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 1a5s_1_B DATA FIRST_RESID 3 DATA SEQUENCE TLLNPYFGEF GGMYVPQILM PALNQLEEAF VRAQKDPEFQ AQFADLLKNY DATA SEQUENCE AGRPTALTKC QNITAGTRTT LYLKREDLLH GGAHKTNQVL GQALLAKRMG DATA SEQUENCE KSEIIAETGA GQHGVASALA SALLGLKCRI YMGAKDVERQ SPNVFRMRLM DATA SEQUENCE GAEVIPVHSG SATLKDACNE ALRDWSGSYE TAHYMLGTAA GPHPYPTIVR DATA SEQUENCE EFQRMIGEET KAQILDKEGR LPDAVIACVG GGSNAIGMFA DFINDTSVGL DATA SEQUENCE IGVEPGGHGI ETGEHGAPLK HGRVGIYFGM KAPMMQTADG QIEESYSISA DATA SEQUENCE GLDFPSVGPQ HAYLNSIGRA DYVSITDDEA LEAFKTLCRH EGIIPALESS DATA SEQUENCE HALAHALKMM REQPEKEQLL VVNLSGRGDK DIFTVHD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.701 174.700 0.002 0.000 1.109 3 T CA 0.000 62.103 62.100 0.005 0.000 1.349 3 T CB 0.000 68.882 68.868 0.023 0.000 0.612 4 L N 0.283 121.523 121.223 0.029 0.000 2.179 4 L HA 0.334 4.674 4.340 -0.000 0.000 0.208 4 L C 0.608 177.490 176.870 0.020 0.000 1.096 4 L CA 0.776 55.626 54.840 0.018 0.000 0.779 4 L CB -0.291 41.780 42.059 0.020 0.000 0.922 4 L HN 0.476 nan 8.230 nan 0.000 0.443 5 L N -1.057 120.201 121.223 0.058 0.000 2.319 5 L HA 0.354 4.693 4.340 -0.000 0.000 0.267 5 L C -0.109 176.669 176.870 -0.154 0.000 1.011 5 L CA -0.912 53.942 54.840 0.023 0.000 0.818 5 L CB 0.997 43.153 42.059 0.163 0.000 1.316 5 L HN -0.105 nan 8.230 nan 0.000 0.432 6 N N 2.573 121.144 118.700 -0.216 0.000 2.431 6 N HA 0.116 4.856 4.740 -0.000 0.000 0.265 6 N C -1.888 173.241 175.510 -0.636 0.000 1.184 6 N CA -1.536 51.315 53.050 -0.332 0.000 0.943 6 N CB 1.041 39.374 38.487 -0.257 0.000 1.080 6 N HN 0.314 nan 8.380 nan 0.000 0.477 7 P HA 0.058 nan 4.420 nan 0.000 0.245 7 P C -0.845 176.023 177.300 -0.721 0.000 1.212 7 P CA 0.596 63.088 63.100 -1.012 0.000 0.774 7 P CB -0.052 31.164 31.700 -0.806 0.000 0.999 8 Y N -0.806 119.177 120.300 -0.529 0.000 2.485 8 Y HA 0.483 5.033 4.550 -0.000 0.000 0.345 8 Y C -0.036 175.492 175.900 -0.621 0.000 0.998 8 Y CA -0.990 56.877 58.100 -0.388 0.000 1.059 8 Y CB 1.448 39.775 38.460 -0.221 0.000 1.234 8 Y HN -0.317 nan 8.280 nan 0.000 0.461 9 F N 2.160 122.122 119.950 0.020 0.000 2.311 9 F HA 0.518 5.045 4.527 -0.000 0.000 0.371 9 F C 0.910 176.509 175.800 -0.335 0.000 1.083 9 F CA -0.305 57.517 58.000 -0.295 0.000 1.113 9 F CB 0.873 39.821 39.000 -0.088 0.000 1.349 9 F HN 0.781 nan 8.300 nan 0.000 0.470 10 G N 3.038 111.590 108.800 -0.414 0.000 2.596 10 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.304 10 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.304 10 G C 1.138 175.999 174.900 -0.064 0.000 1.189 10 G CA 0.645 45.682 45.100 -0.105 0.000 0.986 10 G HN 0.710 nan 8.290 nan 0.000 0.548 11 E N 0.455 120.548 120.200 -0.178 0.000 2.474 11 E HA 0.335 4.685 4.350 -0.000 0.000 0.195 11 E C 0.012 176.490 176.600 -0.204 0.000 1.039 11 E CA -0.266 55.938 56.400 -0.327 0.000 0.881 11 E CB 0.064 29.471 29.700 -0.489 0.000 0.970 11 E HN 0.368 nan 8.360 nan 0.000 0.486 12 F N 0.559 120.732 119.950 0.371 0.000 2.425 12 F HA 0.636 5.163 4.527 -0.000 0.000 0.331 12 F C 1.223 177.244 175.800 0.368 0.000 1.085 12 F CA 0.389 58.611 58.000 0.371 0.000 1.028 12 F CB 1.923 41.099 39.000 0.293 0.000 1.177 12 F HN 0.118 nan 8.300 nan 0.000 0.487 13 G N 0.289 109.301 108.800 0.353 0.000 2.348 13 G HA2 0.457 4.417 3.960 -0.000 0.000 0.199 13 G HA3 0.457 4.417 3.960 -0.000 0.000 0.199 13 G C -0.119 174.522 174.900 -0.431 0.000 1.235 13 G CA 0.009 45.091 45.100 -0.029 0.000 1.264 13 G HN 1.848 nan 8.290 nan 0.000 0.543 14 G N -1.032 107.103 108.800 -1.109 0.000 2.725 14 G HA2 0.329 4.289 3.960 -0.000 0.000 0.220 14 G HA3 0.329 4.289 3.960 -0.000 0.000 0.220 14 G C -0.037 174.655 174.900 -0.347 0.000 1.357 14 G CA 0.486 45.021 45.100 -0.942 0.000 0.866 14 G HN 1.677 nan 8.290 nan 0.000 0.548 15 M N -0.051 119.316 119.600 -0.389 0.000 2.126 15 M HA 0.332 4.812 4.480 -0.000 0.000 0.217 15 M C -1.196 174.941 176.300 -0.271 0.000 0.873 15 M CA -0.212 54.963 55.300 -0.208 0.000 0.707 15 M CB 1.350 33.864 32.600 -0.143 0.000 1.515 15 M HN 0.413 nan 8.290 nan 0.000 0.369 16 Y N 2.069 122.361 120.300 -0.014 0.000 2.736 16 Y HA 0.387 4.937 4.550 -0.000 0.000 0.339 16 Y C 0.468 176.371 175.900 0.004 0.000 1.301 16 Y CA -0.722 57.386 58.100 0.013 0.000 1.676 16 Y CB -0.035 38.450 38.460 0.042 0.000 1.725 16 Y HN 0.411 nan 8.280 nan 0.000 0.466 17 V N -1.402 118.547 119.914 0.059 0.000 3.001 17 V HA 0.747 4.867 4.120 -0.000 0.000 0.314 17 V C -2.588 173.510 176.094 0.008 0.000 1.099 17 V CA -3.352 58.971 62.300 0.038 0.000 0.989 17 V CB 1.593 33.423 31.823 0.011 0.000 1.040 17 V HN 0.094 nan 8.190 nan 0.000 0.434 18 P HA 0.110 nan 4.420 nan 0.000 0.266 18 P C 0.485 177.748 177.300 -0.061 0.000 1.193 18 P CA 0.229 63.319 63.100 -0.016 0.000 0.770 18 P CB 0.518 32.208 31.700 -0.017 0.000 0.836 19 Q N 2.564 122.329 119.800 -0.057 0.000 2.152 19 Q HA -0.211 4.128 4.340 -0.000 0.000 0.206 19 Q C 1.675 177.596 176.000 -0.133 0.000 0.985 19 Q CA 1.664 57.418 55.803 -0.081 0.000 0.863 19 Q CB -0.947 27.756 28.738 -0.058 0.000 0.904 19 Q HN 0.555 nan 8.270 nan 0.000 0.422 20 I N -0.708 119.778 120.570 -0.140 0.000 2.315 20 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 20 I C 1.460 177.327 176.117 -0.418 0.000 1.125 20 I CA 1.259 62.429 61.300 -0.217 0.000 1.392 20 I CB 0.060 37.971 38.000 -0.148 0.000 1.065 20 I HN 0.281 nan 8.210 nan 0.000 0.424 21 L N -0.341 120.660 121.223 -0.370 0.000 2.558 21 L HA -0.021 4.319 4.340 -0.000 0.000 0.225 21 L C 2.169 178.801 176.870 -0.395 0.000 1.128 21 L CA -0.057 54.480 54.840 -0.504 0.000 0.868 21 L CB -0.309 41.542 42.059 -0.347 0.000 1.006 21 L HN 0.282 nan 8.230 nan 0.000 0.454 22 M N 0.057 119.497 119.600 -0.266 0.000 2.159 22 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 22 M C -0.249 175.938 176.300 -0.188 0.000 1.063 22 M CA 1.861 57.051 55.300 -0.184 0.000 1.110 22 M CB -1.958 30.562 32.600 -0.134 0.000 1.374 22 M HN 0.052 nan 8.290 nan 0.000 0.411 23 P HA -0.043 nan 4.420 nan 0.000 0.217 23 P C 1.292 178.492 177.300 -0.166 0.000 1.150 23 P CA 1.737 64.733 63.100 -0.173 0.000 0.832 23 P CB -0.214 31.383 31.700 -0.172 0.000 0.787 24 A N -0.426 122.211 122.820 -0.305 0.000 1.902 24 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 24 A C 2.208 179.761 177.584 -0.052 0.000 1.181 24 A CA 1.390 53.290 52.037 -0.228 0.000 0.623 24 A CB -1.632 16.976 19.000 -0.654 0.000 0.818 24 A HN 0.115 nan 8.150 nan 0.000 0.443 25 L N -0.805 120.367 121.223 -0.085 0.000 2.093 25 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 25 L C 2.253 179.091 176.870 -0.053 0.000 1.085 25 L CA 1.610 56.441 54.840 -0.014 0.000 0.755 25 L CB -0.612 41.433 42.059 -0.023 0.000 0.904 25 L HN 0.451 nan 8.230 nan 0.000 0.435 26 N N -0.360 118.307 118.700 -0.054 0.000 2.244 26 N HA -0.233 4.507 4.740 -0.000 0.000 0.183 26 N C 1.846 177.340 175.510 -0.026 0.000 1.016 26 N CA 1.030 54.056 53.050 -0.040 0.000 0.866 26 N CB -0.009 38.454 38.487 -0.041 0.000 0.980 26 N HN 0.448 nan 8.380 nan 0.000 0.430 27 Q N 0.587 120.381 119.800 -0.010 0.000 2.123 27 Q HA -0.088 4.252 4.340 -0.000 0.000 0.199 27 Q C 1.973 177.985 176.000 0.019 0.000 0.966 27 Q CA 0.877 56.689 55.803 0.014 0.000 0.845 27 Q CB -0.194 28.570 28.738 0.044 0.000 0.907 27 Q HN 0.273 nan 8.270 nan 0.000 0.439 28 L N 1.374 122.614 121.223 0.028 0.000 2.046 28 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 28 L C 2.290 179.123 176.870 -0.062 0.000 1.077 28 L CA 2.286 57.127 54.840 0.003 0.000 0.747 28 L CB -0.701 41.356 42.059 -0.003 0.000 0.896 28 L HN 0.452 nan 8.230 nan 0.000 0.432 29 E N -0.718 119.422 120.200 -0.100 0.000 2.106 29 E HA -0.268 4.082 4.350 -0.000 0.000 0.192 29 E C 2.031 178.633 176.600 0.004 0.000 0.984 29 E CA 1.241 57.588 56.400 -0.089 0.000 0.806 29 E CB 0.001 29.631 29.700 -0.116 0.000 0.750 29 E HN 0.683 nan 8.360 nan 0.000 0.458 30 E N -0.149 120.043 120.200 -0.013 0.000 2.047 30 E HA -0.174 4.175 4.350 -0.000 0.000 0.191 30 E C 1.965 178.544 176.600 -0.036 0.000 0.987 30 E CA 0.994 57.383 56.400 -0.019 0.000 0.799 30 E CB -0.098 29.592 29.700 -0.017 0.000 0.752 30 E HN 0.327 nan 8.360 nan 0.000 0.449 31 A N 0.695 123.499 122.820 -0.027 0.000 1.883 31 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 31 A C 2.017 179.539 177.584 -0.103 0.000 1.186 31 A CA 1.484 53.488 52.037 -0.056 0.000 0.624 31 A CB -0.915 18.066 19.000 -0.031 0.000 0.822 31 A HN 0.457 nan 8.150 nan 0.000 0.444 32 F N 0.977 120.805 119.950 -0.204 0.000 2.069 32 F HA -0.183 4.343 4.527 -0.000 0.000 0.298 32 F C 2.265 177.931 175.800 -0.223 0.000 1.113 32 F CA 2.075 59.924 58.000 -0.252 0.000 1.214 32 F CB -0.581 38.252 39.000 -0.278 0.000 0.978 32 F HN 0.028 nan 8.300 nan 0.000 0.474 33 V N 2.457 122.217 119.914 -0.257 0.000 2.287 33 V HA -0.359 3.761 4.120 -0.000 0.000 0.248 33 V C 2.655 178.565 176.094 -0.307 0.000 1.053 33 V CA 2.497 64.612 62.300 -0.309 0.000 1.027 33 V CB -1.133 30.628 31.823 -0.104 0.000 0.646 33 V HN 0.480 nan 8.190 nan 0.000 0.447 34 R N 1.436 121.799 120.500 -0.228 0.000 2.066 34 R HA -0.071 4.268 4.340 -0.000 0.000 0.232 34 R C 2.303 178.446 176.300 -0.261 0.000 1.131 34 R CA 1.687 57.674 56.100 -0.189 0.000 0.955 34 R CB -0.880 29.345 30.300 -0.126 0.000 0.851 34 R HN 0.351 nan 8.270 nan 0.000 0.432 35 A N 1.635 124.213 122.820 -0.403 0.000 1.917 35 A HA -0.199 4.120 4.320 -0.000 0.000 0.219 35 A C 2.199 179.469 177.584 -0.524 0.000 1.182 35 A CA 1.594 53.239 52.037 -0.653 0.000 0.633 35 A CB -0.546 17.721 19.000 -1.221 0.000 0.819 35 A HN 0.441 nan 8.150 nan 0.000 0.448 36 Q N -0.242 119.227 119.800 -0.552 0.000 2.234 36 Q HA -0.138 4.202 4.340 -0.000 0.000 0.206 36 Q C 1.260 177.161 176.000 -0.164 0.000 0.980 36 Q CA 1.397 56.980 55.803 -0.366 0.000 0.869 36 Q CB -0.185 28.217 28.738 -0.560 0.000 0.912 36 Q HN 0.701 nan 8.270 nan 0.000 0.436 37 K N 0.392 120.695 120.400 -0.162 0.000 2.358 37 K HA 0.064 4.384 4.320 -0.000 0.000 0.197 37 K C -0.017 176.564 176.600 -0.033 0.000 1.025 37 K CA -0.070 56.170 56.287 -0.078 0.000 1.104 37 K CB 0.559 33.010 32.500 -0.082 0.000 0.855 37 K HN -0.023 nan 8.250 nan 0.000 0.531 38 D N 2.278 122.664 120.400 -0.024 0.000 2.380 38 D HA 0.117 4.757 4.640 -0.000 0.000 0.230 38 D C -1.929 174.439 176.300 0.113 0.000 1.154 38 D CA -2.494 51.531 54.000 0.041 0.000 0.859 38 D CB 1.707 42.536 40.800 0.049 0.000 1.045 38 D HN -0.166 nan 8.370 nan 0.000 0.495 39 P HA -0.144 nan 4.420 nan 0.000 0.216 39 P C 0.649 178.002 177.300 0.088 0.000 1.150 39 P CA 1.224 64.371 63.100 0.078 0.000 0.837 39 P CB 0.250 31.977 31.700 0.046 0.000 0.786 40 E N -1.617 118.634 120.200 0.085 0.000 2.204 40 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 40 E C 1.758 178.407 176.600 0.081 0.000 0.989 40 E CA 0.713 57.152 56.400 0.066 0.000 0.824 40 E CB -0.905 28.828 29.700 0.056 0.000 0.756 40 E HN 0.256 nan 8.360 nan 0.000 0.477 41 F N 1.911 121.867 119.950 0.010 0.000 2.149 41 F HA -0.117 4.410 4.527 -0.000 0.000 0.294 41 F C 2.178 178.013 175.800 0.058 0.000 1.095 41 F CA 1.146 59.153 58.000 0.012 0.000 1.276 41 F CB 0.135 39.129 39.000 -0.009 0.000 1.023 41 F HN -0.162 nan 8.300 nan 0.000 0.480 42 Q N 0.837 120.799 119.800 0.271 0.000 2.050 42 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 42 Q C 2.525 178.571 176.000 0.076 0.000 0.980 42 Q CA 1.616 57.553 55.803 0.224 0.000 0.840 42 Q CB -1.381 27.476 28.738 0.198 0.000 0.898 42 Q HN 0.528 nan 8.270 nan 0.000 0.424 43 A N 1.035 123.877 122.820 0.036 0.000 1.883 43 A HA -0.251 4.068 4.320 -0.000 0.000 0.217 43 A C 2.149 179.707 177.584 -0.043 0.000 1.186 43 A CA 1.731 53.766 52.037 -0.003 0.000 0.624 43 A CB -0.627 18.373 19.000 0.001 0.000 0.822 43 A HN 0.399 nan 8.150 nan 0.000 0.444 44 Q N -2.077 117.670 119.800 -0.088 0.000 2.084 44 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 44 Q C 1.974 177.907 176.000 -0.112 0.000 0.978 44 Q CA 1.585 57.309 55.803 -0.131 0.000 0.844 44 Q CB -0.263 28.346 28.738 -0.215 0.000 0.898 44 Q HN 0.706 nan 8.270 nan 0.000 0.426 45 F N 0.854 120.570 119.950 -0.391 0.000 2.084 45 F HA -0.132 4.395 4.527 -0.000 0.000 0.296 45 F C 2.135 177.830 175.800 -0.175 0.000 1.111 45 F CA 1.254 59.040 58.000 -0.357 0.000 1.224 45 F CB -0.902 37.841 39.000 -0.428 0.000 0.991 45 F HN 0.014 nan 8.300 nan 0.000 0.471 46 A N -0.077 122.653 122.820 -0.149 0.000 1.883 46 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 46 A C 2.008 179.510 177.584 -0.137 0.000 1.186 46 A CA 2.200 54.115 52.037 -0.203 0.000 0.624 46 A CB -1.439 17.501 19.000 -0.100 0.000 0.822 46 A HN 0.490 nan 8.150 nan 0.000 0.444 47 D N -1.034 119.318 120.400 -0.080 0.000 2.123 47 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 47 D C 1.711 177.993 176.300 -0.030 0.000 0.992 47 D CA 1.238 55.209 54.000 -0.049 0.000 0.833 47 D CB -0.113 40.663 40.800 -0.041 0.000 0.954 47 D HN 0.204 nan 8.370 nan 0.000 0.455 48 L N 0.050 121.257 121.223 -0.027 0.000 2.046 48 L HA -0.078 4.261 4.340 -0.000 0.000 0.208 48 L C 2.126 179.035 176.870 0.065 0.000 1.077 48 L CA 1.024 55.887 54.840 0.038 0.000 0.747 48 L CB -0.864 41.219 42.059 0.039 0.000 0.896 48 L HN 0.236 nan 8.230 nan 0.000 0.432 49 L N -0.417 120.765 121.223 -0.069 0.000 2.017 49 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 49 L C 2.524 179.362 176.870 -0.052 0.000 1.073 49 L CA 1.743 56.519 54.840 -0.107 0.000 0.745 49 L CB -1.066 40.813 42.059 -0.300 0.000 0.894 49 L HN 0.347 nan 8.230 nan 0.000 0.432 50 K N -0.355 120.011 120.400 -0.057 0.000 2.005 50 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 50 K C 1.701 178.293 176.600 -0.014 0.000 1.044 50 K CA 1.687 57.951 56.287 -0.038 0.000 0.942 50 K CB -0.072 32.401 32.500 -0.044 0.000 0.727 50 K HN 0.323 nan 8.250 nan 0.000 0.439 51 N N -1.227 117.477 118.700 0.007 0.000 2.457 51 N HA -0.078 4.662 4.740 -0.000 0.000 0.180 51 N C 1.039 176.587 175.510 0.063 0.000 1.050 51 N CA 0.607 53.670 53.050 0.022 0.000 0.906 51 N CB 0.159 38.659 38.487 0.022 0.000 0.968 51 N HN 0.252 nan 8.380 nan 0.000 0.445 52 Y N -0.027 120.241 120.300 -0.053 0.000 2.664 52 Y HA 0.452 5.002 4.550 -0.000 0.000 0.278 52 Y C 1.967 177.840 175.900 -0.045 0.000 1.130 52 Y CA 0.196 58.258 58.100 -0.064 0.000 1.260 52 Y CB -0.119 38.318 38.460 -0.038 0.000 1.369 52 Y HN -0.045 nan 8.280 nan 0.000 0.499 53 A N -0.289 122.506 122.820 -0.041 0.000 1.935 53 A HA 0.395 4.715 4.320 -0.000 0.000 0.214 53 A C 1.769 179.323 177.584 -0.050 0.000 1.178 53 A CA 1.224 53.230 52.037 -0.052 0.000 0.640 53 A CB -0.912 18.123 19.000 0.058 0.000 0.825 53 A HN 1.015 nan 8.150 nan 0.000 0.447 54 G N -1.270 107.502 108.800 -0.046 0.000 2.148 54 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.157 54 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.157 54 G C 0.097 174.984 174.900 -0.022 0.000 1.012 54 G CA -0.134 44.944 45.100 -0.037 0.000 0.677 54 G HN 0.470 nan 8.290 nan 0.000 0.506 55 R N 0.870 121.354 120.500 -0.028 0.000 2.582 55 R HA 0.439 4.779 4.340 -0.000 0.000 0.271 55 R C -2.196 174.087 176.300 -0.028 0.000 1.078 55 R CA -1.113 54.969 56.100 -0.029 0.000 1.127 55 R CB 0.782 31.050 30.300 -0.054 0.000 1.038 55 R HN 0.209 nan 8.270 nan 0.000 0.500 56 P HA 0.070 nan 4.420 nan 0.000 0.282 56 P C -0.436 176.865 177.300 0.002 0.000 1.249 56 P CA -0.410 62.684 63.100 -0.009 0.000 0.806 56 P CB 0.993 32.689 31.700 -0.007 0.000 0.984 57 T N -0.786 113.776 114.554 0.013 0.000 2.882 57 T HA 0.561 4.911 4.350 -0.000 0.000 0.287 57 T C 0.540 175.257 174.700 0.028 0.000 1.014 57 T CA -0.721 61.392 62.100 0.022 0.000 1.049 57 T CB 0.462 69.350 68.868 0.033 0.000 1.001 57 T HN 0.529 nan 8.240 nan 0.000 0.525 58 A N 1.208 124.047 122.820 0.032 0.000 2.313 58 A HA 0.598 4.918 4.320 -0.000 0.000 0.261 58 A C -0.261 177.359 177.584 0.061 0.000 1.090 58 A CA -0.749 51.313 52.037 0.042 0.000 0.807 58 A CB 0.040 19.063 19.000 0.039 0.000 1.055 58 A HN 0.884 nan 8.150 nan 0.000 0.492 59 L N 1.310 122.582 121.223 0.081 0.000 2.353 59 L HA 0.433 4.772 4.340 -0.000 0.000 0.270 59 L C -0.258 176.739 176.870 0.212 0.000 1.003 59 L CA 0.256 55.172 54.840 0.126 0.000 0.862 59 L CB 1.198 43.299 42.059 0.071 0.000 1.221 59 L HN 0.612 nan 8.230 nan 0.000 0.430 60 T N 3.931 118.593 114.554 0.180 0.000 2.743 60 T HA 0.241 4.591 4.350 -0.000 0.000 0.293 60 T C -0.102 174.631 174.700 0.054 0.000 0.945 60 T CA -0.361 61.811 62.100 0.119 0.000 1.030 60 T CB 0.721 69.616 68.868 0.045 0.000 0.912 60 T HN 0.467 nan 8.240 nan 0.000 0.483 61 K N 2.859 123.176 120.400 -0.138 0.000 2.312 61 K HA 0.279 4.599 4.320 -0.000 0.000 0.287 61 K C -0.435 175.983 176.600 -0.303 0.000 1.062 61 K CA -0.632 55.284 56.287 -0.618 0.000 0.934 61 K CB 0.204 32.241 32.500 -0.771 0.000 1.027 61 K HN 0.618 nan 8.250 nan 0.000 0.478 62 C N 4.442 123.585 119.300 -0.262 0.000 2.632 62 C HA 0.063 4.523 4.460 -0.000 0.000 0.415 62 C C 1.493 176.397 174.990 -0.142 0.000 1.332 62 C CA -0.392 58.539 59.018 -0.145 0.000 1.874 62 C CB 0.466 28.143 27.740 -0.106 0.000 2.596 62 C HN 0.955 nan 8.230 nan 0.000 0.590 63 Q N 1.482 121.226 119.800 -0.093 0.000 2.287 63 Q HA 0.015 4.355 4.340 -0.000 0.000 0.201 63 Q C 1.684 177.647 176.000 -0.060 0.000 0.946 63 Q CA 1.417 57.174 55.803 -0.077 0.000 0.868 63 Q CB 0.156 28.863 28.738 -0.053 0.000 0.967 63 Q HN 0.812 nan 8.270 nan 0.000 0.516 64 N N -0.494 118.181 118.700 -0.042 0.000 2.387 64 N HA 0.002 4.741 4.740 -0.000 0.000 0.176 64 N C 1.189 176.638 175.510 -0.101 0.000 1.022 64 N CA 0.212 53.236 53.050 -0.043 0.000 0.883 64 N CB 0.120 38.623 38.487 0.026 0.000 1.019 64 N HN -0.003 nan 8.380 nan 0.000 0.435 65 I N 1.415 121.930 120.570 -0.091 0.000 2.229 65 I HA -0.270 3.899 4.170 -0.000 0.000 0.250 65 I C 1.951 177.991 176.117 -0.128 0.000 1.096 65 I CA 1.558 62.782 61.300 -0.127 0.000 1.358 65 I CB -0.615 37.343 38.000 -0.070 0.000 1.047 65 I HN 0.371 nan 8.210 nan 0.000 0.422 66 T N -2.188 112.305 114.554 -0.102 0.000 3.105 66 T HA 0.491 4.841 4.350 -0.000 0.000 0.253 66 T C 0.792 175.444 174.700 -0.081 0.000 1.047 66 T CA 0.071 62.118 62.100 -0.088 0.000 0.944 66 T CB -0.572 68.249 68.868 -0.078 0.000 1.016 66 T HN 0.279 nan 8.240 nan 0.000 0.544 67 A N 0.596 123.364 122.820 -0.087 0.000 2.546 67 A HA 0.513 4.833 4.320 -0.000 0.000 0.243 67 A C 1.704 179.249 177.584 -0.064 0.000 1.063 67 A CA 0.393 52.388 52.037 -0.070 0.000 0.757 67 A CB -1.069 17.890 19.000 -0.068 0.000 0.991 67 A HN 1.551 nan 8.150 nan 0.000 0.503 68 G N 1.251 110.022 108.800 -0.049 0.000 2.175 68 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.244 68 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.244 68 G C 0.518 175.393 174.900 -0.041 0.000 0.982 68 G CA 1.052 46.126 45.100 -0.043 0.000 0.641 68 G HN 2.371 nan 8.290 nan 0.000 0.527 69 T N -3.405 111.123 114.554 -0.044 0.000 2.858 69 T HA 0.725 5.075 4.350 -0.000 0.000 0.285 69 T C 0.649 175.328 174.700 -0.035 0.000 1.052 69 T CA -0.521 61.555 62.100 -0.040 0.000 1.009 69 T CB 1.682 70.522 68.868 -0.047 0.000 1.241 69 T HN 0.095 nan 8.240 nan 0.000 0.542 70 R N 0.063 120.545 120.500 -0.031 0.000 2.466 70 R HA 0.233 4.573 4.340 -0.000 0.000 0.279 70 R C -0.124 176.162 176.300 -0.023 0.000 0.976 70 R CA -0.231 55.854 56.100 -0.024 0.000 1.081 70 R CB 0.247 30.536 30.300 -0.019 0.000 1.215 70 R HN 0.572 nan 8.270 nan 0.000 0.546 71 T N 1.311 115.846 114.554 -0.031 0.000 2.817 71 T HA 0.155 4.505 4.350 -0.000 0.000 0.293 71 T C 0.158 174.839 174.700 -0.031 0.000 0.964 71 T CA 0.356 62.438 62.100 -0.029 0.000 1.085 71 T CB 1.756 70.600 68.868 -0.039 0.000 0.921 71 T HN -0.095 nan 8.240 nan 0.000 0.502 72 T N 4.563 119.110 114.554 -0.012 0.000 2.770 72 T HA 0.444 4.793 4.350 -0.000 0.000 0.297 72 T C -0.639 174.060 174.700 -0.002 0.000 0.997 72 T CA -0.554 61.533 62.100 -0.022 0.000 0.949 72 T CB 0.474 69.363 68.868 0.035 0.000 0.941 72 T HN 0.236 nan 8.240 nan 0.000 0.457 73 L N 4.955 126.135 121.223 -0.072 0.000 2.307 73 L HA 0.621 4.961 4.340 -0.000 0.000 0.284 73 L C -1.525 175.288 176.870 -0.095 0.000 1.023 73 L CA -0.729 54.092 54.840 -0.032 0.000 0.810 73 L CB 0.566 42.599 42.059 -0.042 0.000 1.231 73 L HN 0.560 nan 8.230 nan 0.000 0.423 74 Y N 4.498 124.793 120.300 -0.007 0.000 2.485 74 Y HA 0.651 5.201 4.550 -0.000 0.000 0.345 74 Y C -0.631 175.272 175.900 0.005 0.000 0.998 74 Y CA -0.627 57.474 58.100 0.001 0.000 1.059 74 Y CB 2.043 40.507 38.460 0.007 0.000 1.234 74 Y HN 0.379 nan 8.280 nan 0.000 0.461 75 L N 3.335 124.667 121.223 0.182 0.000 2.333 75 L HA 0.462 4.802 4.340 -0.000 0.000 0.280 75 L C -0.709 176.227 176.870 0.109 0.000 1.004 75 L CA -1.232 53.673 54.840 0.108 0.000 0.820 75 L CB 1.708 43.801 42.059 0.057 0.000 1.247 75 L HN 0.377 nan 8.230 nan 0.000 0.416 76 K N 3.817 124.269 120.400 0.088 0.000 2.316 76 K HA 0.175 4.495 4.320 -0.000 0.000 0.289 76 K C -0.082 176.555 176.600 0.061 0.000 1.070 76 K CA -0.166 56.167 56.287 0.077 0.000 0.928 76 K CB 0.446 32.990 32.500 0.075 0.000 1.039 76 K HN 0.288 nan 8.250 nan 0.000 0.480 77 R N 4.559 125.093 120.500 0.057 0.000 3.710 77 R HA 0.037 4.377 4.340 -0.000 0.000 0.201 77 R C -0.221 176.107 176.300 0.046 0.000 1.641 77 R CA -0.084 56.044 56.100 0.045 0.000 1.390 77 R CB 0.122 30.445 30.300 0.038 0.000 1.341 77 R HN 0.636 nan 8.270 nan 0.000 0.728 78 E N 1.008 121.242 120.200 0.055 0.000 2.481 78 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 78 E C 1.019 177.658 176.600 0.065 0.000 1.047 78 E CA 0.486 56.930 56.400 0.072 0.000 0.867 78 E CB 0.255 30.019 29.700 0.106 0.000 0.858 78 E HN 0.532 nan 8.360 nan 0.000 0.513 79 D N -0.041 120.388 120.400 0.049 0.000 2.348 79 D HA -0.131 4.509 4.640 -0.000 0.000 0.216 79 D C 1.270 177.585 176.300 0.024 0.000 0.970 79 D CA 0.217 54.239 54.000 0.037 0.000 0.889 79 D CB 0.092 40.907 40.800 0.025 0.000 0.912 79 D HN 0.101 nan 8.370 nan 0.000 0.524 80 L N 0.640 121.878 121.223 0.025 0.000 2.628 80 L HA 0.262 4.602 4.340 -0.000 0.000 0.229 80 L C 0.653 177.534 176.870 0.019 0.000 1.137 80 L CA -0.134 54.716 54.840 0.018 0.000 0.909 80 L CB -0.300 41.768 42.059 0.015 0.000 1.137 80 L HN 0.120 nan 8.230 nan 0.000 0.470 81 L N -0.171 121.067 121.223 0.024 0.000 2.371 81 L HA 0.102 4.442 4.340 -0.000 0.000 0.272 81 L C 0.620 177.502 176.870 0.021 0.000 1.124 81 L CA -0.227 54.627 54.840 0.024 0.000 0.816 81 L CB 0.713 42.790 42.059 0.030 0.000 1.129 81 L HN 0.249 nan 8.230 nan 0.000 0.448 82 H N 3.240 122.255 119.070 -0.092 0.000 3.125 82 H HA 0.026 4.582 4.556 -0.000 0.000 0.310 82 H C 0.875 176.151 175.328 -0.086 0.000 0.980 82 H CA 1.099 57.065 56.048 -0.136 0.000 1.422 82 H CB 0.620 30.208 29.762 -0.290 0.000 1.432 82 H HN 0.876 nan 8.280 nan 0.000 0.577 83 G N 2.679 111.214 108.800 -0.442 0.000 2.307 83 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.210 83 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.210 83 G C 1.010 175.823 174.900 -0.145 0.000 1.005 83 G CA 0.402 45.285 45.100 -0.361 0.000 0.634 83 G HN 1.636 nan 8.290 nan 0.000 0.496 84 G N -0.733 108.020 108.800 -0.079 0.000 2.176 84 G HA2 0.386 4.346 3.960 -0.000 0.000 0.232 84 G HA3 0.386 4.346 3.960 -0.000 0.000 0.232 84 G C 0.595 175.499 174.900 0.006 0.000 0.986 84 G CA 1.140 46.226 45.100 -0.023 0.000 0.643 84 G HN 2.535 nan 8.290 nan 0.000 0.522 85 A N -0.947 121.872 122.820 -0.002 0.000 2.610 85 A HA 0.717 5.037 4.320 -0.000 0.000 0.291 85 A C 0.819 178.422 177.584 0.031 0.000 1.086 85 A CA 0.581 52.649 52.037 0.052 0.000 0.677 85 A CB 0.076 19.097 19.000 0.036 0.000 1.278 85 A HN 1.154 nan 8.150 nan 0.000 0.414 86 H N 0.610 119.695 119.070 0.024 0.000 2.489 86 H HA -0.047 4.508 4.556 -0.000 0.000 0.293 86 H C 0.857 176.219 175.328 0.058 0.000 1.066 86 H CA 1.609 57.680 56.048 0.038 0.000 1.305 86 H CB -0.191 29.592 29.762 0.035 0.000 1.386 86 H HN 0.689 nan 8.280 nan 0.000 0.551 87 K N 0.387 120.381 120.400 -0.677 0.000 2.218 87 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 87 K C 1.955 178.502 176.600 -0.088 0.000 1.046 87 K CA 1.545 57.592 56.287 -0.399 0.000 0.933 87 K CB -0.145 32.192 32.500 -0.272 0.000 0.728 87 K HN 0.318 nan 8.250 nan 0.000 0.454 88 T N 1.655 116.174 114.554 -0.058 0.000 2.788 88 T HA -0.099 4.250 4.350 -0.000 0.000 0.268 88 T C 1.550 176.307 174.700 0.096 0.000 1.044 88 T CA 1.091 63.202 62.100 0.018 0.000 1.139 88 T CB -0.197 68.671 68.868 0.000 0.000 0.867 88 T HN 0.260 nan 8.240 nan 0.000 0.454 89 N N 1.849 120.612 118.700 0.104 0.000 2.021 89 N HA -0.205 4.535 4.740 -0.000 0.000 0.198 89 N C 2.098 177.788 175.510 0.301 0.000 1.041 89 N CA 2.071 55.224 53.050 0.171 0.000 0.862 89 N CB -0.598 37.991 38.487 0.170 0.000 1.048 89 N HN 0.661 nan 8.380 nan 0.000 0.427 90 Q N 1.157 121.126 119.800 0.282 0.000 2.123 90 Q HA -0.040 4.300 4.340 -0.000 0.000 0.199 90 Q C 2.008 178.162 176.000 0.256 0.000 0.966 90 Q CA 1.617 57.629 55.803 0.349 0.000 0.845 90 Q CB -0.604 28.332 28.738 0.329 0.000 0.907 90 Q HN 0.314 nan 8.270 nan 0.000 0.439 91 V N -1.152 118.877 119.914 0.192 0.000 2.490 91 V HA -0.173 3.946 4.120 -0.000 0.000 0.250 91 V C 2.180 178.334 176.094 0.100 0.000 1.061 91 V CA 1.451 63.839 62.300 0.147 0.000 1.064 91 V CB -0.814 31.054 31.823 0.074 0.000 0.670 91 V HN 0.389 nan 8.190 nan 0.000 0.461 92 L N 1.208 122.505 121.223 0.123 0.000 2.017 92 L HA -0.000 4.340 4.340 -0.000 0.000 0.208 92 L C 2.880 179.687 176.870 -0.104 0.000 1.073 92 L CA 1.883 56.781 54.840 0.097 0.000 0.745 92 L CB -1.231 40.979 42.059 0.251 0.000 0.894 92 L HN 0.498 nan 8.230 nan 0.000 0.432 93 G N -1.312 107.254 108.800 -0.390 0.000 2.402 93 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.216 93 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.216 93 G C 1.501 176.203 174.900 -0.330 0.000 1.162 93 G CA 0.182 44.535 45.100 -1.246 0.000 0.777 93 G HN 0.346 nan 8.290 nan 0.000 0.539 94 Q N 0.023 119.867 119.800 0.072 0.000 2.119 94 Q HA -0.006 4.334 4.340 -0.000 0.000 0.201 94 Q C 3.018 179.069 176.000 0.084 0.000 0.972 94 Q CA 1.080 57.026 55.803 0.239 0.000 0.847 94 Q CB -0.200 28.737 28.738 0.332 0.000 0.903 94 Q HN 0.487 nan 8.270 nan 0.000 0.433 95 A N 0.823 123.672 122.820 0.048 0.000 1.930 95 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 95 A C 2.044 179.623 177.584 -0.008 0.000 1.175 95 A CA 0.925 52.977 52.037 0.024 0.000 0.627 95 A CB -0.566 18.442 19.000 0.012 0.000 0.815 95 A HN 0.275 nan 8.150 nan 0.000 0.443 96 L N -1.257 119.943 121.223 -0.038 0.000 2.056 96 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 96 L C 2.516 179.473 176.870 0.145 0.000 1.078 96 L CA 0.720 55.552 54.840 -0.014 0.000 0.749 96 L CB -0.437 41.489 42.059 -0.221 0.000 0.901 96 L HN 0.343 nan 8.230 nan 0.000 0.433 97 L N 0.020 121.349 121.223 0.178 0.000 2.017 97 L HA -0.177 4.162 4.340 -0.000 0.000 0.208 97 L C 2.728 179.572 176.870 -0.044 0.000 1.073 97 L CA 2.033 56.938 54.840 0.107 0.000 0.745 97 L CB -0.964 41.147 42.059 0.086 0.000 0.894 97 L HN 0.179 nan 8.230 nan 0.000 0.432 98 A N -0.583 122.148 122.820 -0.149 0.000 1.859 98 A HA -0.316 4.004 4.320 -0.000 0.000 0.217 98 A C 2.322 179.894 177.584 -0.021 0.000 1.198 98 A CA 2.381 54.323 52.037 -0.159 0.000 0.629 98 A CB -0.610 18.340 19.000 -0.083 0.000 0.830 98 A HN 0.464 nan 8.150 nan 0.000 0.446 99 K N -1.152 119.253 120.400 0.007 0.000 2.063 99 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 99 K C 2.314 178.935 176.600 0.035 0.000 1.048 99 K CA 1.640 57.942 56.287 0.024 0.000 0.928 99 K CB -0.174 32.337 32.500 0.018 0.000 0.713 99 K HN 0.382 nan 8.250 nan 0.000 0.442 100 R N 0.887 121.419 120.500 0.054 0.000 2.105 100 R HA -0.032 4.308 4.340 -0.000 0.000 0.239 100 R C 1.887 178.205 176.300 0.030 0.000 1.135 100 R CA 1.446 57.581 56.100 0.059 0.000 0.967 100 R CB 0.007 30.354 30.300 0.079 0.000 0.861 100 R HN 0.172 nan 8.270 nan 0.000 0.442 101 M N -1.483 118.130 119.600 0.021 0.000 2.556 101 M HA 0.200 4.680 4.480 -0.000 0.000 0.245 101 M C 0.956 177.282 176.300 0.043 0.000 1.128 101 M CA 0.857 56.176 55.300 0.030 0.000 1.069 101 M CB 0.812 33.435 32.600 0.037 0.000 1.469 101 M HN 0.458 nan 8.290 nan 0.000 0.494 102 G N 1.282 110.105 108.800 0.039 0.000 2.143 102 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.249 102 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.249 102 G C -0.087 174.846 174.900 0.055 0.000 0.981 102 G CA -0.053 45.071 45.100 0.041 0.000 0.665 102 G HN 0.299 nan 8.290 nan 0.000 0.528 103 K N 0.783 121.225 120.400 0.071 0.000 2.326 103 K HA 0.577 4.896 4.320 -0.000 0.000 0.275 103 K C 1.506 178.156 176.600 0.084 0.000 1.018 103 K CA 0.404 56.754 56.287 0.104 0.000 0.962 103 K CB 1.297 33.895 32.500 0.163 0.000 0.953 103 K HN 0.379 nan 8.250 nan 0.000 0.475 104 S N 0.898 116.649 115.700 0.085 0.000 2.526 104 S HA 0.204 4.673 4.470 -0.000 0.000 0.220 104 S C -0.066 174.577 174.600 0.072 0.000 1.017 104 S CA -0.300 57.938 58.200 0.064 0.000 0.930 104 S CB 0.168 63.396 63.200 0.047 0.000 0.856 104 S HN 0.564 nan 8.310 nan 0.000 0.497 105 E N 0.456 120.717 120.200 0.101 0.000 2.320 105 E HA 0.605 4.955 4.350 -0.000 0.000 0.264 105 E C -1.301 175.379 176.600 0.132 0.000 0.923 105 E CA -0.921 55.538 56.400 0.099 0.000 0.796 105 E CB 1.617 31.375 29.700 0.095 0.000 1.262 105 E HN 0.153 nan 8.360 nan 0.000 0.428 106 I N 2.493 123.124 120.570 0.103 0.000 2.498 106 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 106 I C -0.587 175.574 176.117 0.074 0.000 1.032 106 I CA -0.466 60.900 61.300 0.110 0.000 1.073 106 I CB 1.402 39.457 38.000 0.092 0.000 1.251 106 I HN 0.466 nan 8.210 nan 0.000 0.426 107 I N 4.767 125.382 120.570 0.074 0.000 2.493 107 I HA 0.780 4.950 4.170 -0.000 0.000 0.298 107 I C 0.043 176.270 176.117 0.183 0.000 0.998 107 I CA -0.585 60.776 61.300 0.101 0.000 1.137 107 I CB 2.095 40.145 38.000 0.084 0.000 1.310 107 I HN 0.651 nan 8.210 nan 0.000 0.445 108 A N 5.118 128.057 122.820 0.199 0.000 2.594 108 A HA 0.694 5.013 4.320 -0.000 0.000 0.295 108 A C -1.210 176.553 177.584 0.298 0.000 1.071 108 A CA -0.595 51.605 52.037 0.272 0.000 0.685 108 A CB 2.099 21.156 19.000 0.095 0.000 1.285 108 A HN 0.699 nan 8.150 nan 0.000 0.405 109 E N 0.656 121.067 120.200 0.352 0.000 2.227 109 E HA 0.766 5.116 4.350 -0.000 0.000 0.268 109 E C -1.315 175.414 176.600 0.214 0.000 0.907 109 E CA -0.570 55.983 56.400 0.257 0.000 0.786 109 E CB 2.080 31.913 29.700 0.222 0.000 1.191 109 E HN 0.554 nan 8.360 nan 0.000 0.411 110 T N 1.115 115.745 114.554 0.127 0.000 3.041 110 T HA 0.555 4.904 4.350 -0.000 0.000 0.321 110 T C 0.148 174.872 174.700 0.041 0.000 1.184 110 T CA 0.065 62.220 62.100 0.092 0.000 1.050 110 T CB 1.264 70.175 68.868 0.072 0.000 1.159 110 T HN 0.532 nan 8.240 nan 0.000 0.469 111 G N 1.668 110.482 108.800 0.022 0.000 2.664 111 G HA2 0.366 4.326 3.960 -0.000 0.000 0.216 111 G HA3 0.366 4.326 3.960 -0.000 0.000 0.216 111 G C 1.572 176.472 174.900 -0.000 0.000 1.243 111 G CA 0.680 45.785 45.100 0.008 0.000 0.859 111 G HN 0.891 nan 8.290 nan 0.000 0.574 112 A N -0.782 122.038 122.820 -0.001 0.000 2.119 112 A HA 0.445 4.765 4.320 -0.000 0.000 0.216 112 A C 2.014 179.593 177.584 -0.008 0.000 1.152 112 A CA 1.686 53.720 52.037 -0.005 0.000 0.708 112 A CB -0.367 18.633 19.000 0.000 0.000 0.805 112 A HN 1.781 nan 8.150 nan 0.000 0.460 113 G N -2.065 106.734 108.800 -0.001 0.000 2.278 113 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.210 113 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.210 113 G C 1.115 176.007 174.900 -0.013 0.000 1.000 113 G CA 0.556 45.648 45.100 -0.013 0.000 0.635 113 G HN 0.218 nan 8.290 nan 0.000 0.495 114 Q N 0.099 119.899 119.800 -0.000 0.000 2.061 114 Q HA -0.122 4.217 4.340 -0.000 0.000 0.204 114 Q C 2.002 177.995 176.000 -0.012 0.000 0.984 114 Q CA 2.389 58.186 55.803 -0.010 0.000 0.846 114 Q CB -0.399 28.339 28.738 0.001 0.000 0.902 114 Q HN 0.829 nan 8.270 nan 0.000 0.421 115 H N -0.589 118.438 119.070 -0.072 0.000 2.428 115 H HA -0.008 4.548 4.556 -0.000 0.000 0.296 115 H C 1.800 177.097 175.328 -0.053 0.000 1.062 115 H CA 1.710 57.711 56.048 -0.079 0.000 1.350 115 H CB -0.308 29.402 29.762 -0.086 0.000 1.403 115 H HN 0.276 nan 8.280 nan 0.000 0.533 116 G N -0.034 108.700 108.800 -0.110 0.000 2.433 116 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 116 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 116 G C 1.852 176.664 174.900 -0.148 0.000 1.186 116 G CA 1.150 46.166 45.100 -0.139 0.000 0.779 116 G HN 0.371 nan 8.290 nan 0.000 0.543 117 V N 1.639 121.492 119.914 -0.103 0.000 2.332 117 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 117 V C 3.351 179.380 176.094 -0.108 0.000 1.055 117 V CA 2.140 64.389 62.300 -0.085 0.000 1.038 117 V CB -0.846 30.937 31.823 -0.066 0.000 0.651 117 V HN 0.489 nan 8.190 nan 0.000 0.450 118 A N -0.669 122.065 122.820 -0.143 0.000 1.933 118 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 118 A C 2.463 179.964 177.584 -0.139 0.000 1.175 118 A CA 2.238 54.195 52.037 -0.134 0.000 0.628 118 A CB -0.565 18.360 19.000 -0.125 0.000 0.814 118 A HN 0.531 nan 8.150 nan 0.000 0.444 119 S N -0.179 115.371 115.700 -0.250 0.000 2.371 119 S HA 0.058 4.528 4.470 -0.000 0.000 0.224 119 S C 2.330 176.874 174.600 -0.093 0.000 1.029 119 S CA 0.978 59.054 58.200 -0.205 0.000 0.978 119 S CB -0.434 62.577 63.200 -0.315 0.000 0.833 119 S HN 0.783 nan 8.310 nan 0.000 0.466 120 A N 2.232 125.000 122.820 -0.086 0.000 1.877 120 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 120 A C 2.220 179.802 177.584 -0.002 0.000 1.186 120 A CA 1.767 53.781 52.037 -0.038 0.000 0.620 120 A CB -0.869 18.111 19.000 -0.033 0.000 0.822 120 A HN 0.530 nan 8.150 nan 0.000 0.443 121 L N -1.722 119.506 121.223 0.009 0.000 2.046 121 L HA 0.107 4.447 4.340 -0.000 0.000 0.208 121 L C 2.375 179.305 176.870 0.100 0.000 1.077 121 L CA 2.294 57.182 54.840 0.080 0.000 0.747 121 L CB -1.187 40.927 42.059 0.092 0.000 0.896 121 L HN 0.182 nan 8.230 nan 0.000 0.432 122 A N -0.662 122.195 122.820 0.062 0.000 2.014 122 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 122 A C 2.411 179.995 177.584 0.000 0.000 1.163 122 A CA 1.546 53.607 52.037 0.040 0.000 0.652 122 A CB -0.797 18.228 19.000 0.042 0.000 0.808 122 A HN 0.532 nan 8.150 nan 0.000 0.449 123 S N -0.307 115.396 115.700 0.004 0.000 2.357 123 S HA 0.025 4.495 4.470 -0.000 0.000 0.221 123 S C 2.354 176.952 174.600 -0.003 0.000 1.031 123 S CA 1.059 59.260 58.200 0.002 0.000 0.982 123 S CB -0.373 62.828 63.200 0.002 0.000 0.853 123 S HN 0.767 nan 8.310 nan 0.000 0.458 124 A N 1.244 124.068 122.820 0.006 0.000 1.902 124 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 124 A C 2.131 179.707 177.584 -0.013 0.000 1.181 124 A CA 1.509 53.551 52.037 0.008 0.000 0.623 124 A CB -0.726 18.293 19.000 0.032 0.000 0.818 124 A HN 0.449 nan 8.150 nan 0.000 0.443 125 L N -0.762 120.439 121.223 -0.036 0.000 2.056 125 L HA 0.027 4.367 4.340 -0.000 0.000 0.207 125 L C 1.806 178.605 176.870 -0.117 0.000 1.078 125 L CA 1.680 56.448 54.840 -0.120 0.000 0.749 125 L CB -0.210 41.675 42.059 -0.290 0.000 0.901 125 L HN 0.344 nan 8.230 nan 0.000 0.433 126 L N -0.137 121.034 121.223 -0.087 0.000 2.628 126 L HA 0.327 4.666 4.340 -0.000 0.000 0.229 126 L C 0.939 177.787 176.870 -0.037 0.000 1.137 126 L CA 0.279 55.078 54.840 -0.069 0.000 0.909 126 L CB -0.574 41.448 42.059 -0.062 0.000 1.137 126 L HN 0.478 nan 8.230 nan 0.000 0.470 127 G N 1.491 110.275 108.800 -0.027 0.000 2.353 127 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.294 127 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.294 127 G C -0.490 174.411 174.900 0.001 0.000 1.077 127 G CA -0.056 45.037 45.100 -0.012 0.000 1.098 127 G HN 0.234 nan 8.290 nan 0.000 0.511 128 L N -0.227 121.000 121.223 0.007 0.000 2.381 128 L HA 0.542 4.882 4.340 -0.000 0.000 0.268 128 L C 0.589 177.471 176.870 0.021 0.000 0.997 128 L CA -1.196 53.657 54.840 0.021 0.000 0.818 128 L CB 1.859 43.937 42.059 0.032 0.000 1.310 128 L HN 0.077 nan 8.230 nan 0.000 0.416 129 K N 1.195 121.612 120.400 0.027 0.000 2.270 129 K HA 0.389 4.709 4.320 -0.000 0.000 0.276 129 K C -0.824 175.788 176.600 0.020 0.000 1.023 129 K CA -0.339 55.960 56.287 0.020 0.000 0.955 129 K CB 1.593 34.107 32.500 0.023 0.000 0.975 129 K HN 0.507 nan 8.250 nan 0.000 0.471 130 C N 3.795 123.097 119.300 0.003 0.000 2.481 130 C HA 0.456 4.916 4.460 -0.000 0.000 0.324 130 C C -1.005 173.961 174.990 -0.041 0.000 1.170 130 C CA -0.733 58.280 59.018 -0.009 0.000 1.361 130 C CB 0.400 28.132 27.740 -0.012 0.000 1.977 130 C HN 1.001 nan 8.230 nan 0.000 0.459 131 R N 5.301 125.762 120.500 -0.066 0.000 2.534 131 R HA 0.834 5.174 4.340 -0.000 0.000 0.301 131 R C -1.542 174.626 176.300 -0.220 0.000 0.961 131 R CA -0.700 55.305 56.100 -0.158 0.000 0.871 131 R CB 1.172 31.356 30.300 -0.194 0.000 1.170 131 R HN 0.645 nan 8.270 nan 0.000 0.446 132 I N 3.004 123.422 120.570 -0.254 0.000 2.404 132 I HA 0.305 4.475 4.170 -0.000 0.000 0.293 132 I C -0.861 175.077 176.117 -0.299 0.000 0.992 132 I CA -1.126 60.056 61.300 -0.196 0.000 1.149 132 I CB 1.395 39.336 38.000 -0.098 0.000 1.315 132 I HN 0.524 nan 8.210 nan 0.000 0.446 133 Y N 6.339 126.646 120.300 0.011 0.000 2.320 133 Y HA 0.624 5.174 4.550 -0.000 0.000 0.334 133 Y C 0.058 175.954 175.900 -0.007 0.000 1.055 133 Y CA -0.449 57.650 58.100 -0.002 0.000 1.143 133 Y CB 1.615 40.072 38.460 -0.005 0.000 1.193 133 Y HN 0.446 nan 8.280 nan 0.000 0.477 134 M N 1.896 121.560 119.600 0.107 0.000 2.386 134 M HA 0.576 5.055 4.480 -0.000 0.000 0.293 134 M C -0.157 176.141 176.300 -0.003 0.000 1.120 134 M CA -0.657 54.664 55.300 0.037 0.000 0.909 134 M CB 1.637 34.233 32.600 -0.007 0.000 1.661 134 M HN 0.796 nan 8.290 nan 0.000 0.452 135 G N 2.420 111.211 108.800 -0.014 0.000 2.254 135 G HA2 0.322 4.282 3.960 -0.000 0.000 0.253 135 G HA3 0.322 4.282 3.960 -0.000 0.000 0.253 135 G C 0.867 175.709 174.900 -0.097 0.000 1.246 135 G CA 0.348 45.418 45.100 -0.050 0.000 0.946 135 G HN 1.105 nan 8.290 nan 0.000 0.474 136 A N 3.142 125.839 122.820 -0.205 0.000 2.009 136 A HA -0.186 4.134 4.320 -0.000 0.000 0.222 136 A C 2.359 179.883 177.584 -0.100 0.000 1.175 136 A CA 2.048 53.916 52.037 -0.283 0.000 0.651 136 A CB -0.253 18.317 19.000 -0.718 0.000 0.815 136 A HN 0.684 nan 8.150 nan 0.000 0.459 137 K N -0.887 119.477 120.400 -0.059 0.000 2.025 137 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 137 K C 1.561 178.148 176.600 -0.022 0.000 1.049 137 K CA 1.424 57.701 56.287 -0.017 0.000 0.933 137 K CB -0.247 32.251 32.500 -0.005 0.000 0.714 137 K HN 0.445 nan 8.250 nan 0.000 0.438 138 D N 0.539 120.921 120.400 -0.030 0.000 2.117 138 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 138 D C 1.984 178.257 176.300 -0.044 0.000 0.987 138 D CA 0.824 54.807 54.000 -0.029 0.000 0.829 138 D CB -0.307 40.478 40.800 -0.025 0.000 0.961 138 D HN -0.077 nan 8.370 nan 0.000 0.460 139 V N 1.291 121.173 119.914 -0.053 0.000 2.282 139 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 139 V C 2.433 178.483 176.094 -0.073 0.000 1.057 139 V CA 1.909 64.169 62.300 -0.066 0.000 1.032 139 V CB -0.455 31.333 31.823 -0.057 0.000 0.645 139 V HN 0.269 nan 8.190 nan 0.000 0.447 140 E N 0.195 120.368 120.200 -0.045 0.000 2.268 140 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 140 E C 2.120 178.692 176.600 -0.046 0.000 0.995 140 E CA 0.880 57.259 56.400 -0.035 0.000 0.836 140 E CB 0.104 29.802 29.700 -0.004 0.000 0.763 140 E HN 0.668 nan 8.360 nan 0.000 0.491 141 R N -0.582 119.893 120.500 -0.042 0.000 2.334 141 R HA 0.139 4.479 4.340 -0.000 0.000 0.216 141 R C 0.735 177.005 176.300 -0.050 0.000 0.905 141 R CA 0.120 56.200 56.100 -0.034 0.000 1.064 141 R CB 0.327 30.621 30.300 -0.011 0.000 1.046 141 R HN -0.093 nan 8.270 nan 0.000 0.508 142 Q N -0.193 119.556 119.800 -0.085 0.000 2.215 142 Q HA 0.313 4.652 4.340 -0.000 0.000 0.337 142 Q C 0.348 176.219 176.000 -0.216 0.000 0.887 142 Q CA -0.091 55.649 55.803 -0.104 0.000 1.134 142 Q CB 1.012 29.706 28.738 -0.072 0.000 1.303 142 Q HN 0.039 nan 8.270 nan 0.000 0.421 143 S N 1.175 116.691 115.700 -0.307 0.000 2.372 143 S HA -0.155 4.314 4.470 -0.000 0.000 0.227 143 S C -0.942 173.093 174.600 -0.943 0.000 1.044 143 S CA 1.766 59.556 58.200 -0.684 0.000 1.050 143 S CB -0.384 62.454 63.200 -0.603 0.000 0.901 143 S HN 0.442 nan 8.310 nan 0.000 0.447 144 P HA -0.099 nan 4.420 nan 0.000 0.213 144 P C 1.134 178.352 177.300 -0.137 0.000 1.176 144 P CA 1.176 64.169 63.100 -0.177 0.000 0.919 144 P CB -0.156 31.554 31.700 0.016 0.000 0.791 145 N N -0.933 117.699 118.700 -0.114 0.000 2.223 145 N HA -0.098 4.642 4.740 -0.000 0.000 0.185 145 N C 1.669 177.126 175.510 -0.089 0.000 1.016 145 N CA 0.896 53.905 53.050 -0.068 0.000 0.863 145 N CB -0.940 37.515 38.487 -0.053 0.000 0.983 145 N HN 0.012 nan 8.380 nan 0.000 0.429 146 V N 0.848 120.646 119.914 -0.193 0.000 2.270 146 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 146 V C 1.958 178.044 176.094 -0.013 0.000 1.043 146 V CA 1.330 63.535 62.300 -0.157 0.000 1.014 146 V CB -0.754 30.908 31.823 -0.269 0.000 0.645 146 V HN 0.055 nan 8.190 nan 0.000 0.447 147 F N 0.681 120.632 119.950 0.001 0.000 2.095 147 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 147 F C 2.594 178.396 175.800 0.002 0.000 1.104 147 F CA 1.656 59.657 58.000 0.002 0.000 1.232 147 F CB -1.193 37.811 39.000 0.006 0.000 0.987 147 F HN 0.016 nan 8.300 nan 0.000 0.475 148 R N -0.114 120.499 120.500 0.187 0.000 2.096 148 R HA -0.227 4.113 4.340 -0.000 0.000 0.240 148 R C 2.319 178.658 176.300 0.064 0.000 1.139 148 R CA 2.003 58.164 56.100 0.101 0.000 0.952 148 R CB -0.359 29.974 30.300 0.054 0.000 0.854 148 R HN 0.242 nan 8.270 nan 0.000 0.436 149 M N -0.325 119.298 119.600 0.038 0.000 2.086 149 M HA -0.208 4.272 4.480 -0.000 0.000 0.261 149 M C 2.292 178.609 176.300 0.028 0.000 1.067 149 M CA 1.821 57.128 55.300 0.013 0.000 1.116 149 M CB -0.207 32.385 32.600 -0.014 0.000 1.348 149 M HN 0.158 nan 8.290 nan 0.000 0.407 150 R N -0.036 120.498 120.500 0.057 0.000 2.070 150 R HA -0.136 4.204 4.340 -0.000 0.000 0.233 150 R C 2.117 178.448 176.300 0.051 0.000 1.137 150 R CA 1.155 57.288 56.100 0.056 0.000 0.945 150 R CB -1.029 29.326 30.300 0.092 0.000 0.845 150 R HN 0.226 nan 8.270 nan 0.000 0.430 151 L N 1.090 122.355 121.223 0.069 0.000 2.103 151 L HA -0.172 4.168 4.340 -0.000 0.000 0.215 151 L C 2.130 179.025 176.870 0.041 0.000 1.080 151 L CA 1.749 56.620 54.840 0.052 0.000 0.764 151 L CB -0.331 41.768 42.059 0.067 0.000 0.890 151 L HN 0.191 nan 8.230 nan 0.000 0.435 152 M N -1.617 118.008 119.600 0.041 0.000 2.633 152 M HA 0.153 4.633 4.480 -0.000 0.000 0.226 152 M C 1.117 177.432 176.300 0.024 0.000 1.137 152 M CA 0.715 56.037 55.300 0.036 0.000 1.020 152 M CB -0.026 32.595 32.600 0.036 0.000 1.675 152 M HN 0.395 nan 8.290 nan 0.000 0.500 153 G N 0.330 109.143 108.800 0.020 0.000 2.136 153 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.242 153 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.242 153 G C 0.007 174.909 174.900 0.003 0.000 0.989 153 G CA 0.111 45.218 45.100 0.012 0.000 0.682 153 G HN 0.689 nan 8.290 nan 0.000 0.522 154 A N 0.021 122.840 122.820 -0.001 0.000 2.303 154 A HA 0.726 5.046 4.320 -0.000 0.000 0.317 154 A C 0.341 177.910 177.584 -0.025 0.000 1.149 154 A CA -0.198 51.828 52.037 -0.019 0.000 0.822 154 A CB 0.542 19.524 19.000 -0.030 0.000 1.131 154 A HN 0.635 nan 8.150 nan 0.000 0.493 155 E N 1.549 121.721 120.200 -0.046 0.000 2.130 155 E HA 0.401 4.751 4.350 -0.000 0.000 0.284 155 E C -1.177 175.365 176.600 -0.097 0.000 1.018 155 E CA -0.600 55.766 56.400 -0.057 0.000 0.817 155 E CB 1.212 30.873 29.700 -0.064 0.000 1.078 155 E HN 0.181 nan 8.360 nan 0.000 0.396 156 V N 5.542 125.413 119.914 -0.071 0.000 2.348 156 V HA 0.197 4.316 4.120 -0.000 0.000 0.270 156 V C -0.146 175.895 176.094 -0.089 0.000 1.037 156 V CA -0.485 61.763 62.300 -0.086 0.000 0.872 156 V CB 0.245 32.041 31.823 -0.045 0.000 1.002 156 V HN 0.601 nan 8.190 nan 0.000 0.464 157 I N 8.755 129.230 120.570 -0.158 0.000 2.307 157 I HA 0.379 4.549 4.170 -0.000 0.000 0.289 157 I C -2.322 173.792 176.117 -0.006 0.000 1.021 157 I CA -1.914 59.328 61.300 -0.097 0.000 1.224 157 I CB 1.549 39.427 38.000 -0.202 0.000 1.376 157 I HN 0.428 nan 8.210 nan 0.000 0.470 158 P HA 0.185 nan 4.420 nan 0.000 0.284 158 P C -0.682 176.535 177.300 -0.139 0.000 1.253 158 P CA -0.448 62.601 63.100 -0.084 0.000 0.800 158 P CB 1.250 32.875 31.700 -0.125 0.000 0.961 159 V N 1.637 121.447 119.914 -0.173 0.000 2.398 159 V HA 0.391 4.511 4.120 -0.000 0.000 0.286 159 V C 0.383 176.314 176.094 -0.272 0.000 1.026 159 V CA -0.066 62.156 62.300 -0.130 0.000 0.868 159 V CB 0.830 32.648 31.823 -0.009 0.000 0.982 159 V HN 0.548 nan 8.190 nan 0.000 0.443 160 H N 2.790 121.883 119.070 0.038 0.000 2.622 160 H HA 0.211 4.766 4.556 -0.000 0.000 0.269 160 H C 1.279 176.617 175.328 0.017 0.000 0.977 160 H CA 0.644 56.707 56.048 0.025 0.000 1.179 160 H CB 0.646 30.422 29.762 0.024 0.000 1.458 160 H HN 0.818 nan 8.280 nan 0.000 0.531 161 S N 0.327 116.088 115.700 0.102 0.000 2.585 161 S HA 0.383 4.853 4.470 -0.000 0.000 0.273 161 S C 1.310 175.929 174.600 0.032 0.000 1.339 161 S CA 0.143 58.379 58.200 0.060 0.000 1.028 161 S CB 1.768 64.992 63.200 0.041 0.000 0.906 161 S HN 0.622 nan 8.310 nan 0.000 0.528 162 G N 2.232 111.045 108.800 0.021 0.000 2.561 162 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.289 162 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.289 162 G C 0.879 175.781 174.900 0.003 0.000 1.169 162 G CA 0.932 46.034 45.100 0.003 0.000 0.980 162 G HN 2.045 nan 8.290 nan 0.000 0.550 163 S N 0.448 116.142 115.700 -0.009 0.000 2.556 163 S HA 0.541 5.011 4.470 -0.000 0.000 0.216 163 S C 1.519 176.118 174.600 -0.002 0.000 0.970 163 S CA 1.366 59.561 58.200 -0.008 0.000 0.912 163 S CB 0.311 63.498 63.200 -0.022 0.000 0.790 163 S HN 2.633 nan 8.310 nan 0.000 0.504 164 A N 0.847 123.665 122.820 -0.004 0.000 2.667 164 A HA -0.070 4.250 4.320 -0.000 0.000 0.298 164 A C 0.702 178.270 177.584 -0.026 0.000 1.483 164 A CA 0.895 52.918 52.037 -0.022 0.000 0.738 164 A CB -2.525 16.466 19.000 -0.016 0.000 1.067 164 A HN 1.273 nan 8.150 nan 0.000 0.451 165 T N -3.701 110.842 114.554 -0.019 0.000 2.645 165 T HA 0.710 5.060 4.350 -0.000 0.000 0.273 165 T C 1.191 175.887 174.700 -0.008 0.000 0.960 165 T CA -0.196 61.895 62.100 -0.015 0.000 1.051 165 T CB 0.688 69.547 68.868 -0.014 0.000 1.366 165 T HN 0.743 nan 8.240 nan 0.000 0.536 166 L N 1.450 122.672 121.223 -0.000 0.000 1.978 166 L HA -0.197 4.143 4.340 -0.000 0.000 0.218 166 L C 2.990 179.863 176.870 0.005 0.000 1.075 166 L CA 2.751 57.599 54.840 0.014 0.000 0.767 166 L CB -0.592 41.493 42.059 0.045 0.000 0.890 166 L HN 0.956 nan 8.230 nan 0.000 0.434 167 K N -0.751 119.648 120.400 -0.000 0.000 2.113 167 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 167 K C 1.381 178.003 176.600 0.038 0.000 1.047 167 K CA 2.113 58.410 56.287 0.017 0.000 0.928 167 K CB -0.577 31.925 32.500 0.004 0.000 0.716 167 K HN 0.460 nan 8.250 nan 0.000 0.446 168 D N 0.889 121.295 120.400 0.011 0.000 2.269 168 D HA -0.055 4.585 4.640 -0.000 0.000 0.208 168 D C 1.906 178.201 176.300 -0.009 0.000 0.963 168 D CA 1.205 55.210 54.000 0.008 0.000 0.864 168 D CB 0.139 40.936 40.800 -0.004 0.000 0.936 168 D HN 0.500 nan 8.370 nan 0.000 0.505 169 A N 0.601 123.419 122.820 -0.003 0.000 1.930 169 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 169 A C 2.466 180.040 177.584 -0.016 0.000 1.176 169 A CA 0.524 52.570 52.037 0.015 0.000 0.632 169 A CB -0.671 18.366 19.000 0.061 0.000 0.819 169 A HN 0.278 nan 8.150 nan 0.000 0.445 170 C N -0.106 119.177 119.300 -0.029 0.000 2.425 170 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 170 C C 2.587 177.598 174.990 0.036 0.000 1.280 170 C CA 1.212 60.206 59.018 -0.039 0.000 1.744 170 C CB -1.866 25.623 27.740 -0.419 0.000 1.989 170 C HN 0.713 nan 8.230 nan 0.000 0.491 171 N N 0.394 119.107 118.700 0.021 0.000 2.142 171 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 171 N C 1.793 177.246 175.510 -0.094 0.000 1.023 171 N CA 0.818 53.891 53.050 0.039 0.000 0.852 171 N CB -0.133 38.400 38.487 0.076 0.000 0.998 171 N HN 0.461 nan 8.380 nan 0.000 0.424 172 E N 0.981 121.050 120.200 -0.218 0.000 2.153 172 E HA -0.110 4.239 4.350 -0.000 0.000 0.194 172 E C 1.969 178.145 176.600 -0.705 0.000 0.988 172 E CA 0.608 56.726 56.400 -0.469 0.000 0.811 172 E CB -0.236 29.080 29.700 -0.639 0.000 0.746 172 E HN 0.368 nan 8.360 nan 0.000 0.466 173 A N 0.891 123.353 122.820 -0.596 0.000 1.902 173 A HA -0.131 4.188 4.320 -0.000 0.000 0.217 173 A C 2.377 179.686 177.584 -0.458 0.000 1.181 173 A CA 1.042 52.752 52.037 -0.544 0.000 0.623 173 A CB -0.637 18.048 19.000 -0.525 0.000 0.818 173 A HN 0.196 nan 8.150 nan 0.000 0.443 174 L N -1.178 119.873 121.223 -0.286 0.000 2.056 174 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 174 L C 2.885 179.763 176.870 0.014 0.000 1.078 174 L CA 1.239 56.046 54.840 -0.055 0.000 0.749 174 L CB -0.461 41.631 42.059 0.056 0.000 0.901 174 L HN 0.357 nan 8.230 nan 0.000 0.433 175 R N -0.134 120.335 120.500 -0.051 0.000 2.080 175 R HA -0.214 4.126 4.340 -0.000 0.000 0.236 175 R C 2.079 178.385 176.300 0.010 0.000 1.137 175 R CA 1.842 57.928 56.100 -0.024 0.000 0.943 175 R CB -0.595 29.667 30.300 -0.062 0.000 0.846 175 R HN 0.332 nan 8.270 nan 0.000 0.431 176 D N 0.109 120.490 120.400 -0.033 0.000 2.092 176 D HA -0.222 4.418 4.640 -0.000 0.000 0.193 176 D C 1.650 178.068 176.300 0.197 0.000 0.994 176 D CA 1.087 55.132 54.000 0.075 0.000 0.828 176 D CB -0.225 40.638 40.800 0.105 0.000 0.963 176 D HN 0.209 nan 8.370 nan 0.000 0.450 177 W N 1.474 122.750 121.300 -0.040 0.000 2.374 177 W HA -0.057 4.603 4.660 0.000 0.000 0.288 177 W C 2.680 179.292 176.519 0.156 0.000 1.218 177 W CA 1.332 58.703 57.345 0.043 0.000 1.245 177 W CB -0.751 28.686 29.460 -0.040 0.000 1.126 177 W HN -0.083 nan 8.180 nan 0.000 0.545 178 S N -0.605 115.188 115.700 0.155 0.000 2.374 178 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 178 S C 1.899 176.609 174.600 0.184 0.000 1.037 178 S CA 1.697 59.935 58.200 0.064 0.000 1.024 178 S CB -0.786 62.437 63.200 0.039 0.000 0.861 178 S HN 0.420 nan 8.310 nan 0.000 0.456 179 G N -0.271 108.617 108.800 0.147 0.000 2.887 179 G HA2 0.080 4.040 3.960 -0.000 0.000 0.211 179 G HA3 0.080 4.040 3.960 -0.000 0.000 0.211 179 G C 1.120 176.021 174.900 0.003 0.000 1.152 179 G CA 0.621 45.780 45.100 0.098 0.000 0.769 179 G HN 0.598 nan 8.290 nan 0.000 0.541 180 S N -0.095 115.642 115.700 0.062 0.000 2.603 180 S HA 0.069 4.539 4.470 -0.000 0.000 0.232 180 S C 1.826 176.423 174.600 -0.006 0.000 1.016 180 S CA 0.054 58.261 58.200 0.012 0.000 0.976 180 S CB -0.598 62.687 63.200 0.142 0.000 0.921 180 S HN 0.511 nan 8.310 nan 0.000 0.516 181 Y N 1.944 122.215 120.300 -0.049 0.000 2.425 181 Y HA -0.092 4.458 4.550 -0.001 0.000 0.285 181 Y C 1.808 177.742 175.900 0.056 0.000 1.170 181 Y CA 0.916 58.927 58.100 -0.148 0.000 1.304 181 Y CB -0.983 37.070 38.460 -0.677 0.000 0.972 181 Y HN 0.124 nan 8.280 nan 0.000 0.558 182 E N 0.836 120.699 120.200 -0.562 0.000 2.033 182 E HA -0.180 4.170 4.350 -0.000 0.000 0.199 182 E C 2.069 178.636 176.600 -0.055 0.000 1.011 182 E CA 2.582 58.768 56.400 -0.358 0.000 0.815 182 E CB -0.597 28.880 29.700 -0.372 0.000 0.755 182 E HN 0.766 nan 8.360 nan 0.000 0.451 183 T N -2.915 111.645 114.554 0.009 0.000 2.959 183 T HA 0.521 4.871 4.350 -0.000 0.000 0.254 183 T C 0.638 175.430 174.700 0.154 0.000 1.003 183 T CA 0.166 62.309 62.100 0.073 0.000 0.950 183 T CB 0.473 69.366 68.868 0.041 0.000 1.090 183 T HN 0.178 nan 8.240 nan 0.000 0.503 184 A N 1.622 124.574 122.820 0.221 0.000 2.295 184 A HA 0.633 4.953 4.320 -0.000 0.000 0.318 184 A C -0.569 177.310 177.584 0.493 0.000 1.134 184 A CA -0.710 51.508 52.037 0.302 0.000 0.827 184 A CB 0.473 19.646 19.000 0.288 0.000 1.136 184 A HN 0.599 nan 8.150 nan 0.000 0.493 185 H N 1.137 120.360 119.070 0.256 0.000 2.538 185 H HA 0.383 4.939 4.556 -0.000 0.000 0.353 185 H C -1.960 173.319 175.328 -0.081 0.000 1.109 185 H CA -0.456 55.715 56.048 0.204 0.000 1.192 185 H CB 1.256 31.118 29.762 0.167 0.000 1.555 185 H HN 0.633 nan 8.280 nan 0.000 0.518 186 Y N 5.904 125.320 120.300 -1.474 0.000 2.425 186 Y HA 0.180 4.729 4.550 -0.000 0.000 0.347 186 Y C -0.403 174.865 175.900 -1.054 0.000 0.976 186 Y CA -1.030 56.273 58.100 -1.329 0.000 1.190 186 Y CB 0.406 37.729 38.460 -1.895 0.000 1.136 186 Y HN 0.650 nan 8.280 nan 0.000 0.517 187 M N 8.648 127.975 119.600 -0.456 0.000 2.923 187 M HA 0.267 4.747 4.480 -0.000 0.000 0.311 187 M C -1.160 174.886 176.300 -0.423 0.000 1.376 187 M CA -0.375 54.762 55.300 -0.272 0.000 1.468 187 M CB -0.242 32.393 32.600 0.059 0.000 1.151 187 M HN 0.704 nan 8.290 nan 0.000 0.517 188 L N 2.834 123.420 121.223 -1.062 0.000 2.490 188 L HA 0.134 4.474 4.340 -0.000 0.000 0.274 188 L C 1.329 177.773 176.870 -0.710 0.000 1.201 188 L CA 0.317 54.480 54.840 -1.129 0.000 0.869 188 L CB 0.972 42.114 42.059 -1.528 0.000 1.123 188 L HN 0.809 nan 8.230 nan 0.000 0.484 189 G N 1.886 110.159 108.800 -0.877 0.000 2.777 189 G HA2 0.010 3.970 3.960 -0.000 0.000 0.211 189 G HA3 0.010 3.970 3.960 -0.000 0.000 0.211 189 G C 0.461 174.975 174.900 -0.645 0.000 1.149 189 G CA 0.599 44.897 45.100 -1.338 0.000 0.785 189 G HN 0.567 nan 8.290 nan 0.000 0.536 190 T N -1.781 112.489 114.554 -0.474 0.000 2.778 190 T HA 0.542 4.891 4.350 -0.000 0.000 0.293 190 T C -0.335 174.235 174.700 -0.217 0.000 1.144 190 T CA 0.184 62.092 62.100 -0.320 0.000 1.010 190 T CB 1.418 70.026 68.868 -0.433 0.000 1.325 190 T HN 0.183 nan 8.240 nan 0.000 0.515 191 A N 1.185 123.931 122.820 -0.123 0.000 3.033 191 A HA 0.688 5.008 4.320 -0.000 0.000 0.250 191 A C 0.606 178.169 177.584 -0.035 0.000 1.633 191 A CA 0.363 52.361 52.037 -0.065 0.000 1.290 191 A CB -1.547 17.429 19.000 -0.040 0.000 1.048 191 A HN 1.069 nan 8.150 nan 0.000 0.648 192 A N -0.869 121.924 122.820 -0.044 0.000 2.548 192 A HA 0.972 5.292 4.320 -0.000 0.000 0.282 192 A C 0.641 178.256 177.584 0.051 0.000 1.288 192 A CA -0.117 51.969 52.037 0.082 0.000 0.748 192 A CB 0.119 19.239 19.000 0.200 0.000 1.339 192 A HN 2.257 nan 8.150 nan 0.000 0.475 193 G N -1.414 107.438 108.800 0.088 0.000 2.725 193 G HA2 0.022 3.982 3.960 -0.000 0.000 0.220 193 G HA3 0.022 3.982 3.960 -0.000 0.000 0.220 193 G C -2.974 171.849 174.900 -0.128 0.000 1.357 193 G CA -0.237 44.634 45.100 -0.382 0.000 0.866 193 G HN 0.953 nan 8.290 nan 0.000 0.548 194 P HA 0.154 nan 4.420 nan 0.000 0.275 194 P C 0.027 177.389 177.300 0.103 0.000 1.228 194 P CA -0.149 62.969 63.100 0.030 0.000 0.786 194 P CB 0.538 32.261 31.700 0.038 0.000 0.927 195 H N 4.657 123.691 119.070 -0.061 0.000 2.871 195 H HA 0.028 4.583 4.556 -0.000 0.000 0.355 195 H C -1.499 173.736 175.328 -0.156 0.000 1.092 195 H CA -0.905 55.075 56.048 -0.113 0.000 1.420 195 H CB 0.731 30.390 29.762 -0.172 0.000 1.400 195 H HN 0.249 nan 8.280 nan 0.000 0.604 196 P HA -0.012 nan 4.420 nan 0.000 0.261 196 P C 0.510 177.443 177.300 -0.612 0.000 1.352 196 P CA 0.158 62.610 63.100 -1.080 0.000 0.891 196 P CB -0.216 30.798 31.700 -1.144 0.000 1.383 197 Y N 1.816 121.921 120.300 -0.326 0.000 2.081 197 Y HA -0.141 4.409 4.550 -0.000 0.000 0.280 197 Y C -0.240 175.518 175.900 -0.236 0.000 1.163 197 Y CA 2.213 60.135 58.100 -0.297 0.000 1.135 197 Y CB -2.587 35.709 38.460 -0.274 0.000 0.970 197 Y HN 0.167 nan 8.280 nan 0.000 0.498 198 P HA -0.133 nan 4.420 nan 0.000 0.218 198 P C 1.459 178.769 177.300 0.016 0.000 1.148 198 P CA 2.246 65.374 63.100 0.047 0.000 0.822 198 P CB -0.064 31.743 31.700 0.178 0.000 0.784 199 T N -1.248 113.297 114.554 -0.015 0.000 2.894 199 T HA 0.064 4.414 4.350 -0.000 0.000 0.258 199 T C 1.745 176.208 174.700 -0.395 0.000 1.043 199 T CA 0.631 62.686 62.100 -0.075 0.000 1.141 199 T CB -0.608 68.236 68.868 -0.039 0.000 0.873 199 T HN 0.028 nan 8.240 nan 0.000 0.449 200 I N 0.876 121.011 120.570 -0.725 0.000 2.163 200 I HA -0.144 4.026 4.170 -0.000 0.000 0.240 200 I C 2.437 178.145 176.117 -0.683 0.000 1.081 200 I CA 0.985 61.579 61.300 -1.177 0.000 1.353 200 I CB -0.363 36.966 38.000 -1.118 0.000 1.054 200 I HN 0.063 nan 8.210 nan 0.000 0.407 201 V N 1.042 120.771 119.914 -0.309 0.000 2.392 201 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 201 V C 2.636 178.733 176.094 0.005 0.000 1.059 201 V CA 2.039 64.294 62.300 -0.076 0.000 1.051 201 V CB -0.844 30.956 31.823 -0.039 0.000 0.658 201 V HN 0.444 nan 8.190 nan 0.000 0.455 202 R N -0.069 120.409 120.500 -0.036 0.000 2.075 202 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 202 R C 2.261 178.622 176.300 0.102 0.000 1.126 202 R CA 1.562 57.681 56.100 0.032 0.000 0.963 202 R CB -0.177 30.129 30.300 0.011 0.000 0.858 202 R HN 0.428 nan 8.270 nan 0.000 0.435 203 E N 0.103 120.341 120.200 0.063 0.000 2.153 203 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 203 E C 1.516 178.388 176.600 0.454 0.000 0.988 203 E CA 0.896 57.423 56.400 0.211 0.000 0.811 203 E CB -0.121 29.729 29.700 0.251 0.000 0.746 203 E HN 0.330 nan 8.360 nan 0.000 0.466 204 F N 0.380 120.485 119.950 0.258 0.000 2.811 204 F HA 0.092 4.619 4.527 -0.000 0.000 0.301 204 F C 1.750 177.737 175.800 0.312 0.000 1.151 204 F CA 0.450 58.670 58.000 0.367 0.000 1.412 204 F CB 0.183 39.343 39.000 0.266 0.000 1.113 204 F HN -0.029 nan 8.300 nan 0.000 0.579 205 Q N -0.595 119.433 119.800 0.380 0.000 2.164 205 Q HA 0.092 4.432 4.340 -0.000 0.000 0.226 205 Q C 2.015 178.135 176.000 0.200 0.000 0.813 205 Q CA -0.008 55.954 55.803 0.265 0.000 0.978 205 Q CB 0.445 29.317 28.738 0.223 0.000 1.149 205 Q HN 0.484 nan 8.270 nan 0.000 0.489 206 R N 0.942 121.568 120.500 0.210 0.000 2.285 206 R HA -0.027 4.313 4.340 -0.000 0.000 0.213 206 R C 1.967 178.339 176.300 0.121 0.000 1.068 206 R CA 1.022 57.217 56.100 0.158 0.000 1.004 206 R CB -0.326 30.071 30.300 0.162 0.000 0.873 206 R HN 0.063 nan 8.270 nan 0.000 0.467 207 M N 0.052 119.722 119.600 0.118 0.000 2.460 207 M HA -0.040 4.439 4.480 -0.000 0.000 0.263 207 M C 1.613 177.948 176.300 0.058 0.000 1.071 207 M CA 1.449 56.786 55.300 0.061 0.000 1.096 207 M CB -0.692 31.917 32.600 0.015 0.000 1.408 207 M HN 0.224 nan 8.290 nan 0.000 0.463 208 I N 1.503 122.125 120.570 0.087 0.000 2.142 208 I HA -0.164 4.006 4.170 -0.000 0.000 0.240 208 I C 2.816 179.002 176.117 0.114 0.000 1.078 208 I CA 1.619 62.975 61.300 0.094 0.000 1.343 208 I CB -1.163 36.898 38.000 0.102 0.000 1.046 208 I HN 0.421 nan 8.210 nan 0.000 0.405 209 G N -0.045 108.835 108.800 0.134 0.000 2.421 209 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 209 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 209 G C 1.532 176.417 174.900 -0.025 0.000 1.143 209 G CA 0.352 45.556 45.100 0.174 0.000 0.784 209 G HN 0.389 nan 8.290 nan 0.000 0.541 210 E N 0.222 120.398 120.200 -0.039 0.000 2.072 210 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 210 E C 2.406 178.979 176.600 -0.044 0.000 0.985 210 E CA 0.917 57.267 56.400 -0.083 0.000 0.801 210 E CB -0.007 29.672 29.700 -0.033 0.000 0.750 210 E HN 0.546 nan 8.360 nan 0.000 0.452 211 E N -0.131 120.071 120.200 0.003 0.000 2.046 211 E HA -0.120 4.229 4.350 -0.000 0.000 0.190 211 E C 2.139 178.759 176.600 0.033 0.000 0.982 211 E CA 1.405 57.813 56.400 0.013 0.000 0.800 211 E CB 0.020 29.733 29.700 0.022 0.000 0.756 211 E HN 0.150 nan 8.360 nan 0.000 0.449 212 T N 1.514 116.116 114.554 0.081 0.000 2.665 212 T HA -0.252 4.097 4.350 -0.000 0.000 0.268 212 T C 1.866 176.662 174.700 0.160 0.000 1.035 212 T CA 1.926 64.107 62.100 0.135 0.000 1.151 212 T CB -0.237 68.785 68.868 0.256 0.000 0.862 212 T HN 0.121 nan 8.240 nan 0.000 0.438 213 K N 1.664 122.153 120.400 0.149 0.000 2.032 213 K HA -0.026 4.294 4.320 -0.000 0.000 0.209 213 K C 2.381 178.995 176.600 0.024 0.000 1.048 213 K CA 1.560 57.898 56.287 0.085 0.000 0.927 213 K CB -0.574 31.734 32.500 -0.321 0.000 0.712 213 K HN 0.248 nan 8.250 nan 0.000 0.441 214 A N 0.589 123.400 122.820 -0.014 0.000 1.898 214 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 214 A C 2.120 179.698 177.584 -0.010 0.000 1.181 214 A CA 1.681 53.709 52.037 -0.014 0.000 0.620 214 A CB -0.574 18.415 19.000 -0.018 0.000 0.819 214 A HN 0.557 nan 8.150 nan 0.000 0.442 215 Q N -1.263 118.531 119.800 -0.009 0.000 2.079 215 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 215 Q C 2.007 177.959 176.000 -0.081 0.000 0.974 215 Q CA 1.453 57.238 55.803 -0.030 0.000 0.840 215 Q CB -0.233 28.492 28.738 -0.021 0.000 0.898 215 Q HN 0.667 nan 8.270 nan 0.000 0.430 216 I N 0.093 120.601 120.570 -0.103 0.000 2.353 216 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 216 I C 1.695 177.757 176.117 -0.091 0.000 1.119 216 I CA 0.727 61.913 61.300 -0.191 0.000 1.417 216 I CB -0.011 37.883 38.000 -0.178 0.000 1.078 216 I HN 0.191 nan 8.210 nan 0.000 0.421 217 L N 0.423 121.630 121.223 -0.027 0.000 2.079 217 L HA -0.259 4.080 4.340 -0.000 0.000 0.210 217 L C 2.118 178.981 176.870 -0.013 0.000 1.081 217 L CA 2.098 56.934 54.840 -0.007 0.000 0.752 217 L CB -1.504 40.559 42.059 0.006 0.000 0.896 217 L HN 0.404 nan 8.230 nan 0.000 0.433 218 D N -0.729 119.659 120.400 -0.019 0.000 2.084 218 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 218 D C 2.094 178.391 176.300 -0.004 0.000 0.985 218 D CA 1.405 55.400 54.000 -0.009 0.000 0.826 218 D CB 0.209 41.005 40.800 -0.008 0.000 0.978 218 D HN 0.162 nan 8.370 nan 0.000 0.456 219 K N -0.593 119.794 120.400 -0.021 0.000 2.167 219 K HA 0.056 4.376 4.320 -0.000 0.000 0.203 219 K C 1.465 178.086 176.600 0.035 0.000 1.052 219 K CA 0.841 57.136 56.287 0.014 0.000 0.956 219 K CB 0.319 32.829 32.500 0.016 0.000 0.735 219 K HN 0.104 nan 8.250 nan 0.000 0.451 220 E N -1.255 118.941 120.200 -0.007 0.000 2.539 220 E HA 0.109 4.458 4.350 -0.000 0.000 0.215 220 E C 0.782 177.391 176.600 0.015 0.000 0.965 220 E CA 0.517 56.930 56.400 0.023 0.000 1.019 220 E CB 1.427 31.135 29.700 0.014 0.000 1.059 220 E HN 0.335 nan 8.360 nan 0.000 0.496 221 G N 2.941 111.744 108.800 0.005 0.000 2.166 221 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.260 221 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.260 221 G C 0.296 175.203 174.900 0.012 0.000 0.986 221 G CA 1.106 46.212 45.100 0.010 0.000 0.683 221 G HN 0.359 nan 8.290 nan 0.000 0.527 222 R N -1.759 118.747 120.500 0.010 0.000 2.692 222 R HA 0.728 5.068 4.340 -0.000 0.000 0.269 222 R C -0.380 175.933 176.300 0.021 0.000 1.030 222 R CA -1.341 54.769 56.100 0.018 0.000 0.882 222 R CB 0.794 31.104 30.300 0.016 0.000 1.250 222 R HN 0.114 nan 8.270 nan 0.000 0.465 223 L N 2.004 123.252 121.223 0.042 0.000 2.452 223 L HA 0.405 4.745 4.340 -0.000 0.000 0.267 223 L C -1.678 175.189 176.870 -0.004 0.000 1.188 223 L CA -1.845 53.035 54.840 0.066 0.000 0.821 223 L CB 0.311 42.441 42.059 0.119 0.000 1.102 223 L HN 0.511 nan 8.230 nan 0.000 0.470 224 P HA 0.030 nan 4.420 nan 0.000 0.274 224 P C -0.534 176.708 177.300 -0.097 0.000 1.260 224 P CA -0.277 62.766 63.100 -0.095 0.000 0.793 224 P CB 0.862 32.463 31.700 -0.165 0.000 1.048 225 D N -1.011 119.344 120.400 -0.075 0.000 2.213 225 D HA 0.194 4.834 4.640 -0.000 0.000 0.205 225 D C 0.552 176.789 176.300 -0.105 0.000 0.961 225 D CA 1.028 54.987 54.000 -0.069 0.000 0.853 225 D CB 0.278 41.052 40.800 -0.042 0.000 0.967 225 D HN 0.471 nan 8.370 nan 0.000 0.496 226 A N 0.088 122.833 122.820 -0.125 0.000 2.589 226 A HA 0.523 4.842 4.320 -0.000 0.000 0.296 226 A C -1.171 176.316 177.584 -0.162 0.000 1.062 226 A CA -0.745 51.202 52.037 -0.151 0.000 0.686 226 A CB 1.538 20.484 19.000 -0.089 0.000 1.282 226 A HN -0.050 nan 8.150 nan 0.000 0.404 227 V N -0.125 119.672 119.914 -0.195 0.000 2.448 227 V HA 0.871 4.991 4.120 -0.000 0.000 0.295 227 V C -0.571 175.549 176.094 0.042 0.000 1.025 227 V CA -0.584 61.649 62.300 -0.112 0.000 0.859 227 V CB 0.804 32.501 31.823 -0.210 0.000 0.988 227 V HN 0.684 nan 8.190 nan 0.000 0.431 228 I N 3.821 124.444 120.570 0.088 0.000 2.603 228 I HA 0.971 5.141 4.170 -0.000 0.000 0.300 228 I C 0.262 176.449 176.117 0.116 0.000 1.017 228 I CA -0.731 60.645 61.300 0.126 0.000 1.098 228 I CB 2.073 40.140 38.000 0.111 0.000 1.279 228 I HN 1.014 nan 8.210 nan 0.000 0.437 229 A N 3.182 126.054 122.820 0.086 0.000 2.566 229 A HA 0.621 4.941 4.320 -0.000 0.000 0.297 229 A C -0.532 177.020 177.584 -0.052 0.000 1.059 229 A CA -0.760 51.261 52.037 -0.027 0.000 0.691 229 A CB 0.815 19.718 19.000 -0.162 0.000 1.282 229 A HN 0.968 nan 8.150 nan 0.000 0.401 230 C N 0.446 119.711 119.300 -0.058 0.000 2.656 230 C HA 0.764 5.224 4.460 -0.000 0.000 0.391 230 C C 0.214 175.128 174.990 -0.127 0.000 1.300 230 C CA -0.504 58.480 59.018 -0.056 0.000 2.302 230 C CB -0.019 27.702 27.740 -0.031 0.000 2.655 230 C HN 0.786 nan 8.230 nan 0.000 0.656 231 V N 3.406 123.248 119.914 -0.120 0.000 2.398 231 V HA 0.535 4.655 4.120 -0.000 0.000 0.282 231 V C 0.864 176.892 176.094 -0.111 0.000 1.014 231 V CA 0.697 62.902 62.300 -0.159 0.000 0.838 231 V CB 0.778 32.491 31.823 -0.184 0.000 1.018 231 V HN 1.276 nan 8.190 nan 0.000 0.432 232 G N 3.243 111.991 108.800 -0.087 0.000 2.615 232 G HA2 0.225 4.184 3.960 -0.000 0.000 0.213 232 G HA3 0.225 4.184 3.960 -0.000 0.000 0.213 232 G C 1.207 176.141 174.900 0.056 0.000 1.215 232 G CA 0.997 46.079 45.100 -0.030 0.000 0.843 232 G HN 0.818 nan 8.290 nan 0.000 0.571 233 G N -1.509 107.279 108.800 -0.022 0.000 2.781 233 G HA2 0.409 4.368 3.960 -0.000 0.000 0.208 233 G HA3 0.409 4.368 3.960 -0.000 0.000 0.208 233 G C 1.029 175.922 174.900 -0.012 0.000 1.099 233 G CA 0.858 45.929 45.100 -0.049 0.000 0.776 233 G HN 1.609 nan 8.290 nan 0.000 0.532 234 G N 0.220 108.994 108.800 -0.042 0.000 2.205 234 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.180 234 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.180 234 G C 1.593 176.557 174.900 0.106 0.000 1.004 234 G CA 1.056 46.183 45.100 0.044 0.000 0.670 234 G HN 1.195 nan 8.290 nan 0.000 0.496 235 S N 1.604 117.322 115.700 0.029 0.000 2.348 235 S HA -0.180 4.290 4.470 -0.000 0.000 0.221 235 S C 2.087 176.713 174.600 0.043 0.000 1.033 235 S CA 2.124 60.364 58.200 0.066 0.000 1.010 235 S CB -0.635 62.629 63.200 0.106 0.000 0.891 235 S HN 1.216 nan 8.310 nan 0.000 0.442 236 N N 3.056 121.695 118.700 -0.102 0.000 2.188 236 N HA 0.017 4.756 4.740 -0.000 0.000 0.184 236 N C 1.780 177.120 175.510 -0.284 0.000 1.018 236 N CA 1.531 54.335 53.050 -0.410 0.000 0.858 236 N CB -0.803 37.008 38.487 -1.126 0.000 0.989 236 N HN 0.515 nan 8.380 nan 0.000 0.426 237 A N 0.539 123.173 122.820 -0.309 0.000 1.858 237 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 237 A C 2.274 179.471 177.584 -0.645 0.000 1.190 237 A CA 1.433 53.132 52.037 -0.564 0.000 0.617 237 A CB -0.950 17.687 19.000 -0.604 0.000 0.827 237 A HN 0.366 nan 8.150 nan 0.000 0.443 238 I N 0.199 120.674 120.570 -0.159 0.000 2.493 238 I HA -0.070 4.100 4.170 -0.000 0.000 0.254 238 I C 2.299 178.415 176.117 -0.002 0.000 1.160 238 I CA 1.171 62.427 61.300 -0.074 0.000 1.445 238 I CB -0.588 37.341 38.000 -0.118 0.000 1.086 238 I HN 0.248 nan 8.210 nan 0.000 0.433 239 G N 0.069 108.866 108.800 -0.004 0.000 2.418 239 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.217 239 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.217 239 G C 1.619 176.577 174.900 0.097 0.000 1.158 239 G CA 1.115 46.257 45.100 0.070 0.000 0.771 239 G HN 0.399 nan 8.290 nan 0.000 0.545 240 M N -0.272 119.357 119.600 0.049 0.000 2.193 240 M HA 0.254 4.734 4.480 -0.000 0.000 0.265 240 M C 1.962 178.530 176.300 0.447 0.000 1.071 240 M CA 0.955 56.367 55.300 0.187 0.000 1.140 240 M CB -0.357 32.306 32.600 0.106 0.000 1.369 240 M HN 0.088 nan 8.290 nan 0.000 0.423 241 F N 0.743 120.815 119.950 0.203 0.000 2.084 241 F HA 0.098 4.625 4.527 -0.000 0.000 0.296 241 F C 2.572 178.508 175.800 0.227 0.000 1.111 241 F CA 0.682 58.819 58.000 0.227 0.000 1.224 241 F CB -2.009 37.090 39.000 0.165 0.000 0.991 241 F HN 0.287 nan 8.300 nan 0.000 0.471 242 A N 0.534 123.564 122.820 0.350 0.000 1.883 242 A HA -0.392 3.928 4.320 -0.000 0.000 0.232 242 A C 1.972 179.641 177.584 0.142 0.000 1.671 242 A CA 2.771 54.933 52.037 0.210 0.000 0.748 242 A CB -1.535 17.556 19.000 0.151 0.000 0.850 242 A HN 0.355 nan 8.150 nan 0.000 0.488 243 D N -2.338 118.091 120.400 0.049 0.000 2.378 243 D HA 0.000 4.640 4.640 -0.000 0.000 0.222 243 D C 1.010 177.158 176.300 -0.254 0.000 0.980 243 D CA 0.725 54.640 54.000 -0.141 0.000 0.907 243 D CB -0.176 40.448 40.800 -0.293 0.000 0.899 243 D HN 0.484 nan 8.370 nan 0.000 0.527 244 F N -0.816 119.183 119.950 0.081 0.000 2.704 244 F HA 0.311 4.837 4.527 -0.000 0.000 0.304 244 F C 1.774 177.587 175.800 0.020 0.000 1.094 244 F CA -0.267 57.758 58.000 0.042 0.000 1.275 244 F CB 0.017 39.035 39.000 0.029 0.000 1.073 244 F HN -0.060 nan 8.300 nan 0.000 0.586 245 I N 0.474 121.159 120.570 0.191 0.000 2.194 245 I HA -0.361 3.809 4.170 -0.000 0.000 0.246 245 I C 1.707 177.879 176.117 0.092 0.000 1.093 245 I CA 1.337 62.711 61.300 0.123 0.000 1.355 245 I CB -0.291 37.789 38.000 0.133 0.000 1.046 245 I HN 0.122 nan 8.210 nan 0.000 0.413 246 N N 0.317 119.068 118.700 0.085 0.000 2.494 246 N HA -0.060 4.680 4.740 -0.000 0.000 0.182 246 N C -0.065 175.483 175.510 0.063 0.000 1.076 246 N CA 0.748 53.837 53.050 0.065 0.000 0.908 246 N CB -0.223 38.295 38.487 0.052 0.000 0.967 246 N HN 0.317 nan 8.380 nan 0.000 0.449 247 D N 0.661 121.115 120.400 0.091 0.000 2.563 247 D HA 0.038 4.677 4.640 -0.000 0.000 0.222 247 D C 1.109 177.451 176.300 0.069 0.000 1.145 247 D CA 0.073 54.132 54.000 0.097 0.000 1.001 247 D CB 0.436 41.344 40.800 0.180 0.000 1.049 247 D HN 0.249 nan 8.370 nan 0.000 0.515 248 T N -1.997 112.581 114.554 0.040 0.000 2.869 248 T HA -0.239 4.111 4.350 -0.000 0.000 0.270 248 T C 1.962 176.662 174.700 -0.001 0.000 1.082 248 T CA 1.376 63.484 62.100 0.014 0.000 1.123 248 T CB -0.094 68.782 68.868 0.012 0.000 0.856 248 T HN 0.254 nan 8.240 nan 0.000 0.499 249 S N 0.473 116.178 115.700 0.009 0.000 2.481 249 S HA 0.094 4.564 4.470 -0.000 0.000 0.231 249 S C 0.732 175.316 174.600 -0.026 0.000 0.996 249 S CA -0.217 57.980 58.200 -0.005 0.000 0.942 249 S CB -0.626 62.579 63.200 0.007 0.000 0.768 249 S HN 0.391 nan 8.310 nan 0.000 0.520 250 V N 2.429 122.327 119.914 -0.026 0.000 2.406 250 V HA 0.602 4.721 4.120 -0.000 0.000 0.272 250 V C 1.036 177.045 176.094 -0.142 0.000 1.043 250 V CA -0.382 61.863 62.300 -0.091 0.000 0.915 250 V CB 0.540 32.307 31.823 -0.093 0.000 0.988 250 V HN 0.455 nan 8.190 nan 0.000 0.466 251 G N 5.291 113.992 108.800 -0.166 0.000 2.432 251 G HA2 0.545 4.504 3.960 -0.000 0.000 0.257 251 G HA3 0.545 4.504 3.960 -0.000 0.000 0.257 251 G C -0.686 174.027 174.900 -0.312 0.000 1.238 251 G CA -0.485 44.497 45.100 -0.197 0.000 0.838 251 G HN 0.634 nan 8.290 nan 0.000 0.547 252 L N 2.255 123.215 121.223 -0.438 0.000 2.325 252 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 252 L C -0.510 175.972 176.870 -0.647 0.000 1.004 252 L CA -0.558 53.789 54.840 -0.821 0.000 0.823 252 L CB 1.715 42.967 42.059 -1.345 0.000 1.236 252 L HN 0.315 nan 8.230 nan 0.000 0.415 253 I N 2.320 122.666 120.570 -0.374 0.000 2.418 253 I HA 0.539 4.708 4.170 -0.000 0.000 0.287 253 I C 0.463 176.555 176.117 -0.042 0.000 1.008 253 I CA -0.237 60.912 61.300 -0.252 0.000 1.104 253 I CB 2.042 39.952 38.000 -0.149 0.000 1.264 253 I HN 0.603 nan 8.210 nan 0.000 0.438 254 G N 5.314 113.931 108.800 -0.304 0.000 2.379 254 G HA2 0.634 4.594 3.960 -0.000 0.000 0.327 254 G HA3 0.634 4.594 3.960 -0.000 0.000 0.327 254 G C -0.972 173.907 174.900 -0.035 0.000 1.145 254 G CA -0.434 44.625 45.100 -0.068 0.000 0.905 254 G HN 0.333 nan 8.290 nan 0.000 0.466 255 V N 2.574 122.486 119.914 -0.004 0.000 2.378 255 V HA 0.335 4.454 4.120 -0.000 0.000 0.288 255 V C -0.058 176.044 176.094 0.013 0.000 1.016 255 V CA -0.757 61.538 62.300 -0.009 0.000 0.840 255 V CB 1.165 32.992 31.823 0.007 0.000 0.994 255 V HN 0.801 nan 8.190 nan 0.000 0.431 256 E N 6.201 126.421 120.200 0.034 0.000 2.248 256 E HA 0.392 4.742 4.350 -0.000 0.000 0.272 256 E C -2.531 174.062 176.600 -0.012 0.000 1.008 256 E CA -2.078 54.321 56.400 -0.001 0.000 0.856 256 E CB 1.564 31.290 29.700 0.043 0.000 1.120 256 E HN 0.422 nan 8.360 nan 0.000 0.397 257 P HA 0.007 nan 4.420 nan 0.000 0.271 257 P C 0.118 177.458 177.300 0.066 0.000 1.226 257 P CA 0.087 63.113 63.100 -0.123 0.000 0.765 257 P CB 0.929 32.447 31.700 -0.304 0.000 0.835 258 G N 2.389 111.275 108.800 0.143 0.000 3.042 258 G HA2 0.275 4.235 3.960 -0.000 0.000 0.212 258 G HA3 0.275 4.235 3.960 -0.000 0.000 0.212 258 G C 0.947 175.944 174.900 0.162 0.000 1.166 258 G CA 0.493 45.664 45.100 0.118 0.000 0.767 258 G HN 0.815 nan 8.290 nan 0.000 0.546 259 G N 0.779 109.676 108.800 0.161 0.000 2.634 259 G HA2 -0.391 3.568 3.960 -0.000 0.000 0.309 259 G HA3 -0.391 3.568 3.960 -0.000 0.000 0.309 259 G C 0.853 175.885 174.900 0.220 0.000 1.265 259 G CA 0.537 45.753 45.100 0.193 0.000 0.998 259 G HN 0.383 nan 8.290 nan 0.000 0.551 260 H N 2.394 121.639 119.070 0.291 0.000 2.556 260 H HA 0.384 4.940 4.556 -0.000 0.000 0.268 260 H C 1.570 176.948 175.328 0.083 0.000 0.996 260 H CA 1.601 57.727 56.048 0.129 0.000 1.157 260 H CB -0.376 29.396 29.762 0.017 0.000 1.355 260 H HN 1.840 nan 8.280 nan 0.000 0.597 261 G N -0.042 108.868 108.800 0.184 0.000 2.535 261 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.662 261 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.662 261 G C 0.463 175.378 174.900 0.025 0.000 1.417 261 G CA -0.427 44.721 45.100 0.082 0.000 0.866 261 G HN -0.008 nan 8.290 nan 0.000 0.647 262 I N 1.554 122.043 120.570 -0.134 0.000 2.091 262 I HA -0.176 3.994 4.170 -0.000 0.000 0.239 262 I C 2.947 178.969 176.117 -0.159 0.000 1.061 262 I CA 2.469 63.550 61.300 -0.366 0.000 1.317 262 I CB -0.940 36.674 38.000 -0.643 0.000 1.031 262 I HN 0.898 nan 8.210 nan 0.000 0.401 263 E N 0.363 120.499 120.200 -0.105 0.000 2.333 263 E HA -0.254 4.096 4.350 -0.000 0.000 0.200 263 E C 1.859 178.466 176.600 0.012 0.000 1.010 263 E CA 1.802 58.179 56.400 -0.038 0.000 0.841 263 E CB -1.019 28.665 29.700 -0.027 0.000 0.757 263 E HN 0.382 nan 8.360 nan 0.000 0.508 264 T N -0.859 113.720 114.554 0.042 0.000 3.023 264 T HA 0.173 4.523 4.350 -0.000 0.000 0.266 264 T C 1.336 176.090 174.700 0.091 0.000 1.093 264 T CA 1.856 63.997 62.100 0.069 0.000 1.129 264 T CB -0.390 68.543 68.868 0.108 0.000 0.899 264 T HN 0.583 nan 8.240 nan 0.000 0.491 265 G N 1.106 110.002 108.800 0.160 0.000 2.320 265 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.242 265 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.242 265 G C 0.163 175.129 174.900 0.109 0.000 1.033 265 G CA 0.222 45.422 45.100 0.167 0.000 0.620 265 G HN 0.564 nan 8.290 nan 0.000 0.517 266 E N 1.577 121.845 120.200 0.113 0.000 1.892 266 E HA 0.507 4.857 4.350 -0.000 0.000 0.271 266 E C 0.420 177.127 176.600 0.179 0.000 1.146 266 E CA 0.078 56.498 56.400 0.034 0.000 1.096 266 E CB -0.093 29.564 29.700 -0.071 0.000 1.155 266 E HN 0.908 nan 8.360 nan 0.000 0.458 267 H N -1.843 117.287 119.070 0.101 0.000 3.038 267 H HA 0.742 5.298 4.556 -0.000 0.000 0.289 267 H C 0.277 175.627 175.328 0.036 0.000 1.510 267 H CA -1.402 54.694 56.048 0.081 0.000 1.227 267 H CB 1.140 30.918 29.762 0.026 0.000 1.880 267 H HN 0.121 nan 8.280 nan 0.000 0.594 268 G N -1.138 107.743 108.800 0.134 0.000 4.921 268 G HA2 0.509 4.469 3.960 -0.000 0.000 0.248 268 G HA3 0.509 4.469 3.960 -0.000 0.000 0.248 268 G C -0.630 174.345 174.900 0.125 0.000 1.026 268 G CA 0.033 45.147 45.100 0.023 0.000 0.825 268 G HN 0.825 nan 8.290 nan 0.000 0.538 269 A N 1.707 124.757 122.820 0.383 0.000 3.047 269 A HA 0.690 5.010 4.320 -0.000 0.000 0.337 269 A C -1.076 176.664 177.584 0.259 0.000 1.143 269 A CA -1.271 50.928 52.037 0.270 0.000 0.905 269 A CB 1.065 20.220 19.000 0.258 0.000 1.088 269 A HN 0.154 nan 8.150 nan 0.000 0.488 270 P HA -0.130 nan 4.420 nan 0.000 0.218 270 P C 1.616 178.909 177.300 -0.012 0.000 1.152 270 P CA 0.404 63.541 63.100 0.062 0.000 0.826 270 P CB 0.193 31.886 31.700 -0.012 0.000 0.790 271 L N 0.301 121.479 121.223 -0.075 0.000 2.013 271 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 271 L C 1.742 178.505 176.870 -0.179 0.000 1.073 271 L CA 2.250 56.980 54.840 -0.183 0.000 0.753 271 L CB -1.501 40.366 42.059 -0.320 0.000 0.890 271 L HN -0.144 nan 8.230 nan 0.000 0.432 272 K N -1.379 118.915 120.400 -0.176 0.000 2.352 272 K HA 0.170 4.490 4.320 -0.000 0.000 0.194 272 K C 0.482 176.661 176.600 -0.702 0.000 1.038 272 K CA 0.398 56.455 56.287 -0.382 0.000 1.023 272 K CB 0.141 32.413 32.500 -0.381 0.000 0.840 272 K HN 0.535 nan 8.250 nan 0.000 0.519 273 H N -0.883 118.196 119.070 0.014 0.000 2.750 273 H HA 0.336 4.892 4.556 -0.000 0.000 0.239 273 H C 0.279 175.668 175.328 0.102 0.000 1.210 273 H CA -0.161 55.911 56.048 0.040 0.000 0.936 273 H CB 0.932 30.671 29.762 -0.039 0.000 2.074 273 H HN 0.042 nan 8.280 nan 0.000 0.622 274 G N 0.258 109.118 108.800 0.099 0.000 2.714 274 G HA2 0.587 4.547 3.960 -0.000 0.000 0.292 274 G HA3 0.587 4.547 3.960 -0.000 0.000 0.292 274 G C -0.850 174.075 174.900 0.042 0.000 1.308 274 G CA -0.803 44.341 45.100 0.074 0.000 0.964 274 G HN 0.079 nan 8.290 nan 0.000 0.484 275 R N -0.604 119.918 120.500 0.037 0.000 2.589 275 R HA 0.550 4.890 4.340 -0.000 0.000 0.293 275 R C -0.216 176.118 176.300 0.056 0.000 0.963 275 R CA -0.583 55.544 56.100 0.044 0.000 0.905 275 R CB 2.015 32.336 30.300 0.035 0.000 1.144 275 R HN 0.341 nan 8.270 nan 0.000 0.459 276 V N 2.629 122.598 119.914 0.092 0.000 2.788 276 V HA 0.313 4.433 4.120 -0.000 0.000 0.307 276 V C 0.962 177.102 176.094 0.077 0.000 1.069 276 V CA 0.759 63.137 62.300 0.130 0.000 1.173 276 V CB 0.946 32.888 31.823 0.199 0.000 0.925 276 V HN 1.009 nan 8.190 nan 0.000 0.492 277 G N 3.742 112.586 108.800 0.072 0.000 2.721 277 G HA2 0.706 4.665 3.960 -0.000 0.000 0.296 277 G HA3 0.706 4.665 3.960 -0.000 0.000 0.296 277 G C -1.522 173.385 174.900 0.012 0.000 1.383 277 G CA -0.808 44.311 45.100 0.031 0.000 0.788 277 G HN 0.545 nan 8.290 nan 0.000 0.500 278 I N 0.723 121.283 120.570 -0.017 0.000 2.439 278 I HA 0.529 4.699 4.170 -0.000 0.000 0.285 278 I C -1.389 174.796 176.117 0.115 0.000 1.021 278 I CA -0.638 60.609 61.300 -0.088 0.000 1.091 278 I CB 1.878 39.687 38.000 -0.319 0.000 1.242 278 I HN 0.570 nan 8.210 nan 0.000 0.439 279 Y N 6.943 127.249 120.300 0.011 0.000 2.620 279 Y HA 0.283 4.833 4.550 -0.000 0.000 0.331 279 Y C -0.286 175.760 175.900 0.243 0.000 1.173 279 Y CA -1.469 56.688 58.100 0.095 0.000 1.076 279 Y CB 0.992 39.480 38.460 0.046 0.000 1.336 279 Y HN 0.470 nan 8.280 nan 0.000 0.459 280 F N 3.938 123.321 119.950 -0.945 0.000 3.091 280 F HA -0.112 4.414 4.527 -0.000 0.000 0.288 280 F C 1.056 176.772 175.800 -0.141 0.000 0.907 280 F CA 2.192 59.805 58.000 -0.646 0.000 1.028 280 F CB -0.968 37.655 39.000 -0.628 0.000 1.022 280 F HN 1.576 nan 8.300 nan 0.000 0.665 281 G N 1.104 109.865 108.800 -0.066 0.000 2.153 281 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.252 281 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.252 281 G C 0.238 175.224 174.900 0.144 0.000 0.994 281 G CA 0.768 45.881 45.100 0.022 0.000 0.698 281 G HN 1.543 nan 8.290 nan 0.000 0.521 282 M N -2.223 117.480 119.600 0.172 0.000 2.569 282 M HA 0.812 5.292 4.480 -0.000 0.000 0.279 282 M C -0.866 175.521 176.300 0.144 0.000 1.253 282 M CA -1.343 54.096 55.300 0.230 0.000 0.867 282 M CB 1.754 34.459 32.600 0.175 0.000 1.727 282 M HN 0.028 nan 8.290 nan 0.000 0.467 283 K N 1.909 122.423 120.400 0.189 0.000 2.281 283 K HA 0.858 5.178 4.320 -0.000 0.000 0.272 283 K C -1.542 175.248 176.600 0.318 0.000 1.048 283 K CA 0.132 56.503 56.287 0.140 0.000 0.898 283 K CB 1.167 33.796 32.500 0.214 0.000 1.128 283 K HN 0.917 nan 8.250 nan 0.000 0.460 284 A N 4.485 127.460 122.820 0.258 0.000 2.586 284 A HA 0.559 4.879 4.320 -0.000 0.000 0.291 284 A C -2.972 174.694 177.584 0.138 0.000 1.062 284 A CA -1.408 50.779 52.037 0.250 0.000 0.666 284 A CB 0.996 20.091 19.000 0.158 0.000 1.281 284 A HN 0.572 nan 8.150 nan 0.000 0.421 285 P HA 0.425 nan 4.420 nan 0.000 0.269 285 P C -0.524 176.776 177.300 -0.000 0.000 1.209 285 P CA 0.458 63.569 63.100 0.018 0.000 0.776 285 P CB 0.491 32.157 31.700 -0.056 0.000 0.876 286 M N -0.240 119.359 119.600 -0.001 0.000 2.880 286 M HA 0.516 4.996 4.480 -0.000 0.000 0.269 286 M C -1.016 175.259 176.300 -0.043 0.000 1.248 286 M CA -1.189 54.088 55.300 -0.038 0.000 0.821 286 M CB 1.447 34.027 32.600 -0.034 0.000 1.650 286 M HN -0.101 nan 8.290 nan 0.000 0.479 287 M N 2.791 122.339 119.600 -0.086 0.000 2.077 287 M HA 0.401 4.881 4.480 -0.000 0.000 0.348 287 M C -1.006 175.231 176.300 -0.105 0.000 1.252 287 M CA 0.192 55.436 55.300 -0.093 0.000 1.096 287 M CB 0.081 32.599 32.600 -0.137 0.000 1.568 287 M HN 0.745 nan 8.290 nan 0.000 0.456 288 Q N 0.962 120.718 119.800 -0.074 0.000 2.462 288 Q HA 0.676 5.016 4.340 -0.000 0.000 0.285 288 Q C -0.452 175.516 176.000 -0.054 0.000 1.035 288 Q CA -1.099 54.655 55.803 -0.081 0.000 0.799 288 Q CB 1.101 29.795 28.738 -0.073 0.000 1.452 288 Q HN 0.629 nan 8.270 nan 0.000 0.404 289 T N -1.958 112.562 114.554 -0.056 0.000 2.698 289 T HA 0.447 4.797 4.350 -0.000 0.000 0.295 289 T C 1.124 175.810 174.700 -0.024 0.000 1.007 289 T CA -0.063 62.015 62.100 -0.037 0.000 0.980 289 T CB 0.679 69.523 68.868 -0.040 0.000 1.036 289 T HN 0.768 nan 8.240 nan 0.000 0.526 290 A N -0.315 122.497 122.820 -0.014 0.000 2.119 290 A HA 0.019 4.338 4.320 -0.000 0.000 0.217 290 A C 1.940 179.518 177.584 -0.010 0.000 1.153 290 A CA 0.979 53.012 52.037 -0.007 0.000 0.692 290 A CB -0.769 18.230 19.000 -0.002 0.000 0.799 290 A HN 0.849 nan 8.150 nan 0.000 0.458 291 D N -1.232 119.158 120.400 -0.017 0.000 2.323 291 D HA 0.161 4.800 4.640 -0.000 0.000 0.209 291 D C 1.431 177.718 176.300 -0.022 0.000 0.973 291 D CA 1.322 55.311 54.000 -0.018 0.000 0.874 291 D CB 0.213 41.001 40.800 -0.020 0.000 0.930 291 D HN 0.559 nan 8.370 nan 0.000 0.521 292 G N 0.458 109.240 108.800 -0.030 0.000 2.148 292 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.203 292 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.203 292 G C 0.153 175.016 174.900 -0.061 0.000 0.993 292 G CA -0.367 44.711 45.100 -0.037 0.000 0.661 292 G HN 0.153 nan 8.290 nan 0.000 0.518 293 Q N 0.454 120.213 119.800 -0.069 0.000 2.293 293 Q HA 0.464 4.804 4.340 -0.000 0.000 0.251 293 Q C 0.899 176.815 176.000 -0.140 0.000 0.930 293 Q CA -0.365 55.379 55.803 -0.098 0.000 0.893 293 Q CB 1.242 29.934 28.738 -0.078 0.000 1.215 293 Q HN 0.393 nan 8.270 nan 0.000 0.425 294 I N 2.096 122.535 120.570 -0.219 0.000 2.496 294 I HA 0.122 4.292 4.170 -0.000 0.000 0.285 294 I C 0.898 176.883 176.117 -0.219 0.000 1.080 294 I CA 0.230 61.356 61.300 -0.291 0.000 1.404 294 I CB 0.203 37.854 38.000 -0.581 0.000 1.403 294 I HN 0.468 nan 8.210 nan 0.000 0.539 295 E N 4.696 124.785 120.200 -0.185 0.000 2.281 295 E HA 0.456 4.806 4.350 -0.000 0.000 0.257 295 E C -0.748 175.764 176.600 -0.148 0.000 0.971 295 E CA -0.841 55.473 56.400 -0.144 0.000 0.839 295 E CB 1.454 31.083 29.700 -0.119 0.000 1.238 295 E HN 0.486 nan 8.360 nan 0.000 0.412 296 E N 0.361 120.493 120.200 -0.113 0.000 2.248 296 E HA 0.327 4.677 4.350 -0.000 0.000 0.272 296 E C -0.908 175.633 176.600 -0.099 0.000 1.008 296 E CA -0.484 55.858 56.400 -0.097 0.000 0.856 296 E CB 1.438 31.106 29.700 -0.054 0.000 1.120 296 E HN 0.156 nan 8.360 nan 0.000 0.397 297 S N 1.123 116.765 115.700 -0.097 0.000 2.554 297 S HA 0.231 4.700 4.470 -0.000 0.000 0.278 297 S C -1.131 173.433 174.600 -0.060 0.000 1.242 297 S CA -0.557 57.582 58.200 -0.102 0.000 1.051 297 S CB 0.316 63.457 63.200 -0.098 0.000 0.986 297 S HN 0.421 nan 8.310 nan 0.000 0.502 298 Y N 1.782 121.998 120.300 -0.139 0.000 2.446 298 Y HA 0.691 5.241 4.550 -0.000 0.000 0.338 298 Y C -0.184 175.646 175.900 -0.117 0.000 1.055 298 Y CA -0.386 57.637 58.100 -0.129 0.000 1.101 298 Y CB 1.495 39.856 38.460 -0.164 0.000 1.221 298 Y HN 0.634 nan 8.280 nan 0.000 0.460 299 S N 5.127 119.782 115.700 -1.741 0.000 2.580 299 S HA 0.212 4.682 4.470 -0.000 0.000 0.281 299 S C -0.187 173.858 174.600 -0.926 0.000 1.129 299 S CA -0.592 56.919 58.200 -1.149 0.000 0.862 299 S CB 0.732 63.648 63.200 -0.473 0.000 1.090 299 S HN 0.840 nan 8.310 nan 0.000 0.451 300 I N 3.641 123.953 120.570 -0.430 0.000 2.335 300 I HA 0.061 4.231 4.170 -0.000 0.000 0.251 300 I C 1.122 177.177 176.117 -0.103 0.000 1.129 300 I CA 2.063 63.286 61.300 -0.129 0.000 1.402 300 I CB -0.431 37.571 38.000 0.004 0.000 1.069 300 I HN 0.681 nan 8.210 nan 0.000 0.424 301 S N 0.326 115.979 115.700 -0.079 0.000 2.430 301 S HA 0.537 5.007 4.470 -0.000 0.000 0.289 301 S C 1.321 175.858 174.600 -0.105 0.000 1.143 301 S CA -0.152 58.022 58.200 -0.045 0.000 1.067 301 S CB 1.187 64.414 63.200 0.046 0.000 0.964 301 S HN 0.400 nan 8.310 nan 0.000 0.485 302 A N 4.461 127.239 122.820 -0.069 0.000 1.972 302 A HA 0.126 4.446 4.320 -0.000 0.000 0.219 302 A C 2.020 179.573 177.584 -0.051 0.000 1.169 302 A CA 1.463 53.462 52.037 -0.063 0.000 0.635 302 A CB -1.264 17.718 19.000 -0.031 0.000 0.810 302 A HN 1.151 nan 8.150 nan 0.000 0.446 303 G N -1.125 107.653 108.800 -0.036 0.000 2.848 303 G HA2 0.201 4.161 3.960 -0.000 0.000 0.208 303 G HA3 0.201 4.161 3.960 -0.000 0.000 0.208 303 G C 0.938 175.813 174.900 -0.041 0.000 1.152 303 G CA 0.351 45.438 45.100 -0.023 0.000 0.789 303 G HN 0.440 nan 8.290 nan 0.000 0.531 304 L N 0.043 121.215 121.223 -0.086 0.000 2.965 304 L HA 0.278 4.618 4.340 -0.000 0.000 0.254 304 L C 0.505 177.325 176.870 -0.083 0.000 1.220 304 L CA -0.149 54.625 54.840 -0.110 0.000 1.023 304 L CB 0.702 42.621 42.059 -0.234 0.000 1.355 304 L HN -0.080 nan 8.230 nan 0.000 0.545 305 D N 0.182 120.550 120.400 -0.052 0.000 2.319 305 D HA 0.005 4.644 4.640 -0.000 0.000 0.230 305 D C 0.249 176.568 176.300 0.032 0.000 1.094 305 D CA 0.067 54.042 54.000 -0.042 0.000 0.856 305 D CB 0.076 40.838 40.800 -0.063 0.000 0.915 305 D HN 0.009 nan 8.370 nan 0.000 0.517 306 F N 2.612 122.505 119.950 -0.095 0.000 2.541 306 F HA 0.143 4.670 4.527 -0.000 0.000 0.378 306 F C -1.329 174.432 175.800 -0.065 0.000 1.068 306 F CA -2.368 55.579 58.000 -0.090 0.000 1.199 306 F CB 0.990 39.936 39.000 -0.091 0.000 1.091 306 F HN -0.073 nan 8.300 nan 0.000 0.555 307 P HA -0.053 nan 4.420 nan 0.000 0.239 307 P C 0.032 177.086 177.300 -0.410 0.000 1.184 307 P CA 0.699 63.577 63.100 -0.369 0.000 0.760 307 P CB 0.331 31.852 31.700 -0.299 0.000 0.884 308 S N -1.836 113.460 115.700 -0.673 0.000 3.132 308 S HA 0.658 5.127 4.470 -0.000 0.000 0.322 308 S C -1.327 173.271 174.600 -0.003 0.000 1.124 308 S CA -0.601 57.402 58.200 -0.329 0.000 0.906 308 S CB 1.357 64.371 63.200 -0.310 0.000 1.349 308 S HN -0.131 nan 8.310 nan 0.000 0.686 309 V N 0.020 120.016 119.914 0.135 0.000 3.216 309 V HA 0.757 4.877 4.120 -0.000 0.000 0.302 309 V C 0.105 176.313 176.094 0.191 0.000 1.286 309 V CA 0.014 62.420 62.300 0.176 0.000 1.048 309 V CB 1.488 33.298 31.823 -0.021 0.000 1.081 309 V HN 1.181 nan 8.190 nan 0.000 0.442 310 G N 3.649 112.556 108.800 0.178 0.000 2.398 310 G HA2 0.391 4.350 3.960 -0.000 0.000 0.246 310 G HA3 0.391 4.350 3.960 -0.000 0.000 0.246 310 G C -1.811 173.087 174.900 -0.003 0.000 1.289 310 G CA -0.478 44.690 45.100 0.114 0.000 0.869 310 G HN 0.663 nan 8.290 nan 0.000 0.543 311 P HA -0.185 nan 4.420 nan 0.000 0.216 311 P C 1.588 178.789 177.300 -0.166 0.000 1.150 311 P CA 1.149 64.275 63.100 0.043 0.000 0.843 311 P CB 0.244 32.136 31.700 0.319 0.000 0.787 312 Q N -1.759 117.640 119.800 -0.668 0.000 2.297 312 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 312 Q C 1.722 177.551 176.000 -0.284 0.000 0.962 312 Q CA 1.153 56.492 55.803 -0.773 0.000 0.879 312 Q CB -0.262 27.781 28.738 -1.159 0.000 0.947 312 Q HN 0.405 nan 8.270 nan 0.000 0.462 313 H N -1.305 117.677 119.070 -0.147 0.000 2.384 313 H HA 0.096 4.652 4.556 -0.000 0.000 0.300 313 H C 1.939 177.100 175.328 -0.278 0.000 1.057 313 H CA 1.010 56.995 56.048 -0.104 0.000 1.370 313 H CB 0.159 29.810 29.762 -0.185 0.000 1.417 313 H HN 0.350 nan 8.280 nan 0.000 0.527 314 A N 0.489 123.130 122.820 -0.298 0.000 1.940 314 A HA -0.246 4.073 4.320 -0.000 0.000 0.219 314 A C 2.070 179.420 177.584 -0.390 0.000 1.176 314 A CA 1.711 53.375 52.037 -0.621 0.000 0.631 314 A CB -0.837 17.416 19.000 -1.245 0.000 0.814 314 A HN 0.590 nan 8.150 nan 0.000 0.446 315 Y N 0.200 120.412 120.300 -0.146 0.000 2.220 315 Y HA -0.012 4.538 4.550 -0.000 0.000 0.291 315 Y C 1.857 177.866 175.900 0.183 0.000 1.129 315 Y CA 1.464 59.718 58.100 0.256 0.000 1.161 315 Y CB -0.344 38.356 38.460 0.399 0.000 0.997 315 Y HN 0.182 nan 8.280 nan 0.000 0.522 316 L N 0.483 121.676 121.223 -0.049 0.000 2.131 316 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 316 L C 2.258 179.132 176.870 0.006 0.000 1.092 316 L CA 1.689 56.485 54.840 -0.073 0.000 0.759 316 L CB -0.649 41.502 42.059 0.153 0.000 0.903 316 L HN 0.307 nan 8.230 nan 0.000 0.435 317 N N -0.129 118.639 118.700 0.113 0.000 2.080 317 N HA -0.206 4.534 4.740 -0.000 0.000 0.189 317 N C 2.089 177.624 175.510 0.042 0.000 1.036 317 N CA 1.750 54.892 53.050 0.154 0.000 0.846 317 N CB -0.149 38.384 38.487 0.078 0.000 1.015 317 N HN 0.289 nan 8.380 nan 0.000 0.423 318 S N 0.548 116.267 115.700 0.031 0.000 2.383 318 S HA -0.189 4.281 4.470 -0.000 0.000 0.229 318 S C 1.959 176.561 174.600 0.002 0.000 1.030 318 S CA 1.418 59.662 58.200 0.072 0.000 1.002 318 S CB -1.035 62.308 63.200 0.238 0.000 0.829 318 S HN 0.579 nan 8.310 nan 0.000 0.467 319 I N -2.260 118.240 120.570 -0.115 0.000 3.684 319 I HA 0.511 4.681 4.170 -0.000 0.000 0.304 319 I C 1.451 177.527 176.117 -0.068 0.000 1.278 319 I CA 0.207 61.438 61.300 -0.115 0.000 1.272 319 I CB -0.774 37.079 38.000 -0.245 0.000 1.029 319 I HN 0.394 nan 8.210 nan 0.000 0.458 320 G N 2.441 111.214 108.800 -0.044 0.000 2.153 320 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.252 320 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.252 320 G C 0.947 175.820 174.900 -0.045 0.000 0.994 320 G CA 0.679 45.763 45.100 -0.027 0.000 0.698 320 G HN 0.545 nan 8.290 nan 0.000 0.521 321 R N 0.380 120.844 120.500 -0.060 0.000 2.127 321 R HA 0.579 4.918 4.340 -0.000 0.000 0.217 321 R C 1.370 177.603 176.300 -0.111 0.000 1.074 321 R CA 2.122 58.180 56.100 -0.070 0.000 0.991 321 R CB -0.144 30.121 30.300 -0.058 0.000 0.895 321 R HN 1.123 nan 8.270 nan 0.000 0.450 322 A N -0.196 122.571 122.820 -0.088 0.000 2.380 322 A HA 0.593 4.913 4.320 -0.000 0.000 0.315 322 A C -1.515 175.948 177.584 -0.201 0.000 1.101 322 A CA -0.886 51.021 52.037 -0.217 0.000 0.771 322 A CB 1.224 20.120 19.000 -0.174 0.000 1.287 322 A HN 0.277 nan 8.150 nan 0.000 0.436 323 D N -0.080 120.076 120.400 -0.406 0.000 2.342 323 D HA 0.548 5.187 4.640 -0.000 0.000 0.243 323 D C -1.619 174.318 176.300 -0.604 0.000 1.019 323 D CA 0.360 54.185 54.000 -0.293 0.000 0.864 323 D CB 1.632 42.327 40.800 -0.175 0.000 1.315 323 D HN 0.420 nan 8.370 nan 0.000 0.468 324 Y N -0.088 120.181 120.300 -0.052 0.000 2.425 324 Y HA 0.424 4.974 4.550 -0.000 0.000 0.344 324 Y C 0.401 176.252 175.900 -0.081 0.000 0.969 324 Y CA -0.875 57.187 58.100 -0.063 0.000 1.052 324 Y CB 1.943 40.372 38.460 -0.052 0.000 1.215 324 Y HN 0.140 nan 8.280 nan 0.000 0.451 325 V N -0.948 118.951 119.914 -0.024 0.000 3.156 325 V HA 0.956 5.076 4.120 -0.000 0.000 0.311 325 V C -0.570 175.530 176.094 0.009 0.000 1.208 325 V CA -1.088 61.184 62.300 -0.047 0.000 1.063 325 V CB 1.741 33.416 31.823 -0.247 0.000 1.098 325 V HN 0.739 nan 8.190 nan 0.000 0.452 326 S N 0.764 116.491 115.700 0.045 0.000 2.568 326 S HA 0.869 5.339 4.470 -0.000 0.000 0.293 326 S C -1.111 173.552 174.600 0.105 0.000 1.089 326 S CA -0.732 57.516 58.200 0.079 0.000 0.945 326 S CB 1.932 65.179 63.200 0.078 0.000 1.077 326 S HN 0.829 nan 8.310 nan 0.000 0.485 327 I N 2.661 123.331 120.570 0.167 0.000 2.498 327 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 327 I C 0.699 176.922 176.117 0.177 0.000 1.032 327 I CA -0.170 61.233 61.300 0.171 0.000 1.073 327 I CB 2.021 40.130 38.000 0.182 0.000 1.251 327 I HN 1.061 nan 8.210 nan 0.000 0.426 328 T N 1.052 115.664 114.554 0.096 0.000 2.828 328 T HA 0.181 4.531 4.350 -0.000 0.000 0.290 328 T C 0.938 175.670 174.700 0.054 0.000 1.019 328 T CA -0.471 61.689 62.100 0.100 0.000 1.031 328 T CB 1.219 70.138 68.868 0.086 0.000 1.001 328 T HN 0.440 nan 8.240 nan 0.000 0.531 329 D N 0.876 121.340 120.400 0.107 0.000 2.127 329 D HA -0.133 4.507 4.640 -0.000 0.000 0.190 329 D C 1.772 178.075 176.300 0.005 0.000 1.000 329 D CA 1.589 55.632 54.000 0.071 0.000 0.839 329 D CB -0.414 40.488 40.800 0.170 0.000 0.955 329 D HN 0.643 nan 8.370 nan 0.000 0.446 330 D N 0.499 120.924 120.400 0.042 0.000 2.149 330 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 330 D C 2.000 178.296 176.300 -0.005 0.000 0.990 330 D CA 0.817 54.829 54.000 0.020 0.000 0.839 330 D CB -0.283 40.538 40.800 0.035 0.000 0.948 330 D HN 0.449 nan 8.370 nan 0.000 0.460 331 E N 0.597 120.788 120.200 -0.014 0.000 2.077 331 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 331 E C 2.147 178.707 176.600 -0.066 0.000 0.989 331 E CA 1.014 57.400 56.400 -0.023 0.000 0.800 331 E CB -0.071 29.625 29.700 -0.007 0.000 0.746 331 E HN 0.209 nan 8.360 nan 0.000 0.452 332 A N 1.217 123.929 122.820 -0.180 0.000 1.902 332 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 332 A C 2.195 179.729 177.584 -0.082 0.000 1.181 332 A CA 1.011 52.882 52.037 -0.276 0.000 0.623 332 A CB -0.645 17.899 19.000 -0.759 0.000 0.818 332 A HN 0.155 nan 8.150 nan 0.000 0.443 333 L N -0.994 120.190 121.223 -0.065 0.000 2.046 333 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 333 L C 2.656 179.572 176.870 0.077 0.000 1.077 333 L CA 1.584 56.415 54.840 -0.015 0.000 0.747 333 L CB -0.278 41.761 42.059 -0.035 0.000 0.896 333 L HN 0.315 nan 8.230 nan 0.000 0.432 334 E N -0.296 119.933 120.200 0.048 0.000 2.106 334 E HA -0.149 4.200 4.350 -0.000 0.000 0.192 334 E C 2.127 178.777 176.600 0.083 0.000 0.984 334 E CA 1.255 57.693 56.400 0.063 0.000 0.806 334 E CB -0.211 29.510 29.700 0.035 0.000 0.750 334 E HN 0.440 nan 8.360 nan 0.000 0.458 335 A N -0.403 122.458 122.820 0.069 0.000 2.014 335 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 335 A C 2.059 179.706 177.584 0.106 0.000 1.163 335 A CA 0.858 52.935 52.037 0.065 0.000 0.652 335 A CB -0.667 18.356 19.000 0.039 0.000 0.808 335 A HN 0.349 nan 8.150 nan 0.000 0.449 336 F N 1.148 121.090 119.950 -0.013 0.000 2.084 336 F HA -0.145 4.381 4.527 -0.000 0.000 0.296 336 F C 2.195 177.996 175.800 0.003 0.000 1.111 336 F CA 2.182 60.179 58.000 -0.006 0.000 1.224 336 F CB -0.135 38.858 39.000 -0.011 0.000 0.991 336 F HN 0.116 nan 8.300 nan 0.000 0.471 337 K N -0.624 119.949 120.400 0.288 0.000 2.057 337 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 337 K C 1.966 178.594 176.600 0.047 0.000 1.049 337 K CA 1.911 58.290 56.287 0.154 0.000 0.931 337 K CB -0.821 31.773 32.500 0.156 0.000 0.714 337 K HN 0.261 nan 8.250 nan 0.000 0.440 338 T N 1.982 116.584 114.554 0.080 0.000 2.788 338 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 338 T C 1.771 176.536 174.700 0.108 0.000 1.044 338 T CA 0.899 63.082 62.100 0.137 0.000 1.139 338 T CB -0.147 68.788 68.868 0.111 0.000 0.867 338 T HN 0.065 nan 8.240 nan 0.000 0.454 339 L N 0.519 121.740 121.223 -0.004 0.000 2.109 339 L HA 0.016 4.355 4.340 -0.000 0.000 0.207 339 L C 2.489 179.297 176.870 -0.104 0.000 1.086 339 L CA 1.391 56.202 54.840 -0.049 0.000 0.760 339 L CB -0.713 41.287 42.059 -0.098 0.000 0.910 339 L HN 0.306 nan 8.230 nan 0.000 0.437 340 C N -0.674 118.515 119.300 -0.185 0.000 2.413 340 C HA -0.170 4.289 4.460 -0.000 0.000 0.278 340 C C 2.854 177.754 174.990 -0.149 0.000 1.224 340 C CA 1.029 59.928 59.018 -0.197 0.000 1.732 340 C CB -0.975 26.628 27.740 -0.228 0.000 2.050 340 C HN 0.501 nan 8.230 nan 0.000 0.463 341 R N -0.645 119.752 120.500 -0.172 0.000 2.152 341 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 341 R C 1.534 177.571 176.300 -0.439 0.000 1.117 341 R CA 1.462 57.380 56.100 -0.303 0.000 0.981 341 R CB -0.158 29.907 30.300 -0.392 0.000 0.870 341 R HN 0.727 nan 8.270 nan 0.000 0.451 342 H N -1.783 117.257 119.070 -0.049 0.000 2.750 342 H HA 0.180 4.735 4.556 -0.000 0.000 0.263 342 H C 0.809 176.107 175.328 -0.051 0.000 0.964 342 H CA 0.144 56.166 56.048 -0.045 0.000 1.205 342 H CB 0.903 30.640 29.762 -0.041 0.000 1.454 342 H HN 0.044 nan 8.280 nan 0.000 0.503 343 E N -0.377 119.835 120.200 0.021 0.000 2.641 343 E HA 0.175 4.525 4.350 -0.000 0.000 0.224 343 E C 0.909 177.485 176.600 -0.040 0.000 0.951 343 E CA 0.533 56.927 56.400 -0.009 0.000 1.102 343 E CB 1.199 30.890 29.700 -0.015 0.000 1.091 343 E HN 0.417 nan 8.360 nan 0.000 0.507 344 G N 2.403 111.166 108.800 -0.063 0.000 2.273 344 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.280 344 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.280 344 G C 0.147 175.001 174.900 -0.077 0.000 1.047 344 G CA 0.556 45.614 45.100 -0.071 0.000 0.869 344 G HN 0.243 nan 8.290 nan 0.000 0.502 345 I N 0.056 120.567 120.570 -0.099 0.000 2.478 345 I HA 0.397 4.566 4.170 -0.000 0.000 0.287 345 I C 0.296 176.302 176.117 -0.184 0.000 1.042 345 I CA -1.051 60.185 61.300 -0.107 0.000 1.067 345 I CB 1.849 39.802 38.000 -0.078 0.000 1.233 345 I HN -0.061 nan 8.210 nan 0.000 0.431 346 I N 8.382 128.836 120.570 -0.192 0.000 2.291 346 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 346 I C -2.162 173.816 176.117 -0.233 0.000 1.064 346 I CA -1.615 59.494 61.300 -0.319 0.000 1.269 346 I CB 0.854 38.730 38.000 -0.206 0.000 1.418 346 I HN 0.229 nan 8.210 nan 0.000 0.485 347 P HA 0.296 nan 4.420 nan 0.000 0.284 347 P C -0.601 176.775 177.300 0.127 0.000 1.258 347 P CA -0.485 62.571 63.100 -0.073 0.000 0.824 347 P CB 1.471 33.132 31.700 -0.065 0.000 1.038 348 A N 2.590 125.499 122.820 0.148 0.000 2.445 348 A HA 0.103 4.423 4.320 -0.000 0.000 0.242 348 A C 1.691 179.428 177.584 0.256 0.000 1.075 348 A CA -0.297 51.858 52.037 0.197 0.000 0.777 348 A CB -0.663 18.413 19.000 0.127 0.000 1.013 348 A HN 0.672 nan 8.150 nan 0.000 0.493 349 L N 0.597 121.952 121.223 0.220 0.000 2.187 349 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 349 L C 2.309 179.318 176.870 0.232 0.000 1.100 349 L CA 1.594 56.535 54.840 0.168 0.000 0.765 349 L CB -0.337 41.738 42.059 0.026 0.000 0.904 349 L HN 0.886 nan 8.230 nan 0.000 0.437 350 E N -0.291 120.015 120.200 0.176 0.000 2.017 350 E HA -0.169 4.180 4.350 -0.000 0.000 0.193 350 E C 2.221 178.934 176.600 0.189 0.000 0.997 350 E CA 1.680 58.170 56.400 0.149 0.000 0.804 350 E CB -0.183 29.554 29.700 0.062 0.000 0.757 350 E HN 0.315 nan 8.360 nan 0.000 0.448 351 S N 0.435 116.217 115.700 0.137 0.000 2.442 351 S HA -0.124 4.346 4.470 -0.000 0.000 0.236 351 S C 2.013 176.693 174.600 0.133 0.000 1.007 351 S CA 0.904 59.167 58.200 0.106 0.000 0.965 351 S CB -0.223 63.021 63.200 0.075 0.000 0.773 351 S HN 0.077 nan 8.310 nan 0.000 0.504 352 S N 1.149 116.950 115.700 0.170 0.000 2.400 352 S HA -0.131 4.338 4.470 -0.000 0.000 0.232 352 S C 1.575 176.216 174.600 0.068 0.000 1.025 352 S CA 1.185 59.461 58.200 0.126 0.000 0.993 352 S CB -0.348 62.949 63.200 0.161 0.000 0.808 352 S HN 0.626 nan 8.310 nan 0.000 0.478 353 H N 1.242 120.350 119.070 0.063 0.000 2.353 353 H HA 0.096 4.652 4.556 -0.000 0.000 0.300 353 H C 2.304 177.671 175.328 0.066 0.000 1.090 353 H CA 1.400 57.480 56.048 0.054 0.000 1.327 353 H CB -0.353 29.425 29.762 0.028 0.000 1.383 353 H HN 0.412 nan 8.280 nan 0.000 0.508 354 A N 0.720 123.645 122.820 0.174 0.000 1.898 354 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 354 A C 2.351 180.007 177.584 0.119 0.000 1.181 354 A CA 1.043 53.155 52.037 0.125 0.000 0.620 354 A CB -0.749 18.298 19.000 0.079 0.000 0.819 354 A HN 0.391 nan 8.150 nan 0.000 0.442 355 L N -0.527 120.749 121.223 0.089 0.000 1.989 355 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 355 L C 2.984 179.887 176.870 0.054 0.000 1.071 355 L CA 1.784 56.660 54.840 0.060 0.000 0.749 355 L CB -0.726 41.359 42.059 0.045 0.000 0.890 355 L HN 0.454 nan 8.230 nan 0.000 0.431 356 A N -0.825 122.027 122.820 0.055 0.000 1.903 356 A HA -0.359 3.961 4.320 -0.000 0.000 0.219 356 A C 2.036 179.655 177.584 0.058 0.000 1.191 356 A CA 2.276 54.336 52.037 0.038 0.000 0.638 356 A CB -1.037 17.970 19.000 0.011 0.000 0.823 356 A HN 0.692 nan 8.150 nan 0.000 0.451 357 H N -0.303 118.779 119.070 0.019 0.000 2.353 357 H HA 0.081 4.637 4.556 -0.000 0.000 0.300 357 H C 2.191 177.522 175.328 0.005 0.000 1.090 357 H CA 1.820 57.878 56.048 0.017 0.000 1.327 357 H CB -0.298 29.480 29.762 0.027 0.000 1.383 357 H HN 0.401 nan 8.280 nan 0.000 0.508 358 A N 0.235 123.053 122.820 -0.004 0.000 1.940 358 A HA -0.121 4.198 4.320 -0.000 0.000 0.219 358 A C 2.210 179.734 177.584 -0.100 0.000 1.176 358 A CA 1.504 53.506 52.037 -0.059 0.000 0.631 358 A CB -0.685 18.320 19.000 0.009 0.000 0.814 358 A HN 0.400 nan 8.150 nan 0.000 0.446 359 L N -0.255 120.925 121.223 -0.071 0.000 2.093 359 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 359 L C 2.331 179.142 176.870 -0.099 0.000 1.085 359 L CA 2.029 56.828 54.840 -0.069 0.000 0.755 359 L CB -0.753 41.282 42.059 -0.040 0.000 0.904 359 L HN 0.446 nan 8.230 nan 0.000 0.435 360 K N -0.934 119.381 120.400 -0.142 0.000 2.025 360 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 360 K C 2.116 178.601 176.600 -0.191 0.000 1.049 360 K CA 1.313 57.505 56.287 -0.158 0.000 0.933 360 K CB -0.050 32.342 32.500 -0.180 0.000 0.714 360 K HN 0.199 nan 8.250 nan 0.000 0.438 361 M N 0.327 119.752 119.600 -0.291 0.000 2.149 361 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 361 M C 2.387 178.615 176.300 -0.120 0.000 1.064 361 M CA 1.609 56.781 55.300 -0.214 0.000 1.102 361 M CB -0.208 32.258 32.600 -0.224 0.000 1.369 361 M HN 0.315 nan 8.290 nan 0.000 0.408 362 M N 0.105 119.640 119.600 -0.108 0.000 2.098 362 M HA -0.163 4.316 4.480 -0.000 0.000 0.262 362 M C 2.141 178.401 176.300 -0.066 0.000 1.072 362 M CA 1.783 57.038 55.300 -0.075 0.000 1.133 362 M CB -0.108 32.450 32.600 -0.070 0.000 1.344 362 M HN 0.073 nan 8.290 nan 0.000 0.414 363 R N 0.198 120.656 120.500 -0.069 0.000 2.081 363 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 363 R C 2.034 178.305 176.300 -0.048 0.000 1.131 363 R CA 1.849 57.916 56.100 -0.055 0.000 0.960 363 R CB -0.372 29.897 30.300 -0.052 0.000 0.856 363 R HN 0.563 nan 8.270 nan 0.000 0.436 364 E N 0.471 120.639 120.200 -0.054 0.000 2.153 364 E HA -0.159 4.190 4.350 -0.000 0.000 0.194 364 E C 0.259 176.837 176.600 -0.036 0.000 0.988 364 E CA 0.931 57.305 56.400 -0.042 0.000 0.811 364 E CB 0.209 29.881 29.700 -0.047 0.000 0.746 364 E HN 0.417 nan 8.360 nan 0.000 0.466 365 Q N -0.219 119.556 119.800 -0.041 0.000 3.230 365 Q HA 0.136 4.475 4.340 -0.000 0.000 0.303 365 Q C -2.196 173.783 176.000 -0.034 0.000 0.884 365 Q CA -1.219 54.564 55.803 -0.033 0.000 0.859 365 Q CB 1.344 30.064 28.738 -0.031 0.000 1.432 365 Q HN 0.065 nan 8.270 nan 0.000 0.403 366 P HA -0.181 nan 4.420 nan 0.000 0.221 366 P C 0.669 177.952 177.300 -0.029 0.000 1.145 366 P CA 1.251 64.330 63.100 -0.034 0.000 0.795 366 P CB 0.566 32.245 31.700 -0.034 0.000 0.775 367 E N -0.437 119.749 120.200 -0.024 0.000 2.479 367 E HA 0.064 4.414 4.350 -0.000 0.000 0.193 367 E C 0.706 177.295 176.600 -0.019 0.000 1.049 367 E CA 0.025 56.413 56.400 -0.020 0.000 0.870 367 E CB -0.368 29.322 29.700 -0.017 0.000 0.944 367 E HN 0.174 nan 8.360 nan 0.000 0.492 368 K N 1.345 121.732 120.400 -0.022 0.000 2.297 368 K HA 0.050 4.370 4.320 -0.000 0.000 0.286 368 K C -0.366 176.222 176.600 -0.020 0.000 1.053 368 K CA -0.175 56.100 56.287 -0.021 0.000 0.940 368 K CB 0.503 32.989 32.500 -0.024 0.000 1.019 368 K HN -0.087 nan 8.250 nan 0.000 0.475 369 E N 4.930 125.121 120.200 -0.015 0.000 2.129 369 E HA -0.006 4.344 4.350 -0.000 0.000 0.283 369 E C -1.144 175.450 176.600 -0.011 0.000 1.080 369 E CA -0.188 56.205 56.400 -0.011 0.000 0.867 369 E CB 0.518 30.214 29.700 -0.007 0.000 1.056 369 E HN 0.562 nan 8.360 nan 0.000 0.404 370 Q N 3.489 123.283 119.800 -0.010 0.000 2.345 370 Q HA 0.401 4.741 4.340 -0.000 0.000 0.275 370 Q C -1.441 174.562 176.000 0.005 0.000 1.063 370 Q CA -1.113 54.685 55.803 -0.009 0.000 0.819 370 Q CB 1.456 30.182 28.738 -0.019 0.000 1.356 370 Q HN 0.385 nan 8.270 nan 0.000 0.418 371 L N 2.962 124.192 121.223 0.011 0.000 2.283 371 L HA 0.447 4.786 4.340 -0.000 0.000 0.281 371 L C -1.853 175.033 176.870 0.025 0.000 1.033 371 L CA -0.588 54.277 54.840 0.042 0.000 0.848 371 L CB 0.905 42.988 42.059 0.040 0.000 1.226 371 L HN 0.625 nan 8.230 nan 0.000 0.429 372 L N 5.308 126.559 121.223 0.047 0.000 2.331 372 L HA 0.660 5.000 4.340 -0.000 0.000 0.275 372 L C -0.474 176.440 176.870 0.072 0.000 1.022 372 L CA -0.522 54.335 54.840 0.028 0.000 0.812 372 L CB 2.139 44.207 42.059 0.015 0.000 1.257 372 L HN 0.264 nan 8.230 nan 0.000 0.435 373 V N 3.432 123.364 119.914 0.030 0.000 2.483 373 V HA 0.527 4.646 4.120 -0.000 0.000 0.297 373 V C -0.369 175.754 176.094 0.049 0.000 1.027 373 V CA -0.744 61.589 62.300 0.055 0.000 0.855 373 V CB 2.090 33.908 31.823 -0.008 0.000 0.995 373 V HN 0.427 nan 8.190 nan 0.000 0.424 374 V N 3.684 123.640 119.914 0.069 0.000 2.532 374 V HA 0.432 4.552 4.120 -0.000 0.000 0.295 374 V C 0.082 176.210 176.094 0.056 0.000 1.041 374 V CA -0.728 61.608 62.300 0.061 0.000 0.926 374 V CB 2.072 33.929 31.823 0.056 0.000 0.992 374 V HN 0.865 nan 8.190 nan 0.000 0.457 375 N N 3.480 122.204 118.700 0.041 0.000 2.469 375 N HA 0.212 4.952 4.740 -0.000 0.000 0.239 375 N C -0.655 174.861 175.510 0.009 0.000 1.053 375 N CA -0.387 52.675 53.050 0.020 0.000 0.937 375 N CB 0.777 39.252 38.487 -0.020 0.000 1.163 375 N HN 0.528 nan 8.380 nan 0.000 0.509 376 L N 3.828 125.066 121.223 0.026 0.000 2.395 376 L HA 0.137 4.477 4.340 -0.000 0.000 0.268 376 L C 1.503 178.390 176.870 0.029 0.000 1.223 376 L CA 0.260 55.117 54.840 0.028 0.000 1.093 376 L CB -0.737 41.341 42.059 0.031 0.000 1.349 376 L HN 0.637 nan 8.230 nan 0.000 0.427 377 S N 1.011 116.713 115.700 0.003 0.000 2.420 377 S HA 0.054 4.524 4.470 -0.000 0.000 0.237 377 S C 0.927 175.610 174.600 0.137 0.000 1.023 377 S CA 0.610 58.817 58.200 0.012 0.000 0.991 377 S CB -0.376 62.753 63.200 -0.119 0.000 0.792 377 S HN 0.684 nan 8.310 nan 0.000 0.488 378 G N 0.396 109.254 108.800 0.096 0.000 2.608 378 G HA2 0.576 4.536 3.960 -0.000 0.000 0.291 378 G HA3 0.576 4.536 3.960 -0.000 0.000 0.291 378 G C -1.481 173.457 174.900 0.063 0.000 1.425 378 G CA -1.358 43.797 45.100 0.091 0.000 0.787 378 G HN 0.471 nan 8.290 nan 0.000 0.484 379 R N -0.960 119.569 120.500 0.049 0.000 2.532 379 R HA 0.654 4.994 4.340 -0.000 0.000 0.272 379 R C 0.743 177.080 176.300 0.061 0.000 1.032 379 R CA -0.246 55.873 56.100 0.033 0.000 1.089 379 R CB 1.513 31.820 30.300 0.012 0.000 1.098 379 R HN 0.648 nan 8.270 nan 0.000 0.526 380 G N 0.339 109.183 108.800 0.075 0.000 3.448 380 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.261 380 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.261 380 G C 0.224 175.197 174.900 0.123 0.000 1.173 380 G CA -0.336 44.870 45.100 0.176 0.000 0.835 380 G HN 0.707 nan 8.290 nan 0.000 0.534 381 D N 1.986 122.411 120.400 0.042 0.000 2.158 381 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 381 D C 2.406 178.687 176.300 -0.032 0.000 0.995 381 D CA 1.250 55.243 54.000 -0.013 0.000 0.846 381 D CB 0.123 40.917 40.800 -0.011 0.000 0.941 381 D HN 0.592 nan 8.370 nan 0.000 0.456 382 K N 0.686 121.100 120.400 0.024 0.000 2.209 382 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 382 K C 0.855 177.482 176.600 0.046 0.000 1.048 382 K CA 1.178 57.495 56.287 0.049 0.000 0.940 382 K CB 0.042 32.574 32.500 0.053 0.000 0.729 382 K HN 0.031 nan 8.250 nan 0.000 0.451 383 D N 0.521 120.940 120.400 0.032 0.000 2.349 383 D HA 0.040 4.680 4.640 -0.000 0.000 0.214 383 D C 1.554 177.810 176.300 -0.072 0.000 1.063 383 D CA -0.006 53.989 54.000 -0.008 0.000 0.847 383 D CB 0.124 40.905 40.800 -0.033 0.000 0.933 383 D HN 0.085 nan 8.370 nan 0.000 0.513 384 I N 0.948 121.432 120.570 -0.144 0.000 2.151 384 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 384 I C 1.831 177.793 176.117 -0.258 0.000 1.080 384 I CA 1.332 62.479 61.300 -0.256 0.000 1.339 384 I CB -0.446 37.242 38.000 -0.519 0.000 1.039 384 I HN -0.101 nan 8.210 nan 0.000 0.409 385 F N 0.151 120.131 119.950 0.049 0.000 2.084 385 F HA -0.203 4.324 4.527 -0.000 0.000 0.296 385 F C 2.830 178.689 175.800 0.099 0.000 1.111 385 F CA 1.710 59.756 58.000 0.076 0.000 1.224 385 F CB -2.030 36.996 39.000 0.044 0.000 0.991 385 F HN 0.156 nan 8.300 nan 0.000 0.471 386 T N -1.314 113.364 114.554 0.206 0.000 2.635 386 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 386 T C 1.892 176.598 174.700 0.010 0.000 1.040 386 T CA 1.851 64.004 62.100 0.089 0.000 1.156 386 T CB -1.294 67.592 68.868 0.029 0.000 0.863 386 T HN 0.106 nan 8.240 nan 0.000 0.430 387 V N 1.528 121.388 119.914 -0.090 0.000 3.078 387 V HA -0.075 4.045 4.120 -0.000 0.000 0.265 387 V C 2.428 178.514 176.094 -0.013 0.000 1.122 387 V CA 1.866 64.055 62.300 -0.186 0.000 1.141 387 V CB -1.207 30.307 31.823 -0.516 0.000 0.735 387 V HN 0.687 nan 8.190 nan 0.000 0.498 388 H N 0.509 119.567 119.070 -0.020 0.000 2.403 388 H HA 0.021 4.577 4.556 -0.000 0.000 0.298 388 H C 0.965 176.314 175.328 0.035 0.000 1.059 388 H CA 1.062 57.127 56.048 0.029 0.000 1.363 388 H CB 0.093 29.901 29.762 0.077 0.000 1.410 388 H HN 0.456 nan 8.280 nan 0.000 0.528 389 D N 0.000 120.377 120.400 -0.038 0.000 6.856 389 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 389 D CA 0.000 53.945 54.000 -0.091 0.000 0.868 389 D CB 0.000 40.806 40.800 0.010 0.000 0.688 389 D HN 0.000 nan 8.370 nan 0.000 0.683