.094 73 H HA 0.318 4.876 4.556 0.004 0.000 0.335 73 H C -1.952 173.552 175.328 0.294 0.000 1.254 73 H CA -1.036 55.152 56.048 0.232 0.000 1.240 73 H CB 0.985 30.833 29.762 0.143 0.000 1.936 73 H HN 0.009 nan 8.280 nan 0.000 0.536 74 Y N 2.168 122.087 120.300 -0.634 0.000 2.521 74 Y HA 0.588 5.140 4.550 0.003 0.000 0.332 74 Y C -1.979 173.702 175.900 -0.366 0.000 1.121 74 Y CA -0.747 57.152 58.100 -0.335 0.000 1.037 74 Y CB 1.331 39.694 38.460 -0.163 0.000 1.330 74 Y HN 0.841 nan 8.280 nan 0.000 0.452 75 D N 0.697 121.014 120.400 -0.138 0.000 2.838 75 D HA 0.136 4.779 4.640 0.003 0.000 0.334 75 D C 0.627 176.964 176.300 0.061 0.000 1.315 75 D CA -0.246 53.702 54.000 -0.087 0.000 0.917 75 D CB 0.085 40.861 40.800 -0.040 0.000 1.435 75 D HN 0.564 nan 8.370 nan 0.000 0.517 76 E N 0.464 120.707 120.200 0.071 0.000 2.267 76 E HA -0.216 4.136 4.350 0.003 0.000 0.197 76 E C 0.747 177.409 176.600 0.104 0.000 0.998 76 E CA 1.140 57.605 56.400 0.107 0.000 0.830 76 E CB -0.337 29.425 29.700 0.103 0.000 0.751 76 E HN 0.452 nan 8.360 nan 0.000 0.491 77 K N 0.844 121.296 120.400 0.087 0.000 2.459 77 K HA 0.178 4.500 4.320 0.003 0.000 0.193 77 K C 0.904 177.550 176.600 0.077 0.000 1.030 77 K CA 0.768 57.098 56.287 0.073 0.000 1.026 77 K CB 0.554 33.092 32.500 0.063 0.000 0.809 77 K HN 0.326 nan 8.250 nan 0.000 0.504 81 F N 1.819 121.665 119.950 -0.173 0.000 2.631 81 F HA 0.919 5.448 4.527 0.003 0.000 0.308 81 F C -1.692 173.886 175.800 -0.368 0.000 1.097 81 F CA -1.114 56.809 58.000 -0.128 0.000 0.952 81 F CB 1.368 40.352 39.000 -0.028 0.000 1.307 81 F HN 0.384 nan 8.300 nan 0.000 0.450 82 Y N 0.403 120.684 120.300 -0.033 0.000 2.457 82 Y HA 0.759 5.310 4.550 0.003 0.000 0.333 82 Y C 0.510 176.300 175.900 -0.184 0.000 1.119 82 Y CA -0.641 57.251 58.100 -0.345 0.000 1.143 82 Y CB 2.182 40.394 38.460 -0.413 0.000 1.230 82 Y HN 1.000 nan 8.280 nan 0.000 0.469 83 T N 1.114 115.414 114.554 -0.424 0.000 2.700 83 T HA 0.158 4.510 4.350 0.003 0.000 0.307 83 T C -1.717 172.707 174.700 -0.460 0.000 1.580 83 T CA -1.002 60.986 62.100 -0.187 0.000 0.992 83 T CB 0.994 69.968 68.868 0.178 0.000 1.577 83 T HN 0.660 nan 8.240 nan 0.000 0.496 84 N N 2.287 120.941 118.700 -0.077 0.000 2.470 84 N HA 0.158 4.900 4.740 0.003 0.000 0.268 84 N C 1.221 176.718 175.510 -0.021 0.000 1.136 84 N CA -0.023 53.055 53.050 0.047 0.000 0.961 84 N CB 0.653 39.280 38.487 0.233 0.000 1.067 84 N HN 0.581 nan 8.380 nan 0.000 0.468 85 L N 2.565 123.759 121.223 -0.047 0.000 2.551 85 L HA 0.065 4.407 4.340 0.003 0.000 0.228 85 L C 1.835 178.643 176.870 -0.104 0.000 1.153 85 L CA 0.560 55.349 54.840 -0.085 0.000 0.851 85 L CB -0.078 41.911 42.059 -0.116 0.000 0.959 85 L HN 0.606 nan 8.230 nan 0.000 0.451 86 G N -0.763 107.984 108.800 -0.088 0.000 3.233 86 G HA2 0.037 3.999 3.960 0.003 0.000 0.234 86 G HA3 0.037 3.999 3.960 0.003 0.000 0.234 86 G C 0.706 175.378 174.900 -0.381 0.000 1.137 86 G CA 0.186 45.151 45.100 -0.225 0.000 0.763 86 G HN 0.356 nan 8.290 nan 0.000 0.549 87 S N -0.622 114.926 115.700 -0.253 0.000 2.617 87 S HA 0.268 4.740 4.470 0.003 0.000 0.259 87 S C 1.442 175.920 174.600 -0.202 0.000 1.301 87 S CA -0.361 57.752 58.200 -0.144 0.000 0.984 87 S CB 1.788 64.977 63.200 -0.018 0.000 0.954 87 S HN 0.239 nan 8.310 nan 0.000 0.572 88 R N 1.459 121.925 120.500 -0.057 0.000 2.083 88 R HA -0.156 4.186 4.340 0.003 0.000 0.237 88 R C 2.423 178.663 176.300 -0.101 0.000 1.137 88 R CA 2.003 58.073 56.100 -0.051 0.000 0.951 88 R CB -0.498 29.753 30.300 -0.080 0.000 0.851 88 R HN 0.903 nan 8.270 nan 0.000 0.434 89 K N -0.211 120.136 120.400 -0.088 0.000 2.032 89 K HA -0.097 4.225 4.320 0.003 0.000 0.209 89 K C 2.008 178.531 176.600 -0.129 0.000 1.048 89 K CA 1.650 57.873 56.287 -0.107 0.000 0.927 89 K CB -0.460 31.999 32.500 -0.069 0.000 0.712 89 K HN 0.171 nan 8.250 nan 0.000 0.441 90 A N 1.732 124.511 122.820 -0.067 0.000 1.908 90 A HA -0.199 4.123 4.320 0.003 0.000 0.218 90 A C 1.896 179.479 177.584 -0.000 0.000 1.181 90 A CA 1.800 53.858 52.037 0.035 0.000 0.627 90 A CB -1.081 17.985 19.000 0.109 0.000 0.818 90 A HN 0.607 nan 8.150 nan 0.000 0.445 91 H N -1.153 117.911 119.070 -0.010 0.000 2.389 91 H HA -0.099 4.459 4.556 0.003 0.000 0.299 91 H C 2.413 177.690 175.328 -0.084 0.000 1.081 91 H CA 1.400 57.423 56.048 -0.041 0.000 1.345 91 H CB 0.045 29.772 29.762 -0.058 0.000 1.393 91 H HN 0.611 nan 8.280 nan 0.000 0.520 92 Q N 0.345 120.141 119.800 -0.007 0.000 2.079 92 Q HA -0.114 4.229 4.340 0.003 0.000 0.200 92 Q C 2.284 178.233 176.000 -0.083 0.000 0.974 92 Q CA 1.181 56.934 55.803 -0.084 0.000 0.840 92 Q CB 0.081 28.727 28.738 -0.153 0.000 0.898 92 Q HN 0.509 nan 8.270 nan 0.000 0.430 93 I N 0.822 121.318 120.570 -0.122 0.000 2.264 93 I HA -0.290 3.882 4.170 0.003 0.000 0.248 93 I C 2.400 178.485 176.117 -0.053 0.000 1.111 93 I CA 1.091 62.298 61.300 -0.154 0.000 1.382 93 I CB -0.229 37.538 38.000 -0.387 0.000 1.060 93 I HN 0.310 nan 8.210 nan 0.000 0.418 94 E N 1.138 121.342 120.200 0.007 0.000 2.097 94 E HA -0.311 4.041 4.350 0.003 0.000 0.196 94 E C 1.996 178.598 176.600 0.003 0.000 1.000 94 E CA 1.793 58.216 56.400 0.038 0.000 0.804 94 E CB -0.133 29.613 29.700 0.076 0.000 0.740 94 E HN 0.525 nan 8.360 nan 0.000 0.454 95 N N -0.239 118.449 118.700 -0.018 0.000 2.336 95 N HA -0.108 4.634 4.740 0.003 0.000 0.177 95 N C -0.024 175.462 175.510 -0.039 0.000 1.018 95 N CA 0.491 53.520 53.050 -0.035 0.000 0.878 95 N CB 0.313 38.766 38.487 -0.056 0.000 0.997 95 N HN -0.023 nan 8.380 nan 0.000 0.433 96 N N 0.593 119.264 118.700 -0.048 0.000 2.549 96 N HA 0.248 4.990 4.740 0.003 0.000 0.281 96 N C -2.271 173.205 175.510 -0.057 0.000 1.084 96 N CA -1.867 51.154 53.050 -0.047 0.000 0.862 96 N CB 2.006 40.464 38.487 -0.049 0.000 1.333 96 N HN 0.021 nan 8.380 nan 0.000 0.523 97 P HA -0.015 nan 4.420 nan 0.000 0.233 97 P C -0.394 176.873 177.300 -0.055 0.000 1.167 97 P CA 0.346 63.414 63.100 -0.053 0.000 0.770 97 P CB 0.407 32.091 31.700 -0.027 0.000 0.837 98 R N 1.004 121.477 120.500 -0.046 0.000 2.370 98 R HA 0.320 4.662 4.340 0.003 0.000 0.309 98 R C 0.496 176.764 176.300 -0.053 0.000 1.059 98 R CA -0.156 55.920 56.100 -0.039 0.000 0.981 98 R CB 0.539 30.822 30.300 -0.029 0.000 0.972 98 R HN 0.052 nan 8.270 nan 0.000 0.437 99 V N -1.173 118.711 119.914 -0.051 0.000 3.141 99 V HA 0.774 4.896 4.120 0.003 0.000 0.312 99 V C -0.621 175.434 176.094 -0.064 0.000 1.157 99 V CA -0.882 61.378 62.300 -0.067 0.000 1.041 99 V CB 2.267 34.042 31.823 -0.080 0.000 1.071 99 V HN 0.646 nan 8.190 nan 0.000 0.441 100 S N 0.855 116.501 115.700 -0.090 0.000 2.536 100 S HA 0.841 5.313 4.470 0.003 0.000 0.287 100 S C -1.256 173.251 174.600 -0.155 0.000 1.101 100 S CA -0.694 57.446 58.200 -0.100 0.000 0.950 100 S CB 1.285 64.430 63.200 -0.091 0.000 1.056 100 S HN 0.872 nan 8.310 nan 0.000 0.481 101 L N 3.930 125.051 121.223 -0.170 0.000 2.365 101 L HA 0.715 5.057 4.340 0.003 0.000 0.273 101 L C -1.031 175.663 176.870 -0.293 0.000 1.000 101 L CA -0.791 53.883 54.840 -0.276 0.000 0.819 101 L CB 1.933 43.833 42.059 -0.265 0.000 1.284 101 L HN 0.635 nan 8.230 nan 0.000 0.418 102 L N 2.607 123.584 121.223 -0.411 0.000 2.439 102 L HA 0.540 4.882 4.340 0.003 0.000 0.270 102 L C -1.357 175.202 176.870 -0.518 0.000 0.972 102 L CA -0.226 54.408 54.840 -0.343 0.000 0.836 102 L CB 1.567 43.482 42.059 -0.241 0.000 1.255 102 L HN 0.314 nan 8.230 nan 0.000 0.404 103 F N 6.420 126.114 119.950 -0.427 0.000 2.413 103 F HA 0.362 4.892 4.527 0.004 0.000 0.359 103 F C -1.630 173.815 175.800 -0.591 0.000 1.122 103 F CA -1.927 55.654 58.000 -0.698 0.000 1.160 103 F CB 0.668 38.811 39.000 -1.427 0.000 1.146 103 F HN 0.322 nan 8.300 nan 0.000 0.514 104 P HA 0.013 nan 4.420 nan 0.000 0.238 104 P C -0.545 176.929 177.300 0.290 0.000 1.794 104 P CA -0.173 62.977 63.100 0.083 0.000 1.088 104 P CB -0.059 31.714 31.700 0.121 0.000 1.923 105 W N 1.680 123.052 121.300 0.121 0.000 2.987 105 W HA 0.148 4.810 4.660 0.003 0.000 0.441 105 W C 1.374 177.851 176.519 -0.069 0.000 0.853 105 W CA -0.437 56.901 57.345 -0.011 0.000 2.222 105 W CB -1.677 27.791 29.460 0.013 0.000 1.139 105 W HN 0.565 nan 8.180 nan 0.000 0.819 106 H N -2.299 116.839 119.070 0.115 0.000 2.491 106 H HA -0.106 4.452 4.556 0.003 0.000 0.290 106 H C 1.982 177.320 175.328 0.017 0.000 1.050 106 H CA 1.861 57.910 56.048 0.002 0.000 1.309 106 H CB -0.629 29.079 29.762 -0.091 0.000 1.392 106 H HN -0.040 nan 8.280 nan 0.000 0.554 107 T N -0.491 113.875 114.554 -0.314 0.000 2.867 107 T HA -0.062 4.290 4.350 0.003 0.000 0.268 107 T C 1.612 176.265 174.700 -0.078 0.000 1.057 107 T CA 0.893 62.899 62.100 -0.157 0.000 1.136 107 T CB -0.256 68.502 68.868 -0.183 0.000 0.874 107 T HN 0.407 nan 8.240 nan 0.000 0.466 108 L N 0.599 121.768 121.223 -0.090 0.000 2.629 108 L HA 0.309 4.651 4.340 0.003 0.000 0.230 108 L C 0.302 177.116 176.870 -0.093 0.000 1.151 108 L CA 0.086 54.855 54.840 -0.117 0.000 0.924 108 L CB -0.737 41.195 42.059 -0.212 0.000 1.137 108 L HN 0.357 nan 8.230 nan 0.000 0.457 109 E N 0.788 120.973 120.200 -0.025 0.000 2.320 109 E HA -0.209 4.143 4.350 0.003 0.000 0.234 109 E C -0.112 176.548 176.600 0.100 0.000 1.183 109 E CA 0.398 56.785 56.400 -0.022 0.000 0.713 109 E CB -0.703 28.955 29.700 -0.071 0.000 1.226 109 E HN 0.514 nan 8.360 nan 0.000 0.382 110 R N -0.230 120.400 120.500 0.217 0.000 2.739 110 R HA 0.540 4.882 4.340 0.003 0.000 0.271 110 R C -0.820 175.734 176.300 0.423 0.000 1.010 110 R CA -0.766 55.521 56.100 0.313 0.000 0.897 110 R CB 1.819 32.025 30.300 -0.157 0.000 1.236 110 R HN 0.014 nan 8.270 nan 0.000 0.466 111 Q N 0.590 120.711 119.800 0.535 0.000 2.377 111 Q HA 0.609 4.952 4.340 0.003 0.000 0.279 111 Q C -1.340 174.869 176.000 0.348 0.000 1.049 111 Q CA -0.895 55.067 55.803 0.265 0.000 0.825 111 Q CB 3.240 31.980 28.738 0.003 0.000 1.401 111 Q HN 0.229 nan 8.270 nan 0.000 0.404 115 I N 2.473 123.036 120.570 -0.011 0.000 2.474 115 I HA 0.913 5.085 4.170 0.003 0.000 0.294 115 I C 0.531 176.660 176.117 0.019 0.000 1.005 115 I CA -0.029 61.270 61.300 -0.001 0.000 1.113 115 I CB 2.118 40.126 38.000 0.013 0.000 1.289 115 I HN 0.899 nan 8.210 nan 0.000 0.436 116 G N 5.201 114.005 108.800 0.007 0.000 2.430 116 G HA2 0.322 4.284 3.960 0.003 0.000 0.300 116 G HA3 0.322 4.284 3.960 0.003 0.000 0.300 116 G C -1.875 173.026 174.900 0.002 0.000 1.330 116 G CA -0.724 44.385 45.100 0.016 0.000 0.813 116 G HN 0.267 nan 8.290 nan 0.000 0.487 117 K N 0.327 120.730 120.400 0.005 0.000 2.183 117 K HA 0.694 5.016 4.320 0.003 0.000 0.274 117 K C -0.085 176.515 176.600 0.001 0.000 1.009 117 K CA -0.445 55.839 56.287 -0.005 0.000 0.888 117 K CB 1.852 34.349 32.500 -0.004 0.000 1.078 117 K HN 0.800 nan 8.250 nan 0.000 0.459 118 A N 3.658 126.467 122.820 -0.018 0.000 2.276 118 A HA 0.377 4.700 4.320 0.003 0.000 0.300 118 A C -0.404 177.216 177.584 0.059 0.000 1.235 118 A CA -0.397 51.634 52.037 -0.011 0.000 0.867 118 A CB 0.337 19.248 19.000 -0.147 0.000 1.137 118 A HN 0.730 nan 8.150 nan 0.000 0.527 119 E N 1.640 121.907 120.200 0.111 0.000 2.343 119 E HA 0.388 4.740 4.350 0.003 0.000 0.270 119 E C -0.668 175.957 176.600 0.042 0.000 0.895 119 E CA -1.191 55.269 56.400 0.099 0.000 0.767 119 E CB 1.618 31.327 29.700 0.014 0.000 1.248 119 E HN 0.608 nan 8.360 nan 0.000 0.440 120 R N 1.308 121.755 120.500 -0.089 0.000 2.643 120 R HA 0.225 4.567 4.340 0.003 0.000 0.270 120 R C 0.144 176.250 176.300 -0.324 0.000 1.061 120 R CA -0.056 55.816 56.100 -0.380 0.000 1.107 120 R CB 0.121 30.212 30.300 -0.349 0.000 0.999 120 R HN 0.441 nan 8.270 nan 0.000 0.460 121 L N 1.106 122.066 121.223 -0.439 0.000 2.439 121 L HA 0.144 4.486 4.340 0.003 0.000 0.261 121 L C 1.048 177.778 176.870 -0.233 0.000 1.153 121 L CA -0.398 54.248 54.840 -0.323 0.000 0.808 121 L CB 0.771 42.586 42.059 -0.405 0.000 1.126 121 L HN 0.714 nan 8.230 nan 0.000 0.460 122 S N -0.734 114.874 115.700 -0.153 0.000 2.592 122 S HA 0.091 4.563 4.470 0.003 0.000 0.271 122 S C 0.979 175.525 174.600 -0.089 0.000 1.326 122 S CA -0.575 57.562 58.200 -0.107 0.000 1.024 122 S CB 1.352 64.509 63.200 -0.072 0.000 0.921 122 S HN 0.640 nan 8.310 nan 0.000 0.527 123 T N 2.036 116.543 114.554 -0.078 0.000 2.699 123 T HA -0.146 4.206 4.350 0.003 0.000 0.268 123 T C 1.643 176.326 174.700 -0.028 0.000 1.036 123 T CA 1.629 63.691 62.100 -0.064 0.000 1.147 123 T CB -0.576 68.256 68.868 -0.060 0.000 0.862 123 T HN 0.533 nan 8.240 nan 0.000 0.446 124 L N 1.898 123.109 121.223 -0.020 0.000 1.989 124 L HA -0.183 4.159 4.340 0.003 0.000 0.211 124 L C 2.609 179.496 176.870 0.028 0.000 1.071 124 L CA 2.103 56.944 54.840 0.003 0.000 0.749 124 L CB -0.675 41.382 42.059 -0.003 0.000 0.890 124 L HN 0.474 nan 8.230 nan 0.000 0.431 125 E N -1.233 118.980 120.200 0.022 0.000 2.150 125 E HA -0.087 4.265 4.350 0.003 0.000 0.193 125 E C 1.065 177.764 176.600 0.165 0.000 0.985 125 E CA 0.562 56.998 56.400 0.061 0.000 0.814 125 E CB -0.670 29.033 29.700 0.006 0.000 0.752 125 E HN 0.334 nan 8.360 nan 0.000 0.466 129 Y N 1.067 121.380 120.300 0.022 0.000 2.200 129 Y HA -0.134 4.417 4.550 0.003 0.000 0.290 129 Y C 1.894 177.735 175.900 -0.098 0.000 1.137 129 Y CA 2.253 60.309 58.100 -0.073 0.000 1.163 129 Y CB -0.164 38.137 38.460 -0.265 0.000 0.988 129 Y HN 0.242 nan 8.280 nan 0.000 0.518 130 F N 0.463 120.287 119.950 -0.209 0.000 2.161 130 F HA -0.264 4.266 4.527 0.004 0.000 0.300 130 F C 2.005 177.546 175.800 -0.433 0.000 1.089 130 F CA 2.262 60.037 58.000 -0.375 0.000 1.282 130 F CB -0.554 38.226 39.000 -0.367 0.000 1.010 130 F HN 0.196 nan 8.300 nan 0.000 0.485 131 H N -1.696 117.322 119.070 -0.087 0.000 2.547 131 H HA 0.035 4.593 4.556 0.003 0.000 0.266 131 H C 1.994 177.176 175.328 -0.244 0.000 0.988 131 H CA 0.550 56.505 56.048 -0.155 0.000 1.147 131 H CB 0.038 29.789 29.762 -0.019 0.000 1.365 131 H HN 0.268 nan 8.280 nan 0.000 0.589 132 S N 0.017 115.556 115.700 -0.268 0.000 2.535 132 S HA 0.117 4.589 4.470 0.003 0.000 0.214 132 S C 0.822 175.198 174.600 -0.373 0.000 0.980 132 S CA -0.522 57.512 58.200 -0.276 0.000 0.907 132 S CB 0.384 63.419 63.200 -0.275 0.000 0.790 132 S HN 0.169 nan 8.310 nan 0.000 0.510 133 R N 2.136 122.316 120.500 -0.532 0.000 2.539 133 R HA 0.397 4.739 4.340 0.003 0.000 0.275 133 R C -2.762 173.336 176.300 -0.337 0.000 1.077 133 R CA -1.849 53.957 56.100 -0.490 0.000 1.097 133 R CB -0.322 29.569 30.300 -0.683 0.000 1.018 133 R HN 0.182 nan 8.270 nan 0.000 0.483 134 P HA -0.046 nan 4.420 nan 0.000 0.266 134 P C 0.176 177.382 177.300 -0.157 0.000 1.195 134 P CA 0.099 63.116 63.100 -0.139 0.000 0.768 134 P CB 0.551 32.207 31.700 -0.074 0.000 0.838 135 R N 2.502 122.938 120.500 -0.107 0.000 2.091 135 R HA -0.199 4.143 4.340 0.003 0.000 0.238 135 R C 1.033 177.318 176.300 -0.026 0.000 1.136 135 R CA 1.816 57.862 56.100 -0.090 0.000 0.959 135 R CB -0.346 29.925 30.300 -0.049 0.000 0.856 135 R HN 0.454 nan 8.270 nan 0.000 0.437 136 D N -0.371 120.063 120.400 0.057 0.000 2.218 136 D HA -0.078 4.564 4.640 0.003 0.000 0.204 136 D C 1.761 178.181 176.300 0.199 0.000 0.976 136 D CA 1.137 55.272 54.000 0.224 0.000 0.853 136 D CB 0.027 40.992 40.800 0.273 0.000 0.939 136 D HN 0.207 nan 8.370 nan 0.000 0.481 137 S N 0.549 116.264 115.700 0.025 0.000 2.387 137 S HA -0.104 4.368 4.470 0.003 0.000 0.226 137 S C 1.921 176.436 174.600 -0.141 0.000 1.026 137 S CA 0.598 58.776 58.200 -0.035 0.000 0.972 137 S CB -0.015 63.116 63.200 -0.115 0.000 0.814 137 S HN 0.342 nan 8.310 nan 0.000 0.477 138 Q N 0.717 120.350 119.800 -0.278 0.000 2.084 138 Q HA -0.011 4.331 4.340 0.003 0.000 0.202 138 Q C 2.069 178.151 176.000 0.136 0.000 0.978 138 Q CA 1.227 56.825 55.803 -0.341 0.000 0.844 138 Q CB -0.375 28.084 28.738 -0.466 0.000 0.898 138 Q HN 0.513 nan 8.270 nan 0.000 0.426 139 I N 0.366 121.024 120.570 0.147 0.000 2.179 139 I HA -0.202 3.970 4.170 0.003 0.000 0.242 139 I C 2.378 178.704 176.117 0.348 0.000 1.088 139 I CA 1.191 62.643 61.300 0.254 0.000 1.357 139 I CB -0.738 37.215 38.000 -0.079 0.000 1.051 139 I HN 0.295 nan 8.210 nan 0.000 0.409 140 G N 0.580 109.599 108.800 0.365 0.000 2.475 140 G HA2 -0.269 3.693 3.960 0.003 0.000 0.220 140 G HA3 -0.269 3.693 3.960 0.003 0.000 0.220 140 G C 1.832 176.910 174.900 0.296 0.000 1.125 140 G CA 0.906 46.245 45.100 0.398 0.000 0.755 140 G HN 0.512 nan 8.290 nan 0.000 0.565 141 A N -0.054 122.870 122.820 0.174 0.000 1.933 141 A HA -0.018 4.304 4.320 0.003 0.000 0.218 141 A C 2.155 179.861 177.584 0.204 0.000 1.175 141 A CA 1.349 53.418 52.037 0.053 0.000 0.628 141 A CB -0.586 18.170 19.000 -0.406 0.000 0.814 141 A HN 0.519 nan 8.150 nan 0.000 0.444 142 W N -0.443 121.001 121.300 0.240 0.000 2.418 142 W HA -0.064 4.597 4.660 0.002 0.000 0.292 142 W C 2.262 179.001 176.519 0.365 0.000 1.213 142 W CA 1.262 58.819 57.345 0.353 0.000 1.283 142 W CB -0.238 29.418 29.460 0.326 0.000 1.119 142 W HN 0.122 nan 8.180 nan 0.000 0.542 143 V N -0.638 119.583 119.914 0.512 0.000 2.358 143 V HA -0.179 3.943 4.120 0.003 0.000 0.246 143 V C 1.189 177.456 176.094 0.289 0.000 1.047 143 V CA 1.403 63.925 62.300 0.370 0.000 1.035 143 V CB -0.918 31.127 31.823 0.369 0.000 0.658 143 V HN -0.034 nan 8.190 nan 0.000 0.452 144 S N 0.166 116.038 115.700 0.288 0.000 2.430 144 S HA 0.213 4.685 4.470 0.003 0.000 0.289 144 S C 0.274 174.977 174.600 0.172 0.000 1.143 144 S CA -0.493 57.836 58.200 0.214 0.000 1.067 144 S CB 0.178 63.505 63.200 0.212 0.000 0.964 144 S HN 0.406 nan 8.310 nan 0.000 0.485 145 K N 4.725 125.176 120.400 0.084 0.000 2.502 145 K HA 0.093 4.415 4.320 0.003 0.000 0.244 145 K C 0.418 177.046 176.600 0.046 0.000 1.249 145 K CA -0.180 56.106 56.287 -0.001 0.000 1.193 145 K CB -0.131 32.347 32.500 -0.037 0.000 1.674 145 K HN 0.725 nan 8.250 nan 0.000 0.302 146 Q N 0.949 120.807 119.800 0.096 0.000 3.002 146 Q HA -0.230 4.112 4.340 0.003 0.000 0.384 146 Q C -0.225 175.814 176.000 0.065 0.000 1.084 146 Q CA 1.457 57.321 55.803 0.102 0.000 1.189 146 Q CB 0.203 29.023 28.738 0.136 0.000 1.072 146 Q HN 0.809 nan 8.270 nan 0.000 0.443 147 S N 0.197 115.937 115.700 0.067 0.000 2.105 147 S HA -0.239 4.233 4.470 0.003 0.000 0.242 147 S C 0.171 174.804 174.600 0.056 0.000 1.128 147 S CA 1.187 59.422 58.200 0.058 0.000 1.482 147 S CB -1.519 61.708 63.200 0.045 0.000 1.865 147 S HN 1.012 nan 8.310 nan 0.000 0.577 148 S N 3.465 119.196 115.700 0.051 0.000 2.580 148 S HA 0.490 4.962 4.470 0.003 0.000 0.274 148 S C 0.180 174.807 174.600 0.044 0.000 1.329 148 S CA -0.743 57.484 58.200 0.045 0.000 1.036 148 S CB 0.553 63.773 63.200 0.034 0.000 0.919 148 S HN 0.586 nan 8.310 nan 0.000 0.515 149 R N 2.608 123.132 120.500 0.040 0.000 2.438 149 R HA 0.545 4.887 4.340 0.003 0.000 0.287 149 R C 0.149 176.470 176.300 0.035 0.000 1.077 149 R CA -0.529 55.594 56.100 0.038 0.000 1.034 149 R CB -0.290 30.031 30.300 0.034 0.000 0.993 149 R HN 0.815 nan 8.270 nan 0.000 0.459 150 I N -1.368 119.224 120.570 0.037 0.000 2.846 150 I HA 0.316 4.488 4.170 0.003 0.000 0.307 150 I C 1.046 177.183 176.117 0.032 0.000 1.053 150 I CA -1.102 60.220 61.300 0.036 0.000 1.050 150 I CB 2.466 40.493 38.000 0.044 0.000 1.239 150 I HN 0.756 nan 8.210 nan 0.000 0.439 151 S N 2.800 118.518 115.700 0.030 0.000 2.383 151 S HA 0.354 4.826 4.470 0.003 0.000 0.227 151 S C 0.791 175.407 174.600 0.026 0.000 1.026 151 S CA 0.599 58.814 58.200 0.026 0.000 0.981 151 S CB -0.315 62.899 63.200 0.023 0.000 0.818 151 S HN 1.269 nan 8.310 nan 0.000 0.472 152 A N 0.055 122.893 122.820 0.030 0.000 2.566 152 A HA 0.687 5.009 4.320 0.003 0.000 0.290 152 A C 0.519 178.122 177.584 0.033 0.000 1.071 152 A CA -0.345 51.709 52.037 0.028 0.000 0.658 152 A CB 0.202 19.216 19.000 0.024 0.000 1.285 152 A HN 0.079 nan 8.150 nan 0.000 0.427 153 R N -0.001 120.516 120.500 0.029 0.000 2.120 153 R HA -0.096 4.247 4.340 0.003 0.000 0.234 153 R C 1.858 178.179 176.300 0.035 0.000 1.123 153 R CA 2.222 58.341 56.100 0.031 0.000 0.975 153 R CB -0.519 29.794 30.300 0.022 0.000 0.866 153 R HN 0.995 nan 8.270 nan 0.000 0.446 154 G N 1.553 110.372 108.800 0.031 0.000 2.475 154 G HA2 -0.230 3.732 3.960 0.003 0.000 0.220 154 G HA3 -0.230 3.732 3.960 0.003 0.000 0.220 154 G C 1.354 176.281 174.900 0.046 0.000 1.125 154 G CA 0.580 45.700 45.100 0.034 0.000 0.755 154 G HN 0.210 nan 8.290 nan 0.000 0.565 155 I N 0.620 121.218 120.570 0.047 0.000 2.286 155 I HA -0.096 4.076 4.170 0.003 0.000 0.248 155 I C 2.773 178.937 176.117 0.078 0.000 1.115 155 I CA 0.937 62.270 61.300 0.056 0.000 1.392 155 I CB -0.894 37.138 38.000 0.052 0.000 1.065 155 I HN 0.209 nan 8.210 nan 0.000 0.418 156 L N 0.058 121.331 121.223 0.083 0.000 2.044 156 L HA -0.137 4.205 4.340 0.003 0.000 0.205 156 L C 2.479 179.433 176.870 0.140 0.000 1.075 156 L CA 1.075 55.984 54.840 0.115 0.000 0.747 156 L CB -0.599 41.519 42.059 0.097 0.000 0.903 156 L HN 0.204 nan 8.230 nan 0.000 0.435 157 E N -0.320 119.936 120.200 0.094 0.000 2.077 157 E HA -0.226 4.126 4.350 0.003 0.000 0.193 157 E C 2.331 179.015 176.600 0.140 0.000 0.989 157 E CA 1.486 57.943 56.400 0.095 0.000 0.800 157 E CB -0.131 29.594 29.700 0.042 0.000 0.746 157 E HN 0.304 nan 8.360 nan 0.000 0.452 158 S N 0.851 116.612 115.700 0.102 0.000 2.348 158 S HA -0.209 4.263 4.470 0.003 0.000 0.221 158 S C 1.979 176.637 174.600 0.098 0.000 1.033 158 S CA 1.686 59.936 58.200 0.084 0.000 1.010 158 S CB -0.051 63.183 63.200 0.057 0.000 0.891 158 S HN -0.009 nan 8.310 nan 0.000 0.442 159 K N 0.567 121.034 120.400 0.112 0.000 2.063 159 K HA -0.054 4.269 4.320 0.003 0.000 0.208 159 K C 1.762 178.437 176.600 0.126 0.000 1.048 159 K CA 1.665 58.014 56.287 0.104 0.000 0.928 159 K CB -0.942 31.635 32.500 0.128 0.000 0.713 159 K HN 0.460 nan 8.250 nan 0.000 0.442 160 F N 0.797 120.779 119.950 0.054 0.000 2.069 160 F HA -0.171 4.358 4.527 0.004 0.000 0.298 160 F C 1.603 177.419 175.800 0.028 0.000 1.113 160 F CA 1.688 59.726 58.000 0.063 0.000 1.214 160 F CB -0.199 38.842 39.000 0.067 0.000 0.978 160 F HN -0.020 nan 8.300 nan 0.000 0.474 161 L N -0.036 121.318 121.223 0.219 0.000 2.046 161 L HA -0.228 4.114 4.340 0.003 0.000 0.208 161 L C 2.509 179.349 176.870 -0.050 0.000 1.077 161 L CA 1.871 56.766 54.840 0.091 0.000 0.747 161 L CB -0.934 41.191 42.059 0.110 0.000 0.896 161 L HN 0.276 nan 8.230 nan 0.000 0.432 162 E N 0.799 120.967 120.200 -0.053 0.000 2.031 162 E HA -0.231 4.121 4.350 0.003 0.000 0.193 162 E C 2.362 178.814 176.600 -0.246 0.000 0.994 162 E CA 1.310 57.641 56.400 -0.116 0.000 0.800 162 E CB -0.054 29.596 29.700 -0.083 0.000 0.752 162 E HN 0.447 nan 8.360 nan 0.000 0.447 163 L N 0.654 121.693 121.223 -0.307 0.000 2.093 163 L HA -0.161 4.181 4.340 0.003 0.000 0.208 163 L C 2.832 179.361 176.870 -0.569 0.000 1.085 163 L CA 1.265 55.755 54.840 -0.582 0.000 0.755 163 L CB -0.450 41.356 42.059 -0.422 0.000 0.904 163 L HN 0.146 nan 8.230 nan 0.000 0.435 164 K N 0.258 120.424 120.400 -0.391 0.000 2.063 164 K HA -0.273 4.049 4.320 0.003 0.000 0.208 164 K C 2.216 178.712 176.600 -0.173 0.000 1.048 164 K CA 1.646 57.773 56.287 -0.267 0.000 0.928 164 K CB -0.065 32.259 32.500 -0.294 0.000 0.713 164 K HN 0.266 nan 8.250 nan 0.000 0.442 165 Q N 0.865 120.558 119.800 -0.179 0.000 2.050 165 Q HA -0.225 4.117 4.340 0.003 0.000 0.202 165 Q C 2.083 177.982 176.000 -0.168 0.000 0.980 165 Q CA 1.831 57.555 55.803 -0.131 0.000 0.840 165 Q CB -0.046 28.627 28.738 -0.109 0.000 0.898 165 Q HN 0.254 nan 8.270 nan 0.000 0.424 166 K N -0.318 119.901 120.400 -0.302 0.000 2.103 166 K HA -0.141 4.181 4.320 0.003 0.000 0.207 166 K C 1.592 178.036 176.600 -0.260 0.000 1.048 166 K CA 1.413 57.482 56.287 -0.363 0.000 0.930 166 K CB -0.196 31.938 32.500 -0.610 0.000 0.716 166 K HN 0.264 nan 8.250 nan 0.000 0.444 167 F N 1.182 121.039 119.950 -0.154 0.000 2.710 167 F HA -0.010 4.518 4.527 0.003 0.000 0.298 167 F C 0.429 176.169 175.800 -0.101 0.000 1.137 167 F CA -0.648 57.266 58.000 -0.142 0.000 1.444 167 F CB -0.007 38.895 39.000 -0.164 0.000 1.111 167 F HN 0.137 nan 8.300 nan 0.000 0.580 168 Q N 2.398 122.235 119.800 0.062 0.000 3.331 168 Q HA -0.297 4.045 4.340 0.003 0.000 0.252 168 Q C 0.675 176.689 176.000 0.023 0.000 1.497 168 Q CA 0.788 56.604 55.803 0.021 0.000 0.728 168 Q CB -0.592 28.142 28.738 -0.007 0.000 0.927 168 Q HN 0.610 nan 8.270 nan 0.000 0.443 169 Q N 0.384 120.193 119.800 0.015 0.000 2.087 169 Q HA -0.309 4.033 4.340 0.003 0.000 0.153 169 Q C 0.624 176.616 176.000 -0.014 0.000 0.706 169 Q CA 1.549 57.350 55.803 -0.002 0.000 1.467 169 Q CB -1.675 27.059 28.738 -0.007 0.000 1.557 169 Q HN 0.875 nan 8.270 nan 0.000 0.862 170 G N 0.826 109.625 108.800 -0.002 0.000 2.634 170 G HA2 0.256 4.218 3.960 0.003 0.000 0.255 170 G HA3 0.256 4.218 3.960 0.003 0.000 0.255 170 G C -0.546 174.314 174.900 -0.067 0.000 1.205 170 G CA -0.184 44.901 45.100 -0.025 0.000 0.884 170 G HN 0.253 nan 8.290 nan 0.000 0.549 171 E N -0.714 119.426 120.200 -0.099 0.000 2.384 171 E HA 0.183 4.535 4.350 0.003 0.000 0.266 171 E C -0.225 176.254 176.600 -0.202 0.000 1.012 171 E CA -0.503 55.810 56.400 -0.146 0.000 0.901 171 E CB 0.717 30.308 29.700 -0.182 0.000 0.967 171 E HN 0.076 nan 8.360 nan 0.000 0.435 172 V N 8.352 128.132 119.914 -0.224 0.000 2.415 172 V HA 0.148 4.270 4.120 0.003 0.000 0.267 172 V C -1.711 174.371 176.094 -0.020 0.000 1.042 172 V CA -1.238 60.795 62.300 -0.445 0.000 1.000 172 V CB 0.415 32.061 31.823 -0.294 0.000 1.015 172 V HN 0.738 nan 8.190 nan 0.000 0.478 173 P HA 0.071 nan 4.420 nan 0.000 0.269 173 P C -0.431 176.929 177.300 0.099 0.000 1.215 173 P CA -0.541 62.633 63.100 0.124 0.000 0.780 173 P CB 1.037 32.806 31.700 0.114 0.000 0.898 174 L N 4.543 125.605 121.223 -0.269 0.000 2.433 174 L HA 0.312 4.654 4.340 0.003 0.000 0.275 174 L C -2.342 174.111 176.870 -0.696 0.000 1.128 174 L CA -1.756 52.521 54.840 -0.939 0.000 0.875 174 L CB -0.496 41.122 42.059 -0.736 0.000 1.171 174 L HN 0.228 nan 8.230 nan 0.000 0.463 175 P HA 0.139 nan 4.420 nan 0.000 0.271 175 P C 0.392 177.125 177.300 -0.945 0.000 1.216 175 P CA -0.057 62.094 63.100 -1.581 0.000 0.776 175 P CB 0.792 30.912 31.700 -2.634 0.000 0.881 176 S N 2.061 117.388 115.700 -0.622 0.000 2.442 176 S HA -0.168 4.304 4.470 0.003 0.000 0.236 176 S C 1.144 175.619 174.600 -0.210 0.000 1.007 176 S CA 0.825 58.859 58.200 -0.276 0.000 0.965 176 S CB -1.185 61.977 63.200 -0.064 0.000 0.773 176 S HN 0.526 nan 8.310 nan 0.000 0.504 177 F N -2.004 117.849 119.950 -0.161 0.000 2.645 177 F HA 0.661 5.189 4.527 0.003 0.000 0.300 177 F C 0.043 175.806 175.800 -0.062 0.000 1.115 177 F CA -2.241 55.695 58.000 -0.107 0.000 1.355 177 F CB -0.710 38.245 39.000 -0.075 0.000 1.026 177 F HN 0.179 nan 8.300 nan 0.000 0.536 178 W N 1.319 122.367 121.300 -0.420 0.000 2.600 178 W HA 0.651 5.312 4.660 0.002 0.000 0.325 178 W C -0.111 176.277 176.519 -0.218 0.000 1.034 178 W CA -0.585 56.599 57.345 -0.268 0.000 1.226 178 W CB 1.680 30.909 29.460 -0.385 0.000 1.379 178 W HN 0.241 nan 8.180 nan 0.000 0.466 179 G N 1.775 110.163 108.800 -0.688 0.000 2.791 179 G HA2 0.653 4.615 3.960 0.003 0.000 0.158 179 G HA3 0.653 4.615 3.960 0.003 0.000 0.158 179 G C -0.732 173.666 174.900 -0.837 0.000 1.193 179 G CA 0.030 44.785 45.100 -0.575 0.000 1.032 179 G HN 0.996 nan 8.290 nan 0.000 0.557 180 G N -1.710 106.542 108.800 -0.912 0.000 2.550 180 G HA2 0.622 4.585 3.960 0.003 0.000 0.293 180 G HA3 0.622 4.585 3.960 0.003 0.000 0.293 180 G C -2.125 171.999 174.900 -1.294 0.000 1.402 180 G CA -0.668 43.747 45.100 -1.141 0.000 0.784 180 G HN 0.563 nan 8.290 nan 0.000 0.482 181 F N -0.527 118.793 119.950 -1.049 0.000 2.577 181 F HA 0.752 5.281 4.527 0.003 0.000 0.318 181 F C 0.369 175.771 175.800 -0.664 0.000 1.065 181 F CA -0.851 56.655 58.000 -0.822 0.000 0.929 181 F CB 2.743 41.191 39.000 -0.920 0.000 1.237 181 F HN 0.437 nan 8.300 nan 0.000 0.468 182 R N 1.641 122.042 120.500 -0.165 0.000 2.393 182 R HA 0.728 5.070 4.340 0.003 0.000 0.315 182 R C -2.064 174.237 176.300 0.002 0.000 0.952 182 R CA -0.494 55.556 56.100 -0.084 0.000 0.842 182 R CB 1.458 31.716 30.300 -0.070 0.000 1.163 182 R HN 0.569 nan 8.270 nan 0.000 0.450 183 V N 4.812 124.756 119.914 0.050 0.000 2.350 183 V HA 0.196 4.318 4.120 0.003 0.000 0.276 183 V C 0.274 176.398 176.094 0.050 0.000 1.028 183 V CA -0.584 61.753 62.300 0.063 0.000 0.860 183 V CB 1.191 33.076 31.823 0.102 0.000 0.990 183 V HN 0.997 nan 8.190 nan 0.000 0.453 184 S N 6.003 121.727 115.700 0.039 0.000 2.584 184 S HA 0.472 4.944 4.470 0.003 0.000 0.270 184 S C -0.247 174.392 174.600 0.065 0.000 1.346 184 S CA -0.578 57.650 58.200 0.047 0.000 1.018 184 S CB 0.472 63.690 63.200 0.030 0.000 0.899 184 S HN 0.511 nan 8.310 nan 0.000 0.542 185 L N 1.945 123.230 121.223 0.104 0.000 2.314 185 L HA 0.357 4.699 4.340 0.003 0.000 0.275 185 L C 1.071 178.081 176.870 0.233 0.000 1.068 185 L CA -0.225 54.722 54.840 0.178 0.000 0.894 185 L CB 0.050 42.267 42.059 0.264 0.000 1.275 185 L HN 0.848 nan 8.230 nan 0.000 0.432 186 E N 1.470 121.766 120.200 0.160 0.000 2.166 186 E HA 0.072 4.424 4.350 0.003 0.000 0.192 186 E C -0.018 176.737 176.600 0.258 0.000 0.967 186 E CA 0.582 57.062 56.400 0.133 0.000 0.840 186 E CB 0.512 30.250 29.700 0.064 0.000 0.795 186 E HN 0.623 nan 8.360 nan 0.000 0.470 187 Q N 0.061 120.003 119.800 0.238 0.000 2.418 187 Q HA 0.572 4.914 4.340 0.003 0.000 0.282 187 Q C -1.176 174.897 176.000 0.122 0.000 1.044 187 Q CA -0.411 55.543 55.803 0.252 0.000 0.813 187 Q CB 3.059 31.888 28.738 0.152 0.000 1.428 187 Q HN -0.007 nan 8.270 nan 0.000 0.402 188 I N 1.194 121.809 120.570 0.074 0.000 2.571 188 I HA 0.269 4.441 4.170 0.003 0.000 0.286 188 I C -0.947 175.075 176.117 -0.159 0.000 1.134 188 I CA -0.421 60.779 61.300 -0.167 0.000 1.052 188 I CB 2.146 39.922 38.000 -0.373 0.000 1.237 188 I HN 0.590 nan 8.210 nan 0.000 0.435 189 E N 6.114 126.178 120.200 -0.226 0.000 2.179 189 E HA 0.584 4.936 4.350 0.003 0.000 0.275 189 E C -1.734 174.686 176.600 -0.300 0.000 0.945 189 E CA -0.534 55.820 56.400 -0.075 0.000 0.792 189 E CB 1.540 31.272 29.700 0.053 0.000 1.125 189 E HN 0.331 nan 8.360 nan 0.000 0.397 190 F N 3.374 123.458 119.950 0.222 0.000 2.495 190 F HA 0.436 4.965 4.527 0.004 0.000 0.327 190 F C -0.623 175.459 175.800 0.471 0.000 1.103 190 F CA -0.699 57.451 58.000 0.251 0.000 0.949 190 F CB 1.086 40.056 39.000 -0.050 0.000 1.142 190 F HN 0.462 nan 8.300 nan 0.000 0.457 191 W N 4.126 125.745 121.300 0.532 0.000 2.739 191 W HA 0.604 5.266 4.660 0.004 0.000 0.331 191 W C -1.476 175.273 176.519 0.384 0.000 1.049 191 W CA -0.762 56.798 57.345 0.359 0.000 1.234 191 W CB 1.627 31.185 29.460 0.163 0.000 1.404 191 W HN 0.443 nan 8.180 nan 0.000 0.477 192 Q N 4.470 124.123 119.800 -0.245 0.000 2.303 192 Q HA 0.506 4.848 4.340 0.003 0.000 0.267 192 Q C 0.065 175.500 176.000 -0.942 0.000 1.011 192 Q CA -0.517 55.076 55.803 -0.351 0.000 0.740 192 Q CB 1.610 30.350 28.738 0.003 0.000 1.250 192 Q HN 0.667 nan 8.270 nan 0.000 0.458 193 G N 1.707 109.762 108.800 -1.241 0.000 2.474 193 G HA2 0.412 4.374 3.960 0.003 0.000 0.233 193 G HA3 0.412 4.374 3.960 0.003 0.000 0.233 193 G C -0.025 174.840 174.900 -0.058 0.000 1.278 193 G CA 0.293 44.886 45.100 -0.844 0.000 0.861 193 G HN 0.721 nan 8.290 nan 0.000 0.567 194 G N 0.024 109.019 108.800 0.325 0.000 3.105 194 G HA2 0.620 4.582 3.960 0.003 0.000 0.277 194 G HA3 0.620 4.582 3.960 0.003 0.000 0.277 194 G C -0.811 174.133 174.900 0.073 0.000 1.375 194 G CA -0.710 44.450 45.100 0.100 0.000 0.962 194 G HN 0.602 nan 8.290 nan 0.000 0.541 195 E N -0.747 119.370 120.200 -0.139 0.000 2.283 195 E HA 0.392 4.744 4.350 0.003 0.000 0.267 195 E C -0.420 175.993 176.600 -0.313 0.000 1.045 195 E CA -0.478 55.737 56.400 -0.309 0.000 0.884 195 E CB 0.712 30.055 29.700 -0.594 0.000 1.106 195 E HN 0.704 nan 8.360 nan 0.000 0.408 196 H N 1.175 120.214 119.070 -0.051 0.000 2.861 196 H HA -0.177 4.381 4.556 0.003 0.000 0.289 196 H C -0.053 175.218 175.328 -0.095 0.000 1.176 196 H CA 0.026 56.039 56.048 -0.058 0.000 1.146 196 H CB -0.849 28.883 29.762 -0.050 0.000 1.330 196 H HN 0.451 nan 8.280 nan 0.000 0.379 197 R N -1.810 118.661 120.500 -0.048 0.000 3.875 197 R HA -0.165 4.177 4.340 0.003 0.000 0.321 197 R C -0.430 175.554 176.300 -0.527 0.000 1.196 197 R CA 1.134 57.089 56.100 -0.240 0.000 0.868 197 R CB -2.076 28.218 30.300 -0.009 0.000 1.333 197 R HN 0.622 nan 8.270 nan 0.000 0.522 198 L N 2.565 123.559 121.223 -0.382 0.000 2.556 198 L HA 0.249 4.591 4.340 0.003 0.000 0.245 198 L C 0.786 177.483 176.870 -0.287 0.000 1.174 198 L CA -0.478 54.202 54.840 -0.266 0.000 1.117 198 L CB 0.278 42.282 42.059 -0.091 0.000 1.409 198 L HN 0.017 nan 8.230 nan 0.000 0.411 199 H N 0.087 119.138 119.070 -0.031 0.000 2.597 199 H HA 0.253 4.811 4.556 0.004 0.000 0.370 199 H C -0.545 174.642 175.328 -0.236 0.000 1.281 199 H CA -0.435 55.474 56.048 -0.231 0.000 1.422 199 H CB 1.006 30.503 29.762 -0.443 0.000 1.524 199 H HN 0.289 nan 8.280 nan 0.000 0.607 200 D N 1.275 121.566 120.400 -0.182 0.000 2.177 200 D HA 0.314 4.956 4.640 0.003 0.000 0.247 200 D C 0.176 176.412 176.300 -0.106 0.000 1.063 200 D CA -0.262 53.668 54.000 -0.117 0.000 0.867 200 D CB 1.520 42.334 40.800 0.023 0.000 1.168 200 D HN 0.299 nan 8.370 nan 0.000 0.445 201 R N 1.904 122.310 120.500 -0.157 0.000 2.538 201 R HA 0.454 4.796 4.340 0.003 0.000 0.292 201 R C -1.118 175.038 176.300 -0.239 0.000 1.008 201 R CA -0.673 55.419 56.100 -0.013 0.000 0.896 201 R CB 1.560 31.907 30.300 0.078 0.000 1.187 201 R HN 0.282 nan 8.270 nan 0.000 0.440 202 F N 2.836 122.913 119.950 0.213 0.000 2.539 202 F HA 0.382 4.911 4.527 0.003 0.000 0.318 202 F C -0.658 175.289 175.800 0.245 0.000 1.135 202 F CA -0.971 57.129 58.000 0.167 0.000 0.915 202 F CB 1.854 40.924 39.000 0.117 0.000 1.176 202 F HN 0.207 nan 8.300 nan 0.000 0.440 203 L N 5.096 126.506 121.223 0.312 0.000 2.280 203 L HA 0.511 4.853 4.340 0.003 0.000 0.287 203 L C -1.517 175.506 176.870 0.256 0.000 1.023 203 L CA -0.558 54.447 54.840 0.274 0.000 0.819 203 L CB 0.240 42.403 42.059 0.172 0.000 1.212 203 L HN 0.395 nan 8.230 nan 0.000 0.420 204 Y N 3.765 124.178 120.300 0.187 0.000 2.336 204 Y HA 0.523 5.075 4.550 0.003 0.000 0.335 204 Y C -0.060 176.054 175.900 0.357 0.000 1.046 204 Y CA -0.112 58.107 58.100 0.198 0.000 1.198 204 Y CB 1.077 39.475 38.460 -0.103 0.000 1.182 204 Y HN 0.532 nan 8.280 nan 0.000 0.502 205 Q N 2.479 122.617 119.800 0.564 0.000 2.310 205 Q HA 0.435 4.777 4.340 0.003 0.000 0.270 205 Q C -0.821 175.385 176.000 0.342 0.000 1.025 205 Q CA -1.257 54.796 55.803 0.417 0.000 0.772 205 Q CB 2.161 31.029 28.738 0.217 0.000 1.253 205 Q HN 0.444 nan 8.270 nan 0.000 0.450 206 R N 1.836 122.411 120.500 0.124 0.000 2.458 206 R HA 0.019 4.361 4.340 0.003 0.000 0.303 206 R C -0.744 175.462 176.300 -0.157 0.000 1.013 206 R CA 0.687 56.591 56.100 -0.327 0.000 1.026 206 R CB 0.277 30.338 30.300 -0.399 0.000 0.948 206 R HN 0.592 nan 8.270 nan 0.000 0.417 207 E N 4.257 124.351 120.200 -0.178 0.000 2.518 207 E HA 0.154 4.506 4.350 0.003 0.000 0.240 207 E C -0.516 176.012 176.600 -0.120 0.000 0.996 207 E CA -0.460 55.885 56.400 -0.092 0.000 0.768 207 E CB 0.157 29.840 29.700 -0.028 0.000 1.329 207 E HN 0.818 nan 8.360 nan 0.000 0.408 208 N N 1.861 120.489 118.700 -0.120 0.000 1.854 208 N HA -0.260 4.482 4.740 0.003 0.000 0.172 208 N C 0.215 175.628 175.510 -0.162 0.000 0.700 208 N CA 1.808 54.792 53.050 -0.110 0.000 1.268 208 N CB -0.887 37.556 38.487 -0.073 0.000 1.408 208 N HN 0.489 nan 8.380 nan 0.000 0.428 209 D N 0.097 120.412 120.400 -0.141 0.000 2.355 209 D HA 0.463 5.105 4.640 0.003 0.000 0.206 209 D C 0.382 176.543 176.300 -0.231 0.000 1.010 209 D CA 0.955 54.856 54.000 -0.164 0.000 0.875 209 D CB 0.132 40.879 40.800 -0.088 0.000 0.966 209 D HN 0.548 nan 8.370 nan 0.000 0.512 210 A N -0.470 122.237 122.820 -0.188 0.000 2.247 210 A HA 0.582 4.904 4.320 0.003 0.000 0.313 210 A C -1.051 176.393 177.584 -0.234 0.000 1.109 210 A CA -0.494 51.459 52.037 -0.139 0.000 0.890 210 A CB 0.448 19.445 19.000 -0.006 0.000 1.239 210 A HN 0.138 nan 8.150 nan 0.000 0.506 211 W N 0.343 121.689 121.300 0.077 0.000 2.471 211 W HA 0.517 5.179 4.660 0.003 0.000 0.318 211 W C 0.260 176.809 176.519 0.050 0.000 1.034 211 W CA -0.326 57.085 57.345 0.110 0.000 1.224 211 W CB 1.353 30.954 29.460 0.235 0.000 1.335 211 W HN 0.653 nan 8.180 nan 0.000 0.452 212 K N 4.233 124.793 120.400 0.267 0.000 2.276 212 K HA 0.544 4.866 4.320 0.003 0.000 0.283 212 K C -0.777 175.894 176.600 0.118 0.000 1.044 212 K CA -0.187 56.187 56.287 0.145 0.000 0.944 212 K CB 0.530 33.093 32.500 0.106 0.000 1.012 212 K HN 0.550 nan 8.250 nan 0.000 0.472 213 I N 4.083 124.661 120.570 0.013 0.000 2.447 213 I HA 0.272 4.444 4.170 0.003 0.000 0.287 213 I C -0.822 175.311 176.117 0.027 0.000 1.023 213 I CA -0.786 60.457 61.300 -0.095 0.000 1.083 213 I CB 1.870 39.659 38.000 -0.351 0.000 1.245 213 I HN 0.594 nan 8.210 nan 0.000 0.434 214 D N 5.203 125.656 120.400 0.088 0.000 2.601 214 D HA 0.323 4.965 4.640 0.003 0.000 0.230 214 D C -0.780 175.570 176.300 0.084 0.000 1.106 214 D CA -0.699 53.361 54.000 0.099 0.000 0.873 214 D CB 2.884 43.718 40.800 0.057 0.000 1.515 214 D HN 0.407 nan 8.370 nan 0.000 0.468 215 R N 1.563 122.025 120.500 -0.062 0.000 2.357 215 R HA 0.505 4.847 4.340 0.003 0.000 0.296 215 R C -0.887 175.296 176.300 -0.195 0.000 1.052 215 R CA -0.384 55.458 56.100 -0.431 0.000 0.988 215 R CB 0.572 30.565 30.300 -0.511 0.000 1.025 215 R HN 0.365 nan 8.270 nan 0.000 0.469 216 L N 3.485 124.603 121.223 -0.175 0.000 2.334 216 L HA 0.527 4.869 4.340 0.003 0.000 0.276 216 L C 0.173 177.017 176.870 -0.044 0.000 1.014 216 L CA -1.206 53.602 54.840 -0.053 0.000 0.815 216 L CB 1.888 43.958 42.059 0.019 0.000 1.268 216 L HN 0.786 nan 8.230 nan 0.000 0.428 217 A N 4.413 127.226 122.820 -0.013 0.000 2.498 217 A HA 0.429 4.751 4.320 0.003 0.000 0.239 217 A C -1.977 175.642 177.584 0.058 0.000 1.068 217 A CA -0.665 51.374 52.037 0.004 0.000 0.766 217 A CB -0.596 18.410 19.000 0.010 0.000 1.003 217 A HN 0.536 nan 8.150 nan 0.000 0.497 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 63.215 63.100 0.192 0.000 0.800 218 P CB 0.000 31.776 31.700 0.126 0.000 0.726