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 1ttq_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 DIFTVHDIL 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 0.000 174.710 174.700 0.016 0.000 1.109 3 T CA 0.000 62.111 62.100 0.019 0.000 1.349 3 T CB 0.000 68.882 68.868 0.023 0.000 0.612 4 L N 0.008 121.256 121.223 0.043 0.000 2.270 4 L HA 0.414 4.754 4.340 -0.001 0.000 0.210 4 L C 0.587 177.475 176.870 0.030 0.000 1.104 4 L CA 0.933 55.789 54.840 0.026 0.000 0.804 4 L CB -0.328 41.745 42.059 0.025 0.000 0.937 4 L HN 0.503 nan 8.230 nan 0.000 0.450 5 L N -0.721 120.545 121.223 0.072 0.000 2.334 5 L HA 0.358 4.698 4.340 -0.001 0.000 0.273 5 L C -0.017 176.775 176.870 -0.131 0.000 1.013 5 L CA -0.860 54.011 54.840 0.053 0.000 0.816 5 L CB 1.094 43.290 42.059 0.228 0.000 1.278 5 L HN -0.076 nan 8.230 nan 0.000 0.431 6 N N 2.616 121.199 118.700 -0.195 0.000 2.440 6 N HA 0.064 4.804 4.740 -0.001 0.000 0.265 6 N C -1.943 173.183 175.510 -0.639 0.000 1.239 6 N CA -1.140 51.719 53.050 -0.318 0.000 0.909 6 N CB 1.294 39.631 38.487 -0.251 0.000 1.066 6 N HN 0.306 nan 8.380 nan 0.000 0.474 7 P HA 0.056 nan 4.420 nan 0.000 0.237 7 P C -0.768 176.054 177.300 -0.797 0.000 1.178 7 P CA 0.860 63.388 63.100 -0.953 0.000 0.766 7 P CB 0.066 31.331 31.700 -0.726 0.000 0.876 8 Y N -1.307 118.686 120.300 -0.512 0.000 2.509 8 Y HA 0.510 5.059 4.550 -0.001 0.000 0.341 8 Y C -0.090 175.414 175.900 -0.660 0.000 1.038 8 Y CA -0.910 56.965 58.100 -0.375 0.000 1.089 8 Y CB 1.221 39.558 38.460 -0.205 0.000 1.241 8 Y HN -0.303 nan 8.280 nan 0.000 0.468 9 F N 1.916 121.893 119.950 0.045 0.000 2.552 9 F HA 0.513 5.039 4.527 -0.001 0.000 0.369 9 F C 0.820 176.499 175.800 -0.201 0.000 1.112 9 F CA -0.360 57.484 58.000 -0.260 0.000 1.129 9 F CB 1.025 39.985 39.000 -0.067 0.000 1.360 9 F HN 0.753 nan 8.300 nan 0.000 0.473 10 G N 2.636 111.278 108.800 -0.262 0.000 2.687 10 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.303 10 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.303 10 G C 1.131 176.038 174.900 0.012 0.000 1.209 10 G CA 0.636 45.757 45.100 0.035 0.000 0.968 10 G HN 0.563 nan 8.290 nan 0.000 0.549 11 E N 0.708 120.857 120.200 -0.086 0.000 2.526 11 E HA 0.313 4.662 4.350 -0.001 0.000 0.208 11 E C 0.119 176.663 176.600 -0.093 0.000 0.997 11 E CA -0.105 56.135 56.400 -0.266 0.000 0.961 11 E CB 0.315 29.727 29.700 -0.480 0.000 1.030 11 E HN 0.414 nan 8.360 nan 0.000 0.483 12 F N 1.220 121.403 119.950 0.388 0.000 2.399 12 F HA 0.611 5.138 4.527 -0.001 0.000 0.334 12 F C 1.337 177.363 175.800 0.376 0.000 1.097 12 F CA 0.581 58.797 58.000 0.360 0.000 1.076 12 F CB 1.851 41.029 39.000 0.297 0.000 1.162 12 F HN 0.171 nan 8.300 nan 0.000 0.495 13 G N 0.482 109.518 108.800 0.394 0.000 2.217 13 G HA2 0.467 4.427 3.960 -0.001 0.000 0.173 13 G HA3 0.467 4.427 3.960 -0.001 0.000 0.173 13 G C -0.173 174.659 174.900 -0.113 0.000 1.324 13 G CA 0.055 45.211 45.100 0.093 0.000 1.225 13 G HN 1.751 nan 8.290 nan 0.000 0.494 14 G N -1.201 107.196 108.800 -0.672 0.000 2.627 14 G HA2 0.328 4.287 3.960 -0.001 0.000 0.214 14 G HA3 0.328 4.287 3.960 -0.001 0.000 0.214 14 G C -0.050 174.761 174.900 -0.148 0.000 1.331 14 G CA 0.504 45.261 45.100 -0.572 0.000 0.891 14 G HN 1.606 nan 8.290 nan 0.000 0.539 15 M N -0.019 119.468 119.600 -0.188 0.000 3.269 15 M HA 0.291 4.771 4.480 -0.001 0.000 0.340 15 M C -1.009 175.227 176.300 -0.106 0.000 1.662 15 M CA -0.064 55.194 55.300 -0.069 0.000 0.547 15 M CB 1.216 33.761 32.600 -0.092 0.000 1.449 15 M HN 0.419 nan 8.290 nan 0.000 0.459 16 Y N 1.345 121.673 120.300 0.047 0.000 2.830 16 Y HA 0.311 4.861 4.550 -0.001 0.000 0.371 16 Y C 0.564 176.481 175.900 0.030 0.000 1.246 16 Y CA -0.633 57.495 58.100 0.046 0.000 1.890 16 Y CB -0.290 38.209 38.460 0.065 0.000 1.995 16 Y HN 0.246 nan 8.280 nan 0.000 0.430 17 V N -1.902 118.063 119.914 0.085 0.000 2.994 17 V HA 0.693 4.813 4.120 -0.001 0.000 0.318 17 V C -2.302 173.796 176.094 0.007 0.000 1.085 17 V CA -3.374 58.954 62.300 0.047 0.000 0.998 17 V CB 1.091 32.935 31.823 0.035 0.000 1.063 17 V HN 0.093 nan 8.190 nan 0.000 0.447 18 P HA 0.070 nan 4.420 nan 0.000 0.264 18 P C 0.474 177.739 177.300 -0.059 0.000 1.179 18 P CA 0.272 63.354 63.100 -0.030 0.000 0.763 18 P CB 0.440 32.118 31.700 -0.036 0.000 0.806 19 Q N 2.844 122.612 119.800 -0.052 0.000 2.173 19 Q HA -0.203 4.136 4.340 -0.001 0.000 0.208 19 Q C 1.625 177.565 176.000 -0.099 0.000 0.989 19 Q CA 1.642 57.405 55.803 -0.066 0.000 0.872 19 Q CB -0.808 27.904 28.738 -0.045 0.000 0.909 19 Q HN 0.599 nan 8.270 nan 0.000 0.420 20 I N -0.864 119.646 120.570 -0.100 0.000 2.454 20 I HA -0.216 3.953 4.170 -0.001 0.000 0.254 20 I C 1.263 177.210 176.117 -0.283 0.000 1.156 20 I CA 0.883 62.105 61.300 -0.131 0.000 1.433 20 I CB 0.158 38.113 38.000 -0.075 0.000 1.082 20 I HN 0.242 nan 8.210 nan 0.000 0.432 21 L N -0.173 120.876 121.223 -0.289 0.000 2.492 21 L HA -0.040 4.300 4.340 -0.001 0.000 0.223 21 L C 2.293 178.922 176.870 -0.401 0.000 1.132 21 L CA 0.009 54.576 54.840 -0.455 0.000 0.850 21 L CB -0.300 41.587 42.059 -0.287 0.000 0.966 21 L HN 0.247 nan 8.230 nan 0.000 0.454 22 M N 0.297 119.744 119.600 -0.254 0.000 2.159 22 M HA -0.099 4.381 4.480 -0.001 0.000 0.263 22 M C -0.344 175.830 176.300 -0.210 0.000 1.063 22 M CA 1.851 57.041 55.300 -0.184 0.000 1.110 22 M CB -1.714 30.813 32.600 -0.122 0.000 1.374 22 M HN 0.093 nan 8.290 nan 0.000 0.411 23 P HA -0.024 nan 4.420 nan 0.000 0.219 23 P C 1.219 178.360 177.300 -0.265 0.000 1.150 23 P CA 1.596 64.573 63.100 -0.204 0.000 0.814 23 P CB -0.143 31.479 31.700 -0.129 0.000 0.787 24 A N 0.728 123.199 122.820 -0.582 0.000 1.858 24 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 24 A C 2.412 179.892 177.584 -0.175 0.000 1.190 24 A CA 1.521 53.230 52.037 -0.546 0.000 0.617 24 A CB -1.647 16.585 19.000 -1.280 0.000 0.827 24 A HN 0.120 nan 8.150 nan 0.000 0.443 25 L N -0.204 120.930 121.223 -0.148 0.000 2.083 25 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 25 L C 2.171 179.013 176.870 -0.046 0.000 1.083 25 L CA 1.242 56.075 54.840 -0.011 0.000 0.752 25 L CB -0.607 41.454 42.059 0.004 0.000 0.899 25 L HN 0.437 nan 8.230 nan 0.000 0.433 26 N N -0.461 118.206 118.700 -0.056 0.000 2.409 26 N HA -0.170 4.570 4.740 -0.001 0.000 0.179 26 N C 1.837 177.340 175.510 -0.013 0.000 1.032 26 N CA 0.645 53.676 53.050 -0.031 0.000 0.898 26 N CB 0.031 38.500 38.487 -0.029 0.000 0.971 26 N HN 0.499 nan 8.380 nan 0.000 0.441 27 Q N 1.069 120.869 119.800 0.001 0.000 2.046 27 Q HA -0.133 4.207 4.340 -0.001 0.000 0.200 27 Q C 2.058 178.087 176.000 0.049 0.000 0.975 27 Q CA 0.982 56.808 55.803 0.039 0.000 0.836 27 Q CB -0.150 28.636 28.738 0.080 0.000 0.896 27 Q HN 0.156 nan 8.270 nan 0.000 0.428 28 L N 1.801 123.063 121.223 0.065 0.000 2.042 28 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 28 L C 2.373 179.227 176.870 -0.027 0.000 1.076 28 L CA 2.381 57.247 54.840 0.043 0.000 0.749 28 L CB -0.703 41.373 42.059 0.029 0.000 0.893 28 L HN 0.409 nan 8.230 nan 0.000 0.432 29 E N -1.172 118.989 120.200 -0.065 0.000 2.150 29 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 29 E C 1.988 178.609 176.600 0.036 0.000 0.985 29 E CA 0.920 57.295 56.400 -0.041 0.000 0.814 29 E CB -0.048 29.605 29.700 -0.078 0.000 0.752 29 E HN 0.550 nan 8.360 nan 0.000 0.466 30 E N 0.171 120.378 120.200 0.011 0.000 2.047 30 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 30 E C 2.004 178.592 176.600 -0.020 0.000 0.987 30 E CA 0.903 57.301 56.400 -0.003 0.000 0.799 30 E CB -0.097 29.602 29.700 -0.002 0.000 0.752 30 E HN 0.345 nan 8.360 nan 0.000 0.449 31 A N 0.994 123.812 122.820 -0.004 0.000 1.883 31 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 31 A C 2.035 179.575 177.584 -0.073 0.000 1.186 31 A CA 1.567 53.587 52.037 -0.029 0.000 0.624 31 A CB -0.913 18.088 19.000 0.003 0.000 0.822 31 A HN 0.381 nan 8.150 nan 0.000 0.444 32 F N 0.746 120.587 119.950 -0.180 0.000 2.102 32 F HA -0.139 4.387 4.527 -0.001 0.000 0.298 32 F C 2.250 177.926 175.800 -0.207 0.000 1.105 32 F CA 1.934 59.796 58.000 -0.230 0.000 1.239 32 F CB -0.579 38.275 39.000 -0.244 0.000 0.991 32 F HN 0.016 nan 8.300 nan 0.000 0.474 33 V N 1.322 121.032 119.914 -0.341 0.000 2.392 33 V HA -0.303 3.817 4.120 -0.001 0.000 0.249 33 V C 2.666 178.559 176.094 -0.335 0.000 1.059 33 V CA 2.304 64.366 62.300 -0.397 0.000 1.051 33 V CB -0.825 30.911 31.823 -0.144 0.000 0.658 33 V HN 0.369 nan 8.190 nan 0.000 0.455 34 R N 0.196 120.552 120.500 -0.240 0.000 2.066 34 R HA -0.133 4.207 4.340 -0.001 0.000 0.232 34 R C 2.355 178.504 176.300 -0.253 0.000 1.131 34 R CA 1.622 57.610 56.100 -0.187 0.000 0.955 34 R CB -0.497 29.728 30.300 -0.125 0.000 0.851 34 R HN 0.452 nan 8.270 nan 0.000 0.432 35 A N 0.981 123.565 122.820 -0.394 0.000 1.908 35 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 35 A C 2.068 179.358 177.584 -0.490 0.000 1.181 35 A CA 1.416 53.064 52.037 -0.648 0.000 0.627 35 A CB -0.493 17.782 19.000 -1.207 0.000 0.818 35 A HN 0.400 nan 8.150 nan 0.000 0.445 36 Q N -0.130 119.374 119.800 -0.493 0.000 2.135 36 Q HA -0.134 4.205 4.340 -0.001 0.000 0.204 36 Q C 1.689 177.600 176.000 -0.149 0.000 0.981 36 Q CA 1.750 57.361 55.803 -0.320 0.000 0.856 36 Q CB -0.331 28.107 28.738 -0.499 0.000 0.902 36 Q HN 0.746 nan 8.270 nan 0.000 0.425 37 K N 0.500 120.809 120.400 -0.152 0.000 2.426 37 K HA -0.018 4.302 4.320 -0.001 0.000 0.193 37 K C 0.058 176.642 176.600 -0.026 0.000 1.028 37 K CA 0.031 56.274 56.287 -0.074 0.000 1.047 37 K CB 0.323 32.776 32.500 -0.079 0.000 0.821 37 K HN 0.010 nan 8.250 nan 0.000 0.513 38 D N 1.009 121.403 120.400 -0.010 0.000 2.380 38 D HA 0.099 4.739 4.640 -0.001 0.000 0.230 38 D C -2.022 174.346 176.300 0.115 0.000 1.154 38 D CA -2.624 51.406 54.000 0.050 0.000 0.859 38 D CB 1.577 42.411 40.800 0.056 0.000 1.045 38 D HN -0.194 nan 8.370 nan 0.000 0.495 39 P HA -0.156 nan 4.420 nan 0.000 0.216 39 P C 0.964 178.318 177.300 0.090 0.000 1.154 39 P CA 0.970 64.118 63.100 0.080 0.000 0.865 39 P CB 0.375 32.104 31.700 0.048 0.000 0.789 40 E N -2.009 118.242 120.200 0.085 0.000 2.347 40 E HA -0.102 4.248 4.350 -0.001 0.000 0.196 40 E C 1.707 178.364 176.600 0.095 0.000 1.008 40 E CA 0.476 56.916 56.400 0.068 0.000 0.852 40 E CB -0.637 29.094 29.700 0.051 0.000 0.783 40 E HN 0.312 nan 8.360 nan 0.000 0.505 41 F N 2.161 122.122 119.950 0.017 0.000 2.113 41 F HA -0.195 4.332 4.527 -0.001 0.000 0.297 41 F C 2.228 178.067 175.800 0.066 0.000 1.103 41 F CA 1.282 59.294 58.000 0.020 0.000 1.248 41 F CB 0.090 39.092 39.000 0.004 0.000 0.999 41 F HN -0.095 nan 8.300 nan 0.000 0.475 42 Q N 0.927 120.878 119.800 0.252 0.000 2.030 42 Q HA -0.203 4.137 4.340 -0.001 0.000 0.204 42 Q C 2.541 178.576 176.000 0.058 0.000 0.986 42 Q CA 1.782 57.710 55.803 0.208 0.000 0.843 42 Q CB -1.459 27.404 28.738 0.209 0.000 0.904 42 Q HN 0.549 nan 8.270 nan 0.000 0.420 43 A N 0.839 123.674 122.820 0.026 0.000 1.883 43 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 43 A C 2.159 179.711 177.584 -0.055 0.000 1.186 43 A CA 1.821 53.851 52.037 -0.012 0.000 0.624 43 A CB -0.509 18.489 19.000 -0.002 0.000 0.822 43 A HN 0.259 nan 8.150 nan 0.000 0.444 44 Q N -1.602 118.141 119.800 -0.096 0.000 2.124 44 Q HA -0.098 4.242 4.340 -0.001 0.000 0.202 44 Q C 1.779 177.700 176.000 -0.132 0.000 0.977 44 Q CA 1.502 57.224 55.803 -0.136 0.000 0.850 44 Q CB -0.532 28.090 28.738 -0.194 0.000 0.901 44 Q HN 0.697 nan 8.270 nan 0.000 0.429 45 F N 0.320 120.023 119.950 -0.411 0.000 2.146 45 F HA -0.018 4.509 4.527 -0.001 0.000 0.298 45 F C 1.935 177.619 175.800 -0.193 0.000 1.096 45 F CA 1.057 58.827 58.000 -0.383 0.000 1.275 45 F CB -0.855 37.850 39.000 -0.493 0.000 1.008 45 F HN 0.054 nan 8.300 nan 0.000 0.480 46 A N 0.102 122.804 122.820 -0.197 0.000 1.883 46 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 46 A C 1.963 179.448 177.584 -0.165 0.000 1.186 46 A CA 2.185 54.085 52.037 -0.228 0.000 0.624 46 A CB -1.308 17.623 19.000 -0.115 0.000 0.822 46 A HN 0.432 nan 8.150 nan 0.000 0.444 47 D N -0.264 120.072 120.400 -0.107 0.000 2.116 47 D HA -0.143 4.497 4.640 -0.001 0.000 0.193 47 D C 1.867 178.129 176.300 -0.063 0.000 0.998 47 D CA 1.358 55.314 54.000 -0.074 0.000 0.836 47 D CB -0.156 40.607 40.800 -0.061 0.000 0.951 47 D HN 0.428 nan 8.370 nan 0.000 0.449 48 L N -0.045 121.138 121.223 -0.068 0.000 2.093 48 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 48 L C 2.261 179.138 176.870 0.013 0.000 1.085 48 L CA 0.498 55.329 54.840 -0.015 0.000 0.755 48 L CB -0.300 41.746 42.059 -0.022 0.000 0.904 48 L HN 0.157 nan 8.230 nan 0.000 0.435 49 L N -0.404 120.752 121.223 -0.112 0.000 2.027 49 L HA -0.211 4.128 4.340 -0.001 0.000 0.206 49 L C 2.677 179.503 176.870 -0.073 0.000 1.074 49 L CA 1.388 56.150 54.840 -0.131 0.000 0.745 49 L CB -0.465 41.406 42.059 -0.314 0.000 0.898 49 L HN 0.199 nan 8.230 nan 0.000 0.433 50 K N 0.143 120.494 120.400 -0.081 0.000 1.965 50 K HA -0.134 4.186 4.320 -0.001 0.000 0.214 50 K C 1.772 178.355 176.600 -0.028 0.000 1.046 50 K CA 1.623 57.878 56.287 -0.053 0.000 0.944 50 K CB -0.311 32.158 32.500 -0.052 0.000 0.726 50 K HN 0.321 nan 8.250 nan 0.000 0.441 51 N N -0.461 118.233 118.700 -0.011 0.000 2.494 51 N HA -0.120 4.619 4.740 -0.001 0.000 0.182 51 N C 1.388 176.924 175.510 0.043 0.000 1.076 51 N CA 0.891 53.944 53.050 0.005 0.000 0.908 51 N CB 0.176 38.666 38.487 0.005 0.000 0.967 51 N HN 0.275 nan 8.380 nan 0.000 0.449 52 Y N 0.436 120.685 120.300 -0.085 0.000 2.594 52 Y HA 0.397 4.947 4.550 -0.001 0.000 0.283 52 Y C 2.140 177.971 175.900 -0.115 0.000 1.140 52 Y CA 0.481 58.514 58.100 -0.112 0.000 1.261 52 Y CB -0.248 38.161 38.460 -0.086 0.000 1.358 52 Y HN -0.070 nan 8.280 nan 0.000 0.513 53 A N -0.211 122.588 122.820 -0.035 0.000 1.975 53 A HA 0.391 4.710 4.320 -0.001 0.000 0.215 53 A C 1.637 179.187 177.584 -0.056 0.000 1.170 53 A CA 1.138 53.141 52.037 -0.057 0.000 0.656 53 A CB -0.937 18.104 19.000 0.069 0.000 0.821 53 A HN 1.055 nan 8.150 nan 0.000 0.449 54 G N -0.832 107.936 108.800 -0.052 0.000 2.181 54 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.152 54 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.152 54 G C -0.099 174.784 174.900 -0.029 0.000 1.026 54 G CA -0.184 44.890 45.100 -0.044 0.000 0.699 54 G HN 0.505 nan 8.290 nan 0.000 0.497 55 R N 0.018 120.496 120.500 -0.036 0.000 2.536 55 R HA 0.520 4.860 4.340 -0.001 0.000 0.279 55 R C -2.461 173.817 176.300 -0.037 0.000 1.001 55 R CA -1.705 54.373 56.100 -0.037 0.000 1.027 55 R CB 0.950 31.213 30.300 -0.061 0.000 1.096 55 R HN 0.075 nan 8.270 nan 0.000 0.502 56 P HA 0.003 nan 4.420 nan 0.000 0.268 56 P C -0.247 177.050 177.300 -0.006 0.000 1.205 56 P CA -0.040 63.049 63.100 -0.018 0.000 0.771 56 P CB 0.584 32.276 31.700 -0.014 0.000 0.858 57 T N -0.382 114.175 114.554 0.004 0.000 2.788 57 T HA 0.607 4.957 4.350 -0.001 0.000 0.280 57 T C 0.252 174.964 174.700 0.020 0.000 0.984 57 T CA -0.858 61.250 62.100 0.014 0.000 0.972 57 T CB 0.617 69.500 68.868 0.024 0.000 1.039 57 T HN 0.401 nan 8.240 nan 0.000 0.530 58 A N 0.498 123.335 122.820 0.028 0.000 2.286 58 A HA 0.637 4.957 4.320 -0.001 0.000 0.286 58 A C -0.442 177.176 177.584 0.057 0.000 1.097 58 A CA -0.799 51.260 52.037 0.037 0.000 0.821 58 A CB 0.266 19.288 19.000 0.037 0.000 1.076 58 A HN 0.790 nan 8.150 nan 0.000 0.490 59 L N 1.766 123.032 121.223 0.073 0.000 2.297 59 L HA 0.382 4.722 4.340 -0.001 0.000 0.277 59 L C -0.027 176.975 176.870 0.220 0.000 1.040 59 L CA 0.330 55.241 54.840 0.118 0.000 0.867 59 L CB 0.782 42.864 42.059 0.037 0.000 1.244 59 L HN 0.632 nan 8.230 nan 0.000 0.433 60 T N 4.448 119.113 114.554 0.185 0.000 2.737 60 T HA 0.127 4.476 4.350 -0.001 0.000 0.296 60 T C 0.153 174.911 174.700 0.096 0.000 0.922 60 T CA -0.239 61.943 62.100 0.136 0.000 1.079 60 T CB 0.242 69.144 68.868 0.057 0.000 0.892 60 T HN 0.403 nan 8.240 nan 0.000 0.514 61 K N 3.074 123.436 120.400 -0.065 0.000 2.383 61 K HA 0.141 4.460 4.320 -0.001 0.000 0.286 61 K C -0.368 176.064 176.600 -0.279 0.000 1.051 61 K CA -0.561 55.377 56.287 -0.581 0.000 0.974 61 K CB 0.140 32.230 32.500 -0.684 0.000 0.968 61 K HN 0.631 nan 8.250 nan 0.000 0.475 62 C N 4.846 123.997 119.300 -0.248 0.000 2.627 62 C HA 0.065 4.524 4.460 -0.001 0.000 0.404 62 C C 1.618 176.528 174.990 -0.132 0.000 1.340 62 C CA -0.654 58.283 59.018 -0.134 0.000 1.758 62 C CB 0.339 28.022 27.740 -0.095 0.000 2.501 62 C HN 0.856 nan 8.230 nan 0.000 0.588 63 Q N 2.053 121.798 119.800 -0.093 0.000 2.259 63 Q HA -0.009 4.331 4.340 -0.001 0.000 0.201 63 Q C 1.620 177.579 176.000 -0.067 0.000 0.938 63 Q CA 1.318 57.070 55.803 -0.085 0.000 0.872 63 Q CB 0.042 28.737 28.738 -0.072 0.000 0.971 63 Q HN 0.730 nan 8.270 nan 0.000 0.494 64 N N 0.720 119.387 118.700 -0.055 0.000 2.402 64 N HA 0.004 4.744 4.740 -0.001 0.000 0.174 64 N C 1.936 177.451 175.510 0.008 0.000 1.027 64 N CA 0.575 53.587 53.050 -0.063 0.000 0.891 64 N CB 0.120 38.535 38.487 -0.119 0.000 1.016 64 N HN 0.356 nan 8.380 nan 0.000 0.439 65 I N -0.157 120.453 120.570 0.067 0.000 2.676 65 I HA -0.031 4.139 4.170 -0.001 0.000 0.259 65 I C 0.917 177.064 176.117 0.050 0.000 1.194 65 I CA 1.099 62.476 61.300 0.128 0.000 1.473 65 I CB -0.888 37.144 38.000 0.053 0.000 1.096 65 I HN -0.053 nan 8.210 nan 0.000 0.443 66 T N -0.492 114.063 114.554 0.002 0.000 3.273 66 T HA 0.596 4.946 4.350 -0.001 0.000 0.254 66 T C 0.671 175.360 174.700 -0.017 0.000 1.002 66 T CA -0.225 61.866 62.100 -0.016 0.000 0.913 66 T CB -0.294 68.551 68.868 -0.038 0.000 1.056 66 T HN 0.338 nan 8.240 nan 0.000 0.576 67 A N 0.795 123.609 122.820 -0.009 0.000 2.451 67 A HA 0.600 4.919 4.320 -0.001 0.000 0.266 67 A C 1.553 179.129 177.584 -0.014 0.000 1.119 67 A CA 0.079 52.104 52.037 -0.020 0.000 0.786 67 A CB -0.929 18.052 19.000 -0.033 0.000 1.061 67 A HN 1.421 nan 8.150 nan 0.000 0.503 68 G N 2.203 110.992 108.800 -0.018 0.000 2.137 68 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.237 68 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.237 68 G C 0.335 175.227 174.900 -0.014 0.000 1.002 68 G CA 0.983 46.074 45.100 -0.015 0.000 0.702 68 G HN 2.174 nan 8.290 nan 0.000 0.515 69 T N -4.147 110.397 114.554 -0.016 0.000 2.858 69 T HA 0.730 5.080 4.350 -0.001 0.000 0.285 69 T C 0.372 175.061 174.700 -0.018 0.000 1.052 69 T CA -0.768 61.321 62.100 -0.017 0.000 1.009 69 T CB 2.021 70.877 68.868 -0.019 0.000 1.241 69 T HN 0.106 nan 8.240 nan 0.000 0.542 70 R N 0.001 120.491 120.500 -0.017 0.000 2.586 70 R HA 0.364 4.704 4.340 -0.001 0.000 0.306 70 R C -0.193 176.098 176.300 -0.015 0.000 1.079 70 R CA -0.092 55.999 56.100 -0.015 0.000 1.083 70 R CB -0.200 30.093 30.300 -0.012 0.000 1.306 70 R HN 0.705 nan 8.270 nan 0.000 0.567 71 T N 0.461 115.004 114.554 -0.019 0.000 2.771 71 T HA 0.227 4.577 4.350 -0.001 0.000 0.291 71 T C -0.185 174.500 174.700 -0.024 0.000 0.954 71 T CA -0.124 61.965 62.100 -0.018 0.000 1.045 71 T CB 1.537 70.392 68.868 -0.023 0.000 0.917 71 T HN 0.023 nan 8.240 nan 0.000 0.484 72 T N 4.356 118.902 114.554 -0.013 0.000 2.771 72 T HA 0.478 4.827 4.350 -0.001 0.000 0.291 72 T C -0.487 174.190 174.700 -0.037 0.000 0.954 72 T CA -0.586 61.492 62.100 -0.037 0.000 1.045 72 T CB 0.635 69.510 68.868 0.010 0.000 0.917 72 T HN 0.279 nan 8.240 nan 0.000 0.484 73 L N 4.547 125.706 121.223 -0.107 0.000 2.325 73 L HA 0.569 4.909 4.340 -0.001 0.000 0.281 73 L C -1.636 175.151 176.870 -0.137 0.000 1.004 73 L CA -0.762 54.045 54.840 -0.056 0.000 0.823 73 L CB 0.680 42.712 42.059 -0.044 0.000 1.236 73 L HN 0.576 nan 8.230 nan 0.000 0.415 74 Y N 4.718 125.022 120.300 0.006 0.000 2.420 74 Y HA 0.635 5.185 4.550 -0.001 0.000 0.334 74 Y C -0.423 175.487 175.900 0.017 0.000 1.094 74 Y CA -0.451 57.657 58.100 0.013 0.000 1.126 74 Y CB 1.831 40.302 38.460 0.019 0.000 1.217 74 Y HN 0.420 nan 8.280 nan 0.000 0.462 75 L N 3.594 124.927 121.223 0.184 0.000 2.313 75 L HA 0.458 4.797 4.340 -0.001 0.000 0.283 75 L C -0.581 176.360 176.870 0.118 0.000 1.013 75 L CA -1.180 53.728 54.840 0.113 0.000 0.816 75 L CB 1.504 43.600 42.059 0.062 0.000 1.236 75 L HN 0.382 nan 8.230 nan 0.000 0.419 76 K N 3.432 123.889 120.400 0.095 0.000 2.248 76 K HA 0.218 4.538 4.320 -0.001 0.000 0.281 76 K C -0.136 176.501 176.600 0.061 0.000 1.054 76 K CA -0.259 56.076 56.287 0.080 0.000 0.903 76 K CB 0.592 33.139 32.500 0.078 0.000 1.077 76 K HN 0.250 nan 8.250 nan 0.000 0.474 77 R N 4.275 124.808 120.500 0.056 0.000 4.556 77 R HA 0.054 4.394 4.340 -0.001 0.000 0.197 77 R C -0.135 176.192 176.300 0.044 0.000 1.791 77 R CA -0.069 56.058 56.100 0.045 0.000 1.526 77 R CB 0.010 30.334 30.300 0.040 0.000 1.410 77 R HN 0.658 nan 8.270 nan 0.000 0.826 78 E N 0.891 121.123 120.200 0.052 0.000 2.418 78 E HA -0.124 4.225 4.350 -0.001 0.000 0.197 78 E C 0.971 177.609 176.600 0.064 0.000 1.026 78 E CA 0.611 57.051 56.400 0.068 0.000 0.862 78 E CB 0.230 29.988 29.700 0.097 0.000 0.799 78 E HN 0.506 nan 8.360 nan 0.000 0.518 79 D N 0.123 120.553 120.400 0.051 0.000 2.350 79 D HA -0.156 4.483 4.640 -0.001 0.000 0.216 79 D C 1.516 177.834 176.300 0.029 0.000 0.968 79 D CA 0.397 54.422 54.000 0.042 0.000 0.894 79 D CB -0.187 40.633 40.800 0.033 0.000 0.909 79 D HN 0.250 nan 8.370 nan 0.000 0.520 80 L N -0.184 121.055 121.223 0.027 0.000 2.628 80 L HA 0.206 4.545 4.340 -0.001 0.000 0.229 80 L C 0.573 177.453 176.870 0.017 0.000 1.137 80 L CA -0.489 54.362 54.840 0.018 0.000 0.909 80 L CB 0.140 42.208 42.059 0.015 0.000 1.137 80 L HN -0.015 nan 8.230 nan 0.000 0.470 81 L N -0.088 121.149 121.223 0.022 0.000 2.417 81 L HA 0.146 4.485 4.340 -0.001 0.000 0.268 81 L C 0.518 177.398 176.870 0.016 0.000 1.158 81 L CA -0.141 54.712 54.840 0.021 0.000 0.819 81 L CB 0.393 42.468 42.059 0.026 0.000 1.112 81 L HN 0.029 nan 8.230 nan 0.000 0.458 82 H N 3.272 122.285 119.070 -0.095 0.000 3.157 82 H HA 0.335 4.891 4.556 -0.001 0.000 0.299 82 H C 0.999 176.271 175.328 -0.094 0.000 0.961 82 H CA 0.869 56.830 56.048 -0.146 0.000 1.428 82 H CB 0.153 29.729 29.762 -0.309 0.000 1.459 82 H HN 0.728 nan 8.280 nan 0.000 0.566 83 G N 2.682 111.203 108.800 -0.464 0.000 2.259 83 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.217 83 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.217 83 G C 1.119 175.935 174.900 -0.141 0.000 1.001 83 G CA 0.426 45.309 45.100 -0.362 0.000 0.627 83 G HN 1.764 nan 8.290 nan 0.000 0.501 84 G N -0.592 108.160 108.800 -0.079 0.000 2.149 84 G HA2 0.418 4.378 3.960 -0.001 0.000 0.235 84 G HA3 0.418 4.378 3.960 -0.001 0.000 0.235 84 G C 0.468 175.378 174.900 0.016 0.000 1.018 84 G CA 1.033 46.124 45.100 -0.014 0.000 0.728 84 G HN 2.598 nan 8.290 nan 0.000 0.508 85 A N -0.918 121.909 122.820 0.011 0.000 2.594 85 A HA 0.680 4.999 4.320 -0.001 0.000 0.296 85 A C 0.742 178.339 177.584 0.021 0.000 1.056 85 A CA 0.511 52.588 52.037 0.067 0.000 0.693 85 A CB 0.107 19.131 19.000 0.039 0.000 1.278 85 A HN 1.352 nan 8.150 nan 0.000 0.408 86 H N 1.196 120.274 119.070 0.013 0.000 2.518 86 H HA -0.111 4.444 4.556 -0.001 0.000 0.292 86 H C 1.165 176.515 175.328 0.036 0.000 1.068 86 H CA 1.766 57.828 56.048 0.023 0.000 1.275 86 H CB -0.270 29.505 29.762 0.020 0.000 1.375 86 H HN 0.741 nan 8.280 nan 0.000 0.563 87 K N 0.451 120.360 120.400 -0.819 0.000 2.071 87 K HA -0.192 4.128 4.320 -0.001 0.000 0.217 87 K C 2.213 178.726 176.600 -0.145 0.000 1.054 87 K CA 2.693 58.714 56.287 -0.444 0.000 0.937 87 K CB -0.237 32.110 32.500 -0.254 0.000 0.719 87 K HN 0.338 nan 8.250 nan 0.000 0.454 88 T N 1.440 115.938 114.554 -0.093 0.000 2.714 88 T HA -0.201 4.148 4.350 -0.001 0.000 0.268 88 T C 1.447 176.189 174.700 0.069 0.000 1.036 88 T CA 1.652 63.752 62.100 0.000 0.000 1.148 88 T CB -0.377 68.487 68.868 -0.008 0.000 0.856 88 T HN 0.304 nan 8.240 nan 0.000 0.462 89 N N 1.436 120.180 118.700 0.074 0.000 2.084 89 N HA -0.152 4.588 4.740 -0.001 0.000 0.190 89 N C 2.173 177.845 175.510 0.270 0.000 1.030 89 N CA 1.783 54.924 53.050 0.151 0.000 0.849 89 N CB -0.313 38.266 38.487 0.154 0.000 1.012 89 N HN 0.688 nan 8.380 nan 0.000 0.423 90 Q N 0.638 120.571 119.800 0.221 0.000 2.187 90 Q HA 0.084 4.423 4.340 -0.001 0.000 0.199 90 Q C 1.913 178.017 176.000 0.174 0.000 0.957 90 Q CA 0.817 56.787 55.803 0.278 0.000 0.857 90 Q CB -0.543 28.349 28.738 0.257 0.000 0.929 90 Q HN -0.038 nan 8.270 nan 0.000 0.453 91 V N 0.825 120.810 119.914 0.118 0.000 2.407 91 V HA -0.191 3.928 4.120 -0.001 0.000 0.248 91 V C 2.143 178.263 176.094 0.045 0.000 1.055 91 V CA 1.479 63.825 62.300 0.077 0.000 1.049 91 V CB -0.335 31.511 31.823 0.039 0.000 0.662 91 V HN 0.443 nan 8.190 nan 0.000 0.455 92 L N -0.346 120.924 121.223 0.079 0.000 2.056 92 L HA -0.050 4.290 4.340 -0.001 0.000 0.207 92 L C 2.605 179.413 176.870 -0.104 0.000 1.078 92 L CA 1.741 56.620 54.840 0.065 0.000 0.749 92 L CB -1.159 41.018 42.059 0.197 0.000 0.901 92 L HN 0.459 nan 8.230 nan 0.000 0.433 93 G N -1.090 107.493 108.800 -0.362 0.000 2.408 93 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.217 93 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.217 93 G C 1.515 176.042 174.900 -0.623 0.000 1.150 93 G CA 0.222 44.495 45.100 -1.378 0.000 0.776 93 G HN 0.364 nan 8.290 nan 0.000 0.542 94 Q N -0.094 119.636 119.800 -0.118 0.000 2.172 94 Q HA 0.092 4.431 4.340 -0.001 0.000 0.200 94 Q C 2.984 178.959 176.000 -0.042 0.000 0.964 94 Q CA 0.922 56.782 55.803 0.094 0.000 0.855 94 Q CB -0.140 28.744 28.738 0.242 0.000 0.918 94 Q HN 0.484 nan 8.270 nan 0.000 0.444 95 A N 0.793 123.589 122.820 -0.041 0.000 1.930 95 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 95 A C 1.993 179.542 177.584 -0.058 0.000 1.175 95 A CA 0.788 52.799 52.037 -0.043 0.000 0.627 95 A CB -0.509 18.470 19.000 -0.035 0.000 0.815 95 A HN 0.274 nan 8.150 nan 0.000 0.443 96 L N -1.136 120.034 121.223 -0.089 0.000 2.131 96 L HA -0.158 4.182 4.340 -0.001 0.000 0.210 96 L C 2.547 179.497 176.870 0.133 0.000 1.092 96 L CA 1.189 55.996 54.840 -0.054 0.000 0.759 96 L CB -0.458 41.441 42.059 -0.267 0.000 0.903 96 L HN 0.465 nan 8.230 nan 0.000 0.435 97 L N -0.063 121.240 121.223 0.134 0.000 2.072 97 L HA -0.044 4.295 4.340 -0.001 0.000 0.205 97 L C 2.654 179.492 176.870 -0.052 0.000 1.079 97 L CA 1.722 56.617 54.840 0.092 0.000 0.752 97 L CB -0.512 41.595 42.059 0.080 0.000 0.906 97 L HN 0.104 nan 8.230 nan 0.000 0.436 98 A N -0.642 122.081 122.820 -0.162 0.000 1.940 98 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 98 A C 2.351 179.933 177.584 -0.004 0.000 1.176 98 A CA 1.911 53.871 52.037 -0.128 0.000 0.631 98 A CB -0.501 18.455 19.000 -0.074 0.000 0.814 98 A HN 0.457 nan 8.150 nan 0.000 0.446 99 K N -0.982 119.421 120.400 0.004 0.000 2.026 99 K HA -0.127 4.193 4.320 -0.001 0.000 0.208 99 K C 2.322 178.945 176.600 0.038 0.000 1.048 99 K CA 1.417 57.717 56.287 0.022 0.000 0.929 99 K CB -0.178 32.329 32.500 0.011 0.000 0.713 99 K HN 0.439 nan 8.250 nan 0.000 0.439 100 R N 0.633 121.169 120.500 0.061 0.000 2.193 100 R HA -0.012 4.328 4.340 -0.001 0.000 0.229 100 R C 1.577 177.901 176.300 0.039 0.000 1.110 100 R CA 0.966 57.106 56.100 0.067 0.000 0.988 100 R CB 0.098 30.465 30.300 0.112 0.000 0.871 100 R HN 0.156 nan 8.270 nan 0.000 0.458 101 M N -0.963 118.659 119.600 0.036 0.000 2.453 101 M HA 0.201 4.681 4.480 -0.001 0.000 0.239 101 M C 0.817 177.150 176.300 0.054 0.000 1.151 101 M CA 0.551 55.879 55.300 0.046 0.000 0.989 101 M CB 1.284 33.922 32.600 0.063 0.000 1.548 101 M HN 0.379 nan 8.290 nan 0.000 0.479 102 G N 1.340 110.167 108.800 0.045 0.000 2.168 102 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.263 102 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.263 102 G C 0.036 174.969 174.900 0.055 0.000 0.977 102 G CA 0.249 45.375 45.100 0.043 0.000 0.659 102 G HN 0.340 nan 8.290 nan 0.000 0.533 103 K N 0.522 120.967 120.400 0.075 0.000 2.219 103 K HA 0.592 4.911 4.320 -0.001 0.000 0.258 103 K C 1.423 178.069 176.600 0.077 0.000 1.008 103 K CA 0.479 56.827 56.287 0.102 0.000 0.928 103 K CB 1.039 33.635 32.500 0.159 0.000 0.983 103 K HN 0.376 nan 8.250 nan 0.000 0.484 104 S N -0.734 115.015 115.700 0.082 0.000 2.733 104 S HA 0.271 4.741 4.470 -0.001 0.000 0.247 104 S C -0.130 174.510 174.600 0.067 0.000 1.043 104 S CA -0.543 57.693 58.200 0.059 0.000 1.066 104 S CB 0.238 63.464 63.200 0.043 0.000 1.045 104 S HN 0.524 nan 8.310 nan 0.000 0.586 105 E N 0.164 120.424 120.200 0.100 0.000 2.359 105 E HA 0.759 5.109 4.350 -0.001 0.000 0.266 105 E C -1.713 174.962 176.600 0.125 0.000 0.920 105 E CA -0.752 55.707 56.400 0.098 0.000 0.788 105 E CB 1.961 31.727 29.700 0.110 0.000 1.279 105 E HN 0.139 nan 8.360 nan 0.000 0.438 106 I N 1.471 122.099 120.570 0.097 0.000 2.582 106 I HA 0.392 4.562 4.170 -0.001 0.000 0.292 106 I C -1.280 174.886 176.117 0.082 0.000 1.066 106 I CA -0.181 61.178 61.300 0.097 0.000 1.053 106 I CB 1.617 39.654 38.000 0.061 0.000 1.241 106 I HN 0.380 nan 8.210 nan 0.000 0.421 107 I N 5.312 125.941 120.570 0.098 0.000 2.530 107 I HA 0.885 5.054 4.170 -0.001 0.000 0.297 107 I C -0.231 175.987 176.117 0.168 0.000 1.011 107 I CA -0.431 60.978 61.300 0.181 0.000 1.107 107 I CB 1.843 40.004 38.000 0.268 0.000 1.285 107 I HN 0.632 nan 8.210 nan 0.000 0.436 108 A N 4.435 127.368 122.820 0.188 0.000 2.602 108 A HA 0.831 5.151 4.320 -0.001 0.000 0.290 108 A C -1.598 176.127 177.584 0.235 0.000 1.114 108 A CA -0.546 51.561 52.037 0.117 0.000 0.683 108 A CB 1.987 20.935 19.000 -0.086 0.000 1.281 108 A HN 0.639 nan 8.150 nan 0.000 0.416 109 E N 0.089 120.418 120.200 0.214 0.000 2.343 109 E HA 0.803 5.153 4.350 -0.001 0.000 0.270 109 E C -1.071 175.617 176.600 0.146 0.000 0.895 109 E CA -0.419 56.103 56.400 0.204 0.000 0.767 109 E CB 1.671 31.485 29.700 0.190 0.000 1.248 109 E HN 0.926 nan 8.360 nan 0.000 0.440 110 T N -0.797 113.819 114.554 0.103 0.000 2.821 110 T HA 0.707 5.057 4.350 -0.001 0.000 0.306 110 T C 0.328 175.058 174.700 0.050 0.000 1.313 110 T CA -0.444 61.696 62.100 0.067 0.000 1.012 110 T CB 1.490 70.388 68.868 0.049 0.000 1.298 110 T HN 0.543 nan 8.240 nan 0.000 0.502 111 G N 0.204 109.024 108.800 0.033 0.000 2.495 111 G HA2 0.576 4.535 3.960 -0.001 0.000 0.219 111 G HA3 0.576 4.535 3.960 -0.001 0.000 0.219 111 G C 0.328 175.242 174.900 0.024 0.000 1.875 111 G CA -0.027 45.092 45.100 0.031 0.000 0.757 111 G HN 1.128 nan 8.290 nan 0.000 0.682 112 A N 0.603 123.435 122.820 0.020 0.000 2.409 112 A HA 0.522 4.842 4.320 -0.001 0.000 0.267 112 A C 1.447 179.044 177.584 0.021 0.000 1.127 112 A CA 0.419 52.468 52.037 0.021 0.000 0.795 112 A CB 0.575 19.587 19.000 0.021 0.000 1.061 112 A HN 1.022 nan 8.150 nan 0.000 0.502 113 G N 1.134 109.944 108.800 0.017 0.000 2.894 113 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.203 113 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.203 113 G C 1.023 175.926 174.900 0.004 0.000 1.173 113 G CA 0.797 45.903 45.100 0.009 0.000 0.854 113 G HN 0.789 nan 8.290 nan 0.000 0.510 114 Q N 0.016 119.825 119.800 0.015 0.000 2.167 114 Q HA -0.118 4.222 4.340 -0.001 0.000 0.202 114 Q C 2.066 178.070 176.000 0.006 0.000 0.970 114 Q CA 1.446 57.252 55.803 0.005 0.000 0.855 114 Q CB -0.316 28.431 28.738 0.015 0.000 0.911 114 Q HN 0.664 nan 8.270 nan 0.000 0.438 115 H N -1.354 117.671 119.070 -0.076 0.000 2.436 115 H HA 0.132 4.688 4.556 -0.001 0.000 0.294 115 H C 1.638 176.916 175.328 -0.083 0.000 1.048 115 H CA 1.614 57.602 56.048 -0.100 0.000 1.353 115 H CB -0.311 29.375 29.762 -0.127 0.000 1.414 115 H HN 0.319 nan 8.280 nan 0.000 0.536 116 G N -0.154 108.575 108.800 -0.119 0.000 2.404 116 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.215 116 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.215 116 G C 1.794 176.602 174.900 -0.155 0.000 1.174 116 G CA 1.042 46.049 45.100 -0.155 0.000 0.780 116 G HN 0.364 nan 8.290 nan 0.000 0.537 117 V N 1.426 121.276 119.914 -0.105 0.000 2.427 117 V HA -0.088 4.032 4.120 -0.001 0.000 0.248 117 V C 3.269 179.296 176.094 -0.111 0.000 1.051 117 V CA 1.959 64.204 62.300 -0.092 0.000 1.048 117 V CB -0.597 31.188 31.823 -0.064 0.000 0.666 117 V HN 0.473 nan 8.190 nan 0.000 0.456 118 A N -0.491 122.248 122.820 -0.135 0.000 1.929 118 A HA -0.142 4.178 4.320 -0.001 0.000 0.216 118 A C 2.467 179.965 177.584 -0.144 0.000 1.176 118 A CA 1.908 53.871 52.037 -0.124 0.000 0.628 118 A CB -0.521 18.416 19.000 -0.104 0.000 0.816 118 A HN 0.513 nan 8.150 nan 0.000 0.444 119 S N 0.357 115.901 115.700 -0.260 0.000 2.348 119 S HA -0.062 4.408 4.470 -0.001 0.000 0.221 119 S C 2.373 176.897 174.600 -0.125 0.000 1.033 119 S CA 1.231 59.295 58.200 -0.227 0.000 1.010 119 S CB -0.654 62.346 63.200 -0.334 0.000 0.891 119 S HN 0.813 nan 8.310 nan 0.000 0.442 120 A N 2.134 124.883 122.820 -0.118 0.000 1.903 120 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 120 A C 2.251 179.809 177.584 -0.043 0.000 1.191 120 A CA 2.054 54.044 52.037 -0.077 0.000 0.638 120 A CB -0.955 17.997 19.000 -0.080 0.000 0.823 120 A HN 0.562 nan 8.150 nan 0.000 0.451 121 L N -2.264 118.943 121.223 -0.026 0.000 2.156 121 L HA 0.237 4.577 4.340 -0.001 0.000 0.208 121 L C 2.353 179.257 176.870 0.057 0.000 1.095 121 L CA 2.109 56.976 54.840 0.046 0.000 0.770 121 L CB -1.038 41.069 42.059 0.080 0.000 0.914 121 L HN 0.183 nan 8.230 nan 0.000 0.439 122 A N -0.373 122.458 122.820 0.018 0.000 1.970 122 A HA -0.033 4.286 4.320 -0.001 0.000 0.216 122 A C 2.366 179.925 177.584 -0.041 0.000 1.170 122 A CA 1.429 53.463 52.037 -0.006 0.000 0.645 122 A CB -0.822 18.174 19.000 -0.006 0.000 0.816 122 A HN 0.513 nan 8.150 nan 0.000 0.447 123 S N 0.161 115.839 115.700 -0.035 0.000 2.353 123 S HA -0.106 4.363 4.470 -0.001 0.000 0.222 123 S C 2.375 176.953 174.600 -0.037 0.000 1.035 123 S CA 1.370 59.550 58.200 -0.033 0.000 1.025 123 S CB -0.548 62.632 63.200 -0.033 0.000 0.902 123 S HN 0.801 nan 8.310 nan 0.000 0.440 124 A N 1.186 123.987 122.820 -0.030 0.000 1.908 124 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 124 A C 2.166 179.724 177.584 -0.044 0.000 1.181 124 A CA 1.665 53.685 52.037 -0.027 0.000 0.627 124 A CB -0.770 18.224 19.000 -0.009 0.000 0.818 124 A HN 0.428 nan 8.150 nan 0.000 0.445 125 L N -0.820 120.362 121.223 -0.069 0.000 2.056 125 L HA 0.003 4.342 4.340 -0.001 0.000 0.207 125 L C 1.901 178.688 176.870 -0.139 0.000 1.078 125 L CA 1.728 56.478 54.840 -0.150 0.000 0.749 125 L CB -0.186 41.667 42.059 -0.344 0.000 0.901 125 L HN 0.365 nan 8.230 nan 0.000 0.433 126 L N -0.541 120.614 121.223 -0.112 0.000 2.607 126 L HA 0.315 4.654 4.340 -0.001 0.000 0.228 126 L C 1.002 177.839 176.870 -0.055 0.000 1.123 126 L CA 0.376 55.162 54.840 -0.090 0.000 0.890 126 L CB -0.397 41.610 42.059 -0.087 0.000 1.103 126 L HN 0.520 nan 8.230 nan 0.000 0.468 127 G N 1.350 110.123 108.800 -0.045 0.000 2.289 127 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.280 127 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.280 127 G C -0.310 174.581 174.900 -0.015 0.000 1.089 127 G CA -0.118 44.965 45.100 -0.028 0.000 0.939 127 G HN 0.224 nan 8.290 nan 0.000 0.499 128 L N -0.837 120.379 121.223 -0.012 0.000 2.334 128 L HA 0.595 4.935 4.340 -0.001 0.000 0.273 128 L C 0.769 177.641 176.870 0.003 0.000 1.013 128 L CA -1.147 53.696 54.840 0.004 0.000 0.816 128 L CB 1.623 43.688 42.059 0.010 0.000 1.278 128 L HN 0.037 nan 8.230 nan 0.000 0.431 129 K N 0.745 121.153 120.400 0.014 0.000 2.185 129 K HA 0.451 4.771 4.320 -0.001 0.000 0.271 129 K C -0.941 175.664 176.600 0.008 0.000 1.013 129 K CA -0.374 55.917 56.287 0.007 0.000 0.943 129 K CB 1.503 34.012 32.500 0.014 0.000 0.998 129 K HN 0.506 nan 8.250 nan 0.000 0.468 130 C N 3.244 122.538 119.300 -0.010 0.000 2.551 130 C HA 0.485 4.945 4.460 -0.001 0.000 0.332 130 C C -1.225 173.740 174.990 -0.041 0.000 1.139 130 C CA -0.736 58.271 59.018 -0.018 0.000 1.328 130 C CB 0.409 28.127 27.740 -0.036 0.000 1.903 130 C HN 0.980 nan 8.230 nan 0.000 0.459 131 R N 5.914 126.388 120.500 -0.044 0.000 2.637 131 R HA 0.849 5.189 4.340 -0.001 0.000 0.291 131 R C -1.259 174.948 176.300 -0.155 0.000 0.963 131 R CA -0.756 55.270 56.100 -0.122 0.000 0.901 131 R CB 1.214 31.432 30.300 -0.136 0.000 1.160 131 R HN 0.525 nan 8.270 nan 0.000 0.457 132 I N 2.967 123.404 120.570 -0.222 0.000 2.465 132 I HA 0.315 4.484 4.170 -0.001 0.000 0.291 132 I C -0.860 175.108 176.117 -0.249 0.000 1.014 132 I CA -1.166 60.048 61.300 -0.143 0.000 1.093 132 I CB 1.509 39.452 38.000 -0.094 0.000 1.267 132 I HN 0.643 nan 8.210 nan 0.000 0.431 133 Y N 6.063 126.382 120.300 0.032 0.000 2.328 133 Y HA 0.610 5.159 4.550 -0.001 0.000 0.337 133 Y C 0.347 176.263 175.900 0.026 0.000 1.008 133 Y CA -0.403 57.717 58.100 0.034 0.000 1.129 133 Y CB 1.807 40.297 38.460 0.049 0.000 1.185 133 Y HN 0.482 nan 8.280 nan 0.000 0.476 134 M N 2.368 122.042 119.600 0.123 0.000 2.371 134 M HA 0.615 5.095 4.480 -0.001 0.000 0.287 134 M C -0.515 175.808 176.300 0.039 0.000 1.149 134 M CA -0.636 54.705 55.300 0.069 0.000 0.929 134 M CB 1.703 34.318 32.600 0.025 0.000 1.683 134 M HN 0.784 nan 8.290 nan 0.000 0.470 135 G N 1.704 110.521 108.800 0.029 0.000 2.441 135 G HA2 0.439 4.399 3.960 -0.001 0.000 0.243 135 G HA3 0.439 4.399 3.960 -0.001 0.000 0.243 135 G C 0.753 175.607 174.900 -0.077 0.000 1.281 135 G CA 0.169 45.259 45.100 -0.017 0.000 0.854 135 G HN 1.056 nan 8.290 nan 0.000 0.560 136 A N 2.144 124.845 122.820 -0.198 0.000 1.986 136 A HA -0.123 4.196 4.320 -0.001 0.000 0.220 136 A C 2.307 179.846 177.584 -0.075 0.000 1.171 136 A CA 2.007 53.915 52.037 -0.215 0.000 0.640 136 A CB -0.288 18.459 19.000 -0.421 0.000 0.811 136 A HN 0.700 nan 8.150 nan 0.000 0.451 137 K N -0.453 119.924 120.400 -0.039 0.000 2.026 137 K HA -0.137 4.183 4.320 -0.001 0.000 0.208 137 K C 1.552 178.153 176.600 0.003 0.000 1.048 137 K CA 1.507 57.793 56.287 -0.001 0.000 0.929 137 K CB -0.195 32.314 32.500 0.016 0.000 0.713 137 K HN 0.446 nan 8.250 nan 0.000 0.439 138 D N 0.363 120.764 120.400 0.002 0.000 2.117 138 D HA -0.135 4.504 4.640 -0.001 0.000 0.198 138 D C 1.985 178.286 176.300 0.002 0.000 0.982 138 D CA 0.827 54.833 54.000 0.009 0.000 0.828 138 D CB -0.391 40.419 40.800 0.016 0.000 0.967 138 D HN -0.076 nan 8.370 nan 0.000 0.464 139 V N 1.402 121.310 119.914 -0.010 0.000 2.287 139 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 139 V C 2.518 178.611 176.094 -0.001 0.000 1.053 139 V CA 1.771 64.067 62.300 -0.007 0.000 1.027 139 V CB -0.299 31.512 31.823 -0.020 0.000 0.646 139 V HN 0.225 nan 8.190 nan 0.000 0.447 140 E N -0.087 120.112 120.200 -0.002 0.000 2.085 140 E HA -0.261 4.089 4.350 -0.001 0.000 0.194 140 E C 2.390 178.989 176.600 -0.002 0.000 0.994 140 E CA 1.587 57.988 56.400 0.002 0.000 0.801 140 E CB -0.025 29.680 29.700 0.007 0.000 0.743 140 E HN 0.512 nan 8.360 nan 0.000 0.453 141 R N -0.508 119.994 120.500 0.002 0.000 2.153 141 R HA -0.023 4.317 4.340 -0.001 0.000 0.218 141 R C 1.242 177.540 176.300 -0.004 0.000 1.072 141 R CA 0.793 56.895 56.100 0.002 0.000 0.990 141 R CB 0.171 30.480 30.300 0.014 0.000 0.889 141 R HN -0.037 nan 8.270 nan 0.000 0.452 142 Q N -0.635 119.165 119.800 -0.000 0.000 2.206 142 Q HA 0.111 4.451 4.340 -0.001 0.000 0.265 142 Q C 0.597 176.598 176.000 0.002 0.000 0.866 142 Q CA -0.104 55.699 55.803 0.001 0.000 1.073 142 Q CB 0.879 29.623 28.738 0.011 0.000 1.165 142 Q HN 0.211 nan 8.270 nan 0.000 0.465 143 S N -0.671 115.026 115.700 -0.006 0.000 2.440 143 S HA -0.092 4.378 4.470 -0.001 0.000 0.238 143 S C -0.786 173.831 174.600 0.029 0.000 1.010 143 S CA 0.677 58.883 58.200 0.009 0.000 0.972 143 S CB -1.055 62.138 63.200 -0.012 0.000 0.774 143 S HN 0.385 nan 8.310 nan 0.000 0.501 144 P HA -0.101 nan 4.420 nan 0.000 0.215 144 P C 0.654 178.005 177.300 0.086 0.000 1.157 144 P CA 1.399 64.518 63.100 0.033 0.000 0.868 144 P CB -0.327 31.349 31.700 -0.041 0.000 0.788 145 N N -0.561 118.167 118.700 0.047 0.000 2.270 145 N HA -0.077 4.663 4.740 -0.001 0.000 0.181 145 N C 1.820 177.349 175.510 0.032 0.000 1.016 145 N CA 0.701 53.772 53.050 0.035 0.000 0.870 145 N CB -0.568 37.930 38.487 0.019 0.000 0.979 145 N HN -0.070 nan 8.380 nan 0.000 0.431 146 V N 0.601 120.543 119.914 0.046 0.000 2.295 146 V HA -0.222 3.898 4.120 -0.001 0.000 0.246 146 V C 1.826 177.961 176.094 0.068 0.000 1.049 146 V CA 1.429 63.755 62.300 0.042 0.000 1.024 146 V CB -0.677 31.174 31.823 0.048 0.000 0.648 146 V HN 0.270 nan 8.190 nan 0.000 0.447 147 F N 1.384 121.318 119.950 -0.026 0.000 2.126 147 F HA -0.221 4.306 4.527 -0.001 0.000 0.299 147 F C 2.634 178.424 175.800 -0.018 0.000 1.096 147 F CA 2.270 60.257 58.000 -0.021 0.000 1.255 147 F CB -0.378 38.608 39.000 -0.023 0.000 0.997 147 F HN -0.020 nan 8.300 nan 0.000 0.479 148 R N -0.204 120.270 120.500 -0.042 0.000 2.096 148 R HA -0.169 4.171 4.340 -0.001 0.000 0.235 148 R C 2.246 178.463 176.300 -0.139 0.000 1.127 148 R CA 1.816 57.847 56.100 -0.116 0.000 0.968 148 R CB -0.261 30.038 30.300 -0.002 0.000 0.861 148 R HN 0.340 nan 8.270 nan 0.000 0.440 149 M N -0.218 119.323 119.600 -0.098 0.000 2.132 149 M HA -0.120 4.360 4.480 -0.001 0.000 0.263 149 M C 2.312 178.540 176.300 -0.120 0.000 1.065 149 M CA 1.725 56.968 55.300 -0.095 0.000 1.122 149 M CB -0.143 32.413 32.600 -0.073 0.000 1.365 149 M HN 0.135 nan 8.290 nan 0.000 0.411 150 R N 0.388 120.802 120.500 -0.143 0.000 2.081 150 R HA -0.091 4.249 4.340 -0.001 0.000 0.235 150 R C 2.115 178.286 176.300 -0.214 0.000 1.131 150 R CA 1.215 57.222 56.100 -0.155 0.000 0.960 150 R CB -0.660 29.554 30.300 -0.142 0.000 0.856 150 R HN 0.362 nan 8.270 nan 0.000 0.436 151 L N 0.314 121.328 121.223 -0.348 0.000 2.187 151 L HA -0.161 4.178 4.340 -0.001 0.000 0.213 151 L C 2.148 178.915 176.870 -0.171 0.000 1.100 151 L CA 1.205 55.852 54.840 -0.323 0.000 0.765 151 L CB -0.196 41.625 42.059 -0.397 0.000 0.904 151 L HN 0.266 nan 8.230 nan 0.000 0.437 152 M N -0.960 118.561 119.600 -0.132 0.000 2.563 152 M HA 0.145 4.625 4.480 -0.001 0.000 0.231 152 M C 1.086 177.347 176.300 -0.066 0.000 1.136 152 M CA 0.561 55.815 55.300 -0.077 0.000 1.026 152 M CB 0.369 32.935 32.600 -0.056 0.000 1.597 152 M HN 0.360 nan 8.290 nan 0.000 0.495 153 G N 0.968 109.721 108.800 -0.079 0.000 2.132 153 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.228 153 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.228 153 G C -0.064 174.801 174.900 -0.058 0.000 1.000 153 G CA 0.056 45.119 45.100 -0.062 0.000 0.693 153 G HN 0.651 nan 8.290 nan 0.000 0.515 154 A N -0.446 122.332 122.820 -0.069 0.000 2.312 154 A HA 0.792 5.112 4.320 -0.001 0.000 0.328 154 A C 0.190 177.731 177.584 -0.072 0.000 1.158 154 A CA -0.225 51.771 52.037 -0.069 0.000 0.821 154 A CB 1.017 19.970 19.000 -0.077 0.000 1.170 154 A HN 0.440 nan 8.150 nan 0.000 0.490 155 E N 1.109 121.263 120.200 -0.077 0.000 2.227 155 E HA 0.479 4.829 4.350 -0.001 0.000 0.282 155 E C -1.381 175.152 176.600 -0.111 0.000 1.015 155 E CA -0.325 56.026 56.400 -0.082 0.000 0.823 155 E CB 1.125 30.776 29.700 -0.080 0.000 1.081 155 E HN 0.361 nan 8.360 nan 0.000 0.396 156 V N 6.702 126.560 119.914 -0.092 0.000 2.357 156 V HA 0.318 4.437 4.120 -0.001 0.000 0.284 156 V C -0.109 175.925 176.094 -0.101 0.000 1.018 156 V CA -0.532 61.709 62.300 -0.100 0.000 0.841 156 V CB 1.202 32.992 31.823 -0.055 0.000 0.991 156 V HN 0.604 nan 8.190 nan 0.000 0.437 157 I N 7.900 128.367 120.570 -0.171 0.000 2.328 157 I HA 0.362 4.531 4.170 -0.001 0.000 0.287 157 I C -2.403 173.694 176.117 -0.034 0.000 1.012 157 I CA -1.921 59.295 61.300 -0.140 0.000 1.195 157 I CB 1.980 39.755 38.000 -0.375 0.000 1.350 157 I HN 0.432 nan 8.210 nan 0.000 0.464 158 P HA 0.146 nan 4.420 nan 0.000 0.280 158 P C -0.113 177.173 177.300 -0.024 0.000 1.300 158 P CA -0.191 62.891 63.100 -0.030 0.000 0.785 158 P CB 0.799 32.471 31.700 -0.047 0.000 0.874 159 V N 4.654 124.568 119.914 -0.001 0.000 2.740 159 V HA -0.032 4.088 4.120 -0.001 0.000 0.303 159 V C 0.833 176.846 176.094 -0.135 0.000 1.054 159 V CA 0.753 63.086 62.300 0.054 0.000 1.106 159 V CB 0.076 31.959 31.823 0.100 0.000 0.957 159 V HN 0.644 nan 8.190 nan 0.000 0.486 160 H N 0.587 119.704 119.070 0.077 0.000 3.052 160 H HA 0.229 4.785 4.556 -0.001 0.000 0.257 160 H C 0.670 176.029 175.328 0.052 0.000 1.193 160 H CA -0.185 55.898 56.048 0.059 0.000 1.072 160 H CB 0.430 30.222 29.762 0.050 0.000 1.685 160 H HN 0.569 nan 8.280 nan 0.000 0.630 161 S N 1.766 117.548 115.700 0.136 0.000 2.671 161 S HA 0.266 4.736 4.470 -0.001 0.000 0.331 161 S C 1.503 176.152 174.600 0.080 0.000 1.182 161 S CA 0.465 58.723 58.200 0.096 0.000 1.276 161 S CB -0.274 62.971 63.200 0.076 0.000 1.360 161 S HN 0.830 nan 8.310 nan 0.000 0.563 162 G N 4.110 112.956 108.800 0.077 0.000 3.581 162 G HA2 -0.399 3.561 3.960 -0.001 0.000 0.336 162 G HA3 -0.399 3.561 3.960 -0.001 0.000 0.336 162 G C 1.226 176.161 174.900 0.059 0.000 1.259 162 G CA 0.600 45.736 45.100 0.060 0.000 1.001 162 G HN 0.726 nan 8.290 nan 0.000 0.662 163 S N 1.789 117.523 115.700 0.056 0.000 2.527 163 S HA 0.411 4.881 4.470 -0.001 0.000 0.222 163 S C 1.771 176.403 174.600 0.053 0.000 0.985 163 S CA 1.427 59.659 58.200 0.052 0.000 0.921 163 S CB -0.048 63.184 63.200 0.054 0.000 0.772 163 S HN 2.330 nan 8.310 nan 0.000 0.529 164 A N 1.309 124.161 122.820 0.053 0.000 2.665 164 A HA -0.184 4.136 4.320 -0.001 0.000 0.301 164 A C 0.580 178.180 177.584 0.028 0.000 1.509 164 A CA 1.119 53.172 52.037 0.027 0.000 0.789 164 A CB -2.182 16.817 19.000 -0.003 0.000 1.024 164 A HN 0.411 nan 8.150 nan 0.000 0.460 165 T N -1.377 113.212 114.554 0.058 0.000 2.883 165 T HA 0.516 4.866 4.350 -0.001 0.000 0.284 165 T C 1.406 176.164 174.700 0.097 0.000 1.041 165 T CA -0.100 62.041 62.100 0.070 0.000 1.007 165 T CB 0.998 69.912 68.868 0.076 0.000 1.220 165 T HN 0.874 nan 8.240 nan 0.000 0.552 166 L N 1.700 122.986 121.223 0.104 0.000 2.051 166 L HA -0.206 4.134 4.340 -0.001 0.000 0.214 166 L C 2.466 179.454 176.870 0.196 0.000 1.076 166 L CA 2.182 57.097 54.840 0.125 0.000 0.758 166 L CB -0.727 41.397 42.059 0.109 0.000 0.890 166 L HN 0.796 nan 8.230 nan 0.000 0.433 167 K N -1.444 119.123 120.400 0.278 0.000 2.152 167 K HA -0.185 4.134 4.320 -0.001 0.000 0.206 167 K C 1.562 178.347 176.600 0.307 0.000 1.048 167 K CA 1.881 58.446 56.287 0.463 0.000 0.933 167 K CB -0.727 32.077 32.500 0.506 0.000 0.721 167 K HN 0.473 nan 8.250 nan 0.000 0.447 168 D N 1.273 121.789 120.400 0.192 0.000 2.149 168 D HA -0.074 4.566 4.640 -0.001 0.000 0.201 168 D C 2.112 178.468 176.300 0.093 0.000 0.972 168 D CA 1.308 55.382 54.000 0.124 0.000 0.835 168 D CB -0.047 40.812 40.800 0.099 0.000 0.966 168 D HN 0.426 nan 8.370 nan 0.000 0.476 169 A N 1.293 124.180 122.820 0.113 0.000 1.858 169 A HA -0.188 4.132 4.320 -0.001 0.000 0.216 169 A C 2.607 180.237 177.584 0.075 0.000 1.190 169 A CA 1.286 53.391 52.037 0.112 0.000 0.617 169 A CB -1.096 17.987 19.000 0.137 0.000 0.827 169 A HN 0.319 nan 8.150 nan 0.000 0.443 170 C N -0.709 118.663 119.300 0.120 0.000 2.385 170 C HA -0.161 4.299 4.460 -0.001 0.000 0.275 170 C C 2.702 177.699 174.990 0.013 0.000 1.207 170 C CA 1.502 60.592 59.018 0.120 0.000 1.760 170 C CB -1.765 26.116 27.740 0.235 0.000 2.051 170 C HN 0.730 nan 8.230 nan 0.000 0.467 171 N N 0.577 119.285 118.700 0.012 0.000 2.043 171 N HA -0.123 4.617 4.740 -0.001 0.000 0.193 171 N C 1.840 177.258 175.510 -0.154 0.000 1.037 171 N CA 1.210 54.218 53.050 -0.069 0.000 0.851 171 N CB -0.365 38.103 38.487 -0.032 0.000 1.027 171 N HN 0.414 nan 8.380 nan 0.000 0.422 172 E N 0.177 120.262 120.200 -0.192 0.000 2.153 172 E HA -0.086 4.264 4.350 -0.001 0.000 0.194 172 E C 1.720 177.922 176.600 -0.663 0.000 0.988 172 E CA 0.823 57.006 56.400 -0.361 0.000 0.811 172 E CB -0.255 29.237 29.700 -0.347 0.000 0.746 172 E HN 0.390 nan 8.360 nan 0.000 0.466 173 A N 0.788 123.241 122.820 -0.613 0.000 1.898 173 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 173 A C 2.370 179.651 177.584 -0.505 0.000 1.181 173 A CA 0.819 52.516 52.037 -0.566 0.000 0.620 173 A CB -0.570 18.321 19.000 -0.182 0.000 0.819 173 A HN 0.218 nan 8.150 nan 0.000 0.442 174 L N -0.977 119.986 121.223 -0.434 0.000 2.093 174 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 174 L C 2.902 179.702 176.870 -0.117 0.000 1.085 174 L CA 1.318 55.988 54.840 -0.283 0.000 0.755 174 L CB -0.484 41.472 42.059 -0.170 0.000 0.904 174 L HN 0.421 nan 8.230 nan 0.000 0.435 175 R N -0.122 120.292 120.500 -0.143 0.000 2.083 175 R HA -0.230 4.110 4.340 -0.001 0.000 0.237 175 R C 1.967 178.244 176.300 -0.038 0.000 1.137 175 R CA 1.917 57.966 56.100 -0.085 0.000 0.951 175 R CB -0.528 29.713 30.300 -0.097 0.000 0.851 175 R HN 0.330 nan 8.270 nan 0.000 0.434 176 D N 0.041 120.400 120.400 -0.070 0.000 2.104 176 D HA -0.218 4.422 4.640 -0.001 0.000 0.194 176 D C 1.577 177.974 176.300 0.162 0.000 0.994 176 D CA 1.000 55.029 54.000 0.048 0.000 0.830 176 D CB -0.236 40.605 40.800 0.069 0.000 0.959 176 D HN 0.228 nan 8.370 nan 0.000 0.452 177 W N 1.242 122.492 121.300 -0.082 0.000 2.421 177 W HA -0.022 4.637 4.660 -0.000 0.000 0.270 177 W C 2.407 178.979 176.519 0.088 0.000 1.233 177 W CA 1.285 58.627 57.345 -0.004 0.000 1.226 177 W CB -0.511 28.873 29.460 -0.127 0.000 1.121 177 W HN -0.093 nan 8.180 nan 0.000 0.579 178 S N -0.319 115.417 115.700 0.059 0.000 2.370 178 S HA -0.158 4.312 4.470 -0.001 0.000 0.226 178 S C 2.002 176.676 174.600 0.123 0.000 1.033 178 S CA 1.631 59.824 58.200 -0.010 0.000 1.011 178 S CB -0.945 62.244 63.200 -0.018 0.000 0.852 178 S HN 0.457 nan 8.310 nan 0.000 0.457 179 G N 0.656 109.515 108.800 0.099 0.000 2.441 179 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.212 179 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.212 179 G C 1.322 176.243 174.900 0.035 0.000 1.164 179 G CA 0.557 45.697 45.100 0.066 0.000 0.811 179 G HN 0.553 nan 8.290 nan 0.000 0.535 180 S N 0.650 116.417 115.700 0.111 0.000 2.593 180 S HA 0.002 4.472 4.470 -0.001 0.000 0.217 180 S C 1.769 176.435 174.600 0.110 0.000 0.966 180 S CA 0.327 58.594 58.200 0.111 0.000 0.914 180 S CB -0.436 62.891 63.200 0.212 0.000 0.776 180 S HN 0.692 nan 8.310 nan 0.000 0.523 181 Y N 2.228 122.492 120.300 -0.061 0.000 2.738 181 Y HA -0.046 4.504 4.550 -0.001 0.000 0.293 181 Y C 1.264 177.188 175.900 0.040 0.000 1.156 181 Y CA 0.665 58.704 58.100 -0.102 0.000 1.410 181 Y CB -0.944 37.139 38.460 -0.627 0.000 0.966 181 Y HN 0.165 nan 8.280 nan 0.000 0.568 182 E N 0.497 120.534 120.200 -0.271 0.000 2.140 182 E HA -0.039 4.311 4.350 -0.001 0.000 0.191 182 E C 2.128 178.727 176.600 -0.001 0.000 0.973 182 E CA 1.613 57.903 56.400 -0.184 0.000 0.829 182 E CB -0.342 29.183 29.700 -0.292 0.000 0.781 182 E HN 0.642 nan 8.360 nan 0.000 0.466 183 T N -2.044 112.528 114.554 0.030 0.000 3.034 183 T HA 0.434 4.783 4.350 -0.001 0.000 0.248 183 T C 0.966 175.760 174.700 0.157 0.000 1.040 183 T CA 0.095 62.242 62.100 0.079 0.000 1.107 183 T CB 0.104 69.001 68.868 0.050 0.000 0.932 183 T HN 0.121 nan 8.240 nan 0.000 0.474 184 A N 1.191 124.153 122.820 0.236 0.000 2.295 184 A HA 0.686 5.006 4.320 -0.001 0.000 0.318 184 A C -0.810 177.060 177.584 0.477 0.000 1.134 184 A CA -0.644 51.581 52.037 0.312 0.000 0.827 184 A CB 0.511 19.698 19.000 0.312 0.000 1.136 184 A HN 0.639 nan 8.150 nan 0.000 0.493 185 H N -0.019 119.206 119.070 0.258 0.000 2.469 185 H HA 0.518 5.074 4.556 -0.001 0.000 0.342 185 H C -1.685 173.622 175.328 -0.036 0.000 1.115 185 H CA -0.511 55.659 56.048 0.203 0.000 1.204 185 H CB 0.956 30.806 29.762 0.147 0.000 1.492 185 H HN 0.578 nan 8.280 nan 0.000 0.499 186 Y N 5.361 124.912 120.300 -1.248 0.000 2.350 186 Y HA 0.254 4.803 4.550 -0.001 0.000 0.340 186 Y C -0.665 174.642 175.900 -0.988 0.000 1.006 186 Y CA -1.074 56.339 58.100 -1.145 0.000 1.166 186 Y CB 0.596 38.014 38.460 -1.738 0.000 1.168 186 Y HN 0.739 nan 8.280 nan 0.000 0.502 187 M N 8.593 127.739 119.600 -0.757 0.000 2.289 187 M HA 0.248 4.728 4.480 -0.001 0.000 0.354 187 M C -1.602 174.288 176.300 -0.683 0.000 1.210 187 M CA -1.036 54.001 55.300 -0.438 0.000 1.174 187 M CB 0.035 32.573 32.600 -0.103 0.000 1.297 187 M HN 0.640 nan 8.290 nan 0.000 0.423 188 L N 4.230 124.846 121.223 -1.012 0.000 2.367 188 L HA 0.410 4.750 4.340 -0.001 0.000 0.275 188 L C 1.209 177.656 176.870 -0.705 0.000 1.129 188 L CA 0.745 54.929 54.840 -1.093 0.000 0.839 188 L CB 1.357 42.580 42.059 -1.394 0.000 1.133 188 L HN 0.744 nan 8.230 nan 0.000 0.453 189 G N 2.515 110.747 108.800 -0.948 0.000 2.471 189 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.219 189 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.219 189 G C 0.621 175.113 174.900 -0.680 0.000 1.125 189 G CA 0.977 45.303 45.100 -1.290 0.000 0.775 189 G HN 0.654 nan 8.290 nan 0.000 0.548 190 T N -2.244 111.991 114.554 -0.532 0.000 2.696 190 T HA 0.550 4.900 4.350 -0.001 0.000 0.291 190 T C -0.498 174.052 174.700 -0.250 0.000 1.095 190 T CA 0.181 62.067 62.100 -0.357 0.000 1.026 190 T CB 1.303 69.896 68.868 -0.459 0.000 1.390 190 T HN 0.272 nan 8.240 nan 0.000 0.513 191 A N 1.135 123.867 122.820 -0.146 0.000 3.074 191 A HA 0.696 5.015 4.320 -0.001 0.000 0.251 191 A C 0.531 178.077 177.584 -0.064 0.000 1.695 191 A CA 0.288 52.267 52.037 -0.097 0.000 1.343 191 A CB -1.585 17.355 19.000 -0.100 0.000 1.078 191 A HN 1.103 nan 8.150 nan 0.000 0.644 192 A N -0.793 121.978 122.820 -0.080 0.000 2.524 192 A HA 0.972 5.291 4.320 -0.001 0.000 0.286 192 A C 0.574 178.180 177.584 0.037 0.000 1.203 192 A CA -0.065 51.984 52.037 0.021 0.000 0.736 192 A CB 0.400 19.413 19.000 0.021 0.000 1.322 192 A HN 2.287 nan 8.150 nan 0.000 0.424 193 G N -1.151 107.742 108.800 0.154 0.000 2.615 193 G HA2 0.042 4.002 3.960 -0.001 0.000 0.218 193 G HA3 0.042 4.002 3.960 -0.001 0.000 0.218 193 G C -3.201 171.844 174.900 0.243 0.000 1.339 193 G CA -0.266 44.948 45.100 0.190 0.000 0.884 193 G HN 0.854 nan 8.290 nan 0.000 0.559 194 P HA 0.243 nan 4.420 nan 0.000 0.275 194 P C 0.006 177.459 177.300 0.254 0.000 1.228 194 P CA -0.375 62.883 63.100 0.263 0.000 0.786 194 P CB 0.513 32.370 31.700 0.262 0.000 0.927 195 H N 5.020 124.121 119.070 0.052 0.000 2.871 195 H HA 0.017 4.572 4.556 -0.001 0.000 0.355 195 H C -1.580 173.706 175.328 -0.070 0.000 1.092 195 H CA -0.932 55.100 56.048 -0.027 0.000 1.420 195 H CB 0.705 30.403 29.762 -0.107 0.000 1.400 195 H HN 0.280 nan 8.280 nan 0.000 0.604 196 P HA -0.017 nan 4.420 nan 0.000 0.261 196 P C 0.447 177.420 177.300 -0.544 0.000 1.352 196 P CA 0.146 62.665 63.100 -0.969 0.000 0.891 196 P CB -0.145 30.941 31.700 -1.023 0.000 1.383 197 Y N 1.593 121.763 120.300 -0.216 0.000 2.145 197 Y HA -0.093 4.457 4.550 -0.001 0.000 0.286 197 Y C -0.169 175.631 175.900 -0.165 0.000 1.145 197 Y CA 1.861 59.842 58.100 -0.198 0.000 1.148 197 Y CB -2.474 35.908 38.460 -0.129 0.000 0.981 197 Y HN 0.136 nan 8.280 nan 0.000 0.507 198 P HA -0.202 nan 4.420 nan 0.000 0.218 198 P C 1.486 178.806 177.300 0.033 0.000 1.154 198 P CA 2.854 66.004 63.100 0.084 0.000 0.872 198 P CB -0.125 31.729 31.700 0.256 0.000 0.790 199 T N -1.555 113.019 114.554 0.034 0.000 2.896 199 T HA 0.012 4.362 4.350 -0.001 0.000 0.263 199 T C 1.785 176.278 174.700 -0.345 0.000 1.050 199 T CA 0.786 62.865 62.100 -0.035 0.000 1.140 199 T CB -0.639 68.243 68.868 0.023 0.000 0.877 199 T HN 0.059 nan 8.240 nan 0.000 0.457 200 I N 0.850 121.032 120.570 -0.647 0.000 2.162 200 I HA -0.124 4.045 4.170 -0.001 0.000 0.238 200 I C 2.458 178.191 176.117 -0.641 0.000 1.076 200 I CA 0.912 61.570 61.300 -1.070 0.000 1.353 200 I CB -0.351 37.043 38.000 -1.010 0.000 1.063 200 I HN 0.048 nan 8.210 nan 0.000 0.408 201 V N 1.099 120.848 119.914 -0.275 0.000 2.392 201 V HA -0.312 3.808 4.120 -0.001 0.000 0.249 201 V C 2.605 178.682 176.094 -0.029 0.000 1.059 201 V CA 2.031 64.284 62.300 -0.077 0.000 1.051 201 V CB -0.923 30.870 31.823 -0.051 0.000 0.658 201 V HN 0.440 nan 8.190 nan 0.000 0.455 202 R N 0.166 120.625 120.500 -0.068 0.000 2.070 202 R HA -0.168 4.171 4.340 -0.001 0.000 0.233 202 R C 2.272 178.604 176.300 0.054 0.000 1.137 202 R CA 1.716 57.811 56.100 -0.009 0.000 0.945 202 R CB -0.222 30.064 30.300 -0.023 0.000 0.845 202 R HN 0.469 nan 8.270 nan 0.000 0.430 203 E N -0.030 120.178 120.200 0.013 0.000 2.204 203 E HA -0.155 4.195 4.350 -0.001 0.000 0.195 203 E C 1.466 178.299 176.600 0.389 0.000 0.990 203 E CA 0.806 57.295 56.400 0.148 0.000 0.821 203 E CB -0.048 29.745 29.700 0.155 0.000 0.750 203 E HN 0.360 nan 8.360 nan 0.000 0.477 204 F N 0.330 120.408 119.950 0.214 0.000 2.797 204 F HA 0.112 4.638 4.527 -0.001 0.000 0.302 204 F C 1.832 177.786 175.800 0.257 0.000 1.130 204 F CA 0.302 58.482 58.000 0.299 0.000 1.387 204 F CB 0.231 39.342 39.000 0.184 0.000 1.107 204 F HN -0.069 nan 8.300 nan 0.000 0.577 205 Q N -0.388 119.607 119.800 0.325 0.000 2.245 205 Q HA 0.100 4.439 4.340 -0.001 0.000 0.236 205 Q C 2.071 178.169 176.000 0.163 0.000 0.842 205 Q CA 0.022 55.957 55.803 0.220 0.000 0.945 205 Q CB 0.221 29.058 28.738 0.165 0.000 1.122 205 Q HN 0.488 nan 8.270 nan 0.000 0.506 206 R N 0.934 121.535 120.500 0.168 0.000 2.328 206 R HA -0.029 4.311 4.340 -0.001 0.000 0.207 206 R C 1.830 178.178 176.300 0.079 0.000 1.056 206 R CA 0.930 57.096 56.100 0.110 0.000 1.016 206 R CB -0.331 30.038 30.300 0.115 0.000 0.872 206 R HN 0.094 nan 8.270 nan 0.000 0.471 207 M N 0.095 119.751 119.600 0.093 0.000 2.394 207 M HA -0.006 4.474 4.480 -0.001 0.000 0.264 207 M C 1.701 178.017 176.300 0.026 0.000 1.073 207 M CA 1.338 56.663 55.300 0.042 0.000 1.111 207 M CB -0.669 31.938 32.600 0.012 0.000 1.401 207 M HN 0.177 nan 8.290 nan 0.000 0.448 208 I N 1.733 122.331 120.570 0.046 0.000 2.099 208 I HA -0.207 3.962 4.170 -0.001 0.000 0.239 208 I C 2.831 178.971 176.117 0.038 0.000 1.066 208 I CA 1.754 63.082 61.300 0.047 0.000 1.324 208 I CB -1.318 36.717 38.000 0.058 0.000 1.037 208 I HN 0.427 nan 8.210 nan 0.000 0.401 209 G N 0.203 109.017 108.800 0.023 0.000 2.422 209 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.218 209 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.218 209 G C 1.515 176.308 174.900 -0.177 0.000 1.146 209 G CA 0.485 45.559 45.100 -0.042 0.000 0.769 209 G HN 0.442 nan 8.290 nan 0.000 0.547 210 E N 0.255 120.386 120.200 -0.115 0.000 2.150 210 E HA -0.087 4.262 4.350 -0.001 0.000 0.193 210 E C 2.344 178.898 176.600 -0.076 0.000 0.985 210 E CA 0.874 57.203 56.400 -0.119 0.000 0.814 210 E CB -0.033 29.634 29.700 -0.054 0.000 0.752 210 E HN 0.560 nan 8.360 nan 0.000 0.466 211 E N 0.125 120.304 120.200 -0.035 0.000 2.046 211 E HA -0.097 4.252 4.350 -0.001 0.000 0.190 211 E C 2.131 178.732 176.600 0.002 0.000 0.982 211 E CA 1.303 57.695 56.400 -0.014 0.000 0.800 211 E CB 0.090 29.789 29.700 -0.001 0.000 0.756 211 E HN 0.106 nan 8.360 nan 0.000 0.449 212 T N 1.312 115.887 114.554 0.036 0.000 2.684 212 T HA -0.233 4.116 4.350 -0.001 0.000 0.267 212 T C 1.803 176.582 174.700 0.133 0.000 1.036 212 T CA 1.596 63.757 62.100 0.102 0.000 1.148 212 T CB -0.189 68.808 68.868 0.216 0.000 0.863 212 T HN 0.113 nan 8.240 nan 0.000 0.436 213 K N 1.063 121.521 120.400 0.098 0.000 2.044 213 K HA -0.117 4.202 4.320 -0.001 0.000 0.210 213 K C 2.472 179.101 176.600 0.048 0.000 1.049 213 K CA 1.459 57.813 56.287 0.112 0.000 0.927 213 K CB -0.351 32.056 32.500 -0.155 0.000 0.713 213 K HN 0.301 nan 8.250 nan 0.000 0.443 214 A N 0.776 123.595 122.820 -0.001 0.000 1.930 214 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 214 A C 1.989 179.567 177.584 -0.011 0.000 1.175 214 A CA 1.408 53.441 52.037 -0.005 0.000 0.627 214 A CB -0.395 18.596 19.000 -0.014 0.000 0.815 214 A HN 0.492 nan 8.150 nan 0.000 0.443 215 Q N -1.225 118.564 119.800 -0.019 0.000 2.083 215 Q HA -0.041 4.298 4.340 -0.001 0.000 0.198 215 Q C 2.002 177.943 176.000 -0.099 0.000 0.969 215 Q CA 1.274 57.048 55.803 -0.048 0.000 0.838 215 Q CB -0.245 28.465 28.738 -0.047 0.000 0.900 215 Q HN 0.646 nan 8.270 nan 0.000 0.436 216 I N 0.602 121.107 120.570 -0.108 0.000 2.315 216 I HA -0.231 3.938 4.170 -0.001 0.000 0.248 216 I C 1.753 177.815 176.117 -0.092 0.000 1.117 216 I CA 1.186 62.377 61.300 -0.182 0.000 1.404 216 I CB 0.063 37.993 38.000 -0.116 0.000 1.071 216 I HN 0.158 nan 8.210 nan 0.000 0.419 217 L N -0.210 120.997 121.223 -0.026 0.000 2.201 217 L HA -0.176 4.164 4.340 -0.001 0.000 0.212 217 L C 2.066 178.928 176.870 -0.014 0.000 1.105 217 L CA 1.500 56.336 54.840 -0.007 0.000 0.775 217 L CB -0.698 41.371 42.059 0.015 0.000 0.913 217 L HN 0.306 nan 8.230 nan 0.000 0.440 218 D N 0.202 120.588 120.400 -0.024 0.000 2.084 218 D HA -0.169 4.471 4.640 -0.001 0.000 0.196 218 D C 2.178 178.471 176.300 -0.012 0.000 0.985 218 D CA 1.380 55.371 54.000 -0.015 0.000 0.826 218 D CB 0.263 41.054 40.800 -0.015 0.000 0.978 218 D HN 0.097 nan 8.370 nan 0.000 0.456 219 K N -0.242 120.136 120.400 -0.036 0.000 1.991 219 K HA -0.022 4.297 4.320 -0.001 0.000 0.207 219 K C 1.813 178.424 176.600 0.020 0.000 1.045 219 K CA 0.936 57.219 56.287 -0.006 0.000 0.937 219 K CB 0.047 32.518 32.500 -0.048 0.000 0.720 219 K HN 0.117 nan 8.250 nan 0.000 0.438 220 E N -0.535 119.657 120.200 -0.014 0.000 2.472 220 E HA 0.041 4.391 4.350 -0.001 0.000 0.196 220 E C 0.946 177.556 176.600 0.016 0.000 1.033 220 E CA 0.439 56.853 56.400 0.025 0.000 0.886 220 E CB 0.915 30.631 29.700 0.027 0.000 0.944 220 E HN 0.535 nan 8.360 nan 0.000 0.492 221 G N 2.785 111.588 108.800 0.006 0.000 2.166 221 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.260 221 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.260 221 G C 0.368 175.276 174.900 0.013 0.000 0.986 221 G CA 1.246 46.353 45.100 0.011 0.000 0.683 221 G HN 0.411 nan 8.290 nan 0.000 0.527 222 R N -2.532 117.974 120.500 0.011 0.000 2.747 222 R HA 0.779 5.119 4.340 -0.001 0.000 0.272 222 R C -1.154 175.153 176.300 0.012 0.000 1.032 222 R CA -1.330 54.779 56.100 0.015 0.000 0.896 222 R CB 0.525 30.832 30.300 0.013 0.000 1.253 222 R HN 0.099 nan 8.270 nan 0.000 0.461 223 L N 2.379 123.611 121.223 0.016 0.000 2.375 223 L HA 0.498 4.838 4.340 -0.001 0.000 0.271 223 L C -1.844 174.994 176.870 -0.054 0.000 1.107 223 L CA -2.117 52.727 54.840 0.006 0.000 0.806 223 L CB 0.227 42.305 42.059 0.031 0.000 1.146 223 L HN 0.661 nan 8.230 nan 0.000 0.447 224 P HA -0.009 nan 4.420 nan 0.000 0.272 224 P C -0.471 176.751 177.300 -0.130 0.000 1.248 224 P CA -0.013 63.016 63.100 -0.119 0.000 0.799 224 P CB 1.016 32.616 31.700 -0.167 0.000 0.997 225 D N -1.159 119.185 120.400 -0.093 0.000 2.338 225 D HA 0.239 4.879 4.640 -0.001 0.000 0.208 225 D C 0.488 176.721 176.300 -0.112 0.000 0.997 225 D CA 0.701 54.651 54.000 -0.084 0.000 0.880 225 D CB 0.665 41.437 40.800 -0.047 0.000 0.980 225 D HN 0.466 nan 8.370 nan 0.000 0.509 226 A N 0.584 123.335 122.820 -0.115 0.000 2.574 226 A HA 0.525 4.845 4.320 -0.001 0.000 0.297 226 A C -1.118 176.400 177.584 -0.109 0.000 1.062 226 A CA -0.699 51.266 52.037 -0.120 0.000 0.686 226 A CB 1.773 20.736 19.000 -0.062 0.000 1.285 226 A HN -0.050 nan 8.150 nan 0.000 0.403 227 V N -0.279 119.577 119.914 -0.096 0.000 2.487 227 V HA 0.889 5.008 4.120 -0.001 0.000 0.298 227 V C -0.967 175.196 176.094 0.115 0.000 1.028 227 V CA -0.655 61.651 62.300 0.009 0.000 0.860 227 V CB 0.839 32.674 31.823 0.020 0.000 0.991 227 V HN 0.646 nan 8.190 nan 0.000 0.427 228 I N 4.138 124.781 120.570 0.123 0.000 2.603 228 I HA 0.982 5.152 4.170 -0.001 0.000 0.300 228 I C 0.334 176.528 176.117 0.127 0.000 1.017 228 I CA -0.403 60.972 61.300 0.126 0.000 1.098 228 I CB 2.004 40.069 38.000 0.109 0.000 1.279 228 I HN 1.157 nan 8.210 nan 0.000 0.437 229 A N 3.407 126.291 122.820 0.105 0.000 2.555 229 A HA 0.612 4.932 4.320 -0.001 0.000 0.297 229 A C -0.453 177.124 177.584 -0.011 0.000 1.060 229 A CA -0.813 51.229 52.037 0.009 0.000 0.710 229 A CB 0.469 19.403 19.000 -0.110 0.000 1.282 229 A HN 0.946 nan 8.150 nan 0.000 0.399 230 C N 0.427 119.711 119.300 -0.026 0.000 2.649 230 C HA 0.769 5.229 4.460 -0.001 0.000 0.377 230 C C 0.320 175.266 174.990 -0.072 0.000 1.321 230 C CA -0.526 58.476 59.018 -0.027 0.000 2.368 230 C CB 0.137 27.866 27.740 -0.018 0.000 2.597 230 C HN 0.819 nan 8.230 nan 0.000 0.678 231 V N 2.809 122.685 119.914 -0.063 0.000 2.385 231 V HA 0.495 4.614 4.120 -0.001 0.000 0.277 231 V C 0.963 177.026 176.094 -0.052 0.000 1.012 231 V CA 0.698 62.949 62.300 -0.082 0.000 0.832 231 V CB 0.662 32.422 31.823 -0.105 0.000 1.028 231 V HN 1.282 nan 8.190 nan 0.000 0.436 232 G N 3.424 112.203 108.800 -0.034 0.000 2.551 232 G HA2 0.130 4.090 3.960 -0.001 0.000 0.214 232 G HA3 0.130 4.090 3.960 -0.001 0.000 0.214 232 G C 1.269 176.242 174.900 0.122 0.000 1.250 232 G CA 1.077 46.184 45.100 0.011 0.000 0.825 232 G HN 0.818 nan 8.290 nan 0.000 0.549 233 G N -1.607 107.255 108.800 0.103 0.000 2.781 233 G HA2 0.408 4.368 3.960 -0.001 0.000 0.208 233 G HA3 0.408 4.368 3.960 -0.001 0.000 0.208 233 G C 0.988 175.964 174.900 0.126 0.000 1.099 233 G CA 0.794 46.006 45.100 0.186 0.000 0.776 233 G HN 1.660 nan 8.290 nan 0.000 0.532 234 G N 0.141 108.990 108.800 0.082 0.000 2.183 234 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.168 234 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.168 234 G C 1.383 176.372 174.900 0.149 0.000 1.008 234 G CA 0.918 46.151 45.100 0.221 0.000 0.677 234 G HN 0.975 nan 8.290 nan 0.000 0.498 235 S N 1.121 116.845 115.700 0.040 0.000 2.371 235 S HA -0.121 4.349 4.470 -0.001 0.000 0.224 235 S C 2.044 176.659 174.600 0.025 0.000 1.029 235 S CA 1.760 59.985 58.200 0.041 0.000 0.978 235 S CB -0.510 62.734 63.200 0.074 0.000 0.833 235 S HN 1.023 nan 8.310 nan 0.000 0.466 236 N N 3.353 122.014 118.700 -0.065 0.000 2.120 236 N HA -0.029 4.711 4.740 -0.001 0.000 0.188 236 N C 1.743 177.104 175.510 -0.248 0.000 1.024 236 N CA 1.504 54.398 53.050 -0.260 0.000 0.852 236 N CB -0.788 37.247 38.487 -0.753 0.000 1.003 236 N HN 0.444 nan 8.380 nan 0.000 0.424 237 A N 0.403 123.059 122.820 -0.274 0.000 1.877 237 A HA -0.053 4.266 4.320 -0.001 0.000 0.216 237 A C 2.270 179.436 177.584 -0.697 0.000 1.186 237 A CA 1.510 53.221 52.037 -0.543 0.000 0.620 237 A CB -0.897 17.857 19.000 -0.411 0.000 0.822 237 A HN 0.392 nan 8.150 nan 0.000 0.443 238 I N -0.023 120.421 120.570 -0.209 0.000 2.617 238 I HA 0.005 4.175 4.170 -0.001 0.000 0.256 238 I C 2.230 178.300 176.117 -0.079 0.000 1.167 238 I CA 1.041 62.263 61.300 -0.130 0.000 1.469 238 I CB -0.541 37.361 38.000 -0.162 0.000 1.098 238 I HN 0.222 nan 8.210 nan 0.000 0.436 239 G N 0.192 108.952 108.800 -0.067 0.000 2.418 239 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.217 239 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.217 239 G C 1.580 176.484 174.900 0.007 0.000 1.158 239 G CA 1.079 46.182 45.100 0.006 0.000 0.771 239 G HN 0.345 nan 8.290 nan 0.000 0.545 240 M N 0.278 119.843 119.600 -0.057 0.000 2.077 240 M HA 0.176 4.655 4.480 -0.001 0.000 0.261 240 M C 2.076 178.527 176.300 0.253 0.000 1.070 240 M CA 1.002 56.338 55.300 0.060 0.000 1.125 240 M CB -0.723 31.871 32.600 -0.010 0.000 1.339 240 M HN 0.142 nan 8.290 nan 0.000 0.409 241 F N 0.441 120.507 119.950 0.194 0.000 2.186 241 F HA 0.113 4.639 4.527 -0.001 0.000 0.299 241 F C 2.528 178.434 175.800 0.176 0.000 1.090 241 F CA 0.675 58.811 58.000 0.226 0.000 1.307 241 F CB -2.188 36.919 39.000 0.179 0.000 1.019 241 F HN 0.263 nan 8.300 nan 0.000 0.489 242 A N 0.202 123.184 122.820 0.269 0.000 1.903 242 A HA -0.318 4.001 4.320 -0.001 0.000 0.219 242 A C 1.937 179.577 177.584 0.092 0.000 1.191 242 A CA 2.475 54.611 52.037 0.165 0.000 0.638 242 A CB -1.246 17.817 19.000 0.104 0.000 0.823 242 A HN 0.348 nan 8.150 nan 0.000 0.451 243 D N -2.475 117.905 120.400 -0.034 0.000 2.347 243 D HA 0.023 4.662 4.640 -0.001 0.000 0.215 243 D C 1.031 177.195 176.300 -0.226 0.000 0.976 243 D CA 0.579 54.473 54.000 -0.176 0.000 0.884 243 D CB -0.094 40.511 40.800 -0.325 0.000 0.915 243 D HN 0.412 nan 8.370 nan 0.000 0.526 244 F N -0.222 119.792 119.950 0.106 0.000 2.746 244 F HA 0.288 4.815 4.527 -0.001 0.000 0.297 244 F C 1.787 177.625 175.800 0.063 0.000 1.113 244 F CA -0.136 57.911 58.000 0.079 0.000 1.367 244 F CB -0.114 38.937 39.000 0.085 0.000 1.111 244 F HN 0.001 nan 8.300 nan 0.000 0.590 245 I N 0.215 120.922 120.570 0.228 0.000 2.264 245 I HA -0.345 3.824 4.170 -0.001 0.000 0.248 245 I C 1.516 177.710 176.117 0.127 0.000 1.111 245 I CA 1.358 62.756 61.300 0.164 0.000 1.382 245 I CB -0.323 37.776 38.000 0.166 0.000 1.060 245 I HN 0.084 nan 8.210 nan 0.000 0.418 246 N N 0.317 119.088 118.700 0.118 0.000 2.515 246 N HA -0.050 4.690 4.740 -0.001 0.000 0.185 246 N C -0.121 175.446 175.510 0.094 0.000 1.109 246 N CA 0.656 53.762 53.050 0.094 0.000 0.903 246 N CB -0.136 38.398 38.487 0.079 0.000 0.969 246 N HN 0.233 nan 8.380 nan 0.000 0.450 247 D N 0.176 120.654 120.400 0.131 0.000 2.494 247 D HA 0.057 4.697 4.640 -0.001 0.000 0.217 247 D C 0.839 177.187 176.300 0.080 0.000 1.153 247 D CA 0.106 54.181 54.000 0.126 0.000 0.954 247 D CB 0.572 41.505 40.800 0.222 0.000 1.034 247 D HN 0.256 nan 8.370 nan 0.000 0.518 248 T N -1.562 113.022 114.554 0.051 0.000 2.822 248 T HA -0.210 4.140 4.350 -0.001 0.000 0.270 248 T C 1.931 176.630 174.700 -0.001 0.000 1.064 248 T CA 1.045 63.158 62.100 0.022 0.000 1.131 248 T CB -0.112 68.768 68.868 0.020 0.000 0.858 248 T HN 0.228 nan 8.240 nan 0.000 0.483 249 S N 0.929 116.631 115.700 0.004 0.000 2.419 249 S HA 0.047 4.517 4.470 -0.001 0.000 0.233 249 S C 0.932 175.503 174.600 -0.048 0.000 1.016 249 S CA 0.134 58.325 58.200 -0.015 0.000 0.974 249 S CB -0.589 62.610 63.200 -0.001 0.000 0.786 249 S HN 0.439 nan 8.310 nan 0.000 0.492 250 V N 2.349 122.225 119.914 -0.065 0.000 2.432 250 V HA 0.612 4.732 4.120 -0.001 0.000 0.275 250 V C 0.957 176.959 176.094 -0.152 0.000 1.043 250 V CA -0.575 61.634 62.300 -0.151 0.000 0.925 250 V CB 0.800 32.470 31.823 -0.256 0.000 0.985 250 V HN 0.390 nan 8.190 nan 0.000 0.466 251 G N 4.421 113.120 108.800 -0.168 0.000 2.537 251 G HA2 0.640 4.600 3.960 -0.001 0.000 0.273 251 G HA3 0.640 4.600 3.960 -0.001 0.000 0.273 251 G C -0.932 173.808 174.900 -0.267 0.000 1.189 251 G CA -0.556 44.433 45.100 -0.184 0.000 0.881 251 G HN 0.608 nan 8.290 nan 0.000 0.535 252 L N 0.638 121.627 121.223 -0.390 0.000 2.441 252 L HA 0.433 4.773 4.340 -0.001 0.000 0.270 252 L C -1.155 175.313 176.870 -0.670 0.000 0.973 252 L CA -0.577 53.852 54.840 -0.685 0.000 0.842 252 L CB 2.064 43.429 42.059 -1.157 0.000 1.239 252 L HN 0.263 nan 8.230 nan 0.000 0.406 253 I N 2.083 122.415 120.570 -0.396 0.000 2.465 253 I HA 0.691 4.861 4.170 -0.001 0.000 0.291 253 I C 0.482 176.483 176.117 -0.192 0.000 1.014 253 I CA -0.107 60.983 61.300 -0.349 0.000 1.093 253 I CB 2.152 40.028 38.000 -0.207 0.000 1.267 253 I HN 0.536 nan 8.210 nan 0.000 0.431 254 G N 4.854 113.419 108.800 -0.392 0.000 2.452 254 G HA2 0.665 4.624 3.960 -0.001 0.000 0.324 254 G HA3 0.665 4.624 3.960 -0.001 0.000 0.324 254 G C -1.370 173.504 174.900 -0.043 0.000 1.214 254 G CA -0.540 44.512 45.100 -0.079 0.000 0.947 254 G HN 0.338 nan 8.290 nan 0.000 0.478 255 V N 2.227 122.145 119.914 0.007 0.000 2.378 255 V HA 0.357 4.477 4.120 -0.001 0.000 0.288 255 V C -0.097 176.017 176.094 0.034 0.000 1.016 255 V CA -0.709 61.593 62.300 0.002 0.000 0.840 255 V CB 1.250 33.084 31.823 0.018 0.000 0.994 255 V HN 0.794 nan 8.190 nan 0.000 0.431 256 E N 6.184 126.415 120.200 0.052 0.000 2.222 256 E HA 0.381 4.731 4.350 -0.001 0.000 0.272 256 E C -2.526 174.090 176.600 0.027 0.000 0.982 256 E CA -2.157 54.260 56.400 0.029 0.000 0.842 256 E CB 1.721 31.460 29.700 0.066 0.000 1.144 256 E HN 0.419 nan 8.360 nan 0.000 0.397 257 P HA -0.017 nan 4.420 nan 0.000 0.269 257 P C 0.362 177.723 177.300 0.101 0.000 1.252 257 P CA 0.204 63.283 63.100 -0.035 0.000 0.780 257 P CB 0.652 32.228 31.700 -0.207 0.000 0.829 258 G N 3.039 111.927 108.800 0.147 0.000 2.744 258 G HA2 0.165 4.125 3.960 -0.001 0.000 0.211 258 G HA3 0.165 4.125 3.960 -0.001 0.000 0.211 258 G C 0.981 175.985 174.900 0.173 0.000 1.143 258 G CA 0.552 45.724 45.100 0.119 0.000 0.788 258 G HN 0.813 nan 8.290 nan 0.000 0.534 259 G N 0.390 109.300 108.800 0.183 0.000 2.574 259 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.286 259 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.286 259 G C 0.693 175.791 174.900 0.329 0.000 1.212 259 G CA 0.557 45.791 45.100 0.224 0.000 0.979 259 G HN 0.552 nan 8.290 nan 0.000 0.557 260 H N 1.799 121.065 119.070 0.328 0.000 2.555 260 H HA 0.388 4.943 4.556 -0.001 0.000 0.269 260 H C 1.398 176.787 175.328 0.102 0.000 0.988 260 H CA 0.487 56.644 56.048 0.183 0.000 1.178 260 H CB 0.024 29.843 29.762 0.095 0.000 1.373 260 H HN 1.517 nan 8.280 nan 0.000 0.588 261 G N 0.068 108.989 108.800 0.202 0.000 2.653 261 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.656 261 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.656 261 G C 0.160 175.067 174.900 0.011 0.000 1.419 261 G CA -0.722 44.426 45.100 0.080 0.000 0.862 261 G HN -0.023 nan 8.290 nan 0.000 0.639 262 I N 1.669 122.149 120.570 -0.151 0.000 2.118 262 I HA -0.177 3.993 4.170 -0.001 0.000 0.241 262 I C 2.935 178.919 176.117 -0.222 0.000 1.070 262 I CA 2.436 63.484 61.300 -0.419 0.000 1.327 262 I CB -0.861 36.767 38.000 -0.619 0.000 1.034 262 I HN 0.879 nan 8.210 nan 0.000 0.405 263 E N 1.114 121.240 120.200 -0.124 0.000 2.273 263 E HA -0.240 4.110 4.350 -0.001 0.000 0.198 263 E C 1.728 178.333 176.600 0.007 0.000 1.002 263 E CA 1.964 58.334 56.400 -0.050 0.000 0.828 263 E CB -1.085 28.596 29.700 -0.031 0.000 0.747 263 E HN 0.638 nan 8.360 nan 0.000 0.491 264 T N -3.806 110.775 114.554 0.045 0.000 3.067 264 T HA 0.337 4.687 4.350 -0.001 0.000 0.257 264 T C 1.665 176.423 174.700 0.096 0.000 1.105 264 T CA 1.064 63.209 62.100 0.075 0.000 1.104 264 T CB 0.038 68.975 68.868 0.117 0.000 0.925 264 T HN 0.399 nan 8.240 nan 0.000 0.498 265 G N 1.559 110.457 108.800 0.163 0.000 2.284 265 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.247 265 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.247 265 G C 0.079 175.067 174.900 0.145 0.000 1.012 265 G CA 0.123 45.337 45.100 0.191 0.000 0.618 265 G HN 0.629 nan 8.290 nan 0.000 0.521 266 E N 1.464 121.733 120.200 0.116 0.000 1.964 266 E HA 0.477 4.827 4.350 -0.001 0.000 0.264 266 E C 0.362 177.076 176.600 0.191 0.000 1.120 266 E CA 0.075 56.466 56.400 -0.015 0.000 1.061 266 E CB -0.148 29.396 29.700 -0.259 0.000 1.190 266 E HN 0.903 nan 8.360 nan 0.000 0.459 267 H N -2.162 116.973 119.070 0.107 0.000 2.943 267 H HA 0.695 5.250 4.556 -0.001 0.000 0.323 267 H C 0.099 175.463 175.328 0.059 0.000 1.296 267 H CA -1.416 54.692 56.048 0.100 0.000 1.155 267 H CB 1.292 31.083 29.762 0.049 0.000 1.882 267 H HN 0.123 nan 8.280 nan 0.000 0.553 268 G N -0.820 108.052 108.800 0.120 0.000 4.951 268 G HA2 0.525 4.485 3.960 -0.001 0.000 0.282 268 G HA3 0.525 4.485 3.960 -0.001 0.000 0.282 268 G C -0.623 174.337 174.900 0.099 0.000 1.301 268 G CA -0.061 45.045 45.100 0.010 0.000 0.975 268 G HN 0.849 nan 8.290 nan 0.000 0.589 269 A N 1.815 124.822 122.820 0.311 0.000 3.165 269 A HA 0.663 4.983 4.320 -0.001 0.000 0.331 269 A C -1.058 176.660 177.584 0.223 0.000 1.034 269 A CA -1.161 51.040 52.037 0.273 0.000 0.906 269 A CB 1.106 20.300 19.000 0.323 0.000 1.054 269 A HN 0.215 nan 8.150 nan 0.000 0.484 270 P HA -0.147 nan 4.420 nan 0.000 0.216 270 P C 1.573 178.865 177.300 -0.014 0.000 1.153 270 P CA 0.578 63.699 63.100 0.035 0.000 0.844 270 P CB 0.182 31.862 31.700 -0.034 0.000 0.787 271 L N -0.175 121.002 121.223 -0.077 0.000 2.129 271 L HA -0.087 4.252 4.340 -0.001 0.000 0.212 271 L C 1.807 178.581 176.870 -0.159 0.000 1.087 271 L CA 2.103 56.843 54.840 -0.167 0.000 0.757 271 L CB -1.259 40.614 42.059 -0.311 0.000 0.896 271 L HN -0.159 nan 8.230 nan 0.000 0.434 272 K N -1.904 118.409 120.400 -0.145 0.000 2.391 272 K HA 0.191 4.511 4.320 -0.001 0.000 0.197 272 K C 0.309 176.585 176.600 -0.540 0.000 1.087 272 K CA 0.219 56.314 56.287 -0.320 0.000 1.012 272 K CB 0.403 32.691 32.500 -0.354 0.000 0.925 272 K HN 0.466 nan 8.250 nan 0.000 0.547 273 H N -0.766 118.330 119.070 0.042 0.000 2.750 273 H HA 0.318 4.874 4.556 -0.001 0.000 0.239 273 H C 0.294 175.694 175.328 0.120 0.000 1.210 273 H CA -0.090 56.002 56.048 0.073 0.000 0.936 273 H CB 1.085 30.867 29.762 0.034 0.000 2.074 273 H HN 0.066 nan 8.280 nan 0.000 0.622 274 G N 0.651 109.521 108.800 0.118 0.000 3.015 274 G HA2 0.598 4.558 3.960 -0.001 0.000 0.281 274 G HA3 0.598 4.558 3.960 -0.001 0.000 0.281 274 G C -0.545 174.382 174.900 0.044 0.000 1.386 274 G CA -1.020 44.127 45.100 0.077 0.000 0.959 274 G HN 0.201 nan 8.290 nan 0.000 0.522 275 R N -1.176 119.343 120.500 0.032 0.000 2.854 275 R HA 0.726 5.065 4.340 -0.001 0.000 0.271 275 R C -0.854 175.474 176.300 0.046 0.000 0.996 275 R CA -0.780 55.343 56.100 0.038 0.000 0.961 275 R CB 1.526 31.844 30.300 0.030 0.000 1.182 275 R HN 0.279 nan 8.270 nan 0.000 0.479 276 V N 0.844 120.806 119.914 0.080 0.000 2.763 276 V HA 0.397 4.516 4.120 -0.001 0.000 0.306 276 V C 0.846 176.967 176.094 0.045 0.000 1.059 276 V CA 0.976 63.339 62.300 0.106 0.000 1.138 276 V CB 0.799 32.720 31.823 0.163 0.000 0.940 276 V HN 0.991 nan 8.190 nan 0.000 0.489 277 G N 3.330 112.152 108.800 0.036 0.000 2.687 277 G HA2 0.712 4.672 3.960 -0.001 0.000 0.291 277 G HA3 0.712 4.672 3.960 -0.001 0.000 0.291 277 G C -1.618 173.264 174.900 -0.030 0.000 1.420 277 G CA -0.795 44.296 45.100 -0.014 0.000 0.796 277 G HN 0.555 nan 8.290 nan 0.000 0.485 278 I N 0.777 121.305 120.570 -0.070 0.000 2.439 278 I HA 0.546 4.715 4.170 -0.001 0.000 0.283 278 I C -1.296 174.844 176.117 0.039 0.000 1.023 278 I CA -0.544 60.674 61.300 -0.136 0.000 1.100 278 I CB 1.676 39.466 38.000 -0.350 0.000 1.238 278 I HN 0.512 nan 8.210 nan 0.000 0.445 279 Y N 5.466 125.702 120.300 -0.107 0.000 2.713 279 Y HA 0.354 4.904 4.550 -0.001 0.000 0.335 279 Y C -0.396 175.485 175.900 -0.033 0.000 1.222 279 Y CA -1.445 56.537 58.100 -0.196 0.000 1.061 279 Y CB 1.055 39.259 38.460 -0.427 0.000 1.314 279 Y HN 0.443 nan 8.280 nan 0.000 0.453 280 F N 1.659 121.374 119.950 -0.393 0.000 3.100 280 F HA -0.149 4.378 4.527 -0.001 0.000 0.284 280 F C 1.375 177.171 175.800 -0.007 0.000 0.875 280 F CA 1.831 59.720 58.000 -0.186 0.000 1.039 280 F CB -1.638 37.413 39.000 0.085 0.000 1.111 280 F HN 1.141 nan 8.300 nan 0.000 0.575 281 G N -0.597 108.273 108.800 0.117 0.000 2.159 281 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.256 281 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.256 281 G C 0.142 175.222 174.900 0.301 0.000 0.977 281 G CA 0.438 45.665 45.100 0.212 0.000 0.652 281 G HN 0.982 nan 8.290 nan 0.000 0.531 282 M N -2.091 117.673 119.600 0.275 0.000 2.575 282 M HA 0.779 5.259 4.480 -0.001 0.000 0.284 282 M C -0.695 175.678 176.300 0.121 0.000 1.253 282 M CA -1.260 54.207 55.300 0.277 0.000 0.861 282 M CB 1.803 34.569 32.600 0.278 0.000 1.733 282 M HN -0.011 nan 8.290 nan 0.000 0.462 283 K N 1.696 122.161 120.400 0.108 0.000 2.263 283 K HA 0.777 5.096 4.320 -0.001 0.000 0.282 283 K C -1.484 175.277 176.600 0.269 0.000 1.089 283 K CA 0.034 56.353 56.287 0.055 0.000 0.907 283 K CB 0.723 33.280 32.500 0.095 0.000 1.148 283 K HN 0.826 nan 8.250 nan 0.000 0.470 284 A N 4.709 127.676 122.820 0.245 0.000 2.610 284 A HA 0.583 4.902 4.320 -0.001 0.000 0.291 284 A C -2.909 174.786 177.584 0.185 0.000 1.086 284 A CA -1.550 50.662 52.037 0.292 0.000 0.677 284 A CB 1.166 20.290 19.000 0.208 0.000 1.278 284 A HN 0.558 nan 8.150 nan 0.000 0.414 285 P HA 0.334 nan 4.420 nan 0.000 0.266 285 P C -0.643 176.667 177.300 0.018 0.000 1.195 285 P CA 0.666 63.799 63.100 0.055 0.000 0.768 285 P CB 0.335 32.030 31.700 -0.009 0.000 0.838 286 M N 0.321 119.926 119.600 0.009 0.000 2.721 286 M HA 0.487 4.967 4.480 -0.001 0.000 0.271 286 M C -0.629 175.653 176.300 -0.030 0.000 1.259 286 M CA -1.288 54.001 55.300 -0.019 0.000 0.835 286 M CB 1.423 34.028 32.600 0.010 0.000 1.689 286 M HN -0.099 nan 8.290 nan 0.000 0.470 287 M N 3.186 122.754 119.600 -0.053 0.000 2.341 287 M HA 0.271 4.751 4.480 -0.001 0.000 0.336 287 M C -0.647 175.609 176.300 -0.073 0.000 1.489 287 M CA 0.641 55.902 55.300 -0.065 0.000 1.278 287 M CB -0.930 31.616 32.600 -0.090 0.000 1.657 287 M HN 0.719 nan 8.290 nan 0.000 0.455 288 Q N 1.098 120.859 119.800 -0.064 0.000 2.501 288 Q HA 0.716 5.055 4.340 -0.001 0.000 0.288 288 Q C -0.346 175.619 176.000 -0.058 0.000 1.051 288 Q CA -1.080 54.673 55.803 -0.083 0.000 0.788 288 Q CB 1.177 29.853 28.738 -0.103 0.000 1.469 288 Q HN 0.554 nan 8.270 nan 0.000 0.416 289 T N -2.243 112.272 114.554 -0.065 0.000 2.754 289 T HA 0.445 4.794 4.350 -0.001 0.000 0.286 289 T C 1.177 175.854 174.700 -0.038 0.000 0.997 289 T CA -0.075 61.998 62.100 -0.045 0.000 0.982 289 T CB 0.814 69.654 68.868 -0.047 0.000 1.027 289 T HN 0.771 nan 8.240 nan 0.000 0.529 290 A N 0.044 122.849 122.820 -0.025 0.000 2.125 290 A HA 0.004 4.323 4.320 -0.001 0.000 0.219 290 A C 1.450 179.018 177.584 -0.027 0.000 1.156 290 A CA 1.095 53.120 52.037 -0.019 0.000 0.671 290 A CB -0.623 18.370 19.000 -0.011 0.000 0.794 290 A HN 0.829 nan 8.150 nan 0.000 0.459 291 D N -0.934 119.445 120.400 -0.035 0.000 2.587 291 D HA 0.333 4.973 4.640 -0.001 0.000 0.233 291 D C 1.250 177.515 176.300 -0.058 0.000 1.213 291 D CA 0.724 54.700 54.000 -0.040 0.000 0.827 291 D CB -0.167 40.612 40.800 -0.036 0.000 1.006 291 D HN 0.458 nan 8.370 nan 0.000 0.490 292 G N 1.128 109.886 108.800 -0.070 0.000 2.180 292 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.263 292 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.263 292 G C 0.371 175.180 174.900 -0.151 0.000 0.989 292 G CA 0.109 45.148 45.100 -0.101 0.000 0.692 292 G HN 0.241 nan 8.290 nan 0.000 0.526 293 Q N 0.139 119.857 119.800 -0.137 0.000 2.267 293 Q HA 0.451 4.790 4.340 -0.001 0.000 0.255 293 Q C 0.944 176.824 176.000 -0.199 0.000 0.923 293 Q CA -0.514 55.185 55.803 -0.172 0.000 0.925 293 Q CB 1.266 29.936 28.738 -0.113 0.000 1.195 293 Q HN 0.344 nan 8.270 nan 0.000 0.417 294 I N 2.366 122.753 120.570 -0.305 0.000 2.696 294 I HA 0.058 4.228 4.170 -0.001 0.000 0.284 294 I C 1.040 177.067 176.117 -0.149 0.000 1.129 294 I CA 0.295 61.422 61.300 -0.288 0.000 1.410 294 I CB 0.296 37.971 38.000 -0.541 0.000 1.399 294 I HN 0.660 nan 8.210 nan 0.000 0.579 295 E N 4.037 124.184 120.200 -0.089 0.000 2.423 295 E HA 0.544 4.894 4.350 -0.001 0.000 0.269 295 E C -1.219 175.368 176.600 -0.022 0.000 0.948 295 E CA -0.967 55.403 56.400 -0.050 0.000 0.802 295 E CB 1.359 31.025 29.700 -0.058 0.000 1.339 295 E HN 0.449 nan 8.360 nan 0.000 0.445 296 E N 0.700 120.896 120.200 -0.007 0.000 2.331 296 E HA 0.247 4.597 4.350 -0.001 0.000 0.272 296 E C -0.691 175.902 176.600 -0.012 0.000 1.036 296 E CA -0.378 56.031 56.400 0.014 0.000 0.864 296 E CB 1.311 31.033 29.700 0.036 0.000 1.035 296 E HN 0.284 nan 8.360 nan 0.000 0.408 297 S N 1.762 117.453 115.700 -0.016 0.000 2.564 297 S HA 0.113 4.583 4.470 -0.001 0.000 0.278 297 S C -0.836 173.771 174.600 0.011 0.000 1.333 297 S CA -0.323 57.854 58.200 -0.039 0.000 1.048 297 S CB 0.196 63.366 63.200 -0.050 0.000 0.900 297 S HN 0.389 nan 8.310 nan 0.000 0.505 298 Y N 1.701 121.937 120.300 -0.106 0.000 2.429 298 Y HA 0.661 5.211 4.550 -0.001 0.000 0.342 298 Y C -0.111 175.744 175.900 -0.075 0.000 1.004 298 Y CA -0.359 57.679 58.100 -0.102 0.000 1.075 298 Y CB 1.587 39.947 38.460 -0.166 0.000 1.214 298 Y HN 0.645 nan 8.280 nan 0.000 0.455 299 S N 4.466 119.401 115.700 -1.275 0.000 2.595 299 S HA 0.281 4.751 4.470 -0.001 0.000 0.270 299 S C -0.144 173.975 174.600 -0.802 0.000 1.145 299 S CA -0.498 57.194 58.200 -0.846 0.000 0.825 299 S CB 0.958 63.930 63.200 -0.380 0.000 1.107 299 S HN 0.834 nan 8.310 nan 0.000 0.461 300 I N 2.813 123.181 120.570 -0.337 0.000 2.353 300 I HA 0.132 4.301 4.170 -0.001 0.000 0.248 300 I C 0.828 176.893 176.117 -0.087 0.000 1.119 300 I CA 1.425 62.652 61.300 -0.122 0.000 1.417 300 I CB -0.172 37.838 38.000 0.017 0.000 1.078 300 I HN 0.624 nan 8.210 nan 0.000 0.421 301 S N 0.926 116.591 115.700 -0.058 0.000 2.430 301 S HA 0.556 5.025 4.470 -0.001 0.000 0.289 301 S C 1.190 175.738 174.600 -0.087 0.000 1.143 301 S CA -0.243 57.931 58.200 -0.043 0.000 1.067 301 S CB 1.277 64.477 63.200 0.000 0.000 0.964 301 S HN 0.384 nan 8.310 nan 0.000 0.485 302 A N 3.591 126.381 122.820 -0.050 0.000 2.076 302 A HA 0.095 4.415 4.320 -0.001 0.000 0.220 302 A C 1.987 179.557 177.584 -0.025 0.000 1.160 302 A CA 1.351 53.367 52.037 -0.035 0.000 0.653 302 A CB -1.103 17.895 19.000 -0.003 0.000 0.801 302 A HN 1.033 nan 8.150 nan 0.000 0.455 303 G N -1.253 107.535 108.800 -0.020 0.000 2.920 303 G HA2 0.252 4.212 3.960 -0.001 0.000 0.208 303 G HA3 0.252 4.212 3.960 -0.001 0.000 0.208 303 G C 0.838 175.718 174.900 -0.032 0.000 1.159 303 G CA 0.213 45.307 45.100 -0.012 0.000 0.784 303 G HN 0.436 nan 8.290 nan 0.000 0.535 304 L N 0.189 121.372 121.223 -0.066 0.000 3.017 304 L HA 0.297 4.636 4.340 -0.001 0.000 0.255 304 L C 0.170 177.007 176.870 -0.055 0.000 1.247 304 L CA -0.116 54.674 54.840 -0.083 0.000 1.038 304 L CB 0.772 42.719 42.059 -0.186 0.000 1.380 304 L HN -0.072 nan 8.230 nan 0.000 0.548 305 D N 0.134 120.523 120.400 -0.018 0.000 2.395 305 D HA 0.043 4.683 4.640 -0.001 0.000 0.226 305 D C 0.014 176.361 176.300 0.079 0.000 1.146 305 D CA -0.005 53.998 54.000 0.004 0.000 0.830 305 D CB 0.154 40.951 40.800 -0.004 0.000 0.958 305 D HN -0.013 nan 8.370 nan 0.000 0.501 306 F N 2.447 122.339 119.950 -0.097 0.000 2.472 306 F HA 0.249 4.776 4.527 -0.001 0.000 0.364 306 F C -1.616 174.133 175.800 -0.085 0.000 1.090 306 F CA -2.786 55.134 58.000 -0.135 0.000 1.188 306 F CB 1.078 39.968 39.000 -0.183 0.000 1.105 306 F HN -0.068 nan 8.300 nan 0.000 0.536 307 P HA 0.049 nan 4.420 nan 0.000 0.258 307 P C -0.343 176.723 177.300 -0.391 0.000 1.403 307 P CA 0.484 63.417 63.100 -0.278 0.000 0.826 307 P CB 0.325 31.994 31.700 -0.051 0.000 1.414 308 S N -0.815 114.420 115.700 -0.775 0.000 2.724 308 S HA 0.634 5.104 4.470 -0.001 0.000 0.278 308 S C -1.598 172.800 174.600 -0.338 0.000 1.190 308 S CA -0.374 57.528 58.200 -0.496 0.000 0.860 308 S CB 1.152 64.115 63.200 -0.394 0.000 1.206 308 S HN -0.063 nan 8.310 nan 0.000 0.507 309 V N -0.571 119.319 119.914 -0.041 0.000 3.147 309 V HA 0.917 5.037 4.120 -0.001 0.000 0.306 309 V C 0.414 176.605 176.094 0.161 0.000 1.209 309 V CA -0.455 61.916 62.300 0.119 0.000 1.023 309 V CB 0.841 32.662 31.823 -0.003 0.000 1.059 309 V HN 1.292 nan 8.190 nan 0.000 0.435 310 G N 1.618 110.529 108.800 0.186 0.000 2.265 310 G HA2 0.355 4.315 3.960 -0.001 0.000 0.240 310 G HA3 0.355 4.315 3.960 -0.001 0.000 0.240 310 G C -1.409 173.479 174.900 -0.021 0.000 1.270 310 G CA -0.289 44.854 45.100 0.072 0.000 0.901 310 G HN 0.747 nan 8.290 nan 0.000 0.507 311 P HA -0.188 nan 4.420 nan 0.000 0.217 311 P C 1.643 178.850 177.300 -0.155 0.000 1.148 311 P CA 1.249 64.393 63.100 0.073 0.000 0.834 311 P CB 0.252 32.160 31.700 0.347 0.000 0.783 312 Q N -2.104 117.342 119.800 -0.590 0.000 2.378 312 Q HA -0.162 4.178 4.340 -0.001 0.000 0.205 312 Q C 1.761 177.618 176.000 -0.237 0.000 0.954 312 Q CA 0.844 56.211 55.803 -0.727 0.000 0.901 312 Q CB -0.088 28.014 28.738 -1.060 0.000 0.981 312 Q HN 0.382 nan 8.270 nan 0.000 0.483 313 H N -0.679 118.303 119.070 -0.146 0.000 2.317 313 H HA 0.060 4.615 4.556 -0.001 0.000 0.304 313 H C 1.940 177.084 175.328 -0.306 0.000 1.067 313 H CA 1.350 57.325 56.048 -0.122 0.000 1.352 313 H CB -0.271 29.362 29.762 -0.216 0.000 1.398 313 H HN 0.366 nan 8.280 nan 0.000 0.510 314 A N 0.835 123.457 122.820 -0.330 0.000 1.940 314 A HA -0.257 4.062 4.320 -0.001 0.000 0.219 314 A C 2.313 179.524 177.584 -0.622 0.000 1.176 314 A CA 1.830 53.448 52.037 -0.699 0.000 0.631 314 A CB -1.070 17.247 19.000 -1.139 0.000 0.814 314 A HN 0.500 nan 8.150 nan 0.000 0.446 315 Y N 0.295 120.375 120.300 -0.365 0.000 2.145 315 Y HA -0.115 4.434 4.550 -0.001 0.000 0.286 315 Y C 1.923 177.890 175.900 0.112 0.000 1.145 315 Y CA 1.726 59.897 58.100 0.119 0.000 1.148 315 Y CB -0.363 38.295 38.460 0.330 0.000 0.981 315 Y HN 0.206 nan 8.280 nan 0.000 0.507 316 L N 0.241 121.464 121.223 -0.000 0.000 2.131 316 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 316 L C 2.250 179.124 176.870 0.008 0.000 1.092 316 L CA 1.638 56.454 54.840 -0.040 0.000 0.759 316 L CB -0.630 41.536 42.059 0.178 0.000 0.903 316 L HN 0.319 nan 8.230 nan 0.000 0.435 317 N N -0.334 118.414 118.700 0.080 0.000 2.062 317 N HA -0.183 4.556 4.740 -0.001 0.000 0.191 317 N C 1.924 177.437 175.510 0.005 0.000 1.042 317 N CA 1.799 54.907 53.050 0.098 0.000 0.845 317 N CB -0.078 38.406 38.487 -0.006 0.000 1.024 317 N HN 0.030 nan 8.380 nan 0.000 0.424 318 S N 0.199 115.896 115.700 -0.006 0.000 2.381 318 S HA -0.202 4.268 4.470 -0.001 0.000 0.230 318 S C 1.783 176.377 174.600 -0.011 0.000 1.052 318 S CA 1.734 59.965 58.200 0.052 0.000 1.068 318 S CB -0.751 62.576 63.200 0.212 0.000 0.918 318 S HN 0.648 nan 8.310 nan 0.000 0.448 319 I N -1.465 119.031 120.570 -0.124 0.000 3.684 319 I HA 0.402 4.571 4.170 -0.001 0.000 0.304 319 I C 1.229 177.300 176.117 -0.077 0.000 1.278 319 I CA 0.438 61.664 61.300 -0.125 0.000 1.272 319 I CB -0.699 37.138 38.000 -0.273 0.000 1.029 319 I HN 0.289 nan 8.210 nan 0.000 0.458 320 G N 2.014 110.780 108.800 -0.056 0.000 2.160 320 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.251 320 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.251 320 G C 1.101 175.966 174.900 -0.058 0.000 1.008 320 G CA 0.479 45.556 45.100 -0.039 0.000 0.724 320 G HN 0.497 nan 8.290 nan 0.000 0.514 321 R N -0.211 120.245 120.500 -0.074 0.000 2.161 321 R HA 0.455 4.795 4.340 -0.001 0.000 0.213 321 R C 1.170 177.392 176.300 -0.129 0.000 1.055 321 R CA 1.513 57.564 56.100 -0.082 0.000 0.996 321 R CB 0.029 30.288 30.300 -0.069 0.000 0.901 321 R HN 0.905 nan 8.270 nan 0.000 0.456 322 A N 0.329 123.072 122.820 -0.129 0.000 2.515 322 A HA 0.516 4.836 4.320 -0.001 0.000 0.296 322 A C -1.575 175.848 177.584 -0.267 0.000 1.094 322 A CA -0.817 51.039 52.037 -0.303 0.000 0.718 322 A CB 1.680 20.474 19.000 -0.343 0.000 1.307 322 A HN 0.079 nan 8.150 nan 0.000 0.408 323 D N 0.047 120.173 120.400 -0.456 0.000 2.481 323 D HA 0.538 5.178 4.640 -0.001 0.000 0.244 323 D C -1.671 174.297 176.300 -0.552 0.000 1.057 323 D CA 0.333 54.152 54.000 -0.302 0.000 0.848 323 D CB 1.737 42.421 40.800 -0.193 0.000 1.388 323 D HN 0.418 nan 8.370 nan 0.000 0.475 324 Y N 0.087 120.329 120.300 -0.095 0.000 2.409 324 Y HA 0.435 4.984 4.550 -0.001 0.000 0.343 324 Y C 0.385 176.228 175.900 -0.097 0.000 0.973 324 Y CA -0.825 57.218 58.100 -0.096 0.000 1.064 324 Y CB 1.986 40.395 38.460 -0.085 0.000 1.207 324 Y HN 0.127 nan 8.280 nan 0.000 0.452 325 V N -0.939 118.957 119.914 -0.030 0.000 3.141 325 V HA 0.935 5.055 4.120 -0.001 0.000 0.312 325 V C -0.568 175.536 176.094 0.017 0.000 1.157 325 V CA -1.089 61.183 62.300 -0.046 0.000 1.041 325 V CB 1.669 33.349 31.823 -0.238 0.000 1.071 325 V HN 0.731 nan 8.190 nan 0.000 0.441 326 S N 1.174 116.912 115.700 0.063 0.000 2.638 326 S HA 0.903 5.372 4.470 -0.001 0.000 0.302 326 S C -0.971 173.698 174.600 0.114 0.000 1.096 326 S CA -0.802 57.454 58.200 0.094 0.000 0.953 326 S CB 2.019 65.279 63.200 0.100 0.000 1.107 326 S HN 0.834 nan 8.310 nan 0.000 0.503 327 I N 1.586 122.252 120.570 0.159 0.000 2.571 327 I HA 0.317 4.487 4.170 -0.001 0.000 0.289 327 I C 0.168 176.382 176.117 0.163 0.000 1.115 327 I CA -0.178 61.213 61.300 0.152 0.000 1.045 327 I CB 1.986 40.080 38.000 0.156 0.000 1.238 327 I HN 0.773 nan 8.210 nan 0.000 0.424 328 T N 4.478 119.089 114.554 0.094 0.000 2.855 328 T HA 0.022 4.371 4.350 -0.001 0.000 0.314 328 T C 1.033 175.768 174.700 0.059 0.000 1.077 328 T CA -0.214 61.946 62.100 0.099 0.000 1.095 328 T CB 0.696 69.607 68.868 0.072 0.000 0.987 328 T HN 0.446 nan 8.240 nan 0.000 0.546 329 D N 1.088 121.560 120.400 0.119 0.000 2.116 329 D HA -0.118 4.522 4.640 -0.001 0.000 0.193 329 D C 1.787 178.092 176.300 0.009 0.000 0.998 329 D CA 1.270 55.320 54.000 0.084 0.000 0.836 329 D CB -0.162 40.745 40.800 0.180 0.000 0.951 329 D HN 0.508 nan 8.370 nan 0.000 0.449 330 D N 0.458 120.879 120.400 0.034 0.000 2.144 330 D HA -0.104 4.535 4.640 -0.001 0.000 0.200 330 D C 1.865 178.155 176.300 -0.017 0.000 0.978 330 D CA 0.652 54.658 54.000 0.010 0.000 0.833 330 D CB -0.170 40.643 40.800 0.022 0.000 0.961 330 D HN 0.439 nan 8.370 nan 0.000 0.470 331 E N 0.678 120.861 120.200 -0.028 0.000 2.150 331 E HA -0.060 4.289 4.350 -0.001 0.000 0.193 331 E C 2.055 178.603 176.600 -0.086 0.000 0.985 331 E CA 0.756 57.132 56.400 -0.041 0.000 0.814 331 E CB 0.050 29.736 29.700 -0.023 0.000 0.752 331 E HN 0.175 nan 8.360 nan 0.000 0.466 332 A N 1.397 124.107 122.820 -0.185 0.000 1.897 332 A HA -0.120 4.200 4.320 -0.001 0.000 0.215 332 A C 2.125 179.660 177.584 -0.081 0.000 1.181 332 A CA 0.691 52.568 52.037 -0.267 0.000 0.620 332 A CB -0.343 18.276 19.000 -0.635 0.000 0.821 332 A HN 0.116 nan 8.150 nan 0.000 0.443 333 L N 0.180 121.369 121.223 -0.055 0.000 2.012 333 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 333 L C 2.619 179.530 176.870 0.069 0.000 1.073 333 L CA 2.295 57.134 54.840 -0.001 0.000 0.748 333 L CB -1.176 40.872 42.059 -0.019 0.000 0.891 333 L HN 0.567 nan 8.230 nan 0.000 0.431 334 E N 0.153 120.368 120.200 0.024 0.000 2.058 334 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 334 E C 2.016 178.623 176.600 0.011 0.000 0.997 334 E CA 1.578 57.987 56.400 0.015 0.000 0.801 334 E CB 0.125 29.819 29.700 -0.011 0.000 0.746 334 E HN 0.395 nan 8.360 nan 0.000 0.450 335 A N 0.276 123.100 122.820 0.006 0.000 2.019 335 A HA -0.143 4.177 4.320 -0.001 0.000 0.219 335 A C 2.074 179.674 177.584 0.027 0.000 1.164 335 A CA 1.132 53.166 52.037 -0.005 0.000 0.644 335 A CB -0.837 18.159 19.000 -0.007 0.000 0.805 335 A HN 0.423 nan 8.150 nan 0.000 0.449 336 F N 0.740 120.652 119.950 -0.064 0.000 2.031 336 F HA -0.144 4.383 4.527 -0.001 0.000 0.295 336 F C 2.187 177.952 175.800 -0.058 0.000 1.133 336 F CA 2.236 60.206 58.000 -0.049 0.000 1.188 336 F CB -0.290 38.687 39.000 -0.039 0.000 0.974 336 F HN 0.097 nan 8.300 nan 0.000 0.473 337 K N -0.396 120.085 120.400 0.134 0.000 2.044 337 K HA -0.199 4.121 4.320 -0.001 0.000 0.210 337 K C 1.976 178.502 176.600 -0.123 0.000 1.049 337 K CA 2.314 58.609 56.287 0.013 0.000 0.927 337 K CB -0.755 31.785 32.500 0.067 0.000 0.713 337 K HN 0.299 nan 8.250 nan 0.000 0.443 338 T N 1.651 116.118 114.554 -0.145 0.000 2.720 338 T HA -0.144 4.205 4.350 -0.001 0.000 0.268 338 T C 1.754 176.299 174.700 -0.258 0.000 1.037 338 T CA 1.135 63.073 62.100 -0.271 0.000 1.144 338 T CB -0.182 68.541 68.868 -0.241 0.000 0.864 338 T HN 0.084 nan 8.240 nan 0.000 0.444 339 L N 0.451 121.558 121.223 -0.192 0.000 2.109 339 L HA 0.008 4.348 4.340 -0.001 0.000 0.207 339 L C 2.518 179.286 176.870 -0.170 0.000 1.086 339 L CA 1.339 56.085 54.840 -0.157 0.000 0.760 339 L CB -0.629 41.340 42.059 -0.151 0.000 0.910 339 L HN 0.320 nan 8.230 nan 0.000 0.437 340 C N -0.671 118.478 119.300 -0.252 0.000 2.413 340 C HA -0.176 4.284 4.460 -0.001 0.000 0.278 340 C C 2.811 177.740 174.990 -0.103 0.000 1.224 340 C CA 0.879 59.764 59.018 -0.221 0.000 1.732 340 C CB -1.025 26.549 27.740 -0.277 0.000 2.050 340 C HN 0.475 nan 8.230 nan 0.000 0.463 341 R N -0.622 119.831 120.500 -0.078 0.000 2.241 341 R HA -0.093 4.246 4.340 -0.001 0.000 0.224 341 R C 1.331 177.743 176.300 0.187 0.000 1.101 341 R CA 1.171 57.288 56.100 0.027 0.000 0.995 341 R CB -0.143 30.167 30.300 0.018 0.000 0.870 341 R HN 0.667 nan 8.270 nan 0.000 0.463 342 H N -1.761 117.267 119.070 -0.070 0.000 3.058 342 H HA 0.222 4.778 4.556 -0.001 0.000 0.258 342 H C 0.620 175.912 175.328 -0.061 0.000 1.015 342 H CA 0.137 56.149 56.048 -0.059 0.000 1.210 342 H CB 1.015 30.744 29.762 -0.055 0.000 1.481 342 H HN 0.075 nan 8.280 nan 0.000 0.492 343 E N -0.595 119.637 120.200 0.053 0.000 2.702 343 E HA 0.194 4.544 4.350 -0.001 0.000 0.225 343 E C 0.672 177.256 176.600 -0.027 0.000 0.942 343 E CA 0.470 56.870 56.400 -0.001 0.000 1.210 343 E CB 1.133 30.825 29.700 -0.013 0.000 1.143 343 E HN 0.354 nan 8.360 nan 0.000 0.544 344 G N 2.432 111.209 108.800 -0.039 0.000 2.295 344 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.287 344 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.287 344 G C 0.101 174.961 174.900 -0.067 0.000 1.055 344 G CA 0.545 45.612 45.100 -0.055 0.000 0.922 344 G HN 0.236 nan 8.290 nan 0.000 0.503 345 I N 0.106 120.621 120.570 -0.091 0.000 2.447 345 I HA 0.409 4.579 4.170 -0.001 0.000 0.287 345 I C 0.407 176.423 176.117 -0.169 0.000 1.023 345 I CA -1.049 60.194 61.300 -0.095 0.000 1.083 345 I CB 1.762 39.721 38.000 -0.068 0.000 1.245 345 I HN -0.021 nan 8.210 nan 0.000 0.434 346 I N 8.720 129.182 120.570 -0.180 0.000 2.301 346 I HA 0.274 4.444 4.170 -0.001 0.000 0.292 346 I C -2.040 173.954 176.117 -0.205 0.000 1.046 346 I CA -1.604 59.506 61.300 -0.317 0.000 1.282 346 I CB 0.793 38.671 38.000 -0.203 0.000 1.409 346 I HN 0.260 nan 8.210 nan 0.000 0.484 347 P HA 0.254 nan 4.420 nan 0.000 0.278 347 P C -0.683 176.725 177.300 0.181 0.000 1.258 347 P CA -0.493 62.601 63.100 -0.010 0.000 0.811 347 P CB 1.338 33.032 31.700 -0.011 0.000 1.063 348 A N 2.106 125.028 122.820 0.170 0.000 2.440 348 A HA 0.135 4.454 4.320 -0.001 0.000 0.251 348 A C 1.747 179.476 177.584 0.241 0.000 1.089 348 A CA -0.423 51.735 52.037 0.202 0.000 0.779 348 A CB -0.722 18.358 19.000 0.133 0.000 1.022 348 A HN 0.647 nan 8.150 nan 0.000 0.492 349 L N 0.981 122.328 121.223 0.206 0.000 2.270 349 L HA -0.248 4.092 4.340 -0.001 0.000 0.217 349 L C 2.094 179.100 176.870 0.227 0.000 1.107 349 L CA 1.521 56.449 54.840 0.147 0.000 0.772 349 L CB -0.346 41.717 42.059 0.007 0.000 0.902 349 L HN 0.831 nan 8.230 nan 0.000 0.439 350 E N -0.547 119.753 120.200 0.166 0.000 2.033 350 E HA -0.112 4.238 4.350 -0.001 0.000 0.189 350 E C 2.248 178.947 176.600 0.166 0.000 0.979 350 E CA 1.379 57.854 56.400 0.126 0.000 0.802 350 E CB -0.170 29.557 29.700 0.044 0.000 0.763 350 E HN 0.296 nan 8.360 nan 0.000 0.449 351 S N 0.463 116.240 115.700 0.129 0.000 2.447 351 S HA -0.063 4.407 4.470 -0.001 0.000 0.233 351 S C 1.929 176.608 174.600 0.132 0.000 1.006 351 S CA 0.726 58.988 58.200 0.104 0.000 0.957 351 S CB -0.143 63.100 63.200 0.072 0.000 0.773 351 S HN 0.074 nan 8.310 nan 0.000 0.507 352 S N 1.409 117.207 115.700 0.164 0.000 2.419 352 S HA -0.129 4.341 4.470 -0.001 0.000 0.235 352 S C 1.486 176.114 174.600 0.047 0.000 1.019 352 S CA 1.171 59.437 58.200 0.111 0.000 0.982 352 S CB -0.355 62.923 63.200 0.130 0.000 0.789 352 S HN 0.628 nan 8.310 nan 0.000 0.490 353 H N 1.342 120.446 119.070 0.056 0.000 2.389 353 H HA 0.153 4.708 4.556 -0.001 0.000 0.299 353 H C 2.290 177.656 175.328 0.063 0.000 1.081 353 H CA 1.303 57.383 56.048 0.052 0.000 1.345 353 H CB -0.347 29.434 29.762 0.032 0.000 1.393 353 H HN 0.428 nan 8.280 nan 0.000 0.520 354 A N 0.313 123.235 122.820 0.170 0.000 1.930 354 A HA -0.044 4.275 4.320 -0.001 0.000 0.215 354 A C 2.208 179.861 177.584 0.115 0.000 1.176 354 A CA 0.914 53.026 52.037 0.124 0.000 0.632 354 A CB -0.613 18.438 19.000 0.084 0.000 0.819 354 A HN 0.307 nan 8.150 nan 0.000 0.445 355 L N 0.107 121.380 121.223 0.083 0.000 1.994 355 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 355 L C 2.733 179.628 176.870 0.042 0.000 1.071 355 L CA 2.282 57.154 54.840 0.052 0.000 0.745 355 L CB -0.839 41.238 42.059 0.030 0.000 0.892 355 L HN 0.352 nan 8.230 nan 0.000 0.431 356 A N -1.496 121.345 122.820 0.035 0.000 1.958 356 A HA -0.364 3.955 4.320 -0.001 0.000 0.221 356 A C 2.272 179.883 177.584 0.045 0.000 1.178 356 A CA 2.214 54.262 52.037 0.017 0.000 0.642 356 A CB -1.126 17.869 19.000 -0.008 0.000 0.816 356 A HN 0.757 nan 8.150 nan 0.000 0.453 357 H N -0.495 118.580 119.070 0.009 0.000 2.363 357 H HA 0.155 4.710 4.556 -0.001 0.000 0.301 357 H C 2.203 177.531 175.328 0.001 0.000 1.074 357 H CA 1.677 57.731 56.048 0.010 0.000 1.354 357 H CB -0.248 29.526 29.762 0.020 0.000 1.397 357 H HN 0.395 nan 8.280 nan 0.000 0.516 358 A N 0.506 123.339 122.820 0.021 0.000 1.972 358 A HA -0.080 4.240 4.320 -0.001 0.000 0.219 358 A C 2.419 179.956 177.584 -0.079 0.000 1.169 358 A CA 1.299 53.317 52.037 -0.032 0.000 0.635 358 A CB -0.712 18.302 19.000 0.023 0.000 0.810 358 A HN 0.471 nan 8.150 nan 0.000 0.446 359 L N -0.696 120.487 121.223 -0.066 0.000 2.027 359 L HA -0.182 4.158 4.340 -0.001 0.000 0.206 359 L C 2.620 179.434 176.870 -0.094 0.000 1.074 359 L CA 1.903 56.704 54.840 -0.066 0.000 0.745 359 L CB -0.530 41.499 42.059 -0.050 0.000 0.898 359 L HN 0.501 nan 8.230 nan 0.000 0.433 360 K N 0.653 120.972 120.400 -0.135 0.000 2.032 360 K HA -0.228 4.091 4.320 -0.001 0.000 0.209 360 K C 2.191 178.683 176.600 -0.180 0.000 1.048 360 K CA 1.721 57.915 56.287 -0.156 0.000 0.927 360 K CB -0.127 32.256 32.500 -0.195 0.000 0.712 360 K HN 0.137 nan 8.250 nan 0.000 0.441 361 M N 0.400 119.841 119.600 -0.265 0.000 2.106 361 M HA -0.230 4.250 4.480 -0.001 0.000 0.259 361 M C 2.460 178.698 176.300 -0.102 0.000 1.068 361 M CA 1.895 57.082 55.300 -0.188 0.000 1.100 361 M CB -0.246 32.242 32.600 -0.188 0.000 1.351 361 M HN 0.380 nan 8.290 nan 0.000 0.404 362 M N -0.133 119.414 119.600 -0.089 0.000 2.064 362 M HA -0.212 4.268 4.480 -0.001 0.000 0.260 362 M C 2.150 178.421 176.300 -0.048 0.000 1.073 362 M CA 1.878 57.144 55.300 -0.057 0.000 1.124 362 M CB -0.126 32.445 32.600 -0.049 0.000 1.326 362 M HN 0.013 nan 8.290 nan 0.000 0.410 363 R N 0.321 120.790 120.500 -0.051 0.000 2.127 363 R HA -0.138 4.201 4.340 -0.001 0.000 0.238 363 R C 1.895 178.173 176.300 -0.036 0.000 1.134 363 R CA 1.884 57.961 56.100 -0.039 0.000 0.975 363 R CB -0.276 30.000 30.300 -0.040 0.000 0.865 363 R HN 0.581 nan 8.270 nan 0.000 0.447 364 E N -0.313 119.859 120.200 -0.045 0.000 2.230 364 E HA -0.067 4.282 4.350 -0.001 0.000 0.192 364 E C 0.208 176.790 176.600 -0.031 0.000 0.987 364 E CA 0.648 57.026 56.400 -0.037 0.000 0.841 364 E CB 0.353 30.027 29.700 -0.043 0.000 0.783 364 E HN 0.343 nan 8.360 nan 0.000 0.481 365 Q N 0.312 120.092 119.800 -0.034 0.000 2.928 365 Q HA 0.127 4.466 4.340 -0.001 0.000 0.353 365 Q C -2.148 173.837 176.000 -0.024 0.000 0.870 365 Q CA -1.220 54.567 55.803 -0.026 0.000 0.963 365 Q CB 1.286 30.008 28.738 -0.027 0.000 1.419 365 Q HN 0.086 nan 8.270 nan 0.000 0.396 366 P HA -0.161 nan 4.420 nan 0.000 0.226 366 P C 0.307 177.597 177.300 -0.017 0.000 1.146 366 P CA 1.161 64.250 63.100 -0.020 0.000 0.773 366 P CB 0.517 32.207 31.700 -0.017 0.000 0.772 367 E N -0.451 119.740 120.200 -0.015 0.000 2.501 367 E HA 0.078 4.427 4.350 -0.001 0.000 0.201 367 E C 0.464 177.056 176.600 -0.013 0.000 1.016 367 E CA -0.159 56.233 56.400 -0.013 0.000 0.920 367 E CB 0.149 29.843 29.700 -0.011 0.000 1.023 367 E HN 0.198 nan 8.360 nan 0.000 0.474 368 K N 2.138 122.529 120.400 -0.015 0.000 2.312 368 K HA 0.049 4.368 4.320 -0.001 0.000 0.287 368 K C -0.141 176.450 176.600 -0.014 0.000 1.062 368 K CA -0.086 56.192 56.287 -0.015 0.000 0.934 368 K CB 0.563 33.052 32.500 -0.019 0.000 1.027 368 K HN -0.213 nan 8.250 nan 0.000 0.478 369 E N 4.633 124.827 120.200 -0.011 0.000 2.180 369 E HA 0.034 4.383 4.350 -0.001 0.000 0.283 369 E C -1.084 175.512 176.600 -0.008 0.000 1.061 369 E CA -0.175 56.220 56.400 -0.008 0.000 0.861 369 E CB 0.431 30.128 29.700 -0.005 0.000 1.056 369 E HN 0.705 nan 8.360 nan 0.000 0.407 370 Q N 3.863 123.660 119.800 -0.006 0.000 2.320 370 Q HA 0.326 4.666 4.340 -0.001 0.000 0.272 370 Q C -1.322 174.682 176.000 0.006 0.000 1.023 370 Q CA -0.776 55.024 55.803 -0.005 0.000 0.855 370 Q CB 1.172 29.902 28.738 -0.014 0.000 1.367 370 Q HN 0.474 nan 8.270 nan 0.000 0.406 371 L N 4.544 125.776 121.223 0.014 0.000 2.282 371 L HA 0.451 4.790 4.340 -0.001 0.000 0.287 371 L C -1.210 175.681 176.870 0.034 0.000 1.075 371 L CA -0.487 54.380 54.840 0.045 0.000 0.839 371 L CB 0.422 42.509 42.059 0.047 0.000 1.219 371 L HN 0.648 nan 8.230 nan 0.000 0.434 372 L N 4.813 126.068 121.223 0.054 0.000 2.334 372 L HA 0.609 4.949 4.340 -0.001 0.000 0.270 372 L C -0.591 176.331 176.870 0.088 0.000 1.018 372 L CA -0.958 53.906 54.840 0.040 0.000 0.811 372 L CB 2.212 44.288 42.059 0.028 0.000 1.271 372 L HN 0.197 nan 8.230 nan 0.000 0.443 373 V N 2.393 122.344 119.914 0.063 0.000 2.443 373 V HA 0.338 4.458 4.120 -0.001 0.000 0.293 373 V C -0.039 176.107 176.094 0.087 0.000 1.021 373 V CA -0.579 61.782 62.300 0.102 0.000 0.848 373 V CB 2.055 33.920 31.823 0.071 0.000 0.998 373 V HN 0.409 nan 8.190 nan 0.000 0.424 374 V N 3.736 123.704 119.914 0.091 0.000 2.644 374 V HA 0.373 4.493 4.120 -0.001 0.000 0.295 374 V C 0.239 176.376 176.094 0.072 0.000 1.053 374 V CA -0.620 61.726 62.300 0.077 0.000 0.987 374 V CB 1.935 33.796 31.823 0.063 0.000 1.006 374 V HN 0.882 nan 8.190 nan 0.000 0.472 375 N N 3.498 122.230 118.700 0.054 0.000 2.462 375 N HA 0.248 4.987 4.740 -0.001 0.000 0.242 375 N C -0.723 174.797 175.510 0.016 0.000 1.010 375 N CA -0.151 52.917 53.050 0.030 0.000 0.939 375 N CB 0.629 39.108 38.487 -0.013 0.000 1.127 375 N HN 0.670 nan 8.380 nan 0.000 0.509 376 L N 3.329 124.571 121.223 0.030 0.000 2.385 376 L HA 0.135 4.475 4.340 -0.001 0.000 0.285 376 L C 1.112 177.997 176.870 0.026 0.000 1.125 376 L CA -0.114 54.744 54.840 0.030 0.000 0.890 376 L CB 0.218 42.298 42.059 0.035 0.000 1.251 376 L HN 0.688 nan 8.230 nan 0.000 0.445 377 S N 1.681 117.385 115.700 0.007 0.000 2.528 377 S HA 0.238 4.707 4.470 -0.001 0.000 0.219 377 S C 0.652 175.319 174.600 0.112 0.000 0.985 377 S CA 0.156 58.355 58.200 -0.001 0.000 0.914 377 S CB 0.446 63.542 63.200 -0.173 0.000 0.776 377 S HN 0.649 nan 8.310 nan 0.000 0.526 378 G N 0.968 109.823 108.800 0.091 0.000 2.646 378 G HA2 0.558 4.518 3.960 -0.001 0.000 0.291 378 G HA3 0.558 4.518 3.960 -0.001 0.000 0.291 378 G C -1.362 173.585 174.900 0.077 0.000 1.445 378 G CA -1.335 43.824 45.100 0.098 0.000 0.814 378 G HN 0.397 nan 8.290 nan 0.000 0.495 379 R N -0.771 119.770 120.500 0.068 0.000 2.549 379 R HA 0.666 5.006 4.340 -0.001 0.000 0.267 379 R C 0.700 177.059 176.300 0.098 0.000 1.045 379 R CA -0.272 55.865 56.100 0.062 0.000 1.115 379 R CB 1.425 31.750 30.300 0.041 0.000 1.121 379 R HN 0.653 nan 8.270 nan 0.000 0.543 380 G N 0.185 109.058 108.800 0.123 0.000 3.434 380 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.258 380 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.258 380 G C -0.071 174.934 174.900 0.175 0.000 1.128 380 G CA -0.283 44.953 45.100 0.227 0.000 0.792 380 G HN 0.709 nan 8.290 nan 0.000 0.539 381 D N 1.483 121.942 120.400 0.099 0.000 2.158 381 D HA -0.151 4.488 4.640 -0.001 0.000 0.197 381 D C 2.545 178.901 176.300 0.092 0.000 0.995 381 D CA 1.224 55.258 54.000 0.057 0.000 0.846 381 D CB 0.283 41.121 40.800 0.063 0.000 0.941 381 D HN 0.349 nan 8.370 nan 0.000 0.456 382 K N 0.874 121.374 120.400 0.166 0.000 2.209 382 K HA -0.146 4.173 4.320 -0.001 0.000 0.204 382 K C 0.653 177.417 176.600 0.274 0.000 1.048 382 K CA 1.279 57.726 56.287 0.268 0.000 0.940 382 K CB -0.078 32.529 32.500 0.177 0.000 0.729 382 K HN 0.178 nan 8.250 nan 0.000 0.451 383 D N 1.654 122.130 120.400 0.127 0.000 2.348 383 D HA 0.027 4.666 4.640 -0.001 0.000 0.211 383 D C 1.970 178.226 176.300 -0.074 0.000 0.998 383 D CA 0.522 54.540 54.000 0.030 0.000 0.873 383 D CB -0.007 40.762 40.800 -0.052 0.000 0.925 383 D HN 0.479 nan 8.370 nan 0.000 0.524 384 I N -2.200 118.268 120.570 -0.170 0.000 2.454 384 I HA -0.201 3.968 4.170 -0.001 0.000 0.254 384 I C 1.734 177.669 176.117 -0.303 0.000 1.156 384 I CA 1.064 62.191 61.300 -0.289 0.000 1.433 384 I CB -0.604 37.122 38.000 -0.456 0.000 1.082 384 I HN -0.242 nan 8.210 nan 0.000 0.432 385 F N 2.057 122.042 119.950 0.059 0.000 2.187 385 F HA -0.049 4.477 4.527 -0.001 0.000 0.295 385 F C 2.700 178.534 175.800 0.057 0.000 1.091 385 F CA 1.556 59.604 58.000 0.080 0.000 1.308 385 F CB -1.365 37.666 39.000 0.052 0.000 1.030 385 F HN -0.024 nan 8.300 nan 0.000 0.487 386 T N 0.045 114.708 114.554 0.182 0.000 2.674 386 T HA -0.148 4.201 4.350 -0.001 0.000 0.265 386 T C 2.218 176.922 174.700 0.006 0.000 1.039 386 T CA 1.604 63.747 62.100 0.071 0.000 1.150 386 T CB -0.799 68.085 68.868 0.027 0.000 0.864 386 T HN 0.048 nan 8.240 nan 0.000 0.427 387 V N 1.266 121.125 119.914 -0.092 0.000 2.568 387 V HA -0.174 3.946 4.120 -0.001 0.000 0.253 387 V C 2.332 178.450 176.094 0.039 0.000 1.072 387 V CA 1.646 63.859 62.300 -0.144 0.000 1.084 387 V CB -0.776 30.810 31.823 -0.395 0.000 0.676 387 V HN 0.534 nan 8.190 nan 0.000 0.469 388 H N 0.010 119.056 119.070 -0.040 0.000 2.547 388 H HA -0.009 4.547 4.556 -0.001 0.000 0.272 388 H C 1.741 177.080 175.328 0.019 0.000 0.989 388 H CA 0.878 56.925 56.048 -0.002 0.000 1.214 388 H CB -0.016 29.753 29.762 0.012 0.000 1.389 388 H HN 0.432 nan 8.280 nan 0.000 0.577 389 D N -0.624 119.793 120.400 0.028 0.000 2.301 389 D HA -0.043 4.596 4.640 -0.001 0.000 0.206 389 D C 2.168 178.465 176.300 -0.004 0.000 0.979 389 D CA 0.083 54.057 54.000 -0.045 0.000 0.874 389 D CB 0.449 41.238 40.800 -0.019 0.000 0.968 389 D HN 0.290 nan 8.370 nan 0.000 0.510 390 I N 1.151 121.734 120.570 0.023 0.000 2.252 390 I HA -0.080 4.090 4.170 -0.001 0.000 0.245 390 I C 1.339 177.477 176.117 0.034 0.000 1.102 390 I CA 1.050 62.363 61.300 0.021 0.000 1.385 390 I CB -0.775 37.228 38.000 0.005 0.000 1.064 390 I HN -0.004 nan 8.210 nan 0.000 0.414 391 L N 0.000 121.265 121.223 0.070 0.000 2.949 391 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 391 L CA 0.000 54.897 54.840 0.094 0.000 0.813 391 L CB 0.000 42.106 42.059 0.078 0.000 0.961 391 L HN 0.000 nan 8.230 nan 0.000 0.502