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 1s6m_1_A DATA FIRST_RESID 2 DATA SEQUENCE LSHXVLTRQD IGRAASYYED GADDYXXXXX DASEWQGKGA EELGLSGEVD DATA SEQUENCE SKRFRELLAG NIGEGHRIXR SATRQDSKER IGLDLTFSAP KSVSLQALVA DATA SEQUENCE GDAEIIKAHD RAVARTLEQA EARAQARQKI QGKTRIETTG NLVIGKFRHE DATA SEQUENCE TSRERDPQLH THAVILNXTK RSDGQWRALK NDEIVKATRY LGAVYNAELA DATA SEQUENCE HELQKLGYQL RYGKDGNFDL AHIDRQQIEG FSKRTEQIAE WYAARGLDPN DATA SEQUENCE SVSLEQKQAA KVLSRAKKTS VDREALRAEW QATAKELGID FS 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.712 176.870 -0.264 0.000 1.165 2 L CA 0.000 54.617 54.840 -0.371 0.000 0.813 2 L CB 0.000 41.826 42.059 -0.388 0.000 0.961 3 S N 2.670 118.196 115.700 -0.290 0.000 2.595 3 S HA 0.795 5.266 4.470 0.002 0.000 0.281 3 S C -0.894 173.600 174.600 -0.178 0.000 1.117 3 S CA -0.724 57.334 58.200 -0.237 0.000 0.873 3 S CB 2.318 65.390 63.200 -0.214 0.000 1.108 3 S HN 0.875 nan 8.310 nan 0.000 0.477 7 L N 4.741 126.009 121.223 0.075 0.000 2.289 7 L HA 0.924 5.265 4.340 0.002 0.000 0.285 7 L C 0.894 177.784 176.870 0.033 0.000 1.049 7 L CA 0.780 55.654 54.840 0.058 0.000 0.804 7 L CB 1.481 43.584 42.059 0.073 0.000 1.195 7 L HN 1.215 nan 8.230 nan 0.000 0.428 8 T N -0.369 114.196 114.554 0.018 0.000 2.841 8 T HA 0.449 4.800 4.350 0.002 0.000 0.276 8 T C 1.183 175.877 174.700 -0.009 0.000 1.003 8 T CA -0.664 61.439 62.100 0.006 0.000 0.995 8 T CB 1.266 70.138 68.868 0.007 0.000 1.260 8 T HN 0.426 nan 8.240 nan 0.000 0.581 9 R N 0.727 121.219 120.500 -0.013 0.000 2.119 9 R HA -0.195 4.146 4.340 0.002 0.000 0.246 9 R C 2.607 178.891 176.300 -0.027 0.000 1.146 9 R CA 2.565 58.651 56.100 -0.023 0.000 0.962 9 R CB -0.805 29.483 30.300 -0.019 0.000 0.863 9 R HN 0.868 nan 8.270 nan 0.000 0.442 10 Q N -0.950 118.838 119.800 -0.021 0.000 2.364 10 Q HA -0.126 4.215 4.340 0.002 0.000 0.207 10 Q C 0.224 176.205 176.000 -0.032 0.000 0.970 10 Q CA 1.453 57.242 55.803 -0.024 0.000 0.888 10 Q CB 0.152 28.881 28.738 -0.016 0.000 0.951 10 Q HN 0.372 nan 8.270 nan 0.000 0.469 11 D N 0.659 121.039 120.400 -0.033 0.000 2.349 11 D HA 0.108 4.749 4.640 0.002 0.000 0.214 11 D C 1.458 177.711 176.300 -0.078 0.000 1.063 11 D CA -0.071 53.900 54.000 -0.047 0.000 0.847 11 D CB 0.223 41.010 40.800 -0.022 0.000 0.933 11 D HN 0.277 nan 8.370 nan 0.000 0.513 12 I N 1.042 121.568 120.570 -0.072 0.000 2.454 12 I HA -0.162 4.009 4.170 0.002 0.000 0.254 12 I C 2.103 178.155 176.117 -0.109 0.000 1.156 12 I CA 1.087 62.332 61.300 -0.093 0.000 1.433 12 I CB 0.229 38.182 38.000 -0.078 0.000 1.082 12 I HN -0.024 nan 8.210 nan 0.000 0.432 13 G N 0.969 109.710 108.800 -0.099 0.000 2.408 13 G HA2 -0.213 3.748 3.960 0.002 0.000 0.215 13 G HA3 -0.213 3.748 3.960 0.002 0.000 0.215 13 G C 1.686 176.492 174.900 -0.156 0.000 1.156 13 G CA 0.609 45.648 45.100 -0.102 0.000 0.793 13 G HN 0.469 nan 8.290 nan 0.000 0.535 14 R N 0.533 120.917 120.500 -0.193 0.000 2.066 14 R HA 0.236 4.577 4.340 0.002 0.000 0.232 14 R C 2.632 178.544 176.300 -0.645 0.000 1.131 14 R CA 1.444 57.356 56.100 -0.314 0.000 0.955 14 R CB -0.769 29.392 30.300 -0.231 0.000 0.851 14 R HN 0.142 nan 8.270 nan 0.000 0.432 15 A N 1.322 123.828 122.820 -0.523 0.000 2.032 15 A HA -0.041 4.280 4.320 0.002 0.000 0.221 15 A C 2.297 179.693 177.584 -0.313 0.000 1.165 15 A CA 1.715 53.419 52.037 -0.554 0.000 0.645 15 A CB -0.507 18.404 19.000 -0.147 0.000 0.807 15 A HN 0.602 nan 8.150 nan 0.000 0.453 16 A N -0.677 122.047 122.820 -0.160 0.000 2.308 16 A HA 0.301 4.622 4.320 0.002 0.000 0.217 16 A C 1.900 179.522 177.584 0.064 0.000 1.216 16 A CA 1.068 53.170 52.037 0.107 0.000 0.864 16 A CB -0.383 18.669 19.000 0.088 0.000 0.902 16 A HN 0.831 nan 8.150 nan 0.000 0.499 17 S N -1.383 114.218 115.700 -0.165 0.000 2.577 17 S HA 0.074 4.545 4.470 0.002 0.000 0.219 17 S C 0.783 175.359 174.600 -0.040 0.000 0.962 17 S CA -0.108 58.044 58.200 -0.080 0.000 0.921 17 S CB -0.647 62.478 63.200 -0.125 0.000 0.789 17 S HN 0.419 nan 8.310 nan 0.000 0.497 18 Y N 1.099 121.280 120.300 -0.197 0.000 2.619 18 Y HA 0.207 4.758 4.550 0.002 0.000 0.308 18 Y C 0.880 176.588 175.900 -0.321 0.000 1.192 18 Y CA -0.672 57.194 58.100 -0.391 0.000 1.319 18 Y CB -1.021 36.814 38.460 -1.042 0.000 1.030 18 Y HN 0.450 nan 8.280 nan 0.000 0.517 19 Y N -1.220 119.053 120.300 -0.045 0.000 2.396 19 Y HA 0.005 4.556 4.550 0.002 0.000 0.292 19 Y C 2.357 178.276 175.900 0.032 0.000 1.128 19 Y CA 0.665 58.790 58.100 0.040 0.000 1.194 19 Y CB -0.125 38.343 38.460 0.013 0.000 1.124 19 Y HN 0.066 nan 8.280 nan 0.000 0.543 20 E N 0.420 120.713 120.200 0.154 0.000 2.107 20 E HA -0.105 4.246 4.350 0.002 0.000 0.191 20 E C 0.104 176.683 176.600 -0.035 0.000 0.982 20 E CA 0.559 56.991 56.400 0.053 0.000 0.809 20 E CB 0.062 29.779 29.700 0.030 0.000 0.756 20 E HN 0.327 nan 8.360 nan 0.000 0.459 21 D N -1.100 119.225 120.400 -0.124 0.000 2.314 21 D HA 0.222 4.863 4.640 0.002 0.000 0.252 21 D C 0.896 176.876 176.300 -0.534 0.000 1.295 21 D CA 1.166 54.976 54.000 -0.317 0.000 0.995 21 D CB 0.063 40.647 40.800 -0.359 0.000 1.125 21 D HN 0.332 nan 8.370 nan 0.000 0.537 22 G N -0.837 107.663 108.800 -0.500 0.000 2.527 22 G HA2 0.257 4.218 3.960 0.002 0.000 0.262 22 G HA3 0.257 4.218 3.960 0.002 0.000 0.262 22 G C -0.469 174.417 174.900 -0.022 0.000 1.153 22 G CA 0.708 45.663 45.100 -0.242 0.000 0.954 22 G HN 1.249 nan 8.290 nan 0.000 0.552 23 A N -0.531 122.308 122.820 0.031 0.000 2.601 23 A HA 0.680 5.001 4.320 0.002 0.000 0.291 23 A C -1.587 176.039 177.584 0.070 0.000 1.075 23 A CA 0.693 52.770 52.037 0.066 0.000 0.671 23 A CB 1.395 20.481 19.000 0.144 0.000 1.277 23 A HN 1.764 nan 8.150 nan 0.000 0.417 24 D N -0.169 120.250 120.400 0.032 0.000 2.634 24 D HA 0.373 5.014 4.640 0.002 0.000 0.318 24 D C -0.523 175.743 176.300 -0.056 0.000 1.226 24 D CA 0.012 54.023 54.000 0.019 0.000 0.899 24 D CB 0.763 41.567 40.800 0.008 0.000 1.025 24 D HN 0.391 nan 8.370 nan 0.000 0.501 25 D N -0.200 120.138 120.400 -0.105 0.000 2.368 25 D HA 0.129 4.770 4.640 0.002 0.000 0.218 25 D C -0.804 175.244 176.300 -0.420 0.000 1.112 25 D CA 0.155 53.859 54.000 -0.494 0.000 0.834 25 D CB 0.226 40.535 40.800 -0.818 0.000 0.953 25 D HN 0.323 nan 8.370 nan 0.000 0.505 33 A N 0.288 123.096 122.820 -0.019 0.000 2.218 33 A HA 0.327 4.648 4.320 0.002 0.000 0.209 33 A C 1.022 178.536 177.584 -0.117 0.000 1.168 33 A CA 0.761 52.783 52.037 -0.024 0.000 0.804 33 A CB 0.154 19.189 19.000 0.058 0.000 0.834 33 A HN 0.471 nan 8.150 nan 0.000 0.482 34 S N -0.442 115.146 115.700 -0.186 0.000 2.561 34 S HA 0.628 5.099 4.470 0.002 0.000 0.303 34 S C -1.007 173.339 174.600 -0.423 0.000 1.110 34 S CA -0.488 57.451 58.200 -0.434 0.000 1.034 34 S CB 1.591 64.544 63.200 -0.412 0.000 1.010 34 S HN 0.373 nan 8.310 nan 0.000 0.482 35 E N 3.059 122.933 120.200 -0.543 0.000 2.372 35 E HA 0.374 4.725 4.350 0.002 0.000 0.279 35 E C -1.591 174.795 176.600 -0.356 0.000 0.946 35 E CA -0.820 55.367 56.400 -0.355 0.000 0.769 35 E CB 1.221 30.805 29.700 -0.193 0.000 1.230 35 E HN 0.752 nan 8.360 nan 0.000 0.442 36 W N 1.862 123.068 121.300 -0.157 0.000 2.303 36 W HA 0.404 5.065 4.660 0.002 0.000 0.334 36 W C 0.219 176.693 176.519 -0.074 0.000 1.197 36 W CA -0.208 57.073 57.345 -0.107 0.000 1.262 36 W CB 1.296 30.730 29.460 -0.044 0.000 1.153 36 W HN 0.394 nan 8.180 nan 0.000 0.596 37 Q N 1.190 121.145 119.800 0.258 0.000 2.391 37 Q HA 0.563 4.904 4.340 0.002 0.000 0.279 37 Q C -0.579 175.500 176.000 0.131 0.000 1.028 37 Q CA -0.441 55.441 55.803 0.133 0.000 0.836 37 Q CB 2.241 31.014 28.738 0.058 0.000 1.414 37 Q HN 0.781 nan 8.270 nan 0.000 0.397 38 G N 1.915 110.767 108.800 0.088 0.000 2.465 38 G HA2 -0.104 3.857 3.960 0.002 0.000 0.681 38 G HA3 -0.104 3.857 3.960 0.002 0.000 0.681 38 G C -0.405 174.532 174.900 0.062 0.000 1.340 38 G CA -0.299 44.850 45.100 0.082 0.000 0.884 38 G HN 0.600 nan 8.290 nan 0.000 0.650 39 K N 0.326 120.758 120.400 0.053 0.000 2.103 39 K HA -0.003 4.318 4.320 0.002 0.000 0.204 39 K C 2.680 179.315 176.600 0.058 0.000 1.052 39 K CA 1.300 57.609 56.287 0.038 0.000 0.945 39 K CB -0.077 32.434 32.500 0.018 0.000 0.722 39 K HN 0.675 nan 8.250 nan 0.000 0.443 40 G N 1.362 110.221 108.800 0.098 0.000 2.432 40 G HA2 -0.243 3.718 3.960 0.002 0.000 0.219 40 G HA3 -0.243 3.718 3.960 0.002 0.000 0.219 40 G C 1.604 176.613 174.900 0.182 0.000 1.135 40 G CA 0.925 46.149 45.100 0.206 0.000 0.767 40 G HN 0.338 nan 8.290 nan 0.000 0.550 41 A N 0.457 123.319 122.820 0.070 0.000 1.897 41 A HA 0.073 4.394 4.320 0.002 0.000 0.215 41 A C 2.174 179.707 177.584 -0.085 0.000 1.181 41 A CA 1.595 53.588 52.037 -0.073 0.000 0.620 41 A CB -0.292 18.667 19.000 -0.070 0.000 0.821 41 A HN 0.286 nan 8.150 nan 0.000 0.443 42 E N -0.317 119.872 120.200 -0.017 0.000 2.118 42 E HA -0.236 4.115 4.350 0.002 0.000 0.195 42 E C 1.940 178.540 176.600 -0.000 0.000 0.992 42 E CA 1.551 57.943 56.400 -0.014 0.000 0.804 42 E CB -0.131 29.573 29.700 0.007 0.000 0.741 42 E HN 0.724 nan 8.360 nan 0.000 0.458 43 E N 0.441 120.668 120.200 0.045 0.000 2.085 43 E HA -0.118 4.233 4.350 0.002 0.000 0.194 43 E C 1.850 178.505 176.600 0.091 0.000 0.994 43 E CA 0.799 57.255 56.400 0.093 0.000 0.801 43 E CB 0.001 29.812 29.700 0.185 0.000 0.743 43 E HN 0.165 nan 8.360 nan 0.000 0.453 44 L N -1.299 119.948 121.223 0.041 0.000 2.591 44 L HA 0.243 4.584 4.340 0.002 0.000 0.228 44 L C 1.134 177.944 176.870 -0.100 0.000 1.133 44 L CA 0.291 55.105 54.840 -0.045 0.000 0.880 44 L CB 0.208 42.176 42.059 -0.152 0.000 1.033 44 L HN 0.375 nan 8.230 nan 0.000 0.450 45 G N 0.806 109.552 108.800 -0.090 0.000 2.149 45 G HA2 -0.256 3.705 3.960 0.002 0.000 0.235 45 G HA3 -0.256 3.705 3.960 0.002 0.000 0.235 45 G C -0.080 174.726 174.900 -0.157 0.000 1.018 45 G CA -0.280 44.765 45.100 -0.091 0.000 0.728 45 G HN 0.225 nan 8.290 nan 0.000 0.508 46 L N 1.459 122.512 121.223 -0.284 0.000 2.287 46 L HA 0.746 5.087 4.340 0.002 0.000 0.287 46 L C 0.500 177.183 176.870 -0.312 0.000 1.022 46 L CA -0.130 54.402 54.840 -0.514 0.000 0.814 46 L CB 1.879 43.190 42.059 -1.247 0.000 1.217 46 L HN 0.490 nan 8.230 nan 0.000 0.420 47 S N 1.357 117.031 115.700 -0.045 0.000 2.570 47 S HA 0.931 5.402 4.470 0.002 0.000 0.270 47 S C -0.143 174.629 174.600 0.288 0.000 1.149 47 S CA -0.126 58.160 58.200 0.144 0.000 0.837 47 S CB 1.984 65.222 63.200 0.063 0.000 1.124 47 S HN 1.193 nan 8.310 nan 0.000 0.465 48 G N 1.358 110.298 108.800 0.233 0.000 2.512 48 G HA2 -0.161 3.800 3.960 0.002 0.000 0.240 48 G HA3 -0.161 3.800 3.960 0.002 0.000 0.240 48 G C -0.322 174.649 174.900 0.119 0.000 1.246 48 G CA 0.053 45.245 45.100 0.153 0.000 0.919 48 G HN 1.174 nan 8.290 nan 0.000 0.577 49 E N -0.520 119.713 120.200 0.055 0.000 2.413 49 E HA 0.330 4.681 4.350 0.002 0.000 0.263 49 E C 0.454 176.962 176.600 -0.154 0.000 1.015 49 E CA -0.168 56.197 56.400 -0.057 0.000 0.916 49 E CB 0.569 30.276 29.700 0.012 0.000 0.947 49 E HN 0.480 nan 8.360 nan 0.000 0.440 50 V N 4.837 124.468 119.914 -0.473 0.000 2.415 50 V HA -0.035 4.086 4.120 0.002 0.000 0.267 50 V C 0.108 176.162 176.094 -0.066 0.000 1.042 50 V CA -0.039 61.801 62.300 -0.766 0.000 1.000 50 V CB 0.747 31.871 31.823 -1.165 0.000 1.015 50 V HN 0.687 nan 8.190 nan 0.000 0.478 51 D N 3.877 124.396 120.400 0.198 0.000 2.358 51 D HA 0.085 4.726 4.640 0.002 0.000 0.258 51 D C 1.508 177.986 176.300 0.297 0.000 1.223 51 D CA 0.541 54.694 54.000 0.255 0.000 0.886 51 D CB 1.241 42.213 40.800 0.287 0.000 1.120 51 D HN 0.619 nan 8.370 nan 0.000 0.482 52 S N 3.728 119.537 115.700 0.182 0.000 2.383 52 S HA -0.306 4.165 4.470 0.002 0.000 0.229 52 S C 1.817 176.527 174.600 0.183 0.000 1.030 52 S CA 1.175 59.439 58.200 0.107 0.000 1.002 52 S CB -0.260 62.671 63.200 -0.448 0.000 0.829 52 S HN 0.613 nan 8.310 nan 0.000 0.467 53 K N 1.241 121.718 120.400 0.129 0.000 2.026 53 K HA -0.052 4.269 4.320 0.002 0.000 0.208 53 K C 2.515 179.218 176.600 0.172 0.000 1.048 53 K CA 1.268 57.624 56.287 0.115 0.000 0.929 53 K CB -0.199 32.347 32.500 0.077 0.000 0.713 53 K HN 0.268 nan 8.250 nan 0.000 0.439 54 R N 0.039 120.686 120.500 0.244 0.000 2.092 54 R HA -0.057 4.284 4.340 0.002 0.000 0.231 54 R C 1.988 178.513 176.300 0.376 0.000 1.119 54 R CA 1.534 57.796 56.100 0.270 0.000 0.970 54 R CB -0.758 29.731 30.300 0.315 0.000 0.864 54 R HN 0.366 nan 8.270 nan 0.000 0.440 55 F N 0.587 120.732 119.950 0.325 0.000 2.126 55 F HA -0.237 4.291 4.527 0.002 0.000 0.299 55 F C 2.112 178.041 175.800 0.214 0.000 1.096 55 F CA 1.566 59.770 58.000 0.340 0.000 1.255 55 F CB -0.005 39.204 39.000 0.348 0.000 0.997 55 F HN -0.008 nan 8.300 nan 0.000 0.479 56 R N 0.280 120.852 120.500 0.119 0.000 2.081 56 R HA -0.153 4.188 4.340 0.002 0.000 0.235 56 R C 2.107 178.375 176.300 -0.054 0.000 1.131 56 R CA 1.806 57.878 56.100 -0.046 0.000 0.960 56 R CB -0.422 29.886 30.300 0.013 0.000 0.856 56 R HN 0.451 nan 8.270 nan 0.000 0.436 57 E N 0.542 120.749 120.200 0.011 0.000 2.110 57 E HA -0.171 4.180 4.350 0.002 0.000 0.193 57 E C 2.066 178.648 176.600 -0.029 0.000 0.988 57 E CA 0.926 57.323 56.400 -0.005 0.000 0.804 57 E CB -0.052 29.659 29.700 0.018 0.000 0.745 57 E HN 0.313 nan 8.360 nan 0.000 0.458 58 L N 0.619 121.837 121.223 -0.008 0.000 2.141 58 L HA -0.148 4.193 4.340 0.002 0.000 0.209 58 L C 2.399 179.224 176.870 -0.076 0.000 1.094 58 L CA 0.632 55.458 54.840 -0.024 0.000 0.763 58 L CB -0.238 41.867 42.059 0.078 0.000 0.908 58 L HN 0.153 nan 8.230 nan 0.000 0.437 59 L N -0.366 120.756 121.223 -0.168 0.000 2.201 59 L HA -0.139 4.202 4.340 0.002 0.000 0.212 59 L C 2.486 179.292 176.870 -0.108 0.000 1.105 59 L CA 0.890 55.614 54.840 -0.194 0.000 0.775 59 L CB -0.460 41.400 42.059 -0.332 0.000 0.913 59 L HN 0.225 nan 8.230 nan 0.000 0.440 60 A N -0.802 121.965 122.820 -0.088 0.000 2.251 60 A HA 0.340 4.661 4.320 0.002 0.000 0.209 60 A C 1.605 179.161 177.584 -0.047 0.000 1.187 60 A CA 0.658 52.659 52.037 -0.060 0.000 0.823 60 A CB -0.163 18.806 19.000 -0.052 0.000 0.846 60 A HN 0.469 nan 8.150 nan 0.000 0.486 61 G N -0.393 108.376 108.800 -0.051 0.000 2.130 61 G HA2 -0.222 3.739 3.960 0.002 0.000 0.216 61 G HA3 -0.222 3.739 3.960 0.002 0.000 0.216 61 G C -0.140 174.723 174.900 -0.062 0.000 0.999 61 G CA 0.163 45.234 45.100 -0.048 0.000 0.686 61 G HN 0.546 nan 8.290 nan 0.000 0.515 62 N N 0.364 119.024 118.700 -0.066 0.000 2.816 62 N HA 0.430 5.171 4.740 0.002 0.000 0.236 62 N C 1.285 176.736 175.510 -0.098 0.000 1.076 62 N CA -0.841 52.168 53.050 -0.067 0.000 0.902 62 N CB 0.385 38.846 38.487 -0.043 0.000 1.149 62 N HN 0.025 nan 8.380 nan 0.000 0.506 63 I N 1.857 122.333 120.570 -0.157 0.000 3.010 63 I HA 0.021 4.192 4.170 0.002 0.000 0.271 63 I C 1.690 177.707 176.117 -0.167 0.000 1.293 63 I CA 1.040 62.190 61.300 -0.249 0.000 1.452 63 I CB -0.841 36.880 38.000 -0.464 0.000 1.082 63 I HN 0.762 nan 8.210 nan 0.000 0.484 64 G N -0.275 108.469 108.800 -0.092 0.000 2.596 64 G HA2 -0.367 3.594 3.960 0.002 0.000 0.258 64 G HA3 -0.367 3.594 3.960 0.002 0.000 0.258 64 G C 0.906 175.786 174.900 -0.034 0.000 1.207 64 G CA 0.142 45.210 45.100 -0.054 0.000 0.954 64 G HN 0.147 nan 8.290 nan 0.000 0.551 65 E N 1.417 121.596 120.200 -0.034 0.000 2.867 65 E HA -0.363 3.988 4.350 0.002 0.000 0.301 65 E C 1.722 178.324 176.600 0.002 0.000 1.337 65 E CA 3.257 59.646 56.400 -0.018 0.000 0.890 65 E CB -1.191 28.493 29.700 -0.027 0.000 1.039 65 E HN 2.446 nan 8.360 nan 0.000 0.372 66 G N -1.177 107.636 108.800 0.022 0.000 2.234 66 G HA2 -0.176 3.785 3.960 0.002 0.000 0.153 66 G HA3 -0.176 3.785 3.960 0.002 0.000 0.153 66 G C -0.067 174.913 174.900 0.133 0.000 1.013 66 G CA 0.180 45.310 45.100 0.051 0.000 0.712 66 G HN 0.365 nan 8.290 nan 0.000 0.491 67 H N 1.098 120.158 119.070 -0.017 0.000 2.585 67 H HA 0.768 5.325 4.556 0.002 0.000 0.338 67 H C 1.107 176.427 175.328 -0.013 0.000 1.295 67 H CA -0.592 55.454 56.048 -0.004 0.000 1.356 67 H CB 0.860 30.628 29.762 0.010 0.000 1.736 67 H HN 0.413 nan 8.280 nan 0.000 0.629 68 R N 1.507 121.872 120.500 -0.224 0.000 2.679 68 R HA 0.156 4.497 4.340 0.002 0.000 0.269 68 R C -0.044 176.191 176.300 -0.108 0.000 1.076 68 R CA -0.325 55.672 56.100 -0.171 0.000 1.160 68 R CB 0.151 30.305 30.300 -0.243 0.000 1.054 68 R HN 0.470 nan 8.270 nan 0.000 0.507 72 S N -0.122 115.573 115.700 -0.008 0.000 2.474 72 S HA -0.041 4.430 4.470 0.002 0.000 0.235 72 S C 1.816 176.413 174.600 -0.005 0.000 0.997 72 S CA 0.852 59.045 58.200 -0.011 0.000 0.949 72 S CB 0.227 63.416 63.200 -0.018 0.000 0.766 72 S HN 0.379 nan 8.310 nan 0.000 0.517 73 A N 1.262 124.082 122.820 -0.001 0.000 2.239 73 A HA 0.228 4.549 4.320 0.002 0.000 0.209 73 A C 1.044 178.630 177.584 0.003 0.000 1.171 73 A CA 0.327 52.365 52.037 0.002 0.000 0.768 73 A CB -0.893 18.111 19.000 0.006 0.000 0.790 73 A HN 0.445 nan 8.150 nan 0.000 0.478 74 T N 1.790 116.346 114.554 0.003 0.000 2.853 74 T HA 0.191 4.542 4.350 0.002 0.000 0.298 74 T C 0.476 175.177 174.700 0.002 0.000 0.978 74 T CA 0.003 62.105 62.100 0.003 0.000 1.152 74 T CB 0.209 69.079 68.868 0.003 0.000 0.914 74 T HN 0.438 nan 8.240 nan 0.000 0.539 75 R N 2.672 123.174 120.500 0.003 0.000 2.590 75 R HA 0.035 4.376 4.340 0.002 0.000 0.274 75 R C 1.663 177.963 176.300 0.001 0.000 1.061 75 R CA -0.015 56.086 56.100 0.002 0.000 1.081 75 R CB 0.401 30.703 30.300 0.003 0.000 0.984 75 R HN 0.722 nan 8.270 nan 0.000 0.448 76 Q N 1.155 120.954 119.800 -0.000 0.000 2.364 76 Q HA -0.143 4.198 4.340 0.002 0.000 0.207 76 Q C 0.549 176.548 176.000 -0.000 0.000 0.970 76 Q CA 1.237 57.039 55.803 -0.001 0.000 0.888 76 Q CB 0.170 28.906 28.738 -0.002 0.000 0.951 76 Q HN 0.628 nan 8.270 nan 0.000 0.469 77 D N -1.059 119.342 120.400 0.001 0.000 2.328 77 D HA 0.042 4.683 4.640 0.002 0.000 0.221 77 D C 0.089 176.391 176.300 0.002 0.000 1.072 77 D CA 0.031 54.032 54.000 0.001 0.000 0.850 77 D CB 0.328 41.129 40.800 0.002 0.000 0.922 77 D HN -0.170 nan 8.370 nan 0.000 0.516 78 S N -0.738 114.964 115.700 0.002 0.000 2.677 78 S HA 0.460 4.931 4.470 0.002 0.000 0.304 78 S C -0.240 174.362 174.600 0.003 0.000 1.108 78 S CA -1.000 57.202 58.200 0.004 0.000 0.944 78 S CB 2.105 65.308 63.200 0.005 0.000 1.127 78 S HN -0.030 nan 8.310 nan 0.000 0.511 79 K N 1.576 121.979 120.400 0.005 0.000 2.143 79 K HA 0.257 4.578 4.320 0.002 0.000 0.272 79 K C -0.150 176.453 176.600 0.004 0.000 1.001 79 K CA -0.394 55.895 56.287 0.004 0.000 0.915 79 K CB 0.936 33.440 32.500 0.006 0.000 1.047 79 K HN 0.563 nan 8.250 nan 0.000 0.458 80 E N 3.299 123.500 120.200 0.001 0.000 2.316 80 E HA 0.035 4.386 4.350 0.002 0.000 0.275 80 E C -0.781 175.822 176.600 0.004 0.000 1.029 80 E CA -0.360 56.041 56.400 0.001 0.000 0.871 80 E CB 0.686 30.384 29.700 -0.005 0.000 1.022 80 E HN 0.320 nan 8.360 nan 0.000 0.418 81 R N 4.421 124.927 120.500 0.010 0.000 2.265 81 R HA 0.256 4.597 4.340 0.002 0.000 0.319 81 R C 0.952 177.261 176.300 0.015 0.000 1.006 81 R CA -0.133 55.977 56.100 0.016 0.000 0.880 81 R CB 0.801 31.116 30.300 0.024 0.000 1.077 81 R HN 0.652 nan 8.270 nan 0.000 0.454 82 I N -1.789 118.789 120.570 0.012 0.000 3.941 82 I HA 0.425 4.596 4.170 0.002 0.000 0.321 82 I C 0.611 176.743 176.117 0.025 0.000 1.284 82 I CA -0.017 61.284 61.300 0.001 0.000 1.226 82 I CB 0.764 38.746 38.000 -0.030 0.000 1.045 82 I HN 0.653 nan 8.210 nan 0.000 0.420 83 G N 1.568 110.400 108.800 0.053 0.000 2.325 83 G HA2 0.456 4.417 3.960 0.002 0.000 0.295 83 G HA3 0.456 4.417 3.960 0.002 0.000 0.295 83 G C -2.419 172.544 174.900 0.104 0.000 1.274 83 G CA -0.532 44.624 45.100 0.093 0.000 0.857 83 G HN 0.106 nan 8.290 nan 0.000 0.499 84 L N 0.752 122.055 121.223 0.134 0.000 2.482 84 L HA 0.669 5.010 4.340 0.002 0.000 0.269 84 L C -1.551 175.416 176.870 0.161 0.000 0.967 84 L CA -0.659 54.258 54.840 0.127 0.000 0.851 84 L CB 1.978 44.094 42.059 0.095 0.000 1.242 84 L HN 0.567 nan 8.230 nan 0.000 0.404 85 D N 5.133 125.635 120.400 0.170 0.000 2.280 85 D HA 0.348 4.989 4.640 0.002 0.000 0.243 85 D C -1.045 175.325 176.300 0.117 0.000 1.129 85 D CA 0.124 54.231 54.000 0.179 0.000 0.848 85 D CB 0.878 41.807 40.800 0.215 0.000 1.107 85 D HN 0.590 nan 8.370 nan 0.000 0.471 86 L N 3.774 125.047 121.223 0.084 0.000 2.294 86 L HA 0.313 4.654 4.340 0.002 0.000 0.283 86 L C 0.032 176.808 176.870 -0.157 0.000 1.015 86 L CA -0.561 54.239 54.840 -0.067 0.000 0.831 86 L CB 1.707 43.733 42.059 -0.056 0.000 1.217 86 L HN 0.261 nan 8.230 nan 0.000 0.420 87 T N 3.331 117.729 114.554 -0.260 0.000 2.743 87 T HA 0.463 4.814 4.350 0.002 0.000 0.292 87 T C -0.364 174.081 174.700 -0.425 0.000 0.972 87 T CA -0.220 61.729 62.100 -0.252 0.000 0.967 87 T CB 0.196 68.954 68.868 -0.184 0.000 0.926 87 T HN 0.064 nan 8.240 nan 0.000 0.459 88 F N 2.023 121.818 119.950 -0.257 0.000 2.410 88 F HA 0.487 5.015 4.527 0.001 0.000 0.349 88 F C 0.981 176.633 175.800 -0.246 0.000 1.117 88 F CA -0.659 57.097 58.000 -0.407 0.000 1.104 88 F CB 1.162 39.797 39.000 -0.608 0.000 1.122 88 F HN 0.358 nan 8.300 nan 0.000 0.483 89 S N 1.917 117.547 115.700 -0.116 0.000 2.502 89 S HA 0.793 5.264 4.470 0.002 0.000 0.304 89 S C -0.222 174.426 174.600 0.081 0.000 1.097 89 S CA -0.821 57.373 58.200 -0.011 0.000 1.045 89 S CB 1.647 64.791 63.200 -0.094 0.000 1.019 89 S HN 0.758 nan 8.310 nan 0.000 0.481 90 A N 3.690 126.572 122.820 0.105 0.000 2.287 90 A HA 0.741 5.062 4.320 0.002 0.000 0.273 90 A C -2.603 174.951 177.584 -0.050 0.000 1.091 90 A CA -1.542 50.561 52.037 0.109 0.000 0.817 90 A CB -0.556 18.471 19.000 0.045 0.000 1.069 90 A HN 0.516 nan 8.150 nan 0.000 0.492 91 P HA 0.171 nan 4.420 nan 0.000 0.272 91 P C 0.495 177.697 177.300 -0.163 0.000 1.223 91 P CA -0.294 62.681 63.100 -0.209 0.000 0.784 91 P CB 0.647 32.119 31.700 -0.380 0.000 0.923 92 K N 2.298 122.613 120.400 -0.141 0.000 2.044 92 K HA -0.201 4.120 4.320 0.002 0.000 0.210 92 K C 1.903 178.404 176.600 -0.164 0.000 1.049 92 K CA 2.514 58.720 56.287 -0.136 0.000 0.927 92 K CB -1.132 31.313 32.500 -0.091 0.000 0.713 92 K HN 0.493 nan 8.250 nan 0.000 0.443 93 S N -0.664 114.945 115.700 -0.152 0.000 2.400 93 S HA -0.128 4.343 4.470 0.002 0.000 0.232 93 S C 2.043 176.539 174.600 -0.173 0.000 1.025 93 S CA 1.453 59.557 58.200 -0.160 0.000 0.993 93 S CB -0.725 62.377 63.200 -0.163 0.000 0.808 93 S HN 0.078 nan 8.310 nan 0.000 0.478 94 V N 1.709 121.520 119.914 -0.171 0.000 2.453 94 V HA -0.091 4.030 4.120 0.002 0.000 0.247 94 V C 2.860 178.845 176.094 -0.182 0.000 1.048 94 V CA 1.916 64.116 62.300 -0.167 0.000 1.049 94 V CB -1.016 30.735 31.823 -0.121 0.000 0.672 94 V HN 0.554 nan 8.190 nan 0.000 0.457 95 S N 0.094 115.678 115.700 -0.195 0.000 2.368 95 S HA -0.131 4.340 4.470 0.002 0.000 0.224 95 S C 1.888 176.314 174.600 -0.290 0.000 1.029 95 S CA 1.216 59.278 58.200 -0.229 0.000 0.988 95 S CB -0.318 62.742 63.200 -0.235 0.000 0.838 95 S HN 0.315 nan 8.310 nan 0.000 0.462 96 L N 1.648 122.684 121.223 -0.311 0.000 1.989 96 L HA -0.102 4.239 4.340 0.002 0.000 0.211 96 L C 2.571 179.271 176.870 -0.284 0.000 1.071 96 L CA 1.757 56.393 54.840 -0.339 0.000 0.749 96 L CB -1.169 40.755 42.059 -0.224 0.000 0.890 96 L HN 0.246 nan 8.230 nan 0.000 0.431 97 Q N -0.986 118.694 119.800 -0.199 0.000 2.170 97 Q HA -0.110 4.231 4.340 0.002 0.000 0.203 97 Q C 2.099 177.955 176.000 -0.240 0.000 0.976 97 Q CA 1.792 57.452 55.803 -0.239 0.000 0.858 97 Q CB -0.144 28.494 28.738 -0.167 0.000 0.907 97 Q HN 0.487 nan 8.270 nan 0.000 0.433 98 A N -0.745 121.961 122.820 -0.191 0.000 1.903 98 A HA 0.054 4.375 4.320 0.002 0.000 0.213 98 A C 1.767 179.320 177.584 -0.053 0.000 1.185 98 A CA 0.971 52.937 52.037 -0.118 0.000 0.628 98 A CB -0.183 18.742 19.000 -0.125 0.000 0.830 98 A HN 0.396 nan 8.150 nan 0.000 0.446 99 L N -1.183 119.979 121.223 -0.102 0.000 2.515 99 L HA 0.094 4.435 4.340 0.002 0.000 0.223 99 L C 1.863 178.749 176.870 0.028 0.000 1.079 99 L CA 0.112 54.961 54.840 0.014 0.000 0.857 99 L CB 0.274 42.314 42.059 -0.033 0.000 1.050 99 L HN 0.177 nan 8.230 nan 0.000 0.476 100 V N -0.336 119.477 119.914 -0.169 0.000 2.627 100 V HA 0.130 4.251 4.120 0.002 0.000 0.239 100 V C 2.502 178.422 176.094 -0.290 0.000 1.077 100 V CA 1.320 63.547 62.300 -0.123 0.000 1.103 100 V CB -0.095 31.619 31.823 -0.181 0.000 0.802 100 V HN 0.304 nan 8.190 nan 0.000 0.482 101 A N -0.035 122.373 122.820 -0.688 0.000 2.014 101 A HA 0.330 4.651 4.320 0.002 0.000 0.218 101 A C 1.833 179.265 177.584 -0.253 0.000 1.163 101 A CA 1.288 52.910 52.037 -0.692 0.000 0.652 101 A CB -0.618 17.762 19.000 -1.033 0.000 0.808 101 A HN 1.448 nan 8.150 nan 0.000 0.449 102 G N -0.104 108.599 108.800 -0.161 0.000 2.325 102 G HA2 -0.147 3.814 3.960 0.002 0.000 0.248 102 G HA3 -0.147 3.814 3.960 0.002 0.000 0.248 102 G C -0.447 174.467 174.900 0.024 0.000 1.108 102 G CA 0.235 45.326 45.100 -0.016 0.000 0.881 102 G HN 0.543 nan 8.290 nan 0.000 0.494 103 D N 0.307 120.711 120.400 0.006 0.000 2.467 103 D HA 0.647 5.288 4.640 0.002 0.000 0.220 103 D C 1.424 177.742 176.300 0.030 0.000 1.103 103 D CA 0.286 54.308 54.000 0.037 0.000 0.886 103 D CB 0.657 41.493 40.800 0.060 0.000 1.025 103 D HN 0.450 nan 8.370 nan 0.000 0.514 104 A N 4.182 127.036 122.820 0.056 0.000 2.070 104 A HA -0.154 4.167 4.320 0.002 0.000 0.220 104 A C 1.740 179.290 177.584 -0.057 0.000 1.159 104 A CA 1.001 53.032 52.037 -0.010 0.000 0.656 104 A CB -0.149 18.898 19.000 0.079 0.000 0.800 104 A HN 0.495 nan 8.150 nan 0.000 0.453 105 E N -0.054 120.143 120.200 -0.004 0.000 2.347 105 E HA -0.047 4.304 4.350 0.002 0.000 0.196 105 E C 1.698 178.297 176.600 -0.002 0.000 1.008 105 E CA 0.558 56.958 56.400 -0.001 0.000 0.852 105 E CB -0.341 29.375 29.700 0.027 0.000 0.783 105 E HN 0.765 nan 8.360 nan 0.000 0.505 106 I N 0.483 121.048 120.570 -0.008 0.000 2.617 106 I HA -0.158 4.013 4.170 0.002 0.000 0.256 106 I C 1.892 177.980 176.117 -0.049 0.000 1.167 106 I CA 0.295 61.584 61.300 -0.019 0.000 1.469 106 I CB -0.045 37.925 38.000 -0.049 0.000 1.098 106 I HN 0.040 nan 8.210 nan 0.000 0.436 107 I N 1.109 121.606 120.570 -0.122 0.000 2.252 107 I HA -0.268 3.903 4.170 0.002 0.000 0.245 107 I C 2.491 178.563 176.117 -0.076 0.000 1.102 107 I CA 1.579 62.777 61.300 -0.171 0.000 1.385 107 I CB -1.036 36.713 38.000 -0.419 0.000 1.064 107 I HN 0.193 nan 8.210 nan 0.000 0.414 108 K N 1.133 121.484 120.400 -0.082 0.000 2.097 108 K HA -0.087 4.234 4.320 0.002 0.000 0.206 108 K C 2.190 178.774 176.600 -0.026 0.000 1.049 108 K CA 1.408 57.663 56.287 -0.053 0.000 0.933 108 K CB -0.107 32.365 32.500 -0.047 0.000 0.717 108 K HN 0.254 nan 8.250 nan 0.000 0.442 109 A N -0.074 122.742 122.820 -0.007 0.000 1.933 109 A HA -0.231 4.090 4.320 0.002 0.000 0.218 109 A C 2.000 179.589 177.584 0.007 0.000 1.175 109 A CA 2.045 54.082 52.037 0.000 0.000 0.628 109 A CB -0.895 18.113 19.000 0.014 0.000 0.814 109 A HN 0.622 nan 8.150 nan 0.000 0.444 110 H N -0.011 119.029 119.070 -0.050 0.000 2.326 110 H HA -0.095 4.462 4.556 0.002 0.000 0.301 110 H C 1.510 176.827 175.328 -0.018 0.000 1.081 110 H CA 1.866 57.910 56.048 -0.005 0.000 1.334 110 H CB -0.125 29.639 29.762 0.004 0.000 1.385 110 H HN 0.366 nan 8.280 nan 0.000 0.504 111 D N 0.205 120.549 120.400 -0.093 0.000 2.123 111 D HA -0.127 4.514 4.640 0.002 0.000 0.196 111 D C 2.323 178.510 176.300 -0.188 0.000 0.992 111 D CA 1.096 54.989 54.000 -0.179 0.000 0.833 111 D CB -0.203 40.543 40.800 -0.090 0.000 0.954 111 D HN 0.421 nan 8.370 nan 0.000 0.455 112 R N 0.604 121.031 120.500 -0.122 0.000 2.073 112 R HA -0.024 4.317 4.340 0.002 0.000 0.234 112 R C 2.352 178.579 176.300 -0.122 0.000 1.134 112 R CA 1.260 57.301 56.100 -0.099 0.000 0.952 112 R CB -0.319 29.949 30.300 -0.054 0.000 0.850 112 R HN 0.104 nan 8.270 nan 0.000 0.433 113 A N 0.684 123.421 122.820 -0.138 0.000 1.908 113 A HA -0.143 4.178 4.320 0.002 0.000 0.218 113 A C 2.363 179.866 177.584 -0.135 0.000 1.181 113 A CA 1.595 53.551 52.037 -0.135 0.000 0.627 113 A CB -0.613 18.232 19.000 -0.260 0.000 0.818 113 A HN 0.130 nan 8.150 nan 0.000 0.445 114 V N -0.236 119.496 119.914 -0.305 0.000 2.295 114 V HA -0.240 3.881 4.120 0.002 0.000 0.246 114 V C 3.068 178.895 176.094 -0.446 0.000 1.049 114 V CA 1.963 63.868 62.300 -0.659 0.000 1.024 114 V CB -1.283 30.040 31.823 -0.834 0.000 0.648 114 V HN 0.626 nan 8.190 nan 0.000 0.447 115 A N -0.063 122.592 122.820 -0.275 0.000 1.908 115 A HA -0.241 4.080 4.320 0.002 0.000 0.218 115 A C 2.368 179.891 177.584 -0.102 0.000 1.181 115 A CA 1.960 53.900 52.037 -0.163 0.000 0.627 115 A CB -0.490 18.440 19.000 -0.117 0.000 0.818 115 A HN 0.523 nan 8.150 nan 0.000 0.445 116 R N -1.122 119.325 120.500 -0.089 0.000 2.090 116 R HA -0.051 4.290 4.340 0.002 0.000 0.228 116 R C 2.207 178.499 176.300 -0.012 0.000 1.110 116 R CA 1.660 57.735 56.100 -0.042 0.000 0.973 116 R CB -0.565 29.713 30.300 -0.037 0.000 0.869 116 R HN 0.519 nan 8.270 nan 0.000 0.440 117 T N 1.486 116.029 114.554 -0.019 0.000 2.777 117 T HA -0.053 4.298 4.350 0.002 0.000 0.266 117 T C 1.793 176.550 174.700 0.095 0.000 1.040 117 T CA 0.909 63.052 62.100 0.072 0.000 1.141 117 T CB -0.077 68.895 68.868 0.174 0.000 0.868 117 T HN 0.126 nan 8.240 nan 0.000 0.444 118 L N 0.668 121.909 121.223 0.030 0.000 2.191 118 L HA -0.066 4.275 4.340 0.002 0.000 0.212 118 L C 2.649 179.559 176.870 0.066 0.000 1.103 118 L CA 1.190 56.073 54.840 0.072 0.000 0.769 118 L CB -0.502 41.569 42.059 0.021 0.000 0.908 118 L HN 0.339 nan 8.230 nan 0.000 0.438 119 E N -0.294 119.930 120.200 0.040 0.000 2.106 119 E HA -0.232 4.119 4.350 0.002 0.000 0.192 119 E C 2.151 178.785 176.600 0.058 0.000 0.984 119 E CA 0.914 57.338 56.400 0.040 0.000 0.806 119 E CB 0.033 29.746 29.700 0.022 0.000 0.750 119 E HN 0.564 nan 8.360 nan 0.000 0.458 120 Q N -0.353 119.493 119.800 0.077 0.000 2.311 120 Q HA 0.003 4.344 4.340 0.002 0.000 0.203 120 Q C 2.008 178.075 176.000 0.111 0.000 0.954 120 Q CA 0.785 56.649 55.803 0.101 0.000 0.885 120 Q CB 0.175 28.995 28.738 0.137 0.000 0.963 120 Q HN 0.180 nan 8.270 nan 0.000 0.471 121 A N 0.994 123.885 122.820 0.118 0.000 1.970 121 A HA -0.186 4.135 4.320 0.002 0.000 0.216 121 A C 1.846 179.482 177.584 0.086 0.000 1.170 121 A CA 1.192 53.298 52.037 0.115 0.000 0.645 121 A CB -0.260 18.824 19.000 0.140 0.000 0.816 121 A HN 0.367 nan 8.150 nan 0.000 0.447 122 E N 0.143 120.391 120.200 0.079 0.000 2.106 122 E HA -0.091 4.260 4.350 0.002 0.000 0.192 122 E C 1.970 178.598 176.600 0.046 0.000 0.984 122 E CA 0.896 57.335 56.400 0.064 0.000 0.806 122 E CB -0.239 29.497 29.700 0.059 0.000 0.750 122 E HN 0.518 nan 8.360 nan 0.000 0.458 123 A N 0.788 123.635 122.820 0.045 0.000 2.125 123 A HA -0.120 4.201 4.320 0.002 0.000 0.219 123 A C 1.898 179.497 177.584 0.024 0.000 1.156 123 A CA 1.036 53.091 52.037 0.030 0.000 0.671 123 A CB -0.294 18.726 19.000 0.034 0.000 0.794 123 A HN 0.155 nan 8.150 nan 0.000 0.459 124 R N -0.595 119.925 120.500 0.034 0.000 2.359 124 R HA 0.331 4.672 4.340 0.002 0.000 0.231 124 R C 0.483 176.796 176.300 0.022 0.000 0.913 124 R CA 0.293 56.407 56.100 0.023 0.000 1.075 124 R CB 0.156 30.473 30.300 0.029 0.000 1.087 124 R HN 0.395 nan 8.270 nan 0.000 0.515 125 A N 1.558 124.394 122.820 0.027 0.000 2.488 125 A HA 0.130 4.451 4.320 0.002 0.000 0.249 125 A C -0.106 177.486 177.584 0.013 0.000 1.083 125 A CA 0.351 52.405 52.037 0.028 0.000 0.768 125 A CB 0.304 19.326 19.000 0.036 0.000 1.017 125 A HN 0.215 nan 8.150 nan 0.000 0.496 126 Q N -0.107 119.701 119.800 0.013 0.000 2.544 126 Q HA 0.773 5.114 4.340 0.002 0.000 0.291 126 Q C -0.782 175.223 176.000 0.008 0.000 1.068 126 Q CA -0.800 55.005 55.803 0.004 0.000 0.785 126 Q CB 2.541 31.279 28.738 0.001 0.000 1.481 126 Q HN 1.066 nan 8.270 nan 0.000 0.430 127 A N 0.724 123.545 122.820 0.001 0.000 2.609 127 A HA 0.744 5.065 4.320 0.002 0.000 0.291 127 A C -1.456 176.129 177.584 0.002 0.000 1.096 127 A CA -0.693 51.348 52.037 0.006 0.000 0.684 127 A CB 1.691 20.692 19.000 0.001 0.000 1.282 127 A HN 0.623 nan 8.150 nan 0.000 0.412 128 R N -0.122 120.382 120.500 0.007 0.000 2.758 128 R HA 0.736 5.077 4.340 0.002 0.000 0.265 128 R C -0.763 175.539 176.300 0.003 0.000 1.016 128 R CA -0.571 55.531 56.100 0.004 0.000 1.040 128 R CB 1.683 31.987 30.300 0.007 0.000 1.152 128 R HN 0.792 nan 8.270 nan 0.000 0.503 129 Q N 1.274 121.074 119.800 0.001 0.000 2.327 129 Q HA 0.219 4.560 4.340 0.002 0.000 0.265 129 Q C -1.876 174.124 176.000 0.001 0.000 0.993 129 Q CA -0.641 55.163 55.803 0.001 0.000 0.885 129 Q CB 1.946 30.682 28.738 -0.004 0.000 1.379 129 Q HN 0.414 nan 8.270 nan 0.000 0.408 130 K N 4.582 124.984 120.400 0.003 0.000 2.221 130 K HA 0.631 4.952 4.320 0.002 0.000 0.258 130 K C -1.313 175.288 176.600 0.002 0.000 0.944 130 K CA -0.595 55.694 56.287 0.003 0.000 0.823 130 K CB 1.045 33.547 32.500 0.004 0.000 1.113 130 K HN 0.664 nan 8.250 nan 0.000 0.431 131 I N 4.007 124.578 120.570 0.001 0.000 2.500 131 I HA 0.098 4.269 4.170 0.002 0.000 0.286 131 I C -0.478 175.640 176.117 0.001 0.000 1.063 131 I CA -0.509 60.792 61.300 0.001 0.000 1.062 131 I CB 1.914 39.914 38.000 -0.001 0.000 1.223 131 I HN 0.838 nan 8.210 nan 0.000 0.435 132 Q N 4.409 124.210 119.800 0.002 0.000 2.439 132 Q HA -0.269 4.072 4.340 0.002 0.000 0.325 132 Q C 1.135 177.136 176.000 0.001 0.000 1.372 132 Q CA 1.035 56.839 55.803 0.001 0.000 0.909 132 Q CB -0.837 27.902 28.738 0.001 0.000 1.167 132 Q HN 1.229 nan 8.270 nan 0.000 0.418 133 G N -0.316 108.485 108.800 0.002 0.000 2.267 133 G HA2 -0.382 3.579 3.960 0.002 0.000 0.257 133 G HA3 -0.382 3.579 3.960 0.002 0.000 0.257 133 G C 0.093 174.994 174.900 0.001 0.000 0.998 133 G CA 0.495 45.596 45.100 0.001 0.000 0.620 133 G HN 0.372 nan 8.290 nan 0.000 0.529 134 K N 1.503 121.903 120.400 0.000 0.000 2.211 134 K HA 0.545 4.866 4.320 0.002 0.000 0.275 134 K C -0.416 176.183 176.600 -0.000 0.000 1.024 134 K CA -0.153 56.134 56.287 -0.000 0.000 0.887 134 K CB 0.606 33.105 32.500 -0.001 0.000 1.084 134 K HN 0.075 nan 8.250 nan 0.000 0.463 135 T N 4.182 118.736 114.554 -0.000 0.000 2.799 135 T HA 0.360 4.711 4.350 0.002 0.000 0.286 135 T C -0.387 174.312 174.700 -0.002 0.000 0.973 135 T CA -0.454 61.646 62.100 -0.000 0.000 1.035 135 T CB 0.879 69.748 68.868 0.001 0.000 0.932 135 T HN 0.524 nan 8.240 nan 0.000 0.469 136 R N 1.916 122.415 120.500 -0.003 0.000 2.750 136 R HA 0.619 4.960 4.340 0.002 0.000 0.281 136 R C -0.800 175.497 176.300 -0.005 0.000 0.972 136 R CA -0.720 55.377 56.100 -0.005 0.000 0.912 136 R CB 1.674 31.971 30.300 -0.006 0.000 1.187 136 R HN 0.557 nan 8.270 nan 0.000 0.464 137 I N 1.652 122.218 120.570 -0.006 0.000 2.321 137 I HA 0.250 4.421 4.170 0.002 0.000 0.291 137 I C -0.095 176.016 176.117 -0.010 0.000 0.998 137 I CA -0.265 61.031 61.300 -0.007 0.000 1.227 137 I CB 1.592 39.589 38.000 -0.006 0.000 1.368 137 I HN 0.514 nan 8.210 nan 0.000 0.466 138 E N 4.984 125.177 120.200 -0.012 0.000 2.171 138 E HA 0.329 4.680 4.350 0.002 0.000 0.271 138 E C -1.033 175.556 176.600 -0.017 0.000 0.916 138 E CA -0.601 55.789 56.400 -0.017 0.000 0.774 138 E CB 1.506 31.193 29.700 -0.022 0.000 1.128 138 E HN 0.463 nan 8.360 nan 0.000 0.403 139 T N 3.985 118.529 114.554 -0.018 0.000 2.727 139 T HA 0.061 4.412 4.350 0.002 0.000 0.295 139 T C 0.833 175.519 174.700 -0.023 0.000 0.915 139 T CA -0.046 62.045 62.100 -0.016 0.000 1.066 139 T CB 1.005 69.865 68.868 -0.014 0.000 0.891 139 T HN 0.482 nan 8.240 nan 0.000 0.516 140 T N 3.054 117.593 114.554 -0.024 0.000 2.937 140 T HA 0.193 4.544 4.350 0.002 0.000 0.260 140 T C 1.865 176.542 174.700 -0.037 0.000 1.051 140 T CA 1.208 63.284 62.100 -0.040 0.000 1.141 140 T CB -0.448 68.395 68.868 -0.041 0.000 0.879 140 T HN 0.963 nan 8.240 nan 0.000 0.459 141 G N 2.354 111.144 108.800 -0.016 0.000 2.168 141 G HA2 -0.291 3.670 3.960 0.002 0.000 0.263 141 G HA3 -0.291 3.670 3.960 0.002 0.000 0.263 141 G C -0.052 174.847 174.900 -0.003 0.000 0.977 141 G CA 0.621 45.716 45.100 -0.008 0.000 0.659 141 G HN 0.817 nan 8.290 nan 0.000 0.533 142 N N -1.189 117.508 118.700 -0.005 0.000 2.235 142 N HA 0.776 5.517 4.740 0.002 0.000 0.293 142 N C -0.739 174.807 175.510 0.059 0.000 1.083 142 N CA -1.151 51.907 53.050 0.013 0.000 0.801 142 N CB 1.926 40.396 38.487 -0.028 0.000 1.559 142 N HN 0.212 nan 8.380 nan 0.000 0.472 143 L N 0.574 121.855 121.223 0.097 0.000 2.359 143 L HA 0.687 5.028 4.340 0.002 0.000 0.256 143 L C -1.108 175.867 176.870 0.175 0.000 1.026 143 L CA -1.413 53.513 54.840 0.144 0.000 0.828 143 L CB 2.499 44.635 42.059 0.129 0.000 1.406 143 L HN 0.374 nan 8.230 nan 0.000 0.413 144 V N 2.784 122.823 119.914 0.209 0.000 2.350 144 V HA 0.503 4.624 4.120 0.002 0.000 0.285 144 V C -0.353 175.911 176.094 0.283 0.000 1.014 144 V CA -0.218 62.212 62.300 0.216 0.000 0.831 144 V CB 1.467 33.400 31.823 0.183 0.000 1.000 144 V HN 0.421 nan 8.190 nan 0.000 0.433 145 I N 3.627 124.387 120.570 0.316 0.000 2.498 145 I HA 0.683 4.854 4.170 0.002 0.000 0.290 145 I C 0.585 176.892 176.117 0.316 0.000 1.032 145 I CA -0.615 60.868 61.300 0.305 0.000 1.073 145 I CB 2.215 40.327 38.000 0.186 0.000 1.251 145 I HN 0.643 nan 8.210 nan 0.000 0.426 146 G N 5.010 113.927 108.800 0.195 0.000 2.384 146 G HA2 0.512 4.473 3.960 0.002 0.000 0.316 146 G HA3 0.512 4.473 3.960 0.002 0.000 0.316 146 G C -0.667 173.914 174.900 -0.531 0.000 1.160 146 G CA -0.579 44.326 45.100 -0.325 0.000 0.936 146 G HN 0.527 nan 8.290 nan 0.000 0.455 147 K N 1.963 121.901 120.400 -0.770 0.000 2.213 147 K HA 0.442 4.763 4.320 0.002 0.000 0.270 147 K C -1.344 174.680 176.600 -0.960 0.000 1.002 147 K CA -0.373 55.546 56.287 -0.613 0.000 0.868 147 K CB 1.803 34.097 32.500 -0.344 0.000 1.093 147 K HN 0.389 nan 8.250 nan 0.000 0.454 148 F N 1.977 121.746 119.950 -0.300 0.000 2.445 148 F HA 0.361 4.889 4.527 0.002 0.000 0.348 148 F C 0.348 175.930 175.800 -0.363 0.000 1.125 148 F CA -0.893 56.902 58.000 -0.342 0.000 0.983 148 F CB 1.432 40.194 39.000 -0.397 0.000 1.198 148 F HN 0.275 nan 8.300 nan 0.000 0.436 149 R N 3.455 123.892 120.500 -0.105 0.000 2.308 149 R HA 0.433 4.774 4.340 0.002 0.000 0.305 149 R C -0.929 175.379 176.300 0.012 0.000 1.053 149 R CA -0.273 55.758 56.100 -0.115 0.000 0.957 149 R CB 0.595 30.865 30.300 -0.050 0.000 1.022 149 R HN 0.795 nan 8.270 nan 0.000 0.461 150 H N 1.581 120.454 119.070 -0.328 0.000 2.771 150 H HA 0.222 4.779 4.556 0.002 0.000 0.367 150 H C -0.122 175.025 175.328 -0.301 0.000 1.172 150 H CA -0.895 54.942 56.048 -0.351 0.000 1.186 150 H CB 2.319 31.741 29.762 -0.568 0.000 1.790 150 H HN 0.642 nan 8.280 nan 0.000 0.556 151 E N 0.186 120.417 120.200 0.052 0.000 2.606 151 E HA 0.068 4.419 4.350 0.002 0.000 0.224 151 E C -0.333 176.379 176.600 0.187 0.000 0.930 151 E CA 0.067 56.530 56.400 0.105 0.000 1.125 151 E CB 1.280 31.085 29.700 0.176 0.000 1.123 151 E HN 0.575 nan 8.360 nan 0.000 0.522 152 T N -0.970 113.725 114.554 0.235 0.000 2.916 152 T HA 0.516 4.867 4.350 0.002 0.000 0.292 152 T C 0.161 175.009 174.700 0.246 0.000 1.055 152 T CA -0.786 61.469 62.100 0.259 0.000 1.009 152 T CB 1.997 71.032 68.868 0.277 0.000 1.118 152 T HN -0.013 nan 8.240 nan 0.000 0.497 153 S N 0.933 116.737 115.700 0.172 0.000 2.713 153 S HA 0.419 4.890 4.470 0.002 0.000 0.277 153 S C 1.236 175.899 174.600 0.105 0.000 1.168 153 S CA -0.727 57.537 58.200 0.106 0.000 0.994 153 S CB 1.202 64.434 63.200 0.054 0.000 1.054 153 S HN 0.854 nan 8.310 nan 0.000 0.555 154 R N 0.405 120.943 120.500 0.065 0.000 2.193 154 R HA 0.043 4.384 4.340 0.002 0.000 0.229 154 R C 1.161 177.497 176.300 0.059 0.000 1.110 154 R CA 1.512 57.645 56.100 0.055 0.000 0.988 154 R CB -0.487 29.828 30.300 0.025 0.000 0.871 154 R HN 0.712 nan 8.270 nan 0.000 0.458 155 E N 0.468 120.709 120.200 0.069 0.000 2.465 155 E HA 0.115 4.466 4.350 0.002 0.000 0.195 155 E C -0.223 176.455 176.600 0.130 0.000 1.028 155 E CA -0.115 56.331 56.400 0.078 0.000 0.899 155 E CB 0.472 30.208 29.700 0.061 0.000 1.032 155 E HN 0.123 nan 8.360 nan 0.000 0.468 156 R N 0.990 121.588 120.500 0.164 0.000 3.776 156 R HA -0.125 4.216 4.340 0.002 0.000 0.312 156 R C -0.419 176.148 176.300 0.445 0.000 1.181 156 R CA 0.495 56.755 56.100 0.266 0.000 0.836 156 R CB -2.408 28.017 30.300 0.208 0.000 1.324 156 R HN 0.216 nan 8.270 nan 0.000 0.501 157 D N 0.653 121.226 120.400 0.288 0.000 2.348 157 D HA 0.313 4.954 4.640 0.002 0.000 0.249 157 D C -2.145 174.126 176.300 -0.048 0.000 1.110 157 D CA -1.693 52.423 54.000 0.193 0.000 0.967 157 D CB 0.746 41.621 40.800 0.125 0.000 1.139 157 D HN -0.132 nan 8.370 nan 0.000 0.466 158 P HA 0.132 nan 4.420 nan 0.000 0.271 158 P C -0.734 176.394 177.300 -0.288 0.000 1.220 158 P CA 0.178 62.832 63.100 -0.744 0.000 0.768 158 P CB 0.483 31.495 31.700 -1.146 0.000 0.848 159 Q N 3.297 123.030 119.800 -0.113 0.000 3.660 159 Q HA 0.297 4.638 4.340 0.002 0.000 0.194 159 Q C -1.812 174.246 176.000 0.097 0.000 0.872 159 Q CA -0.454 55.344 55.803 -0.008 0.000 0.756 159 Q CB -0.206 28.564 28.738 0.053 0.000 1.443 159 Q HN 0.191 nan 8.270 nan 0.000 0.460 160 L N 5.606 126.797 121.223 -0.053 0.000 2.500 160 L HA 0.386 4.727 4.340 0.002 0.000 0.272 160 L C -0.828 175.966 176.870 -0.127 0.000 1.149 160 L CA 0.873 55.618 54.840 -0.158 0.000 0.897 160 L CB -0.095 41.781 42.059 -0.305 0.000 1.178 160 L HN 0.703 nan 8.230 nan 0.000 0.473 161 H N 1.586 120.521 119.070 -0.226 0.000 3.017 161 H HA 0.582 5.139 4.556 0.002 0.000 0.346 161 H C -1.393 173.864 175.328 -0.119 0.000 1.286 161 H CA -0.937 55.011 56.048 -0.166 0.000 1.120 161 H CB 1.310 30.957 29.762 -0.192 0.000 1.860 161 H HN 0.381 nan 8.280 nan 0.000 0.542 162 T N 1.965 116.526 114.554 0.012 0.000 2.881 162 T HA 0.229 4.580 4.350 0.002 0.000 0.290 162 T C -0.770 173.839 174.700 -0.152 0.000 1.000 162 T CA -0.689 61.351 62.100 -0.100 0.000 0.978 162 T CB 0.895 69.782 68.868 0.032 0.000 0.997 162 T HN 0.484 nan 8.240 nan 0.000 0.443 163 H N 1.948 120.922 119.070 -0.161 0.000 2.761 163 H HA 0.493 5.050 4.556 0.002 0.000 0.284 163 H C -0.060 175.242 175.328 -0.043 0.000 1.105 163 H CA -0.433 55.501 56.048 -0.189 0.000 1.352 163 H CB 0.874 30.252 29.762 -0.641 0.000 1.423 163 H HN 0.698 nan 8.280 nan 0.000 0.464 164 A N 4.911 127.833 122.820 0.169 0.000 2.366 164 A HA 0.315 4.636 4.320 0.002 0.000 0.322 164 A C 0.205 177.918 177.584 0.214 0.000 1.397 164 A CA -0.625 51.516 52.037 0.173 0.000 0.984 164 A CB -0.021 19.140 19.000 0.268 0.000 1.149 164 A HN 0.458 nan 8.150 nan 0.000 0.540 165 V N 5.386 125.463 119.914 0.272 0.000 2.339 165 V HA 0.145 4.266 4.120 0.002 0.000 0.261 165 V C 0.188 176.486 176.094 0.340 0.000 1.058 165 V CA 0.079 62.600 62.300 0.369 0.000 0.897 165 V CB 0.177 32.377 31.823 0.628 0.000 1.052 165 V HN 0.713 nan 8.190 nan 0.000 0.480 166 I N 6.240 126.966 120.570 0.260 0.000 2.337 166 I HA 0.224 4.395 4.170 0.002 0.000 0.291 166 I C 0.098 176.347 176.117 0.219 0.000 1.046 166 I CA -0.157 61.280 61.300 0.228 0.000 1.324 166 I CB 0.870 38.974 38.000 0.173 0.000 1.409 166 I HN 0.406 nan 8.210 nan 0.000 0.494 167 L N 6.729 128.094 121.223 0.237 0.000 2.439 167 L HA 0.183 4.524 4.340 0.002 0.000 0.269 167 L C 0.826 177.781 176.870 0.141 0.000 1.179 167 L CA 0.276 55.225 54.840 0.181 0.000 0.828 167 L CB 0.136 42.309 42.059 0.189 0.000 1.106 167 L HN 0.636 nan 8.230 nan 0.000 0.467 171 K N 3.491 123.502 120.400 -0.648 0.000 2.211 171 K HA 0.542 4.863 4.320 0.002 0.000 0.275 171 K C 0.457 176.808 176.600 -0.415 0.000 1.024 171 K CA -0.717 55.038 56.287 -0.887 0.000 0.887 171 K CB 0.648 32.328 32.500 -1.366 0.000 1.084 171 K HN 0.498 nan 8.250 nan 0.000 0.463 172 R N 1.365 121.691 120.500 -0.291 0.000 2.574 172 R HA 0.121 4.462 4.340 0.002 0.000 0.266 172 R C 1.291 177.499 176.300 -0.153 0.000 1.157 172 R CA -0.522 55.478 56.100 -0.165 0.000 1.187 172 R CB 0.434 30.674 30.300 -0.100 0.000 1.179 172 R HN 0.621 nan 8.270 nan 0.000 0.600 173 S N 1.271 116.911 115.700 -0.100 0.000 2.382 173 S HA -0.145 4.326 4.470 0.002 0.000 0.228 173 S C 1.137 175.692 174.600 -0.075 0.000 1.027 173 S CA 1.851 60.002 58.200 -0.081 0.000 0.991 173 S CB -0.289 62.878 63.200 -0.055 0.000 0.823 173 S HN 0.706 nan 8.310 nan 0.000 0.469 174 D N 0.036 120.396 120.400 -0.068 0.000 2.363 174 D HA 0.166 4.807 4.640 0.002 0.000 0.226 174 D C 1.236 177.499 176.300 -0.062 0.000 1.020 174 D CA 0.818 54.787 54.000 -0.052 0.000 0.892 174 D CB -0.657 40.124 40.800 -0.032 0.000 0.900 174 D HN 0.417 nan 8.370 nan 0.000 0.531 175 G N -0.459 108.278 108.800 -0.106 0.000 2.176 175 G HA2 -0.270 3.691 3.960 0.002 0.000 0.253 175 G HA3 -0.270 3.691 3.960 0.002 0.000 0.253 175 G C 0.090 174.911 174.900 -0.131 0.000 0.979 175 G CA -0.077 44.946 45.100 -0.128 0.000 0.641 175 G HN 0.415 nan 8.290 nan 0.000 0.530 176 Q N -0.725 119.022 119.800 -0.089 0.000 2.261 176 Q HA 0.433 4.774 4.340 0.002 0.000 0.252 176 Q C -0.432 175.540 176.000 -0.047 0.000 0.915 176 Q CA -0.378 55.427 55.803 0.004 0.000 0.915 176 Q CB 1.021 29.788 28.738 0.048 0.000 1.204 176 Q HN 0.392 nan 8.270 nan 0.000 0.421 177 W N 2.488 123.822 121.300 0.057 0.000 2.316 177 W HA 0.287 4.948 4.660 0.002 0.000 0.311 177 W C 0.567 177.109 176.519 0.038 0.000 1.217 177 W CA -0.189 57.184 57.345 0.046 0.000 1.199 177 W CB 0.835 30.329 29.460 0.057 0.000 1.202 177 W HN 0.263 nan 8.180 nan 0.000 0.528 178 R N 1.620 122.275 120.500 0.258 0.000 2.869 178 R HA 0.720 5.061 4.340 0.002 0.000 0.263 178 R C -0.471 175.924 176.300 0.157 0.000 1.066 178 R CA -1.319 54.878 56.100 0.162 0.000 0.960 178 R CB 0.696 31.047 30.300 0.084 0.000 1.221 178 R HN 0.519 nan 8.270 nan 0.000 0.474 179 A N 0.931 123.814 122.820 0.104 0.000 2.406 179 A HA 0.319 4.640 4.320 0.002 0.000 0.243 179 A C -0.260 177.372 177.584 0.080 0.000 1.082 179 A CA -0.281 51.809 52.037 0.088 0.000 0.786 179 A CB 0.121 19.156 19.000 0.059 0.000 1.029 179 A HN 0.487 nan 8.150 nan 0.000 0.495 180 L N 0.817 122.087 121.223 0.078 0.000 2.331 180 L HA 0.376 4.717 4.340 0.002 0.000 0.278 180 L C 0.499 177.394 176.870 0.042 0.000 1.106 180 L CA 0.048 54.928 54.840 0.065 0.000 0.824 180 L CB 0.724 42.829 42.059 0.077 0.000 1.142 180 L HN 0.658 nan 8.230 nan 0.000 0.443 181 K N 3.426 123.844 120.400 0.030 0.000 2.263 181 K HA 0.155 4.476 4.320 0.002 0.000 0.282 181 K C 0.457 177.065 176.600 0.013 0.000 1.089 181 K CA -0.238 56.060 56.287 0.017 0.000 0.907 181 K CB 0.303 32.810 32.500 0.011 0.000 1.148 181 K HN 0.811 nan 8.250 nan 0.000 0.470 182 N N 2.958 121.662 118.700 0.007 0.000 2.398 182 N HA -0.089 4.652 4.740 0.002 0.000 0.188 182 N C 0.027 175.523 175.510 -0.025 0.000 1.122 182 N CA 0.311 53.359 53.050 -0.004 0.000 0.866 182 N CB 0.312 38.794 38.487 -0.009 0.000 0.970 182 N HN 0.534 nan 8.380 nan 0.000 0.462 183 D N 1.468 121.856 120.400 -0.021 0.000 2.160 183 D HA -0.214 4.427 4.640 0.002 0.000 0.189 183 D C 1.588 177.870 176.300 -0.030 0.000 1.003 183 D CA 1.562 55.545 54.000 -0.028 0.000 0.846 183 D CB -0.157 40.633 40.800 -0.017 0.000 0.949 183 D HN 0.393 nan 8.370 nan 0.000 0.446 184 E N -0.075 120.114 120.200 -0.018 0.000 2.153 184 E HA -0.116 4.235 4.350 0.002 0.000 0.194 184 E C 2.463 179.058 176.600 -0.008 0.000 0.988 184 E CA 0.503 56.894 56.400 -0.015 0.000 0.811 184 E CB -0.075 29.618 29.700 -0.011 0.000 0.746 184 E HN 0.437 nan 8.360 nan 0.000 0.466 185 I N 0.511 121.077 120.570 -0.007 0.000 2.277 185 I HA -0.193 3.978 4.170 0.002 0.000 0.243 185 I C 2.458 178.555 176.117 -0.033 0.000 1.094 185 I CA 0.561 61.864 61.300 0.005 0.000 1.393 185 I CB -0.227 37.784 38.000 0.017 0.000 1.078 185 I HN -0.082 nan 8.210 nan 0.000 0.417 186 V N 1.189 121.041 119.914 -0.104 0.000 2.295 186 V HA -0.276 3.845 4.120 0.002 0.000 0.246 186 V C 2.240 178.254 176.094 -0.133 0.000 1.049 186 V CA 1.850 64.000 62.300 -0.250 0.000 1.024 186 V CB -0.700 30.926 31.823 -0.329 0.000 0.648 186 V HN 0.387 nan 8.190 nan 0.000 0.447 187 K N 0.298 120.662 120.400 -0.060 0.000 2.439 187 K HA 0.081 4.402 4.320 0.002 0.000 0.197 187 K C 1.566 178.183 176.600 0.027 0.000 1.041 187 K CA 0.968 57.250 56.287 -0.008 0.000 0.970 187 K CB -0.130 32.364 32.500 -0.011 0.000 0.773 187 K HN 0.472 nan 8.250 nan 0.000 0.479 188 A N 0.649 123.491 122.820 0.037 0.000 2.460 188 A HA 0.087 4.408 4.320 0.002 0.000 0.258 188 A C 1.483 179.154 177.584 0.145 0.000 1.300 188 A CA -0.043 52.049 52.037 0.092 0.000 0.913 188 A CB -0.199 18.850 19.000 0.080 0.000 1.031 188 A HN 0.053 nan 8.150 nan 0.000 0.512 189 T N -0.051 114.571 114.554 0.115 0.000 2.684 189 T HA -0.200 4.151 4.350 0.002 0.000 0.267 189 T C 2.093 176.853 174.700 0.101 0.000 1.036 189 T CA 1.814 63.985 62.100 0.119 0.000 1.148 189 T CB -0.200 68.790 68.868 0.205 0.000 0.863 189 T HN 0.646 nan 8.240 nan 0.000 0.436 190 R N -0.543 120.025 120.500 0.113 0.000 2.075 190 R HA -0.118 4.223 4.340 0.002 0.000 0.232 190 R C 2.346 178.721 176.300 0.125 0.000 1.126 190 R CA 1.335 57.494 56.100 0.097 0.000 0.963 190 R CB -0.490 29.866 30.300 0.094 0.000 0.858 190 R HN 0.485 nan 8.270 nan 0.000 0.435 191 Y N 1.259 121.591 120.300 0.053 0.000 2.128 191 Y HA -0.192 4.359 4.550 0.002 0.000 0.284 191 Y C 1.884 177.832 175.900 0.081 0.000 1.154 191 Y CA 1.812 59.947 58.100 0.059 0.000 1.149 191 Y CB -0.249 38.239 38.460 0.048 0.000 0.976 191 Y HN 0.046 nan 8.280 nan 0.000 0.505 192 L N -0.582 120.735 121.223 0.157 0.000 2.191 192 L HA -0.148 4.193 4.340 0.002 0.000 0.212 192 L C 2.638 179.564 176.870 0.093 0.000 1.103 192 L CA 1.101 56.008 54.840 0.111 0.000 0.769 192 L CB -1.054 41.109 42.059 0.173 0.000 0.908 192 L HN 0.415 nan 8.230 nan 0.000 0.438 193 G N -0.499 108.339 108.800 0.063 0.000 2.422 193 G HA2 -0.171 3.790 3.960 0.002 0.000 0.218 193 G HA3 -0.171 3.790 3.960 0.002 0.000 0.218 193 G C 1.746 176.724 174.900 0.129 0.000 1.140 193 G CA 0.699 45.854 45.100 0.091 0.000 0.775 193 G HN 0.451 nan 8.290 nan 0.000 0.545 194 A N 0.101 122.932 122.820 0.019 0.000 1.968 194 A HA 0.210 4.531 4.320 0.002 0.000 0.217 194 A C 2.521 180.084 177.584 -0.035 0.000 1.169 194 A CA 1.394 53.425 52.037 -0.010 0.000 0.638 194 A CB -0.326 18.619 19.000 -0.091 0.000 0.812 194 A HN 0.210 nan 8.150 nan 0.000 0.446 195 V N -1.254 118.600 119.914 -0.101 0.000 2.358 195 V HA -0.266 3.855 4.120 0.002 0.000 0.246 195 V C 2.337 178.473 176.094 0.071 0.000 1.047 195 V CA 2.032 64.293 62.300 -0.065 0.000 1.035 195 V CB -1.007 30.771 31.823 -0.075 0.000 0.658 195 V HN 0.747 nan 8.190 nan 0.000 0.452 196 Y N 1.423 121.759 120.300 0.060 0.000 2.181 196 Y HA -0.240 4.311 4.550 0.002 0.000 0.288 196 Y C 2.323 178.296 175.900 0.121 0.000 1.146 196 Y CA 2.148 60.310 58.100 0.103 0.000 1.164 196 Y CB -0.567 38.039 38.460 0.243 0.000 0.982 196 Y HN 0.316 nan 8.280 nan 0.000 0.515 197 N N -0.255 118.516 118.700 0.118 0.000 2.120 197 N HA -0.210 4.531 4.740 0.002 0.000 0.188 197 N C 1.969 177.563 175.510 0.141 0.000 1.024 197 N CA 0.933 54.069 53.050 0.142 0.000 0.852 197 N CB -0.300 38.343 38.487 0.259 0.000 1.003 197 N HN 0.498 nan 8.380 nan 0.000 0.424 198 A N 1.414 124.276 122.820 0.071 0.000 1.898 198 A HA -0.128 4.193 4.320 0.002 0.000 0.216 198 A C 1.984 179.569 177.584 0.002 0.000 1.181 198 A CA 1.172 53.230 52.037 0.035 0.000 0.620 198 A CB -0.252 18.745 19.000 -0.004 0.000 0.819 198 A HN 0.209 nan 8.150 nan 0.000 0.442 199 E N -0.472 119.706 120.200 -0.037 0.000 2.106 199 E HA -0.155 4.196 4.350 0.002 0.000 0.192 199 E C 1.991 178.567 176.600 -0.040 0.000 0.984 199 E CA 1.108 57.486 56.400 -0.037 0.000 0.806 199 E CB -0.450 29.213 29.700 -0.062 0.000 0.750 199 E HN 0.509 nan 8.360 nan 0.000 0.458 200 L N 1.241 122.375 121.223 -0.148 0.000 2.017 200 L HA -0.086 4.255 4.340 0.002 0.000 0.208 200 L C 2.261 179.122 176.870 -0.014 0.000 1.073 200 L CA 2.119 56.884 54.840 -0.126 0.000 0.745 200 L CB -0.864 41.038 42.059 -0.262 0.000 0.894 200 L HN 0.025 nan 8.230 nan 0.000 0.432 201 A N -1.257 121.534 122.820 -0.047 0.000 1.908 201 A HA -0.333 3.988 4.320 0.002 0.000 0.218 201 A C 2.318 179.838 177.584 -0.106 0.000 1.181 201 A CA 1.981 53.850 52.037 -0.281 0.000 0.627 201 A CB -1.147 17.611 19.000 -0.403 0.000 0.818 201 A HN 0.755 nan 8.150 nan 0.000 0.445 202 H N -0.345 118.663 119.070 -0.102 0.000 2.353 202 H HA -0.066 4.491 4.556 0.002 0.000 0.300 202 H C 1.923 177.224 175.328 -0.046 0.000 1.090 202 H CA 1.849 57.858 56.048 -0.065 0.000 1.327 202 H CB 0.069 29.799 29.762 -0.052 0.000 1.383 202 H HN 0.400 nan 8.280 nan 0.000 0.508 203 E N 0.255 120.433 120.200 -0.036 0.000 2.150 203 E HA -0.097 4.254 4.350 0.002 0.000 0.193 203 E C 2.468 179.036 176.600 -0.054 0.000 0.985 203 E CA 0.703 57.061 56.400 -0.070 0.000 0.814 203 E CB -0.074 29.621 29.700 -0.008 0.000 0.752 203 E HN 0.538 nan 8.360 nan 0.000 0.466 204 L N 0.459 121.671 121.223 -0.018 0.000 2.109 204 L HA -0.143 4.198 4.340 0.002 0.000 0.207 204 L C 2.474 179.389 176.870 0.074 0.000 1.086 204 L CA 0.878 55.765 54.840 0.078 0.000 0.760 204 L CB -0.232 41.863 42.059 0.061 0.000 0.910 204 L HN 0.064 nan 8.230 nan 0.000 0.437 205 Q N -0.214 119.558 119.800 -0.048 0.000 2.224 205 Q HA -0.161 4.180 4.340 0.002 0.000 0.203 205 Q C 2.015 177.947 176.000 -0.113 0.000 0.970 205 Q CA 0.970 56.731 55.803 -0.070 0.000 0.865 205 Q CB 0.107 28.786 28.738 -0.098 0.000 0.922 205 Q HN 0.363 nan 8.270 nan 0.000 0.445 206 K N 0.256 120.558 120.400 -0.163 0.000 2.288 206 K HA -0.030 4.291 4.320 0.002 0.000 0.201 206 K C 1.609 178.144 176.600 -0.108 0.000 1.048 206 K CA 0.658 56.850 56.287 -0.160 0.000 0.956 206 K CB 0.198 32.582 32.500 -0.194 0.000 0.746 206 K HN 0.269 nan 8.250 nan 0.000 0.461 207 L N -0.663 120.513 121.223 -0.079 0.000 2.509 207 L HA 0.086 4.427 4.340 0.002 0.000 0.222 207 L C 1.127 177.833 176.870 -0.273 0.000 1.123 207 L CA 0.484 55.257 54.840 -0.112 0.000 0.856 207 L CB 0.131 42.199 42.059 0.015 0.000 0.985 207 L HN 0.359 nan 8.230 nan 0.000 0.456 208 G N -1.163 107.500 108.800 -0.228 0.000 2.148 208 G HA2 -0.261 3.700 3.960 0.002 0.000 0.203 208 G HA3 -0.261 3.700 3.960 0.002 0.000 0.203 208 G C -0.120 174.600 174.900 -0.301 0.000 0.993 208 G CA -0.611 44.327 45.100 -0.271 0.000 0.661 208 G HN 0.230 nan 8.290 nan 0.000 0.518 209 Y N 0.260 120.542 120.300 -0.030 0.000 2.320 209 Y HA 0.603 5.154 4.550 0.001 0.000 0.324 209 Y C 0.738 176.632 175.900 -0.010 0.000 1.190 209 Y CA -0.427 57.672 58.100 -0.002 0.000 1.215 209 Y CB 1.171 39.653 38.460 0.037 0.000 1.221 209 Y HN 0.237 nan 8.280 nan 0.000 0.486 210 Q N 2.668 122.584 119.800 0.194 0.000 2.256 210 Q HA 0.581 4.922 4.340 0.002 0.000 0.257 210 Q C -1.781 174.275 176.000 0.092 0.000 0.936 210 Q CA -0.445 55.421 55.803 0.105 0.000 0.903 210 Q CB 0.880 29.673 28.738 0.091 0.000 1.263 210 Q HN 0.656 nan 8.270 nan 0.000 0.440 211 L N 2.952 124.180 121.223 0.008 0.000 2.330 211 L HA 0.651 4.992 4.340 0.002 0.000 0.271 211 L C -0.262 176.574 176.870 -0.057 0.000 1.013 211 L CA -0.999 53.785 54.840 -0.093 0.000 0.816 211 L CB 1.852 43.666 42.059 -0.408 0.000 1.287 211 L HN 0.616 nan 8.230 nan 0.000 0.435 212 R N 1.478 121.937 120.500 -0.070 0.000 2.320 212 R HA 0.366 4.707 4.340 0.002 0.000 0.319 212 R C -1.588 174.696 176.300 -0.026 0.000 0.969 212 R CA -0.545 55.560 56.100 0.009 0.000 0.857 212 R CB 0.717 31.036 30.300 0.033 0.000 1.160 212 R HN 0.430 nan 8.270 nan 0.000 0.491 213 Y N 2.310 122.671 120.300 0.102 0.000 2.335 213 Y HA 0.213 4.764 4.550 0.002 0.000 0.331 213 Y C 1.458 177.408 175.900 0.084 0.000 1.094 213 Y CA 0.667 58.840 58.100 0.121 0.000 1.253 213 Y CB 1.812 40.326 38.460 0.089 0.000 1.203 213 Y HN 0.819 nan 8.280 nan 0.000 0.508 214 G N 1.713 110.625 108.800 0.187 0.000 2.473 214 G HA2 -0.008 3.953 3.960 0.002 0.000 0.212 214 G HA3 -0.008 3.953 3.960 0.002 0.000 0.212 214 G C 0.832 175.792 174.900 0.100 0.000 1.211 214 G CA 0.742 45.910 45.100 0.113 0.000 0.813 214 G HN 0.702 nan 8.290 nan 0.000 0.541 215 K N -1.985 118.476 120.400 0.101 0.000 1.424 215 K HA -0.016 4.305 4.320 0.002 0.000 0.093 215 K C 0.633 177.274 176.600 0.069 0.000 2.275 215 K CA 0.334 56.666 56.287 0.074 0.000 1.003 215 K CB 0.225 32.755 32.500 0.051 0.000 2.490 215 K HN 0.064 nan 8.250 nan 0.000 0.346 216 D N 0.258 120.703 120.400 0.075 0.000 2.367 216 D HA 0.088 4.729 4.640 0.002 0.000 0.207 216 D C 0.989 177.345 176.300 0.094 0.000 1.034 216 D CA 1.372 55.411 54.000 0.066 0.000 0.861 216 D CB 1.172 42.001 40.800 0.048 0.000 0.943 216 D HN 0.449 nan 8.370 nan 0.000 0.515 217 G N 1.519 110.405 108.800 0.143 0.000 2.134 217 G HA2 -0.227 3.734 3.960 0.002 0.000 0.209 217 G HA3 -0.227 3.734 3.960 0.002 0.000 0.209 217 G C -0.017 175.055 174.900 0.286 0.000 0.993 217 G CA -0.347 44.880 45.100 0.211 0.000 0.669 217 G HN 0.289 nan 8.290 nan 0.000 0.519 218 N N -0.630 118.188 118.700 0.197 0.000 2.476 218 N HA 0.847 5.588 4.740 0.002 0.000 0.276 218 N C -0.295 175.274 175.510 0.098 0.000 1.204 218 N CA -0.199 52.902 53.050 0.085 0.000 0.974 218 N CB 0.795 39.267 38.487 -0.025 0.000 1.204 218 N HN 0.511 nan 8.380 nan 0.000 0.543 219 F N -1.987 117.891 119.950 -0.121 0.000 2.662 219 F HA 0.616 5.144 4.527 0.001 0.000 0.312 219 F C -1.664 174.015 175.800 -0.202 0.000 1.113 219 F CA -0.980 56.847 58.000 -0.288 0.000 0.951 219 F CB 1.611 40.188 39.000 -0.706 0.000 1.344 219 F HN 0.172 nan 8.300 nan 0.000 0.462 220 D N 1.553 121.969 120.400 0.027 0.000 2.581 220 D HA 0.422 5.063 4.640 0.002 0.000 0.232 220 D C -0.881 175.446 176.300 0.046 0.000 1.143 220 D CA -0.440 53.546 54.000 -0.023 0.000 0.881 220 D CB 3.055 43.807 40.800 -0.080 0.000 1.500 220 D HN 0.628 nan 8.370 nan 0.000 0.458 221 L N 1.607 122.822 121.223 -0.013 0.000 2.540 221 L HA 0.071 4.412 4.340 0.002 0.000 0.276 221 L C 1.795 178.659 176.870 -0.010 0.000 1.212 221 L CA -0.191 54.642 54.840 -0.010 0.000 0.893 221 L CB 0.486 42.467 42.059 -0.130 0.000 1.138 221 L HN 0.551 nan 8.230 nan 0.000 0.491 222 A N 3.037 125.918 122.820 0.103 0.000 2.024 222 A HA -0.201 4.120 4.320 0.002 0.000 0.220 222 A C 1.841 179.497 177.584 0.120 0.000 1.164 222 A CA 1.650 53.750 52.037 0.105 0.000 0.643 222 A CB -0.740 18.335 19.000 0.125 0.000 0.806 222 A HN 0.948 nan 8.150 nan 0.000 0.451 223 H N -1.696 117.401 119.070 0.044 0.000 2.533 223 H HA 0.398 4.955 4.556 0.001 0.000 0.271 223 H C -0.062 175.266 175.328 -0.001 0.000 1.000 223 H CA -0.235 55.831 56.048 0.031 0.000 1.149 223 H CB -0.543 29.252 29.762 0.055 0.000 1.375 223 H HN 0.409 nan 8.280 nan 0.000 0.582 224 I N 3.221 123.643 120.570 -0.246 0.000 2.418 224 I HA 0.095 4.266 4.170 0.002 0.000 0.287 224 I C -0.565 175.488 176.117 -0.106 0.000 1.008 224 I CA -1.077 60.094 61.300 -0.215 0.000 1.104 224 I CB 1.756 39.575 38.000 -0.301 0.000 1.264 224 I HN 0.086 nan 8.210 nan 0.000 0.438 225 D N 4.780 125.142 120.400 -0.065 0.000 2.423 225 D HA 0.172 4.813 4.640 0.002 0.000 0.255 225 D C 1.101 177.384 176.300 -0.028 0.000 1.174 225 D CA -0.667 53.312 54.000 -0.035 0.000 1.008 225 D CB 0.856 41.645 40.800 -0.019 0.000 1.101 225 D HN 0.407 nan 8.370 nan 0.000 0.516 226 R N -0.532 119.958 120.500 -0.016 0.000 2.105 226 R HA -0.198 4.143 4.340 0.002 0.000 0.239 226 R C 2.084 178.380 176.300 -0.006 0.000 1.135 226 R CA 1.749 57.842 56.100 -0.011 0.000 0.967 226 R CB -0.317 29.980 30.300 -0.005 0.000 0.861 226 R HN 0.633 nan 8.270 nan 0.000 0.442 227 Q N -0.121 119.674 119.800 -0.007 0.000 2.061 227 Q HA -0.233 4.108 4.340 0.002 0.000 0.204 227 Q C 2.119 178.116 176.000 -0.005 0.000 0.984 227 Q CA 2.117 57.916 55.803 -0.008 0.000 0.846 227 Q CB 0.046 28.778 28.738 -0.011 0.000 0.902 227 Q HN 0.566 nan 8.270 nan 0.000 0.421 228 Q N -0.164 119.636 119.800 0.000 0.000 2.167 228 Q HA -0.122 4.219 4.340 0.002 0.000 0.202 228 Q C 2.021 178.075 176.000 0.090 0.000 0.970 228 Q CA 0.975 56.796 55.803 0.031 0.000 0.855 228 Q CB 0.011 28.751 28.738 0.003 0.000 0.911 228 Q HN 0.425 nan 8.270 nan 0.000 0.438 229 I N 0.847 121.444 120.570 0.044 0.000 2.202 229 I HA -0.256 3.915 4.170 0.002 0.000 0.242 229 I C 1.900 178.055 176.117 0.063 0.000 1.091 229 I CA 1.271 62.601 61.300 0.050 0.000 1.368 229 I CB -0.096 37.901 38.000 -0.004 0.000 1.058 229 I HN 0.216 nan 8.210 nan 0.000 0.410 230 E N 0.512 120.728 120.200 0.027 0.000 2.204 230 E HA -0.149 4.202 4.350 0.002 0.000 0.195 230 E C 2.162 178.758 176.600 -0.007 0.000 0.990 230 E CA 0.950 57.357 56.400 0.012 0.000 0.821 230 E CB -0.253 29.447 29.700 0.000 0.000 0.750 230 E HN 0.577 nan 8.360 nan 0.000 0.477 231 G N -0.352 108.430 108.800 -0.029 0.000 2.559 231 G HA2 -0.178 3.783 3.960 0.002 0.000 0.216 231 G HA3 -0.178 3.783 3.960 0.002 0.000 0.216 231 G C 0.767 175.494 174.900 -0.287 0.000 1.126 231 G CA 0.198 45.206 45.100 -0.154 0.000 0.778 231 G HN 0.170 nan 8.290 nan 0.000 0.543 232 F N 0.490 120.415 119.950 -0.041 0.000 2.764 232 F HA 0.352 4.880 4.527 0.002 0.000 0.310 232 F C 0.612 176.373 175.800 -0.064 0.000 1.124 232 F CA -0.343 57.618 58.000 -0.064 0.000 1.252 232 F CB 1.208 40.139 39.000 -0.114 0.000 1.010 232 F HN -0.096 nan 8.300 nan 0.000 0.518 233 S N 0.156 115.902 115.700 0.077 0.000 2.062 233 S HA 0.186 4.657 4.470 0.002 0.000 0.163 233 S C 1.046 175.658 174.600 0.019 0.000 1.612 233 S CA -0.575 57.648 58.200 0.039 0.000 1.251 233 S CB 0.413 63.627 63.200 0.022 0.000 1.174 233 S HN 0.240 nan 8.310 nan 0.000 0.428 234 K N 1.388 121.802 120.400 0.024 0.000 2.057 234 K HA 0.024 4.345 4.320 0.002 0.000 0.206 234 K C 2.027 178.632 176.600 0.008 0.000 1.050 234 K CA 0.843 57.139 56.287 0.015 0.000 0.935 234 K CB 0.019 32.535 32.500 0.026 0.000 0.715 234 K HN 0.195 nan 8.250 nan 0.000 0.439 235 R N 0.392 120.894 120.500 0.004 0.000 2.096 235 R HA -0.074 4.267 4.340 0.002 0.000 0.235 235 R C 2.227 178.514 176.300 -0.022 0.000 1.127 235 R CA 1.464 57.555 56.100 -0.015 0.000 0.968 235 R CB -0.960 29.325 30.300 -0.025 0.000 0.861 235 R HN 0.246 nan 8.270 nan 0.000 0.440 236 T N 0.908 115.454 114.554 -0.012 0.000 2.788 236 T HA -0.154 4.197 4.350 0.002 0.000 0.268 236 T C 1.716 176.419 174.700 0.005 0.000 1.044 236 T CA 1.446 63.543 62.100 -0.006 0.000 1.139 236 T CB -0.051 68.818 68.868 0.002 0.000 0.867 236 T HN 0.439 nan 8.240 nan 0.000 0.454 237 E N 0.821 121.025 120.200 0.007 0.000 2.106 237 E HA -0.157 4.194 4.350 0.002 0.000 0.192 237 E C 2.235 178.846 176.600 0.018 0.000 0.984 237 E CA 0.883 57.291 56.400 0.015 0.000 0.806 237 E CB -0.005 29.701 29.700 0.010 0.000 0.750 237 E HN 0.546 nan 8.360 nan 0.000 0.458 238 Q N 0.124 119.929 119.800 0.009 0.000 2.119 238 Q HA -0.124 4.217 4.340 0.002 0.000 0.201 238 Q C 2.292 178.296 176.000 0.007 0.000 0.972 238 Q CA 1.333 57.147 55.803 0.018 0.000 0.847 238 Q CB -0.002 28.738 28.738 0.003 0.000 0.903 238 Q HN 0.400 nan 8.270 nan 0.000 0.433 239 I N 0.466 121.003 120.570 -0.055 0.000 2.252 239 I HA -0.259 3.912 4.170 0.002 0.000 0.245 239 I C 2.362 178.392 176.117 -0.146 0.000 1.102 239 I CA 0.917 62.120 61.300 -0.162 0.000 1.385 239 I CB -0.324 37.576 38.000 -0.166 0.000 1.064 239 I HN 0.153 nan 8.210 nan 0.000 0.414 240 A N 0.024 122.848 122.820 0.007 0.000 1.972 240 A HA -0.256 4.065 4.320 0.002 0.000 0.219 240 A C 2.318 179.971 177.584 0.115 0.000 1.169 240 A CA 1.809 53.914 52.037 0.114 0.000 0.635 240 A CB -0.568 18.492 19.000 0.100 0.000 0.810 240 A HN 0.499 nan 8.150 nan 0.000 0.446 241 E N -1.299 118.950 120.200 0.080 0.000 2.152 241 E HA -0.175 4.176 4.350 0.002 0.000 0.192 241 E C 1.832 178.487 176.600 0.090 0.000 0.983 241 E CA 0.670 57.116 56.400 0.077 0.000 0.818 241 E CB -0.230 29.507 29.700 0.062 0.000 0.758 241 E HN 0.821 nan 8.360 nan 0.000 0.467 242 W N 0.540 121.783 121.300 -0.095 0.000 2.355 242 W HA -0.248 4.413 4.660 0.001 0.000 0.309 242 W C 1.438 177.943 176.519 -0.022 0.000 1.206 242 W CA 1.235 58.514 57.345 -0.109 0.000 1.284 242 W CB -0.426 28.901 29.460 -0.221 0.000 1.145 242 W HN 0.191 nan 8.180 nan 0.000 0.502 243 Y N 0.801 121.232 120.300 0.218 0.000 2.165 243 Y HA -0.188 4.363 4.550 0.001 0.000 0.286 243 Y C 2.822 178.734 175.900 0.021 0.000 1.155 243 Y CA 1.862 60.032 58.100 0.115 0.000 1.164 243 Y CB -1.634 36.887 38.460 0.102 0.000 0.978 243 Y HN -0.026 nan 8.280 nan 0.000 0.513 244 A N -0.031 122.896 122.820 0.179 0.000 1.902 244 A HA -0.109 4.212 4.320 0.002 0.000 0.217 244 A C 2.509 180.094 177.584 0.002 0.000 1.181 244 A CA 1.947 54.028 52.037 0.075 0.000 0.623 244 A CB -1.217 17.818 19.000 0.058 0.000 0.818 244 A HN 0.386 nan 8.150 nan 0.000 0.443 245 A N -0.483 122.302 122.820 -0.059 0.000 1.933 245 A HA -0.126 4.195 4.320 0.002 0.000 0.218 245 A C 2.105 179.601 177.584 -0.147 0.000 1.175 245 A CA 1.281 53.236 52.037 -0.136 0.000 0.628 245 A CB -0.358 18.491 19.000 -0.252 0.000 0.814 245 A HN 0.444 nan 8.150 nan 0.000 0.444 246 R N -1.054 119.359 120.500 -0.146 0.000 2.310 246 R HA 0.130 4.471 4.340 0.002 0.000 0.202 246 R C 1.108 177.394 176.300 -0.023 0.000 0.933 246 R CA 0.635 56.675 56.100 -0.100 0.000 1.054 246 R CB -0.338 29.912 30.300 -0.084 0.000 0.985 246 R HN 0.726 nan 8.270 nan 0.000 0.489 247 G N 1.591 110.387 108.800 -0.008 0.000 2.198 247 G HA2 -0.236 3.725 3.960 0.002 0.000 0.260 247 G HA3 -0.236 3.725 3.960 0.002 0.000 0.260 247 G C -0.162 174.746 174.900 0.014 0.000 1.025 247 G CA -0.057 45.044 45.100 0.003 0.000 0.769 247 G HN 0.066 nan 8.290 nan 0.000 0.507 248 L N 0.432 121.679 121.223 0.041 0.000 2.343 248 L HA 0.580 4.921 4.340 0.002 0.000 0.275 248 L C 0.216 177.050 176.870 -0.060 0.000 1.056 248 L CA -1.180 53.664 54.840 0.006 0.000 0.804 248 L CB 1.509 43.596 42.059 0.046 0.000 1.203 248 L HN 0.241 nan 8.230 nan 0.000 0.440 249 D N 3.627 123.967 120.400 -0.100 0.000 2.313 249 D HA 0.269 4.910 4.640 0.002 0.000 0.239 249 D C -1.834 174.325 176.300 -0.236 0.000 1.142 249 D CA -1.930 51.997 54.000 -0.121 0.000 0.847 249 D CB 1.794 42.549 40.800 -0.075 0.000 1.082 249 D HN 0.211 nan 8.370 nan 0.000 0.480 250 P HA -0.080 nan 4.420 nan 0.000 0.221 250 P C 0.718 177.885 177.300 -0.223 0.000 1.145 250 P CA 0.663 63.512 63.100 -0.419 0.000 0.795 250 P CB 0.312 31.861 31.700 -0.251 0.000 0.775 251 N N -1.098 117.521 118.700 -0.134 0.000 2.396 251 N HA -0.049 4.692 4.740 0.002 0.000 0.180 251 N C 1.006 176.472 175.510 -0.073 0.000 1.028 251 N CA 1.271 54.273 53.050 -0.080 0.000 0.893 251 N CB -0.263 38.194 38.487 -0.051 0.000 0.967 251 N HN 0.223 nan 8.380 nan 0.000 0.440 252 S N -0.843 114.801 115.700 -0.092 0.000 2.941 252 S HA 0.194 4.665 4.470 0.002 0.000 0.251 252 S C 0.121 174.680 174.600 -0.069 0.000 1.029 252 S CA -0.757 57.404 58.200 -0.065 0.000 1.062 252 S CB -0.659 62.513 63.200 -0.046 0.000 0.977 252 S HN -0.026 nan 8.310 nan 0.000 0.552 253 V N 1.440 121.292 119.914 -0.104 0.000 2.686 253 V HA 0.728 4.849 4.120 0.002 0.000 0.295 253 V C 0.633 176.719 176.094 -0.013 0.000 1.055 253 V CA -0.388 61.870 62.300 -0.071 0.000 1.050 253 V CB 0.597 32.344 31.823 -0.126 0.000 0.984 253 V HN 0.575 nan 8.190 nan 0.000 0.482 254 S N 3.851 119.560 115.700 0.016 0.000 2.600 254 S HA 0.262 4.733 4.470 0.002 0.000 0.265 254 S C 0.853 175.477 174.600 0.039 0.000 1.325 254 S CA 0.014 58.229 58.200 0.025 0.000 1.002 254 S CB 1.101 64.318 63.200 0.030 0.000 0.921 254 S HN 1.079 nan 8.310 nan 0.000 0.554 255 L N 1.058 122.299 121.223 0.031 0.000 2.012 255 L HA -0.083 4.258 4.340 0.002 0.000 0.210 255 L C 2.574 179.468 176.870 0.039 0.000 1.073 255 L CA 2.458 57.316 54.840 0.031 0.000 0.748 255 L CB -1.211 40.860 42.059 0.021 0.000 0.891 255 L HN 1.030 nan 8.230 nan 0.000 0.431 256 E N -0.989 119.235 120.200 0.040 0.000 2.058 256 E HA -0.301 4.050 4.350 0.002 0.000 0.194 256 E C 2.091 178.731 176.600 0.067 0.000 0.997 256 E CA 1.769 58.195 56.400 0.044 0.000 0.801 256 E CB -0.162 29.564 29.700 0.044 0.000 0.746 256 E HN 0.727 nan 8.360 nan 0.000 0.450 257 Q N 0.163 120.021 119.800 0.098 0.000 2.119 257 Q HA -0.154 4.187 4.340 0.002 0.000 0.201 257 Q C 2.177 178.301 176.000 0.206 0.000 0.972 257 Q CA 1.187 57.089 55.803 0.166 0.000 0.847 257 Q CB -0.102 28.742 28.738 0.176 0.000 0.903 257 Q HN 0.142 nan 8.270 nan 0.000 0.433 258 K N 1.090 121.590 120.400 0.167 0.000 2.025 258 K HA -0.185 4.136 4.320 0.002 0.000 0.207 258 K C 2.074 178.698 176.600 0.040 0.000 1.049 258 K CA 1.338 57.731 56.287 0.177 0.000 0.933 258 K CB 0.114 32.688 32.500 0.123 0.000 0.714 258 K HN 0.195 nan 8.250 nan 0.000 0.438 259 Q N -0.244 119.560 119.800 0.007 0.000 2.124 259 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 259 Q C 2.079 178.013 176.000 -0.110 0.000 0.977 259 Q CA 1.433 57.207 55.803 -0.048 0.000 0.850 259 Q CB -0.140 28.581 28.738 -0.029 0.000 0.901 259 Q HN 0.388 nan 8.270 nan 0.000 0.429 260 A N 1.193 123.964 122.820 -0.082 0.000 1.902 260 A HA -0.123 4.198 4.320 0.002 0.000 0.217 260 A C 2.312 179.610 177.584 -0.477 0.000 1.181 260 A CA 1.593 53.537 52.037 -0.155 0.000 0.623 260 A CB -0.758 18.259 19.000 0.029 0.000 0.818 260 A HN 0.398 nan 8.150 nan 0.000 0.443 261 A N -0.294 122.263 122.820 -0.439 0.000 1.930 261 A HA -0.135 4.186 4.320 0.002 0.000 0.217 261 A C 2.123 179.309 177.584 -0.663 0.000 1.175 261 A CA 1.774 53.326 52.037 -0.809 0.000 0.627 261 A CB -0.352 18.280 19.000 -0.614 0.000 0.815 261 A HN 0.558 nan 8.150 nan 0.000 0.443 262 K N -0.618 119.548 120.400 -0.390 0.000 2.031 262 K HA 0.004 4.325 4.320 0.002 0.000 0.205 262 K C 1.910 178.336 176.600 -0.290 0.000 1.049 262 K CA 1.285 57.403 56.287 -0.282 0.000 0.939 262 K CB -0.315 32.085 32.500 -0.167 0.000 0.717 262 K HN 0.271 nan 8.250 nan 0.000 0.438 263 V N 1.951 121.695 119.914 -0.283 0.000 2.323 263 V HA -0.186 3.935 4.120 0.002 0.000 0.244 263 V C 2.148 178.056 176.094 -0.311 0.000 1.041 263 V CA 1.534 63.691 62.300 -0.238 0.000 1.025 263 V CB -0.350 31.371 31.823 -0.170 0.000 0.656 263 V HN 0.265 nan 8.190 nan 0.000 0.451 264 L N 0.844 121.764 121.223 -0.504 0.000 2.376 264 L HA -0.050 4.291 4.340 0.002 0.000 0.219 264 L C 2.295 178.759 176.870 -0.677 0.000 1.133 264 L CA 1.350 55.829 54.840 -0.601 0.000 0.816 264 L CB -0.496 41.094 42.059 -0.782 0.000 0.933 264 L HN 0.524 nan 8.230 nan 0.000 0.449 265 S N -1.364 113.913 115.700 -0.704 0.000 2.593 265 S HA 0.047 4.518 4.470 0.002 0.000 0.217 265 S C 1.016 175.520 174.600 -0.159 0.000 0.966 265 S CA -0.348 57.644 58.200 -0.347 0.000 0.914 265 S CB -0.051 62.977 63.200 -0.287 0.000 0.776 265 S HN 0.256 nan 8.310 nan 0.000 0.523 266 R N 1.335 121.730 120.500 -0.175 0.000 2.543 266 R HA 0.586 4.927 4.340 0.002 0.000 0.277 266 R C 0.043 176.312 176.300 -0.051 0.000 1.074 266 R CA 0.260 56.301 56.100 -0.097 0.000 1.076 266 R CB 0.786 31.026 30.300 -0.100 0.000 0.993 266 R HN 0.457 nan 8.270 nan 0.000 0.459 267 A N 2.855 125.660 122.820 -0.025 0.000 2.299 267 A HA 0.363 4.684 4.320 0.002 0.000 0.332 267 A C -0.704 176.877 177.584 -0.005 0.000 1.131 267 A CA -0.686 51.347 52.037 -0.007 0.000 0.844 267 A CB 1.010 20.013 19.000 0.006 0.000 1.251 267 A HN 0.586 nan 8.150 nan 0.000 0.486 268 K N 0.752 121.152 120.400 -0.001 0.000 2.326 268 K HA 0.142 4.463 4.320 0.002 0.000 0.275 268 K C -0.152 176.451 176.600 0.006 0.000 1.018 268 K CA -0.009 56.278 56.287 0.000 0.000 0.962 268 K CB 0.468 32.969 32.500 0.000 0.000 0.953 268 K HN 0.410 nan 8.250 nan 0.000 0.475 269 K N 3.211 123.615 120.400 0.007 0.000 2.278 269 K HA 0.068 4.389 4.320 0.002 0.000 0.289 269 K C -0.781 175.824 176.600 0.009 0.000 1.080 269 K CA 0.070 56.365 56.287 0.013 0.000 0.934 269 K CB -0.263 32.247 32.500 0.015 0.000 1.093 269 K HN 0.851 nan 8.250 nan 0.000 0.459 270 T N -0.432 114.128 114.554 0.010 0.000 2.888 270 T HA 0.419 4.770 4.350 0.002 0.000 0.284 270 T C 0.426 175.129 174.700 0.005 0.000 1.017 270 T CA -0.850 61.253 62.100 0.005 0.000 1.022 270 T CB 1.242 70.112 68.868 0.004 0.000 1.013 270 T HN 0.345 nan 8.240 nan 0.000 0.465 271 S N 1.126 116.824 115.700 -0.002 0.000 2.596 271 S HA 0.582 5.053 4.470 0.002 0.000 0.260 271 S C 0.436 175.029 174.600 -0.012 0.000 1.336 271 S CA -0.205 57.991 58.200 -0.006 0.000 0.993 271 S CB 0.408 63.601 63.200 -0.011 0.000 0.923 271 S HN 1.806 nan 8.310 nan 0.000 0.567 272 V N -2.198 117.703 119.914 -0.022 0.000 3.114 272 V HA 0.553 4.674 4.120 0.002 0.000 0.308 272 V C -1.089 174.971 176.094 -0.056 0.000 1.168 272 V CA -1.090 61.187 62.300 -0.039 0.000 1.015 272 V CB 1.956 33.752 31.823 -0.046 0.000 1.050 272 V HN 0.933 nan 8.190 nan 0.000 0.433 273 D N 2.187 122.545 120.400 -0.069 0.000 2.352 273 D HA 0.200 4.841 4.640 0.002 0.000 0.245 273 D C 1.305 177.536 176.300 -0.115 0.000 1.224 273 D CA -0.065 53.889 54.000 -0.077 0.000 0.879 273 D CB 1.639 42.397 40.800 -0.071 0.000 1.057 273 D HN 0.763 nan 8.370 nan 0.000 0.491 274 R N 3.424 123.858 120.500 -0.111 0.000 2.105 274 R HA -0.167 4.174 4.340 0.002 0.000 0.239 274 R C 1.834 178.023 176.300 -0.184 0.000 1.135 274 R CA 1.406 57.417 56.100 -0.149 0.000 0.967 274 R CB -0.353 29.884 30.300 -0.106 0.000 0.861 274 R HN 0.445 nan 8.270 nan 0.000 0.442 275 E N 0.664 120.780 120.200 -0.138 0.000 2.107 275 E HA -0.078 4.273 4.350 0.002 0.000 0.191 275 E C 1.952 178.463 176.600 -0.148 0.000 0.982 275 E CA 0.913 57.234 56.400 -0.131 0.000 0.809 275 E CB -0.083 29.562 29.700 -0.091 0.000 0.756 275 E HN 0.484 nan 8.360 nan 0.000 0.459 276 A N 0.947 123.682 122.820 -0.142 0.000 1.929 276 A HA -0.116 4.205 4.320 0.002 0.000 0.216 276 A C 2.079 179.539 177.584 -0.206 0.000 1.176 276 A CA 0.889 52.846 52.037 -0.135 0.000 0.628 276 A CB -0.509 18.431 19.000 -0.100 0.000 0.816 276 A HN 0.368 nan 8.150 nan 0.000 0.444 277 L N -0.328 120.708 121.223 -0.311 0.000 2.046 277 L HA -0.115 4.226 4.340 0.002 0.000 0.208 277 L C 2.400 178.775 176.870 -0.825 0.000 1.077 277 L CA 1.854 56.369 54.840 -0.541 0.000 0.747 277 L CB -0.577 41.108 42.059 -0.622 0.000 0.896 277 L HN 0.297 nan 8.230 nan 0.000 0.432 278 R N -0.263 119.840 120.500 -0.663 0.000 2.091 278 R HA -0.123 4.218 4.340 0.002 0.000 0.238 278 R C 2.097 178.331 176.300 -0.110 0.000 1.136 278 R CA 1.514 57.363 56.100 -0.418 0.000 0.959 278 R CB -0.686 29.495 30.300 -0.198 0.000 0.856 278 R HN 0.533 nan 8.270 nan 0.000 0.437 279 A N 0.640 123.397 122.820 -0.105 0.000 1.972 279 A HA -0.187 4.134 4.320 0.002 0.000 0.219 279 A C 2.058 179.664 177.584 0.037 0.000 1.169 279 A CA 1.598 53.630 52.037 -0.008 0.000 0.635 279 A CB -0.422 18.562 19.000 -0.027 0.000 0.810 279 A HN 0.532 nan 8.150 nan 0.000 0.446 280 E N -1.087 119.098 120.200 -0.025 0.000 2.077 280 E HA -0.216 4.135 4.350 0.002 0.000 0.193 280 E C 1.747 178.499 176.600 0.254 0.000 0.989 280 E CA 1.274 57.707 56.400 0.054 0.000 0.800 280 E CB -0.222 29.469 29.700 -0.016 0.000 0.746 280 E HN 0.738 nan 8.360 nan 0.000 0.452 281 W N 1.433 122.834 121.300 0.169 0.000 2.335 281 W HA -0.184 4.477 4.660 0.001 0.000 0.311 281 W C 2.313 179.020 176.519 0.314 0.000 1.213 281 W CA 1.024 58.553 57.345 0.307 0.000 1.274 281 W CB -1.186 28.397 29.460 0.206 0.000 1.148 281 W HN 0.302 nan 8.180 nan 0.000 0.498 282 Q N -0.339 119.722 119.800 0.436 0.000 2.096 282 Q HA -0.144 4.197 4.340 0.002 0.000 0.204 282 Q C 2.407 178.569 176.000 0.270 0.000 0.982 282 Q CA 2.018 58.018 55.803 0.328 0.000 0.850 282 Q CB -0.682 28.187 28.738 0.219 0.000 0.901 282 Q HN 0.212 nan 8.270 nan 0.000 0.422 283 A N 0.439 123.385 122.820 0.210 0.000 1.930 283 A HA -0.132 4.189 4.320 0.002 0.000 0.217 283 A C 2.228 179.899 177.584 0.144 0.000 1.175 283 A CA 1.636 53.760 52.037 0.145 0.000 0.627 283 A CB -0.690 18.369 19.000 0.098 0.000 0.815 283 A HN 0.292 nan 8.150 nan 0.000 0.443 284 T N 0.339 115.004 114.554 0.185 0.000 2.788 284 T HA -0.005 4.346 4.350 0.002 0.000 0.268 284 T C 2.207 176.983 174.700 0.126 0.000 1.044 284 T CA 1.433 63.587 62.100 0.090 0.000 1.139 284 T CB -0.387 68.480 68.868 -0.002 0.000 0.867 284 T HN 0.578 nan 8.240 nan 0.000 0.454 285 A N 1.733 124.764 122.820 0.351 0.000 1.902 285 A HA -0.126 4.195 4.320 0.002 0.000 0.217 285 A C 2.267 179.930 177.584 0.132 0.000 1.181 285 A CA 1.598 53.841 52.037 0.343 0.000 0.623 285 A CB -0.434 18.831 19.000 0.442 0.000 0.818 285 A HN 0.437 nan 8.150 nan 0.000 0.443 286 K N -0.668 119.809 120.400 0.129 0.000 2.057 286 K HA -0.143 4.178 4.320 0.002 0.000 0.207 286 K C 2.121 178.744 176.600 0.038 0.000 1.049 286 K CA 1.267 57.596 56.287 0.071 0.000 0.931 286 K CB -0.119 32.430 32.500 0.082 0.000 0.714 286 K HN 0.395 nan 8.250 nan 0.000 0.440 287 E N 1.000 121.223 120.200 0.038 0.000 2.118 287 E HA -0.164 4.187 4.350 0.002 0.000 0.195 287 E C 1.717 178.313 176.600 -0.008 0.000 0.992 287 E CA 1.134 57.539 56.400 0.009 0.000 0.804 287 E CB 0.009 29.707 29.700 -0.002 0.000 0.741 287 E HN 0.297 nan 8.360 nan 0.000 0.458 288 L N -0.612 120.605 121.223 -0.010 0.000 2.599 288 L HA 0.076 4.417 4.340 0.002 0.000 0.230 288 L C 1.294 178.150 176.870 -0.023 0.000 1.141 288 L CA 0.455 55.282 54.840 -0.022 0.000 0.877 288 L CB -0.110 41.938 42.059 -0.018 0.000 1.009 288 L HN 0.213 nan 8.230 nan 0.000 0.447 289 G N 1.101 109.889 108.800 -0.021 0.000 2.176 289 G HA2 -0.291 3.670 3.960 0.002 0.000 0.252 289 G HA3 -0.291 3.670 3.960 0.002 0.000 0.252 289 G C 0.172 175.028 174.900 -0.072 0.000 1.024 289 G CA -0.180 44.900 45.100 -0.032 0.000 0.755 289 G HN 0.314 nan 8.290 nan 0.000 0.507 290 I N 0.791 121.285 120.570 -0.127 0.000 2.471 290 I HA 0.226 4.397 4.170 0.002 0.000 0.286 290 I C -0.005 175.910 176.117 -0.337 0.000 1.079 290 I CA -0.251 60.875 61.300 -0.288 0.000 1.398 290 I CB 0.999 38.697 38.000 -0.502 0.000 1.403 290 I HN 0.045 nan 8.210 nan 0.000 0.530 291 D N 6.487 126.744 120.400 -0.240 0.000 2.414 291 D HA 0.204 4.845 4.640 0.002 0.000 0.232 291 D C 0.195 176.487 176.300 -0.014 0.000 1.070 291 D CA -0.345 53.599 54.000 -0.092 0.000 0.839 291 D CB 0.895 41.698 40.800 0.004 0.000 1.079 291 D HN 0.332 nan 8.370 nan 0.000 0.521 292 F N 1.137 121.182 119.950 0.158 0.000 2.811 292 F HA 0.051 4.579 4.527 0.002 0.000 0.301 292 F C 1.657 177.531 175.800 0.123 0.000 1.151 292 F CA -0.264 57.863 58.000 0.211 0.000 1.412 292 F CB 0.413 39.497 39.000 0.141 0.000 1.113 292 F HN 0.133 nan 8.300 nan 0.000 0.579 293 S N 0.000 115.813 115.700 0.189 0.000 2.498 293 S HA 0.000 4.471 4.470 0.002 0.000 0.327 293 S CA 0.000 58.231 58.200 0.052 0.000 1.107 293 S CB 0.000 63.223 63.200 0.039 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517