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 3hav_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNLDAEIYE HLNKQIKINE LRYLSSGDDS DTFLCNEQYV VKVPKRDSVR DATA SEQUENCE ISQKREFELY RFLENCKLSY QIPAVVYQSD RFNIMKYIKG ERITYEQYHK DATA SEQUENCE LSEKEKDALA YDEATFLKEL HSIEIDCSVS LFSDALVNKK DKFLQDKKLL DATA SEQUENCE ISILEKEQLL TDEMLEHIET IYENILNNAV LFKYTPCLVH NDFSANNMIF DATA SEQUENCE RNNRLFGVID FGDFNVGDPD NDFLCLLDCS TDDFGKEFGR KVLKYYQHKA DATA SEQUENCE PEVAERKAEL NDVYWSIDQI IYGYXXXDRE MLIKGVSELL QTQAEMFIF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 V N 2.225 122.176 119.914 0.062 0.000 2.513 2 V HA -0.035 4.092 4.120 0.013 0.000 0.261 2 V C -1.322 174.846 176.094 0.123 0.000 1.886 2 V CA -0.461 61.927 62.300 0.146 0.000 0.794 2 V CB 0.455 32.396 31.823 0.196 0.000 1.313 2 V HN 0.567 nan 8.190 nan 0.000 0.546 3 N N 5.045 123.846 118.700 0.168 0.000 2.412 3 N HA 0.277 5.024 4.740 0.013 0.000 0.279 3 N C -0.558 175.057 175.510 0.175 0.000 1.287 3 N CA 0.470 53.593 53.050 0.122 0.000 0.948 3 N CB 0.357 38.913 38.487 0.114 0.000 1.255 3 N HN 0.672 nan 8.380 nan 0.000 0.485 4 L N 1.945 123.192 121.223 0.040 0.000 2.330 4 L HA 0.375 4.723 4.340 0.013 0.000 0.271 4 L C -0.159 176.722 176.870 0.019 0.000 1.013 4 L CA -1.095 53.748 54.840 0.005 0.000 0.816 4 L CB 1.439 43.388 42.059 -0.183 0.000 1.287 4 L HN 0.457 nan 8.230 nan 0.000 0.435 5 D N 1.859 122.294 120.400 0.058 0.000 2.472 5 D HA 0.089 4.737 4.640 0.013 0.000 0.248 5 D C 0.975 177.310 176.300 0.059 0.000 1.174 5 D CA 0.710 54.749 54.000 0.065 0.000 0.883 5 D CB 1.606 42.462 40.800 0.093 0.000 1.149 5 D HN 0.605 nan 8.370 nan 0.000 0.488 6 A N 4.061 126.905 122.820 0.039 0.000 1.948 6 A HA -0.249 4.079 4.320 0.013 0.000 0.220 6 A C 1.966 179.616 177.584 0.110 0.000 1.177 6 A CA 1.831 53.892 52.037 0.041 0.000 0.636 6 A CB -0.560 18.442 19.000 0.005 0.000 0.815 6 A HN 0.813 nan 8.150 nan 0.000 0.449 7 E N -0.648 119.623 120.200 0.117 0.000 2.107 7 E HA -0.124 4.234 4.350 0.013 0.000 0.191 7 E C 1.749 178.501 176.600 0.254 0.000 0.982 7 E CA 0.898 57.405 56.400 0.178 0.000 0.809 7 E CB -0.065 29.731 29.700 0.160 0.000 0.756 7 E HN 0.516 nan 8.360 nan 0.000 0.459 8 I N 0.526 121.206 120.570 0.184 0.000 2.286 8 I HA -0.226 3.951 4.170 0.013 0.000 0.245 8 I C 2.177 178.339 176.117 0.075 0.000 1.104 8 I CA 1.139 62.543 61.300 0.173 0.000 1.397 8 I CB -1.158 36.898 38.000 0.093 0.000 1.072 8 I HN 0.270 nan 8.210 nan 0.000 0.417 9 Y N 1.907 122.156 120.300 -0.085 0.000 2.181 9 Y HA -0.261 4.291 4.550 0.003 0.000 0.288 9 Y C 2.725 178.562 175.900 -0.106 0.000 1.146 9 Y CA 2.167 60.175 58.100 -0.154 0.000 1.164 9 Y CB -0.086 38.287 38.460 -0.145 0.000 0.982 9 Y HN 0.228 nan 8.280 nan 0.000 0.515 10 E N -1.301 118.955 120.200 0.094 0.000 2.106 10 E HA -0.239 4.119 4.350 0.013 0.000 0.192 10 E C 1.935 178.443 176.600 -0.154 0.000 0.984 10 E CA 1.266 57.642 56.400 -0.040 0.000 0.806 10 E CB -0.223 29.446 29.700 -0.052 0.000 0.750 10 E HN 0.626 nan 8.360 nan 0.000 0.458 11 H N 0.180 119.260 119.070 0.016 0.000 2.436 11 H HA -0.030 4.531 4.556 0.008 0.000 0.294 11 H C 2.330 177.702 175.328 0.075 0.000 1.048 11 H CA 0.737 56.830 56.048 0.075 0.000 1.353 11 H CB 0.098 29.971 29.762 0.185 0.000 1.414 11 H HN 0.249 nan 8.280 nan 0.000 0.536 12 L N 1.026 122.251 121.223 0.004 0.000 2.046 12 L HA -0.204 4.144 4.340 0.013 0.000 0.208 12 L C 1.877 178.538 176.870 -0.347 0.000 1.077 12 L CA 1.320 55.927 54.840 -0.389 0.000 0.747 12 L CB -0.185 41.455 42.059 -0.699 0.000 0.896 12 L HN 0.180 nan 8.230 nan 0.000 0.432 13 N N 0.158 118.632 118.700 -0.377 0.000 2.571 13 N HA -0.141 4.607 4.740 0.013 0.000 0.189 13 N C 1.364 176.739 175.510 -0.224 0.000 1.154 13 N CA 0.814 53.654 53.050 -0.350 0.000 0.907 13 N CB 0.094 38.340 38.487 -0.401 0.000 0.977 13 N HN 0.277 nan 8.380 nan 0.000 0.449 14 K N -0.850 119.441 120.400 -0.183 0.000 2.393 14 K HA 0.123 4.451 4.320 0.013 0.000 0.193 14 K C 0.831 177.325 176.600 -0.177 0.000 1.026 14 K CA 0.384 56.584 56.287 -0.144 0.000 1.064 14 K CB 0.469 32.910 32.500 -0.098 0.000 0.833 14 K HN 0.228 nan 8.250 nan 0.000 0.521 15 Q N -0.466 119.189 119.800 -0.241 0.000 2.391 15 Q HA 0.274 4.622 4.340 0.013 0.000 0.243 15 Q C 0.441 176.273 176.000 -0.280 0.000 0.874 15 Q CA 0.462 56.086 55.803 -0.299 0.000 0.950 15 Q CB 1.256 29.713 28.738 -0.469 0.000 1.103 15 Q HN 0.168 nan 8.270 nan 0.000 0.544 16 I N 0.828 121.219 120.570 -0.298 0.000 2.656 16 I HA 0.255 4.433 4.170 0.013 0.000 0.292 16 I C -0.353 175.626 176.117 -0.230 0.000 1.144 16 I CA -0.780 60.332 61.300 -0.313 0.000 1.038 16 I CB 2.736 40.462 38.000 -0.457 0.000 1.244 16 I HN -0.232 nan 8.210 nan 0.000 0.420 17 K N 6.942 127.252 120.400 -0.151 0.000 2.237 17 K HA 0.337 4.665 4.320 0.013 0.000 0.283 17 K C -0.373 176.167 176.600 -0.100 0.000 1.080 17 K CA -0.269 55.950 56.287 -0.112 0.000 0.965 17 K CB 0.071 32.535 32.500 -0.059 0.000 1.098 17 K HN 0.493 nan 8.250 nan 0.000 0.434 18 I N 4.804 125.276 120.570 -0.163 0.000 2.664 18 I HA -0.121 4.056 4.170 0.013 0.000 0.284 18 I C 0.929 177.019 176.117 -0.044 0.000 1.154 18 I CA -0.083 61.131 61.300 -0.144 0.000 1.402 18 I CB 0.338 38.154 38.000 -0.306 0.000 1.395 18 I HN 0.669 nan 8.210 nan 0.000 0.545 19 N N 4.657 123.352 118.700 -0.008 0.000 2.510 19 N HA 0.127 4.874 4.740 0.013 0.000 0.186 19 N C -0.126 175.397 175.510 0.022 0.000 1.051 19 N CA 0.423 53.481 53.050 0.014 0.000 0.877 19 N CB 0.556 39.053 38.487 0.017 0.000 1.183 19 N HN 0.601 nan 8.380 nan 0.000 0.443 20 E N -0.031 120.178 120.200 0.016 0.000 2.356 20 E HA 0.535 4.893 4.350 0.013 0.000 0.275 20 E C -1.190 175.414 176.600 0.006 0.000 0.904 20 E CA -0.404 56.005 56.400 0.015 0.000 0.757 20 E CB 2.827 32.531 29.700 0.007 0.000 1.232 20 E HN -0.096 nan 8.360 nan 0.000 0.442 21 L N 2.341 123.574 121.223 0.016 0.000 2.439 21 L HA 0.564 4.912 4.340 0.013 0.000 0.270 21 L C -0.847 176.053 176.870 0.051 0.000 0.972 21 L CA -0.555 54.291 54.840 0.011 0.000 0.836 21 L CB 1.689 43.730 42.059 -0.030 0.000 1.255 21 L HN 0.365 nan 8.230 nan 0.000 0.404 22 R N 2.156 122.693 120.500 0.063 0.000 2.670 22 R HA 0.431 4.779 4.340 0.013 0.000 0.289 22 R C -1.346 175.013 176.300 0.099 0.000 0.965 22 R CA -0.936 55.215 56.100 0.086 0.000 0.899 22 R CB 2.559 32.878 30.300 0.032 0.000 1.173 22 R HN 0.364 nan 8.270 nan 0.000 0.456 23 Y N 1.992 122.344 120.300 0.086 0.000 2.425 23 Y HA -0.019 4.574 4.550 0.071 0.000 0.331 23 Y C 1.450 177.299 175.900 -0.084 0.000 1.157 23 Y CA 0.441 58.496 58.100 -0.076 0.000 1.372 23 Y CB 0.748 39.153 38.460 -0.092 0.000 1.253 23 Y HN 0.485 nan 8.280 nan 0.000 0.536 24 L N 1.672 122.905 121.223 0.017 0.000 2.467 24 L HA 0.178 4.526 4.340 0.013 0.000 0.213 24 L C 0.097 176.990 176.870 0.038 0.000 1.053 24 L CA 0.378 55.236 54.840 0.031 0.000 0.847 24 L CB 0.248 42.322 42.059 0.024 0.000 1.075 24 L HN 0.667 nan 8.230 nan 0.000 0.479 25 S N -1.869 113.844 115.700 0.023 0.000 2.565 25 S HA 0.522 4.999 4.470 0.013 0.000 0.274 25 S C -0.937 173.665 174.600 0.003 0.000 1.144 25 S CA -0.734 57.475 58.200 0.014 0.000 0.849 25 S CB 2.009 65.222 63.200 0.021 0.000 1.103 25 S HN -0.083 nan 8.310 nan 0.000 0.455 26 S N 0.451 116.133 115.700 -0.031 0.000 2.557 26 S HA 0.919 5.396 4.470 0.013 0.000 0.291 26 S C 0.132 174.724 174.600 -0.014 0.000 1.116 26 S CA -0.373 57.804 58.200 -0.038 0.000 0.992 26 S CB 1.547 64.658 63.200 -0.147 0.000 1.028 26 S HN 1.280 nan 8.310 nan 0.000 0.484 27 G N 1.031 109.839 108.800 0.013 0.000 3.105 27 G HA2 0.519 4.487 3.960 0.013 0.000 0.277 27 G HA3 0.519 4.487 3.960 0.013 0.000 0.277 27 G C -0.698 174.219 174.900 0.028 0.000 1.375 27 G CA -0.684 44.430 45.100 0.023 0.000 0.962 27 G HN 0.520 nan 8.290 nan 0.000 0.541 28 D N -0.565 119.853 120.400 0.029 0.000 2.277 28 D HA 0.081 4.729 4.640 0.013 0.000 0.208 28 D C 0.773 177.090 176.300 0.027 0.000 0.962 28 D CA 0.875 54.892 54.000 0.027 0.000 0.865 28 D CB 0.478 41.294 40.800 0.026 0.000 0.939 28 D HN 0.252 nan 8.370 nan 0.000 0.510 29 D N -1.047 119.369 120.400 0.028 0.000 2.469 29 D HA 0.149 4.797 4.640 0.013 0.000 0.213 29 D C -0.175 176.151 176.300 0.045 0.000 1.135 29 D CA 0.220 54.234 54.000 0.024 0.000 0.834 29 D CB 0.728 41.530 40.800 0.003 0.000 1.009 29 D HN 0.132 nan 8.370 nan 0.000 0.507 30 S N -0.270 115.465 115.700 0.058 0.000 2.608 30 S HA 0.435 4.913 4.470 0.013 0.000 0.285 30 S C -1.931 172.714 174.600 0.076 0.000 1.108 30 S CA -1.018 57.230 58.200 0.079 0.000 0.858 30 S CB 2.069 65.318 63.200 0.082 0.000 1.077 30 S HN -0.232 nan 8.310 nan 0.000 0.450 31 D N 0.989 121.445 120.400 0.092 0.000 2.342 31 D HA 0.740 5.388 4.640 0.013 0.000 0.243 31 D C -0.951 175.302 176.300 -0.079 0.000 1.019 31 D CA -0.148 53.852 54.000 0.001 0.000 0.864 31 D CB 1.939 42.764 40.800 0.041 0.000 1.315 31 D HN 0.569 nan 8.370 nan 0.000 0.468 32 T N 1.544 115.962 114.554 -0.226 0.000 2.812 32 T HA 0.535 4.893 4.350 0.013 0.000 0.282 32 T C -0.875 173.589 174.700 -0.393 0.000 0.990 32 T CA -0.493 61.520 62.100 -0.145 0.000 0.960 32 T CB 0.297 69.173 68.868 0.012 0.000 0.948 32 T HN 0.112 nan 8.240 nan 0.000 0.438 33 F N 1.685 121.611 119.950 -0.039 0.000 2.538 33 F HA 0.577 5.062 4.527 -0.071 0.000 0.325 33 F C -0.025 175.730 175.800 -0.074 0.000 1.066 33 F CA -1.242 56.680 58.000 -0.129 0.000 0.946 33 F CB 1.477 40.343 39.000 -0.223 0.000 1.199 33 F HN 0.227 nan 8.300 nan 0.000 0.473 34 L N 3.462 124.733 121.223 0.080 0.000 2.277 34 L HA 0.424 4.771 4.340 0.013 0.000 0.284 34 L C -1.088 175.771 176.870 -0.018 0.000 1.028 34 L CA -0.485 54.329 54.840 -0.043 0.000 0.835 34 L CB 0.642 42.575 42.059 -0.212 0.000 1.215 34 L HN 0.746 nan 8.230 nan 0.000 0.425 35 C N 5.866 125.184 119.300 0.030 0.000 2.307 35 C HA 0.366 4.833 4.460 0.013 0.000 0.340 35 C C 0.987 176.026 174.990 0.081 0.000 1.275 35 C CA -0.452 58.597 59.018 0.052 0.000 1.811 35 C CB -0.288 27.492 27.740 0.067 0.000 2.372 35 C HN 0.999 nan 8.230 nan 0.000 0.531 36 N N 2.953 121.675 118.700 0.037 0.000 2.713 36 N HA -0.153 4.595 4.740 0.013 0.000 0.251 36 N C 0.351 175.830 175.510 -0.052 0.000 1.117 36 N CA 1.654 54.719 53.050 0.025 0.000 0.770 36 N CB -0.933 37.623 38.487 0.116 0.000 1.137 36 N HN 0.929 nan 8.380 nan 0.000 0.566 37 E N -2.066 118.069 120.200 -0.108 0.000 2.971 37 E HA -0.275 4.083 4.350 0.013 0.000 0.278 37 E C 0.530 177.036 176.600 -0.156 0.000 1.009 37 E CA 1.482 57.772 56.400 -0.183 0.000 0.862 37 E CB -1.415 28.231 29.700 -0.090 0.000 1.436 37 E HN 0.798 nan 8.360 nan 0.000 0.434 38 Q N -1.905 117.762 119.800 -0.222 0.000 2.167 38 Q HA 0.152 4.500 4.340 0.013 0.000 0.251 38 Q C -0.327 175.390 176.000 -0.472 0.000 0.768 38 Q CA 0.233 55.814 55.803 -0.370 0.000 0.944 38 Q CB 1.026 29.341 28.738 -0.704 0.000 1.179 38 Q HN 0.242 nan 8.270 nan 0.000 0.478 39 Y N 0.204 120.547 120.300 0.071 0.000 2.391 39 Y HA 0.495 5.008 4.550 -0.061 0.000 0.341 39 Y C -0.431 175.521 175.900 0.086 0.000 0.965 39 Y CA -1.236 56.917 58.100 0.090 0.000 1.067 39 Y CB 1.770 40.257 38.460 0.045 0.000 1.199 39 Y HN -0.292 nan 8.280 nan 0.000 0.450 40 V N 4.750 124.841 119.914 0.296 0.000 2.383 40 V HA 0.348 4.476 4.120 0.013 0.000 0.275 40 V C -0.444 175.808 176.094 0.263 0.000 1.036 40 V CA -0.741 61.707 62.300 0.248 0.000 0.889 40 V CB 1.248 33.231 31.823 0.266 0.000 0.985 40 V HN 0.551 nan 8.190 nan 0.000 0.459 41 V N 6.133 126.179 119.914 0.221 0.000 2.334 41 V HA 0.370 4.497 4.120 0.013 0.000 0.281 41 V C 0.078 176.321 176.094 0.248 0.000 1.016 41 V CA -0.948 61.472 62.300 0.199 0.000 0.832 41 V CB 1.331 33.178 31.823 0.041 0.000 0.999 41 V HN 0.794 nan 8.190 nan 0.000 0.439 42 K N 3.862 124.413 120.400 0.252 0.000 2.262 42 K HA 0.561 4.888 4.320 0.013 0.000 0.282 42 K C -0.825 175.910 176.600 0.225 0.000 1.066 42 K CA -0.432 55.990 56.287 0.225 0.000 0.901 42 K CB 1.779 34.420 32.500 0.236 0.000 1.089 42 K HN 0.456 nan 8.250 nan 0.000 0.476 43 V N 5.921 125.979 119.914 0.239 0.000 2.275 43 V HA 0.197 4.325 4.120 0.013 0.000 0.272 43 V C -2.273 173.926 176.094 0.175 0.000 1.028 43 V CA -2.299 60.151 62.300 0.251 0.000 0.810 43 V CB 0.679 32.692 31.823 0.317 0.000 1.043 43 V HN 0.624 nan 8.190 nan 0.000 0.453 44 P HA 0.242 nan 4.420 nan 0.000 0.269 44 P C 0.072 177.418 177.300 0.076 0.000 1.209 44 P CA -0.175 62.974 63.100 0.081 0.000 0.776 44 P CB 1.065 32.790 31.700 0.043 0.000 0.876 45 K N 1.045 121.482 120.400 0.060 0.000 2.413 45 K HA 0.257 4.585 4.320 0.013 0.000 0.204 45 K C 0.236 176.853 176.600 0.027 0.000 1.041 45 K CA 0.085 56.404 56.287 0.054 0.000 1.082 45 K CB 0.489 33.027 32.500 0.063 0.000 0.871 45 K HN 0.290 nan 8.250 nan 0.000 0.535 46 R N -0.663 119.845 120.500 0.014 0.000 2.740 46 R HA 0.170 4.518 4.340 0.013 0.000 0.273 46 R C -0.432 175.860 176.300 -0.014 0.000 0.998 46 R CA -0.709 55.388 56.100 -0.005 0.000 0.900 46 R CB 1.421 31.709 30.300 -0.020 0.000 1.223 46 R HN -0.062 nan 8.270 nan 0.000 0.466 47 D N 0.295 120.682 120.400 -0.021 0.000 2.144 47 D HA -0.141 4.506 4.640 0.013 0.000 0.200 47 D C 1.724 178.003 176.300 -0.034 0.000 0.978 47 D CA 1.982 55.965 54.000 -0.028 0.000 0.833 47 D CB 0.117 40.900 40.800 -0.028 0.000 0.961 47 D HN 0.528 nan 8.370 nan 0.000 0.470 48 S N -0.289 115.386 115.700 -0.041 0.000 2.399 48 S HA -0.106 4.371 4.470 0.013 0.000 0.231 48 S C 2.140 176.715 174.600 -0.042 0.000 1.022 48 S CA 0.935 59.105 58.200 -0.051 0.000 0.983 48 S CB -0.410 62.746 63.200 -0.074 0.000 0.803 48 S HN 0.069 nan 8.310 nan 0.000 0.480 49 V N 1.798 121.694 119.914 -0.030 0.000 2.407 49 V HA 0.011 4.139 4.120 0.013 0.000 0.245 49 V C 2.918 179.011 176.094 -0.002 0.000 1.041 49 V CA 1.585 63.879 62.300 -0.009 0.000 1.040 49 V CB -0.747 31.079 31.823 0.005 0.000 0.671 49 V HN 0.426 nan 8.190 nan 0.000 0.455 50 R N -0.156 120.336 120.500 -0.013 0.000 2.103 50 R HA -0.176 4.172 4.340 0.013 0.000 0.242 50 R C 2.231 178.512 176.300 -0.032 0.000 1.142 50 R CA 1.948 58.031 56.100 -0.028 0.000 0.960 50 R CB -0.464 29.813 30.300 -0.038 0.000 0.858 50 R HN 0.451 nan 8.270 nan 0.000 0.439 51 I N -0.333 120.218 120.570 -0.031 0.000 2.226 51 I HA -0.288 3.890 4.170 0.013 0.000 0.245 51 I C 2.628 178.734 176.117 -0.019 0.000 1.100 51 I CA 1.188 62.469 61.300 -0.032 0.000 1.374 51 I CB -0.362 37.614 38.000 -0.039 0.000 1.057 51 I HN 0.186 nan 8.210 nan 0.000 0.413 52 S N 0.223 115.916 115.700 -0.011 0.000 2.356 52 S HA -0.231 4.247 4.470 0.013 0.000 0.223 52 S C 2.037 176.676 174.600 0.065 0.000 1.032 52 S CA 1.496 59.700 58.200 0.007 0.000 1.005 52 S CB -0.146 63.056 63.200 0.004 0.000 0.867 52 S HN 0.420 nan 8.310 nan 0.000 0.449 53 Q N 0.385 120.229 119.800 0.074 0.000 2.119 53 Q HA -0.127 4.220 4.340 0.013 0.000 0.201 53 Q C 2.276 178.358 176.000 0.135 0.000 0.972 53 Q CA 1.389 57.277 55.803 0.142 0.000 0.847 53 Q CB -0.200 28.571 28.738 0.054 0.000 0.903 53 Q HN 0.547 nan 8.270 nan 0.000 0.433 54 K N 1.263 121.680 120.400 0.028 0.000 2.032 54 K HA -0.234 4.094 4.320 0.013 0.000 0.209 54 K C 2.138 178.775 176.600 0.060 0.000 1.048 54 K CA 1.862 58.153 56.287 0.007 0.000 0.927 54 K CB -0.034 32.444 32.500 -0.037 0.000 0.712 54 K HN 0.137 nan 8.250 nan 0.000 0.441 55 R N 0.162 120.695 120.500 0.056 0.000 2.153 55 R HA -0.065 4.283 4.340 0.013 0.000 0.218 55 R C 2.109 178.475 176.300 0.109 0.000 1.072 55 R CA 1.498 57.636 56.100 0.063 0.000 0.990 55 R CB -0.375 29.952 30.300 0.045 0.000 0.889 55 R HN 0.317 nan 8.270 nan 0.000 0.452 56 E N 0.439 120.726 120.200 0.145 0.000 2.077 56 E HA -0.187 4.171 4.350 0.013 0.000 0.193 56 E C 1.108 177.471 176.600 -0.396 0.000 0.989 56 E CA 1.195 57.587 56.400 -0.015 0.000 0.800 56 E CB -0.078 29.706 29.700 0.140 0.000 0.746 56 E HN 0.436 nan 8.360 nan 0.000 0.452 57 F N 1.261 121.096 119.950 -0.191 0.000 2.456 57 F HA 0.048 4.575 4.527 0.001 0.000 0.298 57 F C 2.092 177.852 175.800 -0.065 0.000 1.104 57 F CA 0.838 58.820 58.000 -0.030 0.000 1.435 57 F CB 0.079 39.144 39.000 0.108 0.000 1.078 57 F HN 0.057 nan 8.300 nan 0.000 0.546 58 E N -0.249 119.972 120.200 0.034 0.000 2.208 58 E HA -0.180 4.177 4.350 0.013 0.000 0.193 58 E C 2.074 178.594 176.600 -0.134 0.000 0.988 58 E CA 0.672 57.055 56.400 -0.028 0.000 0.828 58 E CB -0.223 29.448 29.700 -0.048 0.000 0.763 58 E HN 0.266 nan 8.360 nan 0.000 0.478 59 L N 0.098 121.117 121.223 -0.340 0.000 2.093 59 L HA -0.160 4.187 4.340 0.013 0.000 0.208 59 L C 1.821 178.519 176.870 -0.286 0.000 1.085 59 L CA 1.642 56.176 54.840 -0.511 0.000 0.755 59 L CB -0.406 41.029 42.059 -1.039 0.000 0.904 59 L HN 0.159 nan 8.230 nan 0.000 0.435 60 Y N -0.992 119.157 120.300 -0.252 0.000 2.224 60 Y HA -0.186 4.374 4.550 0.016 0.000 0.289 60 Y C 2.607 178.432 175.900 -0.125 0.000 1.146 60 Y CA 0.410 58.350 58.100 -0.267 0.000 1.182 60 Y CB -0.163 38.082 38.460 -0.358 0.000 0.983 60 Y HN 0.088 nan 8.280 nan 0.000 0.524 61 R N -0.186 120.374 120.500 0.100 0.000 2.075 61 R HA -0.174 4.174 4.340 0.013 0.000 0.232 61 R C 2.154 178.503 176.300 0.081 0.000 1.126 61 R CA 1.288 57.438 56.100 0.083 0.000 0.963 61 R CB -1.233 29.119 30.300 0.087 0.000 0.858 61 R HN 0.396 nan 8.270 nan 0.000 0.435 62 F N 1.115 121.043 119.950 -0.038 0.000 2.171 62 F HA -0.157 4.377 4.527 0.011 0.000 0.300 62 F C 1.645 177.441 175.800 -0.008 0.000 1.090 62 F CA 1.061 59.060 58.000 -0.001 0.000 1.293 62 F CB -0.036 38.981 39.000 0.029 0.000 1.013 62 F HN -0.111 nan 8.300 nan 0.000 0.486 63 L N 0.742 121.997 121.223 0.052 0.000 2.551 63 L HA -0.060 4.288 4.340 0.013 0.000 0.228 63 L C 1.986 178.787 176.870 -0.114 0.000 1.153 63 L CA 1.014 55.823 54.840 -0.052 0.000 0.851 63 L CB -1.244 40.794 42.059 -0.035 0.000 0.959 63 L HN 0.220 nan 8.230 nan 0.000 0.451 64 E N -0.481 119.657 120.200 -0.103 0.000 2.097 64 E HA -0.220 4.137 4.350 0.013 0.000 0.196 64 E C 1.021 177.547 176.600 -0.124 0.000 1.000 64 E CA 1.269 57.614 56.400 -0.091 0.000 0.804 64 E CB -0.007 29.655 29.700 -0.062 0.000 0.740 64 E HN 0.585 nan 8.360 nan 0.000 0.454 65 N N -0.426 118.156 118.700 -0.198 0.000 2.216 65 N HA -0.037 4.710 4.740 0.013 0.000 0.261 65 N C 1.013 176.409 175.510 -0.190 0.000 1.300 65 N CA 0.780 53.705 53.050 -0.207 0.000 0.938 65 N CB -0.525 37.785 38.487 -0.295 0.000 1.042 65 N HN 0.175 nan 8.380 nan 0.000 0.438 66 C N -1.702 117.473 119.300 -0.208 0.000 5.816 66 C HA -0.223 4.244 4.460 0.013 0.000 0.323 66 C C 0.217 175.148 174.990 -0.098 0.000 2.386 66 C CA 0.759 59.688 59.018 -0.148 0.000 2.153 66 C CB -2.330 25.330 27.740 -0.134 0.000 3.164 66 C HN 0.854 nan 8.230 nan 0.000 0.303 67 K N -0.381 119.964 120.400 -0.092 0.000 3.730 67 K HA -0.170 4.158 4.320 0.013 0.000 0.276 67 K C -0.163 176.400 176.600 -0.062 0.000 0.904 67 K CA 0.420 56.664 56.287 -0.072 0.000 0.741 67 K CB -1.061 31.399 32.500 -0.066 0.000 1.542 67 K HN 0.681 nan 8.250 nan 0.000 0.446 68 L N 0.320 121.513 121.223 -0.049 0.000 2.439 68 L HA 0.028 4.375 4.340 0.013 0.000 0.269 68 L C 1.538 178.386 176.870 -0.036 0.000 1.179 68 L CA -0.001 54.828 54.840 -0.018 0.000 0.828 68 L CB 1.199 43.287 42.059 0.049 0.000 1.106 68 L HN 0.222 nan 8.230 nan 0.000 0.467 69 S N 0.426 116.086 115.700 -0.066 0.000 2.603 69 S HA 0.103 4.580 4.470 0.013 0.000 0.220 69 S C -0.515 173.762 174.600 -0.539 0.000 0.967 69 S CA 0.378 58.399 58.200 -0.297 0.000 0.920 69 S CB -0.206 62.755 63.200 -0.398 0.000 0.773 69 S HN 0.337 nan 8.310 nan 0.000 0.529 70 Y N 0.673 121.012 120.300 0.066 0.000 2.545 70 Y HA 0.430 4.987 4.550 0.011 0.000 0.348 70 Y C 0.162 176.039 175.900 -0.038 0.000 1.002 70 Y CA -1.343 56.764 58.100 0.011 0.000 1.039 70 Y CB 0.934 39.471 38.460 0.128 0.000 1.271 70 Y HN -0.141 nan 8.280 nan 0.000 0.467 71 Q N 2.315 122.071 119.800 -0.073 0.000 2.314 71 Q HA 0.436 4.784 4.340 0.013 0.000 0.258 71 Q C -0.979 175.005 176.000 -0.028 0.000 0.954 71 Q CA -0.394 55.325 55.803 -0.141 0.000 0.890 71 Q CB 0.941 29.463 28.738 -0.360 0.000 1.210 71 Q HN 0.515 nan 8.270 nan 0.000 0.410 72 I N -0.645 119.908 120.570 -0.029 0.000 2.957 72 I HA 0.570 4.748 4.170 0.013 0.000 0.310 72 I C -2.627 173.359 176.117 -0.219 0.000 1.063 72 I CA -3.324 57.947 61.300 -0.047 0.000 1.033 72 I CB 0.537 38.517 38.000 -0.033 0.000 1.230 72 I HN 0.324 nan 8.210 nan 0.000 0.447 73 P HA 0.237 nan 4.420 nan 0.000 0.262 73 P C -0.969 176.039 177.300 -0.487 0.000 1.182 73 P CA 0.148 62.882 63.100 -0.610 0.000 0.761 73 P CB 0.233 31.129 31.700 -1.339 0.000 0.795 74 A N 3.909 126.578 122.820 -0.252 0.000 2.271 74 A HA 0.440 4.768 4.320 0.013 0.000 0.317 74 A C -0.184 177.385 177.584 -0.025 0.000 1.245 74 A CA -0.630 51.341 52.037 -0.111 0.000 0.857 74 A CB 0.484 19.460 19.000 -0.040 0.000 1.175 74 A HN 0.361 nan 8.150 nan 0.000 0.512 75 V N 3.425 123.359 119.914 0.034 0.000 2.637 75 V HA 0.172 4.300 4.120 0.013 0.000 0.296 75 V C 1.354 177.566 176.094 0.198 0.000 1.046 75 V CA 0.667 63.076 62.300 0.181 0.000 1.066 75 V CB 1.208 33.178 31.823 0.245 0.000 0.968 75 V HN 1.025 nan 8.190 nan 0.000 0.483 76 V N 4.253 124.326 119.914 0.266 0.000 3.572 76 V HA 0.445 4.572 4.120 0.013 0.000 0.260 76 V C -0.175 176.098 176.094 0.298 0.000 1.324 76 V CA 0.509 62.949 62.300 0.235 0.000 1.068 76 V CB 0.354 32.307 31.823 0.217 0.000 0.837 76 V HN 0.782 nan 8.190 nan 0.000 0.450 77 Y N 0.719 121.117 120.300 0.163 0.000 2.521 77 Y HA 0.658 5.216 4.550 0.013 0.000 0.328 77 Y C -1.216 174.728 175.900 0.074 0.000 1.151 77 Y CA -0.968 57.197 58.100 0.109 0.000 1.054 77 Y CB 1.662 40.194 38.460 0.120 0.000 1.338 77 Y HN 0.304 nan 8.280 nan 0.000 0.453 78 Q N 3.506 122.824 119.800 -0.803 0.000 2.323 78 Q HA 0.788 5.136 4.340 0.013 0.000 0.271 78 Q C -1.356 174.082 176.000 -0.936 0.000 1.048 78 Q CA -0.811 54.602 55.803 -0.650 0.000 0.792 78 Q CB 2.473 31.030 28.738 -0.303 0.000 1.280 78 Q HN 0.763 nan 8.270 nan 0.000 0.441 79 S N 0.157 115.478 115.700 -0.632 0.000 2.643 79 S HA 0.238 4.716 4.470 0.013 0.000 0.266 79 S C -0.523 173.873 174.600 -0.340 0.000 1.130 79 S CA -0.711 57.194 58.200 -0.492 0.000 0.817 79 S CB 0.763 63.643 63.200 -0.532 0.000 1.107 79 S HN 0.453 nan 8.310 nan 0.000 0.471 80 D N 1.125 121.368 120.400 -0.262 0.000 2.097 80 D HA -0.055 4.593 4.640 0.013 0.000 0.197 80 D C 2.106 178.311 176.300 -0.158 0.000 0.984 80 D CA 1.740 55.632 54.000 -0.181 0.000 0.826 80 D CB -0.246 40.470 40.800 -0.140 0.000 0.973 80 D HN 0.669 nan 8.370 nan 0.000 0.460 81 R N 0.238 120.609 120.500 -0.215 0.000 2.236 81 R HA 0.012 4.359 4.340 0.013 0.000 0.208 81 R C -0.113 176.222 176.300 0.058 0.000 1.036 81 R CA 0.517 56.557 56.100 -0.101 0.000 1.001 81 R CB -0.187 30.041 30.300 -0.120 0.000 0.896 81 R HN 0.269 nan 8.270 nan 0.000 0.464 82 F N -1.901 118.049 119.950 0.001 0.000 2.769 82 F HA 0.536 5.101 4.527 0.064 0.000 0.313 82 F C -2.015 173.757 175.800 -0.048 0.000 1.146 82 F CA -1.680 56.323 58.000 0.005 0.000 0.934 82 F CB 0.514 39.549 39.000 0.058 0.000 1.283 82 F HN -0.281 nan 8.300 nan 0.000 0.443 83 N N 1.771 120.562 118.700 0.152 0.000 2.269 83 N HA 0.732 5.480 4.740 0.013 0.000 0.304 83 N C -1.432 174.169 175.510 0.152 0.000 1.072 83 N CA -0.462 52.487 53.050 -0.169 0.000 0.802 83 N CB 2.863 40.637 38.487 -1.188 0.000 1.348 83 N HN 0.685 nan 8.380 nan 0.000 0.484 84 I N 1.777 122.543 120.570 0.326 0.000 2.569 84 I HA 0.511 4.689 4.170 0.013 0.000 0.296 84 I C 0.149 176.600 176.117 0.557 0.000 1.028 84 I CA -0.774 60.782 61.300 0.425 0.000 1.082 84 I CB 1.947 40.149 38.000 0.336 0.000 1.264 84 I HN 0.350 nan 8.210 nan 0.000 0.429 85 M N 2.702 122.573 119.600 0.451 0.000 2.664 85 M HA 0.583 5.071 4.480 0.013 0.000 0.279 85 M C -1.758 174.698 176.300 0.260 0.000 1.275 85 M CA -1.053 54.423 55.300 0.293 0.000 0.829 85 M CB 2.502 35.151 32.600 0.082 0.000 1.727 85 M HN 0.337 nan 8.290 nan 0.000 0.459 86 K N 1.253 121.753 120.400 0.167 0.000 2.270 86 K HA 0.230 4.558 4.320 0.013 0.000 0.276 86 K C -1.226 175.447 176.600 0.122 0.000 1.023 86 K CA -0.321 56.055 56.287 0.148 0.000 0.955 86 K CB 0.689 33.238 32.500 0.081 0.000 0.975 86 K HN 0.550 nan 8.250 nan 0.000 0.471 87 Y N 3.448 123.737 120.300 -0.018 0.000 2.402 87 Y HA 0.140 4.740 4.550 0.082 0.000 0.333 87 Y C -0.299 175.603 175.900 0.003 0.000 1.076 87 Y CA -0.405 57.690 58.100 -0.008 0.000 1.299 87 Y CB 0.280 38.721 38.460 -0.032 0.000 1.197 87 Y HN 0.392 nan 8.280 nan 0.000 0.517 88 I N 7.980 128.249 120.570 -0.502 0.000 2.307 88 I HA 0.197 4.375 4.170 0.013 0.000 0.287 88 I C -0.087 175.620 176.117 -0.682 0.000 1.054 88 I CA -0.639 60.423 61.300 -0.397 0.000 1.218 88 I CB 0.546 38.454 38.000 -0.153 0.000 1.398 88 I HN 0.522 nan 8.210 nan 0.000 0.475 89 K N 4.824 124.870 120.400 -0.590 0.000 2.270 89 K HA 0.608 4.935 4.320 0.013 0.000 0.276 89 K C 0.206 176.665 176.600 -0.237 0.000 1.023 89 K CA 0.021 56.044 56.287 -0.440 0.000 0.955 89 K CB 1.027 33.425 32.500 -0.170 0.000 0.975 89 K HN 0.817 nan 8.250 nan 0.000 0.471 90 G N 2.039 110.749 108.800 -0.151 0.000 2.435 90 G HA2 0.150 4.117 3.960 0.013 0.000 0.296 90 G HA3 0.150 4.117 3.960 0.013 0.000 0.296 90 G C -1.608 173.283 174.900 -0.015 0.000 1.240 90 G CA -0.697 44.339 45.100 -0.106 0.000 0.872 90 G HN 0.659 nan 8.290 nan 0.000 0.480 91 E N -1.034 119.194 120.200 0.047 0.000 2.370 91 E HA 0.652 5.010 4.350 0.013 0.000 0.259 91 E C 0.766 177.469 176.600 0.171 0.000 0.947 91 E CA -0.917 55.537 56.400 0.090 0.000 0.809 91 E CB 1.846 31.589 29.700 0.071 0.000 1.300 91 E HN 0.467 nan 8.360 nan 0.000 0.419 92 R N 0.512 121.101 120.500 0.147 0.000 2.051 92 R HA 0.381 4.729 4.340 0.013 0.000 0.218 92 R C 0.388 176.813 176.300 0.207 0.000 1.188 92 R CA 0.247 56.451 56.100 0.174 0.000 0.992 92 R CB -0.676 29.685 30.300 0.101 0.000 0.883 92 R HN 0.576 nan 8.270 nan 0.000 0.444 93 I N 2.957 123.565 120.570 0.064 0.000 7.634 93 I HA -0.233 3.945 4.170 0.013 0.000 0.126 93 I C -0.597 175.570 176.117 0.084 0.000 1.842 93 I CA 0.741 62.007 61.300 -0.057 0.000 2.040 93 I CB -1.246 36.486 38.000 -0.447 0.000 3.684 93 I HN 0.710 nan 8.210 nan 0.000 0.170 94 T N 2.188 116.806 114.554 0.107 0.000 2.927 94 T HA 0.389 4.746 4.350 0.013 0.000 0.281 94 T C 0.886 175.767 174.700 0.301 0.000 0.998 94 T CA -0.116 62.094 62.100 0.183 0.000 1.019 94 T CB 1.743 70.694 68.868 0.138 0.000 1.061 94 T HN 0.491 nan 8.240 nan 0.000 0.518 95 Y N 1.460 121.891 120.300 0.217 0.000 2.133 95 Y HA -0.323 4.234 4.550 0.012 0.000 0.279 95 Y C 2.212 178.336 175.900 0.374 0.000 1.209 95 Y CA 2.442 60.739 58.100 0.327 0.000 1.152 95 Y CB -0.302 38.272 38.460 0.190 0.000 0.961 95 Y HN 0.885 nan 8.280 nan 0.000 0.512 96 E N -0.021 120.472 120.200 0.488 0.000 2.015 96 E HA -0.285 4.073 4.350 0.013 0.000 0.191 96 E C 2.270 178.966 176.600 0.160 0.000 0.991 96 E CA 1.719 58.324 56.400 0.341 0.000 0.802 96 E CB -0.390 29.452 29.700 0.236 0.000 0.759 96 E HN 0.761 nan 8.360 nan 0.000 0.447 97 Q N 0.083 119.938 119.800 0.091 0.000 2.291 97 Q HA -0.226 4.121 4.340 0.013 0.000 0.206 97 Q C 1.954 177.894 176.000 -0.102 0.000 0.976 97 Q CA 1.386 57.185 55.803 -0.006 0.000 0.875 97 Q CB -0.489 28.238 28.738 -0.018 0.000 0.927 97 Q HN 0.446 nan 8.270 nan 0.000 0.450 98 Y N 1.514 121.646 120.300 -0.280 0.000 2.200 98 Y HA -0.170 4.387 4.550 0.012 0.000 0.290 98 Y C 1.273 176.870 175.900 -0.505 0.000 1.137 98 Y CA 1.835 59.592 58.100 -0.571 0.000 1.163 98 Y CB -0.178 37.693 38.460 -0.981 0.000 0.988 98 Y HN 0.183 nan 8.280 nan 0.000 0.518 99 H N 0.033 118.938 119.070 -0.275 0.000 2.553 99 H HA 0.042 4.606 4.556 0.013 0.000 0.269 99 H C 1.827 177.017 175.328 -0.230 0.000 1.011 99 H CA 0.613 56.482 56.048 -0.298 0.000 1.150 99 H CB 0.195 29.844 29.762 -0.189 0.000 1.339 99 H HN 0.163 nan 8.280 nan 0.000 0.604 100 K N 0.861 121.173 120.400 -0.147 0.000 2.354 100 K HA 0.059 4.387 4.320 0.013 0.000 0.194 100 K C 0.098 176.589 176.600 -0.182 0.000 1.038 100 K CA 0.067 56.283 56.287 -0.118 0.000 1.052 100 K CB 0.349 32.805 32.500 -0.073 0.000 0.861 100 K HN 0.275 nan 8.250 nan 0.000 0.535 101 L N 2.636 123.673 121.223 -0.309 0.000 2.476 101 L HA 0.042 4.390 4.340 0.013 0.000 0.264 101 L C 0.876 177.583 176.870 -0.273 0.000 1.224 101 L CA -0.288 54.360 54.840 -0.320 0.000 0.821 101 L CB 0.772 42.544 42.059 -0.479 0.000 1.101 101 L HN 0.132 nan 8.230 nan 0.000 0.488 102 S N -0.369 115.213 115.700 -0.197 0.000 2.632 102 S HA 0.084 4.562 4.470 0.013 0.000 0.267 102 S C 0.723 175.235 174.600 -0.147 0.000 1.276 102 S CA -0.600 57.515 58.200 -0.141 0.000 0.998 102 S CB 1.639 64.785 63.200 -0.090 0.000 0.953 102 S HN 0.644 nan 8.310 nan 0.000 0.547 103 E N 1.125 121.267 120.200 -0.098 0.000 2.130 103 E HA -0.179 4.179 4.350 0.013 0.000 0.196 103 E C 1.753 178.335 176.600 -0.031 0.000 0.998 103 E CA 1.676 58.038 56.400 -0.063 0.000 0.806 103 E CB -0.263 29.422 29.700 -0.026 0.000 0.738 103 E HN 0.723 nan 8.360 nan 0.000 0.459 104 K N 0.441 120.825 120.400 -0.027 0.000 2.057 104 K HA -0.110 4.217 4.320 0.013 0.000 0.207 104 K C 1.892 178.493 176.600 0.001 0.000 1.049 104 K CA 1.723 58.008 56.287 -0.002 0.000 0.931 104 K CB -0.027 32.467 32.500 -0.010 0.000 0.714 104 K HN 0.215 nan 8.250 nan 0.000 0.440 105 E N -0.321 119.852 120.200 -0.044 0.000 2.107 105 E HA -0.105 4.253 4.350 0.013 0.000 0.191 105 E C 1.796 178.361 176.600 -0.057 0.000 0.982 105 E CA 0.927 57.294 56.400 -0.055 0.000 0.809 105 E CB 0.098 29.731 29.700 -0.111 0.000 0.756 105 E HN 0.219 nan 8.360 nan 0.000 0.459 106 K N 0.729 121.059 120.400 -0.116 0.000 2.057 106 K HA -0.121 4.207 4.320 0.013 0.000 0.206 106 K C 1.600 178.284 176.600 0.140 0.000 1.050 106 K CA 1.250 57.488 56.287 -0.083 0.000 0.935 106 K CB 0.060 32.413 32.500 -0.246 0.000 0.715 106 K HN 0.052 nan 8.250 nan 0.000 0.439 107 D N 0.620 121.087 120.400 0.112 0.000 2.224 107 D HA -0.069 4.579 4.640 0.013 0.000 0.205 107 D C 1.792 178.263 176.300 0.284 0.000 0.965 107 D CA 0.848 54.961 54.000 0.188 0.000 0.852 107 D CB 0.015 40.963 40.800 0.246 0.000 0.947 107 D HN 0.180 nan 8.370 nan 0.000 0.494 108 A N 0.953 123.907 122.820 0.224 0.000 1.902 108 A HA -0.112 4.215 4.320 0.013 0.000 0.217 108 A C 2.350 180.138 177.584 0.341 0.000 1.181 108 A CA 0.739 52.935 52.037 0.266 0.000 0.623 108 A CB -0.794 18.308 19.000 0.170 0.000 0.818 108 A HN 0.179 nan 8.150 nan 0.000 0.443 109 L N -0.741 120.658 121.223 0.293 0.000 2.042 109 L HA -0.243 4.105 4.340 0.013 0.000 0.210 109 L C 3.095 180.258 176.870 0.487 0.000 1.076 109 L CA 1.200 56.266 54.840 0.376 0.000 0.749 109 L CB -0.403 41.841 42.059 0.310 0.000 0.893 109 L HN 0.464 nan 8.230 nan 0.000 0.432 110 A N -0.956 122.064 122.820 0.334 0.000 1.902 110 A HA -0.308 4.019 4.320 0.013 0.000 0.217 110 A C 2.144 179.782 177.584 0.090 0.000 1.181 110 A CA 1.735 53.678 52.037 -0.156 0.000 0.623 110 A CB -0.947 17.709 19.000 -0.573 0.000 0.818 110 A HN 0.547 nan 8.150 nan 0.000 0.443 111 Y N 1.135 121.583 120.300 0.246 0.000 2.224 111 Y HA -0.212 4.346 4.550 0.013 0.000 0.289 111 Y C 1.832 177.925 175.900 0.321 0.000 1.146 111 Y CA 1.839 60.166 58.100 0.379 0.000 1.182 111 Y CB -0.223 38.458 38.460 0.368 0.000 0.983 111 Y HN 0.338 nan 8.280 nan 0.000 0.524 112 D N 0.396 120.933 120.400 0.228 0.000 2.078 112 D HA -0.193 4.455 4.640 0.013 0.000 0.193 112 D C 2.014 178.297 176.300 -0.029 0.000 0.990 112 D CA 2.031 56.105 54.000 0.123 0.000 0.827 112 D CB -0.344 40.593 40.800 0.227 0.000 0.975 112 D HN 0.577 nan 8.370 nan 0.000 0.451 113 E N 0.679 120.963 120.200 0.139 0.000 2.110 113 E HA -0.124 4.234 4.350 0.013 0.000 0.193 113 E C 2.071 178.798 176.600 0.212 0.000 0.988 113 E CA 0.890 57.446 56.400 0.260 0.000 0.804 113 E CB -0.053 29.942 29.700 0.491 0.000 0.745 113 E HN 0.186 nan 8.360 nan 0.000 0.458 114 A N 1.228 124.150 122.820 0.171 0.000 1.877 114 A HA -0.172 4.156 4.320 0.013 0.000 0.216 114 A C 2.418 180.108 177.584 0.175 0.000 1.186 114 A CA 1.908 54.092 52.037 0.246 0.000 0.620 114 A CB -0.888 18.280 19.000 0.280 0.000 0.822 114 A HN 0.173 nan 8.150 nan 0.000 0.443 115 T N -0.822 113.731 114.554 -0.002 0.000 2.746 115 T HA -0.121 4.237 4.350 0.013 0.000 0.267 115 T C 1.614 176.389 174.700 0.125 0.000 1.039 115 T CA 1.492 63.582 62.100 -0.017 0.000 1.142 115 T CB -0.403 68.358 68.868 -0.178 0.000 0.866 115 T HN 0.487 nan 8.240 nan 0.000 0.444 116 F N 1.646 121.607 119.950 0.019 0.000 2.134 116 F HA -0.015 4.520 4.527 0.013 0.000 0.299 116 F C 1.901 177.620 175.800 -0.135 0.000 1.097 116 F CA 1.091 59.089 58.000 -0.003 0.000 1.264 116 F CB -0.374 38.525 39.000 -0.168 0.000 1.001 116 F HN 0.038 nan 8.300 nan 0.000 0.479 117 L N 0.280 121.442 121.223 -0.101 0.000 1.994 117 L HA -0.238 4.110 4.340 0.013 0.000 0.208 117 L C 2.560 179.270 176.870 -0.268 0.000 1.071 117 L CA 1.996 56.606 54.840 -0.383 0.000 0.745 117 L CB -0.809 41.106 42.059 -0.240 0.000 0.892 117 L HN 0.124 nan 8.230 nan 0.000 0.431 118 K N 0.413 120.859 120.400 0.076 0.000 2.063 118 K HA -0.212 4.116 4.320 0.013 0.000 0.208 118 K C 1.914 178.458 176.600 -0.094 0.000 1.048 118 K CA 1.482 57.752 56.287 -0.028 0.000 0.928 118 K CB 0.032 32.391 32.500 -0.234 0.000 0.713 118 K HN 0.284 nan 8.250 nan 0.000 0.442 119 E N 0.268 120.378 120.200 -0.150 0.000 2.058 119 E HA -0.224 4.134 4.350 0.013 0.000 0.194 119 E C 2.022 178.485 176.600 -0.227 0.000 0.997 119 E CA 1.334 57.635 56.400 -0.165 0.000 0.801 119 E CB -0.161 29.442 29.700 -0.160 0.000 0.746 119 E HN 0.220 nan 8.360 nan 0.000 0.450 120 L N 0.994 121.954 121.223 -0.437 0.000 2.017 120 L HA -0.188 4.160 4.340 0.013 0.000 0.208 120 L C 2.124 178.890 176.870 -0.173 0.000 1.073 120 L CA 1.859 56.452 54.840 -0.412 0.000 0.745 120 L CB -0.395 41.257 42.059 -0.679 0.000 0.894 120 L HN 0.183 nan 8.230 nan 0.000 0.432 121 H N -1.572 117.480 119.070 -0.030 0.000 2.495 121 H HA 0.109 4.673 4.556 0.013 0.000 0.287 121 H C 2.252 177.597 175.328 0.030 0.000 1.033 121 H CA 1.089 57.161 56.048 0.040 0.000 1.307 121 H CB -0.192 29.648 29.762 0.130 0.000 1.401 121 H HN 0.371 nan 8.280 nan 0.000 0.555 122 S N 0.282 116.035 115.700 0.088 0.000 2.496 122 S HA 0.099 4.576 4.470 0.013 0.000 0.224 122 S C 1.068 175.682 174.600 0.023 0.000 0.996 122 S CA -0.166 58.060 58.200 0.043 0.000 0.927 122 S CB 0.144 63.344 63.200 0.001 0.000 0.774 122 S HN 0.189 nan 8.310 nan 0.000 0.524 123 I N 2.719 123.302 120.570 0.022 0.000 2.752 123 I HA -0.012 4.166 4.170 0.013 0.000 0.289 123 I C 0.633 176.763 176.117 0.021 0.000 1.197 123 I CA -0.117 61.200 61.300 0.028 0.000 1.432 123 I CB 0.302 38.344 38.000 0.071 0.000 1.359 123 I HN 0.083 nan 8.210 nan 0.000 0.571 124 E N 5.962 126.168 120.200 0.009 0.000 2.366 124 E HA 0.038 4.396 4.350 0.013 0.000 0.266 124 E C 0.623 177.165 176.600 -0.096 0.000 1.015 124 E CA -0.016 56.369 56.400 -0.025 0.000 0.906 124 E CB 0.651 30.342 29.700 -0.015 0.000 0.979 124 E HN 0.353 nan 8.360 nan 0.000 0.443 125 I N 2.299 122.749 120.570 -0.200 0.000 2.272 125 I HA -0.036 4.141 4.170 0.013 0.000 0.235 125 I C 0.276 176.056 176.117 -0.561 0.000 1.071 125 I CA 0.938 61.935 61.300 -0.505 0.000 1.374 125 I CB -0.955 36.847 38.000 -0.329 0.000 1.121 125 I HN 0.703 nan 8.210 nan 0.000 0.420 126 D N -0.234 120.014 120.400 -0.252 0.000 4.161 126 D HA -0.166 4.482 4.640 0.013 0.000 0.246 126 D C 0.824 177.065 176.300 -0.098 0.000 1.064 126 D CA 0.113 54.032 54.000 -0.134 0.000 1.187 126 D CB -0.870 39.888 40.800 -0.070 0.000 0.871 126 D HN 0.339 nan 8.370 nan 0.000 0.413 127 C N 2.394 121.675 119.300 -0.032 0.000 2.466 127 C HA -0.023 4.444 4.460 0.013 0.000 0.283 127 C C 2.780 177.813 174.990 0.072 0.000 1.472 127 C CA 0.585 59.628 59.018 0.043 0.000 1.765 127 C CB -1.313 26.448 27.740 0.035 0.000 1.724 127 C HN 0.732 nan 8.230 nan 0.000 0.560 128 S N 0.983 116.716 115.700 0.054 0.000 2.359 128 S HA -0.122 4.355 4.470 0.013 0.000 0.223 128 S C 0.922 175.572 174.600 0.084 0.000 1.039 128 S CA 1.282 59.517 58.200 0.059 0.000 1.042 128 S CB -0.378 62.851 63.200 0.049 0.000 0.915 128 S HN 0.424 nan 8.310 nan 0.000 0.439 129 V N 2.343 122.337 119.914 0.133 0.000 2.763 129 V HA 0.099 4.227 4.120 0.013 0.000 0.306 129 V C 1.546 177.710 176.094 0.116 0.000 1.059 129 V CA 0.705 63.093 62.300 0.148 0.000 1.138 129 V CB 1.064 33.040 31.823 0.255 0.000 0.940 129 V HN 0.513 nan 8.190 nan 0.000 0.489 130 S N 3.222 118.950 115.700 0.047 0.000 2.383 130 S HA -0.097 4.380 4.470 0.013 0.000 0.227 130 S C 1.782 176.361 174.600 -0.035 0.000 1.026 130 S CA 1.273 59.481 58.200 0.012 0.000 0.981 130 S CB -0.363 62.834 63.200 -0.005 0.000 0.818 130 S HN 0.703 nan 8.310 nan 0.000 0.472 131 L N -0.232 120.918 121.223 -0.121 0.000 2.064 131 L HA -0.191 4.157 4.340 0.013 0.000 0.216 131 L C 1.764 178.435 176.870 -0.331 0.000 1.077 131 L CA 2.042 56.704 54.840 -0.295 0.000 0.766 131 L CB -0.368 41.351 42.059 -0.567 0.000 0.890 131 L HN 0.449 nan 8.230 nan 0.000 0.435 132 F N -1.356 118.577 119.950 -0.029 0.000 2.619 132 F HA -0.070 4.465 4.527 0.014 0.000 0.293 132 F C 2.762 178.561 175.800 -0.002 0.000 1.119 132 F CA 0.716 58.706 58.000 -0.016 0.000 1.445 132 F CB -0.245 38.706 39.000 -0.083 0.000 1.119 132 F HN 0.168 nan 8.300 nan 0.000 0.573 133 S N -0.338 115.444 115.700 0.137 0.000 2.395 133 S HA -0.137 4.340 4.470 0.013 0.000 0.225 133 S C 1.422 176.043 174.600 0.034 0.000 1.027 133 S CA 1.391 59.639 58.200 0.080 0.000 0.965 133 S CB -0.456 62.779 63.200 0.058 0.000 0.812 133 S HN 0.216 nan 8.310 nan 0.000 0.482 134 D N 2.317 122.718 120.400 0.001 0.000 2.224 134 D HA 0.248 4.896 4.640 0.013 0.000 0.205 134 D C 2.083 178.343 176.300 -0.067 0.000 0.965 134 D CA 1.141 55.120 54.000 -0.036 0.000 0.852 134 D CB -0.415 40.351 40.800 -0.057 0.000 0.947 134 D HN 0.572 nan 8.370 nan 0.000 0.494 135 A N 0.555 123.336 122.820 -0.065 0.000 2.066 135 A HA 0.001 4.329 4.320 0.013 0.000 0.218 135 A C 1.077 178.638 177.584 -0.039 0.000 1.157 135 A CA -0.051 51.910 52.037 -0.127 0.000 0.670 135 A CB -0.374 18.587 19.000 -0.065 0.000 0.804 135 A HN 0.219 nan 8.150 nan 0.000 0.453 136 L N 1.951 123.189 121.223 0.025 0.000 2.628 136 L HA 0.159 4.507 4.340 0.013 0.000 0.274 136 L C -0.418 176.468 176.870 0.027 0.000 1.209 136 L CA 0.856 55.727 54.840 0.051 0.000 0.930 136 L CB 0.510 42.606 42.059 0.061 0.000 1.183 136 L HN 0.289 nan 8.230 nan 0.000 0.492 137 V N 2.780 122.720 119.914 0.045 0.000 2.380 137 V HA 0.407 4.534 4.120 0.013 0.000 0.272 137 V C -0.008 176.142 176.094 0.092 0.000 1.011 137 V CA -1.248 61.070 62.300 0.030 0.000 0.826 137 V CB 0.853 32.663 31.823 -0.022 0.000 1.040 137 V HN 0.708 nan 8.190 nan 0.000 0.441 138 N N 3.418 122.185 118.700 0.111 0.000 2.452 138 N HA 0.122 4.870 4.740 0.013 0.000 0.266 138 N C 0.883 176.507 175.510 0.190 0.000 1.209 138 N CA 0.129 53.287 53.050 0.181 0.000 0.929 138 N CB 2.112 40.670 38.487 0.119 0.000 1.063 138 N HN 0.713 nan 8.380 nan 0.000 0.472 139 K N 2.529 123.120 120.400 0.318 0.000 1.987 139 K HA -0.204 4.124 4.320 0.013 0.000 0.216 139 K C 1.811 178.641 176.600 0.383 0.000 1.051 139 K CA 1.261 57.699 56.287 0.252 0.000 0.942 139 K CB 0.044 32.780 32.500 0.393 0.000 0.722 139 K HN 0.365 nan 8.250 nan 0.000 0.444 140 K N 1.203 121.998 120.400 0.658 0.000 2.173 140 K HA -0.223 4.105 4.320 0.013 0.000 0.207 140 K C 0.987 177.763 176.600 0.293 0.000 1.046 140 K CA 2.385 58.956 56.287 0.472 0.000 0.929 140 K CB -0.252 32.146 32.500 -0.170 0.000 0.720 140 K HN 0.212 nan 8.250 nan 0.000 0.453 141 D N 0.451 120.958 120.400 0.178 0.000 2.194 141 D HA -0.125 4.523 4.640 0.013 0.000 0.204 141 D C 1.783 178.143 176.300 0.099 0.000 0.964 141 D CA 1.368 55.432 54.000 0.107 0.000 0.846 141 D CB -0.018 40.822 40.800 0.066 0.000 0.962 141 D HN 0.452 nan 8.370 nan 0.000 0.490 142 K N 0.140 120.575 120.400 0.058 0.000 2.243 142 K HA 0.019 4.346 4.320 0.013 0.000 0.201 142 K C 1.561 178.202 176.600 0.068 0.000 1.051 142 K CA 0.789 57.074 56.287 -0.004 0.000 0.970 142 K CB -0.766 31.660 32.500 -0.123 0.000 0.755 142 K HN 0.134 nan 8.250 nan 0.000 0.465 143 F N 0.856 120.933 119.950 0.212 0.000 2.146 143 F HA -0.033 4.502 4.527 0.014 0.000 0.298 143 F C 1.880 177.878 175.800 0.330 0.000 1.096 143 F CA 0.487 58.689 58.000 0.337 0.000 1.275 143 F CB 0.010 39.216 39.000 0.342 0.000 1.008 143 F HN -0.053 nan 8.300 nan 0.000 0.480 144 L N -0.159 121.273 121.223 0.349 0.000 2.291 144 L HA -0.165 4.183 4.340 0.013 0.000 0.214 144 L C 2.056 178.966 176.870 0.066 0.000 1.120 144 L CA 1.529 56.453 54.840 0.139 0.000 0.799 144 L CB -1.010 41.101 42.059 0.087 0.000 0.925 144 L HN 0.324 nan 8.230 nan 0.000 0.446 145 Q N -0.614 119.250 119.800 0.107 0.000 2.096 145 Q HA -0.146 4.202 4.340 0.013 0.000 0.197 145 Q C 1.613 177.664 176.000 0.085 0.000 0.964 145 Q CA 1.109 56.953 55.803 0.068 0.000 0.838 145 Q CB 0.149 28.924 28.738 0.061 0.000 0.906 145 Q HN 0.394 nan 8.270 nan 0.000 0.444 146 D N 0.546 121.054 120.400 0.180 0.000 2.219 146 D HA -0.133 4.514 4.640 0.013 0.000 0.205 146 D C 1.628 178.010 176.300 0.135 0.000 0.970 146 D CA 0.793 54.936 54.000 0.238 0.000 0.851 146 D CB 0.017 41.099 40.800 0.470 0.000 0.943 146 D HN 0.027 nan 8.370 nan 0.000 0.488 147 K N 1.308 121.671 120.400 -0.063 0.000 2.002 147 K HA -0.114 4.214 4.320 0.013 0.000 0.209 147 K C 1.861 178.328 176.600 -0.222 0.000 1.048 147 K CA 1.048 57.047 56.287 -0.480 0.000 0.930 147 K CB -0.031 31.979 32.500 -0.817 0.000 0.714 147 K HN 0.055 nan 8.250 nan 0.000 0.438 148 K N 0.501 120.823 120.400 -0.131 0.000 2.097 148 K HA -0.087 4.241 4.320 0.013 0.000 0.206 148 K C 2.318 178.895 176.600 -0.039 0.000 1.049 148 K CA 0.999 57.241 56.287 -0.076 0.000 0.933 148 K CB -0.113 32.358 32.500 -0.049 0.000 0.717 148 K HN 0.063 nan 8.250 nan 0.000 0.442 149 L N 0.629 121.845 121.223 -0.011 0.000 2.046 149 L HA -0.205 4.143 4.340 0.013 0.000 0.208 149 L C 2.301 179.174 176.870 0.004 0.000 1.077 149 L CA 0.626 55.471 54.840 0.009 0.000 0.747 149 L CB -0.300 41.782 42.059 0.039 0.000 0.896 149 L HN 0.186 nan 8.230 nan 0.000 0.432 150 L N 0.499 121.730 121.223 0.012 0.000 1.989 150 L HA -0.228 4.120 4.340 0.013 0.000 0.211 150 L C 2.314 179.179 176.870 -0.008 0.000 1.071 150 L CA 2.191 57.041 54.840 0.016 0.000 0.749 150 L CB -0.543 41.550 42.059 0.057 0.000 0.890 150 L HN 0.334 nan 8.230 nan 0.000 0.431 151 I N -3.647 116.906 120.570 -0.028 0.000 2.286 151 I HA -0.128 4.050 4.170 0.013 0.000 0.245 151 I C 2.493 178.597 176.117 -0.022 0.000 1.104 151 I CA 1.551 62.835 61.300 -0.027 0.000 1.397 151 I CB -0.938 37.036 38.000 -0.044 0.000 1.072 151 I HN 0.295 nan 8.210 nan 0.000 0.417 152 S N 1.045 116.731 115.700 -0.024 0.000 2.442 152 S HA -0.051 4.427 4.470 0.013 0.000 0.236 152 S C 2.027 176.619 174.600 -0.014 0.000 1.007 152 S CA 0.801 58.990 58.200 -0.017 0.000 0.965 152 S CB -0.432 62.759 63.200 -0.016 0.000 0.773 152 S HN 0.445 nan 8.310 nan 0.000 0.504 153 I N 1.617 122.178 120.570 -0.016 0.000 2.233 153 I HA -0.071 4.106 4.170 0.013 0.000 0.243 153 I C 1.955 178.060 176.117 -0.020 0.000 1.093 153 I CA 1.103 62.390 61.300 -0.021 0.000 1.380 153 I CB -0.815 37.167 38.000 -0.030 0.000 1.067 153 I HN 0.445 nan 8.210 nan 0.000 0.413 154 L N -1.364 119.849 121.223 -0.017 0.000 2.446 154 L HA 0.162 4.510 4.340 0.013 0.000 0.219 154 L C 2.106 178.969 176.870 -0.011 0.000 1.116 154 L CA 1.053 55.885 54.840 -0.014 0.000 0.844 154 L CB -1.298 40.755 42.059 -0.010 0.000 0.970 154 L HN 0.139 nan 8.230 nan 0.000 0.457 155 E N 1.236 121.429 120.200 -0.011 0.000 2.051 155 E HA -0.230 4.127 4.350 0.013 0.000 0.192 155 E C 1.859 178.454 176.600 -0.009 0.000 0.991 155 E CA 1.381 57.775 56.400 -0.010 0.000 0.799 155 E CB 0.097 29.791 29.700 -0.011 0.000 0.748 155 E HN 0.630 nan 8.360 nan 0.000 0.449 156 K N 0.249 120.643 120.400 -0.009 0.000 2.025 156 K HA -0.131 4.196 4.320 0.013 0.000 0.207 156 K C 1.962 178.557 176.600 -0.008 0.000 1.049 156 K CA 1.267 57.549 56.287 -0.008 0.000 0.933 156 K CB -0.067 32.429 32.500 -0.007 0.000 0.714 156 K HN -0.037 nan 8.250 nan 0.000 0.438 157 E N 1.236 121.429 120.200 -0.011 0.000 2.515 157 E HA -0.131 4.227 4.350 0.013 0.000 0.201 157 E C -0.268 176.325 176.600 -0.011 0.000 1.071 157 E CA 0.461 56.854 56.400 -0.012 0.000 0.880 157 E CB -0.691 28.999 29.700 -0.017 0.000 0.828 157 E HN 0.266 nan 8.360 nan 0.000 0.540 158 Q N -1.601 118.193 119.800 -0.009 0.000 2.408 158 Q HA -0.245 4.103 4.340 0.013 0.000 0.290 158 Q C 0.254 176.249 176.000 -0.009 0.000 1.221 158 Q CA 1.098 56.896 55.803 -0.008 0.000 0.895 158 Q CB -2.266 26.468 28.738 -0.007 0.000 1.241 158 Q HN 0.447 nan 8.270 nan 0.000 0.494 159 L N -0.830 120.387 121.223 -0.010 0.000 2.667 159 L HA 0.374 4.721 4.340 0.013 0.000 0.232 159 L C 0.398 177.264 176.870 -0.007 0.000 1.138 159 L CA -0.732 54.102 54.840 -0.010 0.000 0.921 159 L CB 0.384 42.435 42.059 -0.014 0.000 1.180 159 L HN 0.537 nan 8.230 nan 0.000 0.487 160 L N -0.115 121.105 121.223 -0.004 0.000 2.461 160 L HA 0.054 4.402 4.340 0.013 0.000 0.272 160 L C 1.179 178.048 176.870 -0.001 0.000 1.197 160 L CA 1.021 55.861 54.840 0.000 0.000 0.836 160 L CB 1.093 43.152 42.059 0.000 0.000 1.105 160 L HN 0.198 nan 8.230 nan 0.000 0.477 161 T N -2.028 112.527 114.554 0.002 0.000 3.200 161 T HA 0.302 4.660 4.350 0.013 0.000 0.284 161 T C 0.538 175.238 174.700 0.001 0.000 1.009 161 T CA 0.172 62.271 62.100 -0.003 0.000 0.907 161 T CB -0.222 68.640 68.868 -0.010 0.000 1.120 161 T HN 0.774 nan 8.240 nan 0.000 0.534 162 D N 2.320 122.723 120.400 0.006 0.000 3.737 162 D HA -0.304 4.343 4.640 0.013 0.000 0.202 162 D C 1.386 177.695 176.300 0.016 0.000 1.425 162 D CA 2.435 56.440 54.000 0.008 0.000 2.310 162 D CB -1.248 39.554 40.800 0.003 0.000 1.268 162 D HN 0.773 nan 8.370 nan 0.000 0.410 163 E N 0.792 121.001 120.200 0.015 0.000 2.418 163 E HA -0.045 4.313 4.350 0.013 0.000 0.197 163 E C 2.067 178.701 176.600 0.056 0.000 1.026 163 E CA 0.678 57.094 56.400 0.026 0.000 0.862 163 E CB -0.120 29.585 29.700 0.008 0.000 0.799 163 E HN 0.284 nan 8.360 nan 0.000 0.518 164 M N 1.088 120.717 119.600 0.049 0.000 2.080 164 M HA -0.116 4.372 4.480 0.013 0.000 0.260 164 M C 2.318 178.678 176.300 0.100 0.000 1.068 164 M CA 1.279 56.633 55.300 0.090 0.000 1.109 164 M CB -0.640 31.994 32.600 0.055 0.000 1.342 164 M HN 0.353 nan 8.290 nan 0.000 0.405 165 L N -0.030 121.224 121.223 0.052 0.000 2.042 165 L HA -0.260 4.087 4.340 0.013 0.000 0.210 165 L C 2.480 179.371 176.870 0.035 0.000 1.076 165 L CA 1.716 56.573 54.840 0.029 0.000 0.749 165 L CB -0.392 41.673 42.059 0.010 0.000 0.893 165 L HN 0.398 nan 8.230 nan 0.000 0.432 166 E N -1.141 119.090 120.200 0.051 0.000 2.072 166 E HA -0.309 4.049 4.350 0.013 0.000 0.191 166 E C 2.086 178.735 176.600 0.083 0.000 0.985 166 E CA 1.301 57.733 56.400 0.054 0.000 0.801 166 E CB -0.269 29.462 29.700 0.052 0.000 0.750 166 E HN 0.656 nan 8.360 nan 0.000 0.452 167 H N 0.665 119.741 119.070 0.010 0.000 2.267 167 H HA -0.133 4.430 4.556 0.013 0.000 0.297 167 H C 2.385 177.718 175.328 0.008 0.000 1.080 167 H CA 1.936 57.992 56.048 0.012 0.000 1.278 167 H CB -0.165 29.606 29.762 0.015 0.000 1.365 167 H HN 0.203 nan 8.280 nan 0.000 0.489 168 I N 0.743 121.276 120.570 -0.061 0.000 2.151 168 I HA -0.297 3.880 4.170 0.013 0.000 0.243 168 I C 2.741 178.864 176.117 0.010 0.000 1.080 168 I CA 1.825 63.085 61.300 -0.066 0.000 1.339 168 I CB -0.328 37.690 38.000 0.031 0.000 1.039 168 I HN 0.399 nan 8.210 nan 0.000 0.409 169 E N 0.866 121.065 120.200 -0.002 0.000 2.058 169 E HA -0.227 4.131 4.350 0.013 0.000 0.194 169 E C 1.930 178.533 176.600 0.005 0.000 0.997 169 E CA 2.462 58.864 56.400 0.003 0.000 0.801 169 E CB -0.192 29.505 29.700 -0.005 0.000 0.746 169 E HN 0.389 nan 8.360 nan 0.000 0.450 170 T N 0.519 115.054 114.554 -0.032 0.000 2.942 170 T HA 0.026 4.383 4.350 0.013 0.000 0.265 170 T C 1.902 176.538 174.700 -0.108 0.000 1.062 170 T CA 1.018 63.094 62.100 -0.038 0.000 1.139 170 T CB -0.203 68.660 68.868 -0.008 0.000 0.883 170 T HN 0.145 nan 8.240 nan 0.000 0.468 171 I N 0.127 120.544 120.570 -0.255 0.000 2.163 171 I HA -0.227 3.951 4.170 0.013 0.000 0.243 171 I C 2.090 177.906 176.117 -0.501 0.000 1.085 171 I CA 1.721 62.684 61.300 -0.562 0.000 1.347 171 I CB -0.368 37.039 38.000 -0.988 0.000 1.044 171 I HN 0.231 nan 8.210 nan 0.000 0.408 172 Y N 0.589 120.693 120.300 -0.325 0.000 2.421 172 Y HA -0.161 4.397 4.550 0.012 0.000 0.292 172 Y C 2.589 178.411 175.900 -0.131 0.000 1.136 172 Y CA 0.939 58.914 58.100 -0.208 0.000 1.255 172 Y CB -0.123 38.265 38.460 -0.119 0.000 0.991 172 Y HN 0.143 nan 8.280 nan 0.000 0.552 173 E N -0.060 120.153 120.200 0.021 0.000 2.112 173 E HA -0.135 4.222 4.350 0.013 0.000 0.190 173 E C 1.693 178.296 176.600 0.006 0.000 0.979 173 E CA 0.478 56.886 56.400 0.014 0.000 0.814 173 E CB -0.216 29.491 29.700 0.012 0.000 0.762 173 E HN 0.523 nan 8.360 nan 0.000 0.460 174 N N 1.091 119.781 118.700 -0.017 0.000 2.104 174 N HA -0.150 4.597 4.740 0.013 0.000 0.190 174 N C 2.129 177.661 175.510 0.038 0.000 1.024 174 N CA 0.930 53.995 53.050 0.026 0.000 0.853 174 N CB -0.325 38.192 38.487 0.051 0.000 1.008 174 N HN 0.226 nan 8.380 nan 0.000 0.424 175 I N 1.280 121.819 120.570 -0.052 0.000 2.142 175 I HA -0.236 3.942 4.170 0.013 0.000 0.240 175 I C 2.024 178.208 176.117 0.111 0.000 1.078 175 I CA 0.967 62.214 61.300 -0.089 0.000 1.343 175 I CB -0.326 37.424 38.000 -0.417 0.000 1.046 175 I HN 0.048 nan 8.210 nan 0.000 0.405 176 L N 0.467 121.751 121.223 0.102 0.000 2.362 176 L HA -0.134 4.214 4.340 0.013 0.000 0.219 176 L C 1.181 178.135 176.870 0.140 0.000 1.134 176 L CA 0.811 55.712 54.840 0.103 0.000 0.807 176 L CB -0.663 41.365 42.059 -0.052 0.000 0.927 176 L HN 0.353 nan 8.230 nan 0.000 0.447 177 N N 0.577 119.364 118.700 0.144 0.000 2.251 177 N HA 0.044 4.792 4.740 0.013 0.000 0.217 177 N C -0.319 175.286 175.510 0.157 0.000 1.124 177 N CA 0.110 53.233 53.050 0.123 0.000 0.843 177 N CB 0.050 38.581 38.487 0.073 0.000 1.024 177 N HN 0.408 nan 8.380 nan 0.000 0.501 178 N N 0.604 119.436 118.700 0.221 0.000 2.602 178 N HA 0.217 4.965 4.740 0.013 0.000 0.238 178 N C 1.109 176.659 175.510 0.066 0.000 1.084 178 N CA -0.346 52.763 53.050 0.100 0.000 0.952 178 N CB 1.267 39.772 38.487 0.030 0.000 1.244 178 N HN 0.031 nan 8.380 nan 0.000 0.512 179 A N 1.858 124.702 122.820 0.040 0.000 1.884 179 A HA -0.227 4.101 4.320 0.013 0.000 0.219 179 A C 2.291 179.862 177.584 -0.021 0.000 1.197 179 A CA 2.207 54.285 52.037 0.068 0.000 0.637 179 A CB -0.991 18.017 19.000 0.015 0.000 0.827 179 A HN 0.522 nan 8.150 nan 0.000 0.450 180 V N -2.328 117.435 119.914 -0.253 0.000 2.380 180 V HA -0.253 3.875 4.120 0.013 0.000 0.251 180 V C 2.281 178.237 176.094 -0.230 0.000 1.063 180 V CA 2.115 64.244 62.300 -0.286 0.000 1.055 180 V CB -1.178 30.312 31.823 -0.554 0.000 0.657 180 V HN 0.312 nan 8.190 nan 0.000 0.455 181 L N 0.185 121.172 121.223 -0.394 0.000 2.043 181 L HA -0.077 4.271 4.340 0.013 0.000 0.212 181 L C 2.006 178.644 176.870 -0.387 0.000 1.075 181 L CA 2.129 56.647 54.840 -0.538 0.000 0.752 181 L CB -0.701 40.770 42.059 -0.979 0.000 0.891 181 L HN 0.485 nan 8.230 nan 0.000 0.432 182 F N -2.114 117.928 119.950 0.154 0.000 2.647 182 F HA 0.299 4.833 4.527 0.013 0.000 0.300 182 F C 0.764 176.507 175.800 -0.095 0.000 1.106 182 F CA -0.441 57.648 58.000 0.149 0.000 1.313 182 F CB -0.171 38.876 39.000 0.078 0.000 1.007 182 F HN -0.214 nan 8.300 nan 0.000 0.536 183 K N 1.848 122.306 120.400 0.096 0.000 2.432 183 K HA 0.308 4.635 4.320 0.013 0.000 0.226 183 K C -1.332 175.295 176.600 0.044 0.000 1.057 183 K CA -0.409 55.870 56.287 -0.013 0.000 1.034 183 K CB -0.033 32.471 32.500 0.007 0.000 1.561 183 K HN 0.265 nan 8.250 nan 0.000 0.492 184 Y N -2.344 117.969 120.300 0.022 0.000 2.597 184 Y HA 0.512 5.070 4.550 0.013 0.000 0.340 184 Y C -0.602 175.308 175.900 0.017 0.000 1.097 184 Y CA -1.416 56.691 58.100 0.011 0.000 1.037 184 Y CB 0.901 39.365 38.460 0.006 0.000 1.305 184 Y HN -0.016 nan 8.280 nan 0.000 0.463 185 T N 4.715 119.396 114.554 0.212 0.000 2.747 185 T HA 0.301 4.659 4.350 0.013 0.000 0.301 185 T C -2.680 172.155 174.700 0.226 0.000 0.952 185 T CA -1.247 60.936 62.100 0.138 0.000 0.983 185 T CB 0.293 69.211 68.868 0.083 0.000 0.930 185 T HN 0.395 nan 8.240 nan 0.000 0.494 186 P HA 0.172 nan 4.420 nan 0.000 0.262 186 P C -0.039 177.345 177.300 0.141 0.000 1.199 186 P CA -0.240 63.007 63.100 0.245 0.000 0.763 186 P CB 0.021 31.835 31.700 0.189 0.000 0.790 187 C N 3.402 122.779 119.300 0.129 0.000 3.307 187 C HA 0.664 5.132 4.460 0.013 0.000 0.350 187 C C -0.339 174.749 174.990 0.164 0.000 1.549 187 C CA -1.253 57.839 59.018 0.123 0.000 1.396 187 C CB 0.433 28.253 27.740 0.133 0.000 1.970 187 C HN 0.445 nan 8.230 nan 0.000 0.441 188 L N 2.065 123.407 121.223 0.199 0.000 2.313 188 L HA 0.646 4.994 4.340 0.013 0.000 0.282 188 L C 0.011 177.069 176.870 0.313 0.000 1.092 188 L CA 0.269 55.264 54.840 0.257 0.000 0.831 188 L CB 0.817 43.013 42.059 0.227 0.000 1.159 188 L HN 0.893 nan 8.230 nan 0.000 0.442 189 V N 5.269 125.362 119.914 0.298 0.000 2.588 189 V HA 0.297 4.424 4.120 0.013 0.000 0.304 189 V C 1.000 177.261 176.094 0.278 0.000 1.042 189 V CA -0.449 62.019 62.300 0.280 0.000 0.877 189 V CB 1.429 33.346 31.823 0.156 0.000 0.996 189 V HN 0.955 nan 8.190 nan 0.000 0.425 190 H N 5.055 124.202 119.070 0.127 0.000 2.353 190 H HA -0.123 4.439 4.556 0.011 0.000 0.300 190 H C 1.660 177.023 175.328 0.058 0.000 1.090 190 H CA 2.440 58.507 56.048 0.031 0.000 1.327 190 H CB 0.301 30.016 29.762 -0.078 0.000 1.383 190 H HN 1.041 nan 8.280 nan 0.000 0.508 191 N N -0.332 118.489 118.700 0.201 0.000 2.980 191 N HA -0.220 4.528 4.740 0.013 0.000 0.219 191 N C -0.647 174.949 175.510 0.143 0.000 0.883 191 N CA 1.384 54.501 53.050 0.111 0.000 1.018 191 N CB -1.124 37.391 38.487 0.045 0.000 1.041 191 N HN 0.510 nan 8.380 nan 0.000 0.592 192 D N -1.119 119.481 120.400 0.333 0.000 2.940 192 D HA 0.202 4.850 4.640 0.013 0.000 0.366 192 D C -1.162 175.272 176.300 0.224 0.000 1.446 192 D CA -0.421 53.730 54.000 0.251 0.000 0.780 192 D CB -0.121 40.782 40.800 0.171 0.000 1.206 192 D HN 0.204 nan 8.370 nan 0.000 0.454 193 F N 1.634 121.545 119.950 -0.065 0.000 2.613 193 F HA 0.353 4.887 4.527 0.013 0.000 0.341 193 F C 0.115 175.759 175.800 -0.260 0.000 1.288 193 F CA 0.198 57.976 58.000 -0.371 0.000 1.103 193 F CB -0.120 38.687 39.000 -0.321 0.000 1.423 193 F HN -0.099 nan 8.300 nan 0.000 0.651 194 S N 2.754 118.150 115.700 -0.507 0.000 2.667 194 S HA 0.720 5.198 4.470 0.013 0.000 0.292 194 S C 0.881 175.187 174.600 -0.489 0.000 1.126 194 S CA -0.201 57.745 58.200 -0.424 0.000 0.881 194 S CB 1.515 64.569 63.200 -0.244 0.000 1.132 194 S HN 0.609 nan 8.310 nan 0.000 0.492 195 A N 2.309 124.881 122.820 -0.413 0.000 1.940 195 A HA -0.123 4.205 4.320 0.013 0.000 0.219 195 A C 1.689 179.172 177.584 -0.170 0.000 1.176 195 A CA 1.954 53.828 52.037 -0.272 0.000 0.631 195 A CB -0.959 17.839 19.000 -0.336 0.000 0.814 195 A HN 0.896 nan 8.150 nan 0.000 0.446 196 N N 0.153 118.752 118.700 -0.169 0.000 2.520 196 N HA -0.103 4.644 4.740 0.013 0.000 0.185 196 N C 0.015 175.453 175.510 -0.120 0.000 1.068 196 N CA 1.005 53.993 53.050 -0.104 0.000 0.911 196 N CB -0.469 37.973 38.487 -0.075 0.000 0.961 196 N HN 0.390 nan 8.380 nan 0.000 0.446 197 N N -0.006 118.570 118.700 -0.207 0.000 2.275 197 N HA 0.253 5.001 4.740 0.013 0.000 0.236 197 N C -0.505 174.788 175.510 -0.360 0.000 1.154 197 N CA 0.061 52.986 53.050 -0.207 0.000 0.866 197 N CB 0.543 38.943 38.487 -0.146 0.000 1.093 197 N HN 0.299 nan 8.380 nan 0.000 0.515 198 M N 0.621 119.958 119.600 -0.439 0.000 2.464 198 M HA 0.475 4.962 4.480 0.013 0.000 0.308 198 M C -0.905 174.978 176.300 -0.696 0.000 1.127 198 M CA -0.670 54.223 55.300 -0.678 0.000 0.913 198 M CB 2.673 34.696 32.600 -0.962 0.000 1.689 198 M HN -0.278 nan 8.290 nan 0.000 0.445 199 I N 2.718 122.917 120.570 -0.618 0.000 2.336 199 I HA 0.457 4.635 4.170 0.013 0.000 0.292 199 I C -0.864 174.984 176.117 -0.448 0.000 0.991 199 I CA -0.276 60.791 61.300 -0.389 0.000 1.227 199 I CB 0.485 38.414 38.000 -0.119 0.000 1.366 199 I HN 0.591 nan 8.210 nan 0.000 0.466 200 F N 5.309 125.277 119.950 0.030 0.000 2.492 200 F HA 0.622 5.158 4.527 0.014 0.000 0.327 200 F C 0.518 176.316 175.800 -0.003 0.000 1.079 200 F CA -0.786 57.240 58.000 0.043 0.000 0.967 200 F CB 1.720 40.727 39.000 0.012 0.000 1.169 200 F HN 0.241 nan 8.300 nan 0.000 0.472 201 R N 1.138 121.760 120.500 0.203 0.000 2.514 201 R HA 0.291 4.638 4.340 0.013 0.000 0.296 201 R C -1.041 175.295 176.300 0.060 0.000 1.012 201 R CA -1.093 55.014 56.100 0.012 0.000 0.897 201 R CB 1.419 31.570 30.300 -0.248 0.000 1.184 201 R HN 0.850 nan 8.270 nan 0.000 0.440 202 N N 2.866 121.579 118.700 0.023 0.000 2.727 202 N HA -0.240 4.507 4.740 0.013 0.000 0.251 202 N C -0.712 174.816 175.510 0.031 0.000 1.040 202 N CA 0.455 53.516 53.050 0.018 0.000 0.712 202 N CB -0.764 37.734 38.487 0.019 0.000 0.912 202 N HN 0.825 nan 8.380 nan 0.000 0.545 203 N N -1.786 116.920 118.700 0.009 0.000 2.708 203 N HA -0.211 4.536 4.740 0.013 0.000 0.251 203 N C -0.798 174.733 175.510 0.035 0.000 1.123 203 N CA 1.274 54.293 53.050 -0.051 0.000 0.739 203 N CB -0.353 38.083 38.487 -0.084 0.000 1.113 203 N HN 0.512 nan 8.380 nan 0.000 0.561 204 R N 0.199 120.804 120.500 0.174 0.000 2.750 204 R HA 0.417 4.765 4.340 0.013 0.000 0.281 204 R C 0.034 176.616 176.300 0.470 0.000 0.972 204 R CA -1.037 55.238 56.100 0.291 0.000 0.912 204 R CB 1.171 31.631 30.300 0.267 0.000 1.187 204 R HN 0.094 nan 8.270 nan 0.000 0.464 205 L N 1.942 123.444 121.223 0.464 0.000 2.499 205 L HA 0.062 4.410 4.340 0.013 0.000 0.273 205 L C 0.406 177.488 176.870 0.354 0.000 1.195 205 L CA 0.791 55.803 54.840 0.287 0.000 0.882 205 L CB 0.018 42.049 42.059 -0.046 0.000 1.133 205 L HN 0.684 nan 8.230 nan 0.000 0.483 206 F N 3.230 123.197 119.950 0.028 0.000 2.699 206 F HA 0.580 5.112 4.527 0.008 0.000 0.295 206 F C 0.784 176.617 175.800 0.055 0.000 1.052 206 F CA 0.399 58.455 58.000 0.093 0.000 1.239 206 F CB 0.598 39.612 39.000 0.024 0.000 1.018 206 F HN 0.526 nan 8.300 nan 0.000 0.627 207 G N 0.292 109.026 108.800 -0.111 0.000 2.646 207 G HA2 0.537 4.504 3.960 0.013 0.000 0.291 207 G HA3 0.537 4.504 3.960 0.013 0.000 0.291 207 G C -2.321 172.404 174.900 -0.292 0.000 1.445 207 G CA -0.549 44.437 45.100 -0.190 0.000 0.814 207 G HN -0.028 nan 8.290 nan 0.000 0.495 208 V N 1.384 121.176 119.914 -0.204 0.000 2.638 208 V HA 0.689 4.816 4.120 0.013 0.000 0.306 208 V C 0.239 176.446 176.094 0.189 0.000 1.052 208 V CA -0.604 61.566 62.300 -0.218 0.000 0.885 208 V CB 1.144 32.635 31.823 -0.554 0.000 0.999 208 V HN 0.934 nan 8.190 nan 0.000 0.424 209 I N -0.599 120.054 120.570 0.139 0.000 3.516 209 I HA 0.777 4.955 4.170 0.013 0.000 0.297 209 I C -0.710 175.641 176.117 0.390 0.000 1.139 209 I CA -0.943 60.539 61.300 0.304 0.000 1.020 209 I CB 2.090 40.151 38.000 0.101 0.000 1.341 209 I HN 0.529 nan 8.210 nan 0.000 0.490 210 D N 0.947 121.591 120.400 0.406 0.000 2.828 210 D HA -0.207 4.441 4.640 0.013 0.000 0.241 210 D C -0.329 176.055 176.300 0.139 0.000 1.142 210 D CA 0.965 55.147 54.000 0.304 0.000 0.755 210 D CB -1.467 39.442 40.800 0.182 0.000 1.014 210 D HN 0.561 nan 8.370 nan 0.000 0.420 211 F N -0.454 119.559 119.950 0.105 0.000 2.693 211 F HA 0.235 4.767 4.527 0.009 0.000 0.303 211 F C 2.382 178.197 175.800 0.026 0.000 1.143 211 F CA 0.092 58.011 58.000 -0.135 0.000 1.389 211 F CB 0.428 39.362 39.000 -0.109 0.000 1.060 211 F HN 0.309 nan 8.300 nan 0.000 0.535 212 G N -0.386 108.530 108.800 0.193 0.000 2.462 212 G HA2 -0.294 3.674 3.960 0.013 0.000 0.220 212 G HA3 -0.294 3.674 3.960 0.013 0.000 0.220 212 G C 0.997 175.957 174.900 0.099 0.000 1.121 212 G CA 0.977 46.183 45.100 0.177 0.000 0.758 212 G HN 0.283 nan 8.290 nan 0.000 0.559 213 D N -0.786 119.638 120.400 0.039 0.000 2.501 213 D HA 0.202 4.849 4.640 0.013 0.000 0.226 213 D C 0.737 176.994 176.300 -0.071 0.000 1.198 213 D CA -1.028 52.948 54.000 -0.040 0.000 0.830 213 D CB -0.194 40.601 40.800 -0.009 0.000 1.014 213 D HN 0.227 nan 8.370 nan 0.000 0.496 214 F N 0.794 120.697 119.950 -0.079 0.000 2.527 214 F HA 0.379 4.913 4.527 0.011 0.000 0.316 214 F C 0.279 176.071 175.800 -0.014 0.000 1.258 214 F CA -0.640 57.335 58.000 -0.041 0.000 1.314 214 F CB 0.242 39.257 39.000 0.025 0.000 1.200 214 F HN 0.011 nan 8.300 nan 0.000 0.577 215 N N -2.232 116.509 118.700 0.068 0.000 3.355 215 N HA 0.375 5.123 4.740 0.013 0.000 0.238 215 N C -2.385 173.240 175.510 0.191 0.000 1.466 215 N CA -1.017 51.998 53.050 -0.059 0.000 0.882 215 N CB 1.188 39.594 38.487 -0.135 0.000 1.406 215 N HN 0.497 nan 8.380 nan 0.000 0.500 216 V N 0.289 120.291 119.914 0.146 0.000 2.318 216 V HA 0.865 4.993 4.120 0.013 0.000 0.271 216 V C 0.794 176.963 176.094 0.125 0.000 1.030 216 V CA 0.639 63.044 62.300 0.174 0.000 0.844 216 V CB -0.312 31.627 31.823 0.194 0.000 1.015 216 V HN 1.081 nan 8.190 nan 0.000 0.460 217 G N 3.536 112.399 108.800 0.105 0.000 2.635 217 G HA2 0.224 4.192 3.960 0.013 0.000 0.194 217 G HA3 0.224 4.192 3.960 0.013 0.000 0.194 217 G C -1.409 173.448 174.900 -0.072 0.000 1.198 217 G CA -0.453 44.689 45.100 0.070 0.000 0.972 217 G HN 0.423 nan 8.290 nan 0.000 0.520 218 D N 1.718 121.835 120.400 -0.472 0.000 2.343 218 D HA 0.307 4.954 4.640 0.013 0.000 0.255 218 D C -0.880 175.249 176.300 -0.284 0.000 1.187 218 D CA -1.855 51.779 54.000 -0.609 0.000 0.875 218 D CB 1.901 42.047 40.800 -1.090 0.000 1.136 218 D HN -0.032 nan 8.370 nan 0.000 0.469 219 P HA -0.150 nan 4.420 nan 0.000 0.218 219 P C 0.608 177.779 177.300 -0.215 0.000 1.146 219 P CA 0.745 63.579 63.100 -0.443 0.000 0.813 219 P CB 0.489 31.876 31.700 -0.523 0.000 0.778 220 D N -0.554 119.836 120.400 -0.016 0.000 2.263 220 D HA -0.118 4.529 4.640 0.013 0.000 0.208 220 D C 1.683 178.029 176.300 0.075 0.000 0.971 220 D CA 0.577 54.682 54.000 0.176 0.000 0.867 220 D CB -0.717 40.128 40.800 0.076 0.000 0.929 220 D HN 0.080 nan 8.370 nan 0.000 0.492 221 N N 0.952 119.616 118.700 -0.060 0.000 2.192 221 N HA -0.136 4.611 4.740 0.013 0.000 0.188 221 N C 0.825 176.306 175.510 -0.050 0.000 1.013 221 N CA 0.869 53.886 53.050 -0.056 0.000 0.863 221 N CB -0.157 38.285 38.487 -0.074 0.000 0.990 221 N HN 0.220 nan 8.380 nan 0.000 0.430 222 D N -1.060 119.249 120.400 -0.153 0.000 2.324 222 D HA 0.062 4.710 4.640 0.013 0.000 0.235 222 D C 0.580 176.590 176.300 -0.485 0.000 1.095 222 D CA 0.142 53.978 54.000 -0.275 0.000 0.871 222 D CB -0.098 40.492 40.800 -0.351 0.000 0.906 222 D HN 0.312 nan 8.370 nan 0.000 0.522 223 F N -0.688 119.225 119.950 -0.060 0.000 2.752 223 F HA 0.199 4.735 4.527 0.015 0.000 0.310 223 F C 2.053 177.824 175.800 -0.047 0.000 1.097 223 F CA -0.211 57.741 58.000 -0.079 0.000 1.238 223 F CB 0.202 39.084 39.000 -0.196 0.000 1.061 223 F HN -0.152 nan 8.300 nan 0.000 0.591 224 L N -0.443 120.839 121.223 0.098 0.000 2.081 224 L HA -0.309 4.038 4.340 0.013 0.000 0.212 224 L C 2.005 178.883 176.870 0.013 0.000 1.080 224 L CA 1.245 56.110 54.840 0.041 0.000 0.754 224 L CB -0.883 41.183 42.059 0.011 0.000 0.893 224 L HN 0.324 nan 8.230 nan 0.000 0.433 225 C N -0.899 118.407 119.300 0.011 0.000 2.485 225 C HA 0.029 4.497 4.460 0.013 0.000 0.277 225 C C 2.619 177.594 174.990 -0.024 0.000 1.376 225 C CA -0.183 58.814 59.018 -0.035 0.000 1.759 225 C CB -0.566 27.138 27.740 -0.061 0.000 1.970 225 C HN 0.436 nan 8.230 nan 0.000 0.509 226 L N 0.659 121.915 121.223 0.054 0.000 2.156 226 L HA 0.009 4.357 4.340 0.013 0.000 0.208 226 L C 0.214 177.139 176.870 0.091 0.000 1.095 226 L CA 1.056 55.961 54.840 0.107 0.000 0.770 226 L CB -0.245 41.950 42.059 0.227 0.000 0.914 226 L HN 0.364 nan 8.230 nan 0.000 0.439 227 L N -1.844 119.417 121.223 0.064 0.000 2.433 227 L HA 0.410 4.758 4.340 0.013 0.000 0.256 227 L C -0.309 176.566 176.870 0.009 0.000 1.063 227 L CA -0.152 54.710 54.840 0.038 0.000 0.922 227 L CB 0.627 42.698 42.059 0.021 0.000 1.238 227 L HN -0.038 nan 8.230 nan 0.000 0.466 228 D N -0.605 119.793 120.400 -0.004 0.000 2.412 228 D HA 0.099 4.747 4.640 0.013 0.000 0.326 228 D C 0.211 176.491 176.300 -0.034 0.000 1.209 228 D CA 0.214 54.195 54.000 -0.031 0.000 0.876 228 D CB 0.338 41.100 40.800 -0.063 0.000 1.344 228 D HN 0.519 nan 8.370 nan 0.000 0.503 229 C N -0.230 119.066 119.300 -0.007 0.000 0.168 229 C HA 0.097 4.565 4.460 0.013 0.000 0.017 229 C C 0.498 175.467 174.990 -0.035 0.000 0.171 229 C CA -0.230 58.788 59.018 -0.000 0.000 0.499 229 C CB -1.648 26.084 27.740 -0.012 0.000 3.212 229 C HN 0.881 nan 8.230 nan 0.000 1.118 230 S N -1.520 114.146 115.700 -0.057 0.000 3.493 230 S HA -0.146 4.332 4.470 0.013 0.000 0.825 230 S C 0.649 175.148 174.600 -0.169 0.000 1.181 230 S CA 1.169 59.301 58.200 -0.112 0.000 1.045 230 S CB -0.629 62.502 63.200 -0.115 0.000 0.630 230 S HN 2.191 nan 8.310 nan 0.000 0.345 231 T N 0.554 114.956 114.554 -0.253 0.000 2.897 231 T HA -0.121 4.237 4.350 0.013 0.000 0.271 231 T C 0.588 175.156 174.700 -0.220 0.000 1.084 231 T CA 2.037 63.899 62.100 -0.396 0.000 1.123 231 T CB -0.986 67.696 68.868 -0.311 0.000 0.865 231 T HN 0.771 nan 8.240 nan 0.000 0.496 232 D N 1.151 121.460 120.400 -0.152 0.000 2.400 232 D HA 0.152 4.800 4.640 0.013 0.000 0.238 232 D C 0.708 176.906 176.300 -0.170 0.000 1.157 232 D CA -0.075 53.837 54.000 -0.147 0.000 0.889 232 D CB 0.078 40.782 40.800 -0.160 0.000 1.199 232 D HN 0.335 nan 8.370 nan 0.000 0.436 233 D N -0.171 120.019 120.400 -0.350 0.000 3.321 233 D HA -0.283 4.365 4.640 0.013 0.000 0.178 233 D C 0.236 176.082 176.300 -0.758 0.000 1.208 233 D CA 1.340 54.858 54.000 -0.805 0.000 1.074 233 D CB -0.894 39.542 40.800 -0.606 0.000 0.560 233 D HN 0.633 nan 8.370 nan 0.000 0.618 234 F N 0.968 120.743 119.950 -0.291 0.000 2.791 234 F HA 0.483 5.017 4.527 0.011 0.000 0.316 234 F C 1.170 176.919 175.800 -0.086 0.000 1.134 234 F CA 0.181 57.872 58.000 -0.515 0.000 1.222 234 F CB 1.276 39.230 39.000 -1.743 0.000 1.034 234 F HN 0.672 nan 8.300 nan 0.000 0.516 235 G N 1.224 110.170 108.800 0.243 0.000 2.795 235 G HA2 -0.252 3.715 3.960 0.013 0.000 0.664 235 G HA3 -0.252 3.715 3.960 0.013 0.000 0.664 235 G C 0.448 175.459 174.900 0.185 0.000 1.381 235 G CA -0.461 44.801 45.100 0.270 0.000 0.853 235 G HN 0.307 nan 8.290 nan 0.000 0.545 236 K N 0.214 120.703 120.400 0.148 0.000 2.209 236 K HA -0.070 4.258 4.320 0.013 0.000 0.204 236 K C 2.191 178.864 176.600 0.121 0.000 1.048 236 K CA 1.593 57.944 56.287 0.106 0.000 0.940 236 K CB -0.057 32.484 32.500 0.068 0.000 0.729 236 K HN 0.534 nan 8.250 nan 0.000 0.451 237 E N 0.915 121.215 120.200 0.166 0.000 2.033 237 E HA -0.230 4.128 4.350 0.013 0.000 0.199 237 E C 1.849 178.547 176.600 0.164 0.000 1.011 237 E CA 1.342 57.840 56.400 0.164 0.000 0.815 237 E CB -0.453 29.382 29.700 0.224 0.000 0.755 237 E HN 0.327 nan 8.360 nan 0.000 0.451 238 F N 1.297 121.289 119.950 0.071 0.000 2.161 238 F HA -0.099 4.436 4.527 0.013 0.000 0.300 238 F C 2.184 178.002 175.800 0.029 0.000 1.089 238 F CA 1.669 59.700 58.000 0.051 0.000 1.282 238 F CB -0.222 38.792 39.000 0.023 0.000 1.010 238 F HN 0.041 nan 8.300 nan 0.000 0.485 239 G N -0.456 108.410 108.800 0.110 0.000 2.625 239 G HA2 -0.149 3.818 3.960 0.013 0.000 0.214 239 G HA3 -0.149 3.818 3.960 0.013 0.000 0.214 239 G C 1.653 176.514 174.900 -0.065 0.000 1.132 239 G CA 0.321 45.442 45.100 0.036 0.000 0.782 239 G HN 0.326 nan 8.290 nan 0.000 0.538 240 R N -0.426 120.022 120.500 -0.086 0.000 2.167 240 R HA 0.207 4.555 4.340 0.013 0.000 0.201 240 R C 2.390 178.596 176.300 -0.156 0.000 1.024 240 R CA 0.248 56.292 56.100 -0.093 0.000 1.053 240 R CB 0.026 30.305 30.300 -0.035 0.000 0.987 240 R HN 0.189 nan 8.270 nan 0.000 0.493 241 K N 0.560 120.798 120.400 -0.270 0.000 1.991 241 K HA -0.058 4.269 4.320 0.013 0.000 0.212 241 K C 0.529 176.707 176.600 -0.703 0.000 1.049 241 K CA 1.097 57.047 56.287 -0.561 0.000 0.932 241 K CB -0.220 31.911 32.500 -0.615 0.000 0.717 241 K HN -0.070 nan 8.250 nan 0.000 0.441 242 V N 2.695 122.254 119.914 -0.592 0.000 2.529 242 V HA -0.022 4.106 4.120 0.013 0.000 0.292 242 V C 1.126 177.176 176.094 -0.074 0.000 1.028 242 V CA 0.829 62.969 62.300 -0.267 0.000 1.074 242 V CB 0.484 32.176 31.823 -0.219 0.000 0.958 242 V HN 0.491 nan 8.190 nan 0.000 0.481 243 L N 1.485 122.764 121.223 0.093 0.000 1.872 243 L HA -0.191 4.157 4.340 0.013 0.000 0.501 243 L C 1.835 178.823 176.870 0.197 0.000 0.723 243 L CA 1.076 55.916 54.840 0.000 0.000 3.157 243 L CB -1.001 40.912 42.059 -0.243 0.000 0.737 243 L HN 0.621 nan 8.230 nan 0.000 0.752 244 K N 0.191 120.703 120.400 0.187 0.000 2.097 244 K HA -0.049 4.279 4.320 0.013 0.000 0.205 244 K C 1.732 178.608 176.600 0.459 0.000 1.050 244 K CA 2.046 58.514 56.287 0.303 0.000 0.938 244 K CB -0.091 32.610 32.500 0.336 0.000 0.718 244 K HN 0.417 nan 8.250 nan 0.000 0.442 245 Y N -1.523 118.864 120.300 0.145 0.000 2.519 245 Y HA -0.017 4.540 4.550 0.013 0.000 0.287 245 Y C 1.626 177.653 175.900 0.213 0.000 1.128 245 Y CA 0.024 58.232 58.100 0.180 0.000 1.282 245 Y CB -0.656 37.925 38.460 0.201 0.000 1.027 245 Y HN 0.151 nan 8.280 nan 0.000 0.551 246 Y N 1.490 121.964 120.300 0.291 0.000 2.561 246 Y HA 0.002 4.560 4.550 0.012 0.000 0.291 246 Y C 0.349 176.378 175.900 0.215 0.000 1.141 246 Y CA 0.277 58.531 58.100 0.256 0.000 1.303 246 Y CB -0.101 38.556 38.460 0.329 0.000 1.015 246 Y HN 0.169 nan 8.280 nan 0.000 0.547 247 Q N 1.333 121.289 119.800 0.260 0.000 2.453 247 Q HA -0.318 4.029 4.340 0.013 0.000 0.330 247 Q C -0.664 175.459 176.000 0.206 0.000 1.417 247 Q CA 0.620 56.518 55.803 0.157 0.000 0.902 247 Q CB -2.199 26.564 28.738 0.042 0.000 1.154 247 Q HN 0.588 nan 8.270 nan 0.000 0.395 248 H N 0.988 120.196 119.070 0.230 0.000 2.580 248 H HA 0.101 4.664 4.556 0.013 0.000 0.322 248 H C 1.175 176.558 175.328 0.092 0.000 1.082 248 H CA 0.530 56.713 56.048 0.225 0.000 1.383 248 H CB 1.262 31.069 29.762 0.075 0.000 1.450 248 H HN 0.381 nan 8.280 nan 0.000 0.505 249 K N 3.825 124.070 120.400 -0.258 0.000 2.009 249 K HA -0.074 4.254 4.320 0.013 0.000 0.210 249 K C 0.308 176.896 176.600 -0.019 0.000 1.049 249 K CA 1.654 57.864 56.287 -0.129 0.000 0.929 249 K CB 0.072 32.477 32.500 -0.159 0.000 0.714 249 K HN 0.436 nan 8.250 nan 0.000 0.440 250 A N 1.066 123.893 122.820 0.011 0.000 2.923 250 A HA 0.360 4.687 4.320 0.013 0.000 0.343 250 A C -2.242 175.511 177.584 0.283 0.000 1.199 250 A CA -1.507 50.624 52.037 0.156 0.000 0.878 250 A CB 0.828 19.897 19.000 0.115 0.000 1.104 250 A HN 0.228 nan 8.150 nan 0.000 0.483 251 P HA -0.171 nan 4.420 nan 0.000 0.219 251 P C 1.144 178.427 177.300 -0.027 0.000 1.146 251 P CA 1.344 64.459 63.100 0.025 0.000 0.808 251 P CB 0.382 32.100 31.700 0.029 0.000 0.779 252 E N -0.961 119.258 120.200 0.031 0.000 2.170 252 E HA -0.055 4.303 4.350 0.013 0.000 0.191 252 E C 1.926 178.555 176.600 0.049 0.000 0.981 252 E CA 0.604 57.016 56.400 0.020 0.000 0.830 252 E CB -0.330 29.389 29.700 0.031 0.000 0.775 252 E HN 0.043 nan 8.360 nan 0.000 0.470 253 V N 1.703 121.688 119.914 0.118 0.000 2.261 253 V HA -0.287 3.841 4.120 0.013 0.000 0.246 253 V C 2.437 178.596 176.094 0.107 0.000 1.047 253 V CA 1.913 64.335 62.300 0.204 0.000 1.015 253 V CB -0.822 31.119 31.823 0.197 0.000 0.642 253 V HN 0.294 nan 8.190 nan 0.000 0.446 254 A N -0.258 122.554 122.820 -0.014 0.000 1.903 254 A HA -0.320 4.008 4.320 0.013 0.000 0.219 254 A C 2.169 179.711 177.584 -0.069 0.000 1.191 254 A CA 2.327 54.289 52.037 -0.126 0.000 0.638 254 A CB -0.590 18.120 19.000 -0.484 0.000 0.823 254 A HN 0.666 nan 8.150 nan 0.000 0.451 255 E N -1.205 118.950 120.200 -0.073 0.000 2.077 255 E HA -0.198 4.160 4.350 0.013 0.000 0.193 255 E C 2.384 178.973 176.600 -0.019 0.000 0.989 255 E CA 0.815 57.187 56.400 -0.047 0.000 0.800 255 E CB -0.219 29.449 29.700 -0.053 0.000 0.746 255 E HN 0.337 nan 8.360 nan 0.000 0.452 256 R N 1.503 122.004 120.500 0.001 0.000 2.073 256 R HA -0.091 4.256 4.340 0.013 0.000 0.234 256 R C 2.045 178.384 176.300 0.065 0.000 1.134 256 R CA 1.318 57.417 56.100 -0.001 0.000 0.952 256 R CB -0.246 30.039 30.300 -0.026 0.000 0.850 256 R HN 0.103 nan 8.270 nan 0.000 0.433 257 K N -0.280 120.184 120.400 0.108 0.000 2.103 257 K HA -0.101 4.226 4.320 0.013 0.000 0.207 257 K C 2.011 178.636 176.600 0.042 0.000 1.048 257 K CA 1.470 57.805 56.287 0.081 0.000 0.930 257 K CB -0.128 32.402 32.500 0.049 0.000 0.716 257 K HN 0.159 nan 8.250 nan 0.000 0.444 258 A N 1.562 124.396 122.820 0.023 0.000 1.930 258 A HA -0.200 4.127 4.320 0.013 0.000 0.217 258 A C 1.852 179.439 177.584 0.005 0.000 1.175 258 A CA 1.438 53.481 52.037 0.010 0.000 0.627 258 A CB -0.289 18.712 19.000 0.001 0.000 0.815 258 A HN 0.309 nan 8.150 nan 0.000 0.443 259 E N -0.002 120.196 120.200 -0.002 0.000 2.047 259 E HA -0.103 4.255 4.350 0.013 0.000 0.191 259 E C 1.890 178.485 176.600 -0.009 0.000 0.987 259 E CA 1.075 57.465 56.400 -0.017 0.000 0.799 259 E CB -0.336 29.339 29.700 -0.041 0.000 0.752 259 E HN 0.595 nan 8.360 nan 0.000 0.449 260 L N 1.072 122.304 121.223 0.015 0.000 2.187 260 L HA -0.197 4.150 4.340 0.013 0.000 0.213 260 L C 2.173 179.100 176.870 0.096 0.000 1.100 260 L CA 0.924 55.786 54.840 0.037 0.000 0.765 260 L CB -0.348 41.763 42.059 0.087 0.000 0.904 260 L HN 0.140 nan 8.230 nan 0.000 0.437 261 N N -0.335 118.419 118.700 0.091 0.000 2.300 261 N HA -0.183 4.565 4.740 0.013 0.000 0.179 261 N C 1.525 177.134 175.510 0.164 0.000 1.016 261 N CA 0.733 53.863 53.050 0.133 0.000 0.876 261 N CB 0.117 38.641 38.487 0.062 0.000 0.979 261 N HN 0.187 nan 8.380 nan 0.000 0.432 262 D N -0.715 119.732 120.400 0.080 0.000 2.144 262 D HA -0.071 4.576 4.640 0.013 0.000 0.200 262 D C 1.677 178.053 176.300 0.126 0.000 0.978 262 D CA 0.704 54.744 54.000 0.067 0.000 0.833 262 D CB 0.047 40.849 40.800 0.002 0.000 0.961 262 D HN 0.032 nan 8.370 nan 0.000 0.470 263 V N -0.024 119.917 119.914 0.045 0.000 2.515 263 V HA -0.205 3.923 4.120 0.013 0.000 0.250 263 V C 1.969 178.094 176.094 0.051 0.000 1.058 263 V CA 1.287 63.544 62.300 -0.072 0.000 1.064 263 V CB -0.812 30.795 31.823 -0.361 0.000 0.675 263 V HN 0.290 nan 8.190 nan 0.000 0.461 264 Y N -0.569 119.792 120.300 0.103 0.000 2.574 264 Y HA -0.204 4.353 4.550 0.012 0.000 0.294 264 Y C 2.188 178.258 175.900 0.283 0.000 1.142 264 Y CA 0.946 59.207 58.100 0.268 0.000 1.314 264 Y CB -0.179 38.463 38.460 0.304 0.000 0.991 264 Y HN 0.409 nan 8.280 nan 0.000 0.555 265 W N 0.596 121.956 121.300 0.101 0.000 2.325 265 W HA -0.320 4.348 4.660 0.012 0.000 0.299 265 W C 2.378 178.867 176.519 -0.050 0.000 1.215 265 W CA 1.578 58.931 57.345 0.013 0.000 1.244 265 W CB -0.252 29.199 29.460 -0.015 0.000 1.140 265 W HN 0.322 nan 8.180 nan 0.000 0.523 266 S N 0.938 116.546 115.700 -0.155 0.000 2.353 266 S HA -0.301 4.177 4.470 0.013 0.000 0.222 266 S C 1.721 176.144 174.600 -0.294 0.000 1.035 266 S CA 1.751 59.775 58.200 -0.294 0.000 1.025 266 S CB -1.266 61.870 63.200 -0.107 0.000 0.902 266 S HN 0.388 nan 8.310 nan 0.000 0.440 267 I N 2.512 122.939 120.570 -0.238 0.000 2.248 267 I HA -0.223 3.954 4.170 0.013 0.000 0.248 267 I C 2.505 178.507 176.117 -0.191 0.000 1.107 267 I CA 1.742 62.883 61.300 -0.264 0.000 1.373 267 I CB -0.658 37.016 38.000 -0.544 0.000 1.055 267 I HN 0.302 nan 8.210 nan 0.000 0.418 268 D N 0.725 121.021 120.400 -0.172 0.000 2.078 268 D HA -0.197 4.451 4.640 0.013 0.000 0.193 268 D C 2.257 178.390 176.300 -0.278 0.000 0.990 268 D CA 1.382 55.352 54.000 -0.051 0.000 0.827 268 D CB -0.352 40.494 40.800 0.078 0.000 0.975 268 D HN 0.437 nan 8.370 nan 0.000 0.451 269 Q N 0.128 119.474 119.800 -0.755 0.000 2.173 269 Q HA -0.177 4.171 4.340 0.013 0.000 0.208 269 Q C 2.439 178.275 176.000 -0.273 0.000 0.989 269 Q CA 1.036 56.427 55.803 -0.687 0.000 0.872 269 Q CB -0.160 28.036 28.738 -0.904 0.000 0.909 269 Q HN 0.429 nan 8.270 nan 0.000 0.420 270 I N 0.889 121.333 120.570 -0.211 0.000 2.163 270 I HA -0.192 3.986 4.170 0.013 0.000 0.240 270 I C 2.022 178.097 176.117 -0.070 0.000 1.081 270 I CA 0.922 62.151 61.300 -0.118 0.000 1.353 270 I CB -0.371 37.573 38.000 -0.094 0.000 1.054 270 I HN 0.236 nan 8.210 nan 0.000 0.407 271 I N -2.494 118.079 120.570 0.004 0.000 3.780 271 I HA 0.005 4.182 4.170 0.013 0.000 0.312 271 I C 0.557 176.680 176.117 0.009 0.000 1.377 271 I CA 0.507 61.813 61.300 0.009 0.000 1.224 271 I CB -0.480 37.574 38.000 0.090 0.000 1.110 271 I HN 0.150 nan 8.210 nan 0.000 0.418 272 Y N 1.623 121.765 120.300 -0.262 0.000 2.588 272 Y HA 0.461 5.018 4.550 0.012 0.000 0.247 272 Y C 1.417 177.053 175.900 -0.441 0.000 1.157 272 Y CA -0.916 57.022 58.100 -0.270 0.000 1.215 272 Y CB 1.042 39.485 38.460 -0.029 0.000 1.245 272 Y HN 0.257 nan 8.280 nan 0.000 0.534 273 G N 0.099 108.668 108.800 -0.385 0.000 2.404 273 G HA2 0.417 4.384 3.960 0.013 0.000 0.316 273 G HA3 0.417 4.384 3.960 0.013 0.000 0.316 273 G C -1.078 173.570 174.900 -0.421 0.000 1.074 273 G CA 0.052 44.983 45.100 -0.282 0.000 0.989 273 G HN 0.058 nan 8.290 nan 0.000 0.430 279 R N 0.093 120.613 120.500 0.032 0.000 1.403 279 R HA -0.151 4.197 4.340 0.013 0.000 0.455 279 R C 0.592 176.896 176.300 0.007 0.000 1.336 279 R CA 1.080 57.197 56.100 0.028 0.000 1.354 279 R CB -0.613 29.714 30.300 0.044 0.000 3.536 279 R HN 0.671 nan 8.270 nan 0.000 0.519 280 E N 2.575 122.776 120.200 0.003 0.000 2.481 280 E HA -0.030 4.327 4.350 0.013 0.000 0.198 280 E C 1.525 178.109 176.600 -0.026 0.000 1.027 280 E CA 0.718 57.112 56.400 -0.011 0.000 0.900 280 E CB 0.087 29.783 29.700 -0.006 0.000 0.993 280 E HN 0.676 nan 8.360 nan 0.000 0.482 281 M N 0.414 119.998 119.600 -0.027 0.000 2.279 281 M HA -0.048 4.439 4.480 0.013 0.000 0.264 281 M C 1.754 177.990 176.300 -0.106 0.000 1.062 281 M CA 1.478 56.741 55.300 -0.062 0.000 1.099 281 M CB -0.609 31.961 32.600 -0.050 0.000 1.394 281 M HN 0.068 nan 8.290 nan 0.000 0.426 282 L N -0.365 120.809 121.223 -0.081 0.000 2.362 282 L HA -0.042 4.306 4.340 0.013 0.000 0.219 282 L C 1.771 178.591 176.870 -0.084 0.000 1.134 282 L CA 0.595 55.379 54.840 -0.094 0.000 0.807 282 L CB -0.917 41.099 42.059 -0.072 0.000 0.927 282 L HN 0.336 nan 8.230 nan 0.000 0.447 283 I N -0.738 119.792 120.570 -0.067 0.000 3.081 283 I HA -0.021 4.157 4.170 0.013 0.000 0.274 283 I C 2.126 178.205 176.117 -0.063 0.000 1.178 283 I CA 0.790 62.057 61.300 -0.055 0.000 1.460 283 I CB -0.150 37.828 38.000 -0.037 0.000 1.137 283 I HN -0.087 nan 8.210 nan 0.000 0.443 284 K N 0.977 121.333 120.400 -0.073 0.000 2.439 284 K HA 0.104 4.431 4.320 0.013 0.000 0.197 284 K C 1.925 178.455 176.600 -0.117 0.000 1.041 284 K CA 0.795 57.036 56.287 -0.077 0.000 0.970 284 K CB -0.690 31.772 32.500 -0.065 0.000 0.773 284 K HN 0.348 nan 8.250 nan 0.000 0.479 285 G N -1.029 107.677 108.800 -0.156 0.000 2.576 285 G HA2 -0.078 3.890 3.960 0.013 0.000 0.210 285 G HA3 -0.078 3.890 3.960 0.013 0.000 0.210 285 G C 1.367 176.187 174.900 -0.133 0.000 1.143 285 G CA -0.027 44.946 45.100 -0.212 0.000 0.819 285 G HN 0.118 nan 8.290 nan 0.000 0.534 286 V N 1.325 121.181 119.914 -0.095 0.000 2.759 286 V HA -0.114 4.014 4.120 0.013 0.000 0.256 286 V C 2.906 178.978 176.094 -0.037 0.000 1.080 286 V CA 2.111 64.378 62.300 -0.054 0.000 1.101 286 V CB 0.134 31.930 31.823 -0.044 0.000 0.698 286 V HN 0.328 nan 8.190 nan 0.000 0.477 287 S N -0.738 114.934 115.700 -0.046 0.000 2.404 287 S HA -0.067 4.410 4.470 0.013 0.000 0.223 287 S C 1.770 176.352 174.600 -0.030 0.000 1.040 287 S CA 0.597 58.775 58.200 -0.036 0.000 0.957 287 S CB -0.087 63.091 63.200 -0.036 0.000 0.826 287 S HN 0.652 nan 8.310 nan 0.000 0.491 288 E N 0.926 121.101 120.200 -0.041 0.000 2.333 288 E HA -0.095 4.263 4.350 0.013 0.000 0.198 288 E C 1.802 178.402 176.600 0.000 0.000 1.007 288 E CA 0.383 56.765 56.400 -0.029 0.000 0.845 288 E CB -0.133 29.536 29.700 -0.052 0.000 0.766 288 E HN 0.245 nan 8.360 nan 0.000 0.507 289 L N 0.309 121.539 121.223 0.012 0.000 2.044 289 L HA -0.089 4.259 4.340 0.013 0.000 0.205 289 L C 1.851 178.815 176.870 0.156 0.000 1.075 289 L CA 1.551 56.449 54.840 0.098 0.000 0.747 289 L CB -0.174 41.936 42.059 0.085 0.000 0.903 289 L HN 0.068 nan 8.230 nan 0.000 0.435 290 L N -0.868 120.375 121.223 0.034 0.000 2.376 290 L HA -0.067 4.281 4.340 0.013 0.000 0.219 290 L C 1.684 178.512 176.870 -0.070 0.000 1.133 290 L CA 0.381 55.160 54.840 -0.102 0.000 0.816 290 L CB -0.376 41.612 42.059 -0.118 0.000 0.933 290 L HN 0.296 nan 8.230 nan 0.000 0.449 291 Q N -0.392 119.399 119.800 -0.015 0.000 2.282 291 Q HA 0.099 4.446 4.340 0.013 0.000 0.205 291 Q C -0.388 175.622 176.000 0.018 0.000 0.915 291 Q CA 0.314 56.112 55.803 -0.008 0.000 0.949 291 Q CB 0.352 29.084 28.738 -0.010 0.000 1.035 291 Q HN 0.182 nan 8.270 nan 0.000 0.484 292 T N 0.595 115.187 114.554 0.062 0.000 2.861 292 T HA 0.325 4.682 4.350 0.013 0.000 0.287 292 T C -0.528 174.283 174.700 0.184 0.000 1.003 292 T CA -0.950 61.207 62.100 0.095 0.000 0.977 292 T CB 1.662 70.590 68.868 0.100 0.000 0.996 292 T HN -0.043 nan 8.240 nan 0.000 0.448 293 Q N 1.053 120.931 119.800 0.130 0.000 2.471 293 Q HA 0.457 4.805 4.340 0.013 0.000 0.223 293 Q C 1.280 177.442 176.000 0.270 0.000 1.045 293 Q CA -0.364 55.539 55.803 0.166 0.000 0.956 293 Q CB 0.440 29.230 28.738 0.087 0.000 1.249 293 Q HN 0.806 nan 8.270 nan 0.000 0.549 294 A N 0.759 123.732 122.820 0.254 0.000 1.970 294 A HA -0.163 4.164 4.320 0.013 0.000 0.216 294 A C 1.726 179.462 177.584 0.255 0.000 1.170 294 A CA 1.331 53.520 52.037 0.253 0.000 0.645 294 A CB -0.342 18.746 19.000 0.146 0.000 0.816 294 A HN 0.833 nan 8.150 nan 0.000 0.447 295 E N -0.366 119.929 120.200 0.157 0.000 2.268 295 E HA -0.159 4.198 4.350 0.013 0.000 0.195 295 E C 1.582 178.234 176.600 0.087 0.000 0.995 295 E CA 1.024 57.490 56.400 0.111 0.000 0.836 295 E CB -0.412 29.328 29.700 0.066 0.000 0.763 295 E HN 0.449 nan 8.360 nan 0.000 0.491 296 M N 0.184 119.813 119.600 0.048 0.000 2.346 296 M HA -0.097 4.391 4.480 0.013 0.000 0.263 296 M C 0.981 177.153 176.300 -0.213 0.000 1.064 296 M CA 1.167 56.396 55.300 -0.118 0.000 1.083 296 M CB -0.624 31.837 32.600 -0.232 0.000 1.399 296 M HN 0.170 nan 8.290 nan 0.000 0.435 297 F N -0.138 119.811 119.950 -0.000 0.000 2.797 297 F HA 0.166 4.700 4.527 0.012 0.000 0.302 297 F C 0.919 176.726 175.800 0.012 0.000 1.130 297 F CA -0.267 57.728 58.000 -0.007 0.000 1.387 297 F CB -0.035 38.930 39.000 -0.058 0.000 1.107 297 F HN -0.099 nan 8.300 nan 0.000 0.577 298 I N 0.922 121.582 120.570 0.150 0.000 2.416 298 I HA -0.000 4.177 4.170 0.013 0.000 0.288 298 I C 0.482 176.671 176.117 0.119 0.000 1.051 298 I CA -0.785 60.595 61.300 0.134 0.000 1.375 298 I CB -0.154 37.904 38.000 0.097 0.000 1.407 298 I HN -0.031 nan 8.210 nan 0.000 0.516 299 F N 0.000 119.965 119.950 0.025 0.000 2.286 299 F HA 0.000 4.534 4.527 0.012 0.000 0.279 299 F CA 0.000 58.005 58.000 0.009 0.000 1.383 299 F CB 0.000 39.004 39.000 0.006 0.000 1.145 299 F HN 0.000 nan 8.300 nan 0.000 0.574