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 2oby_1_A DATA FIRST_RESID -1 DATA SEQUENCE IPMLAVHFDK PGGPENLYVK EVAKPSPGEG EVLLKVAASA LNRADLMQRQ DATA SEQUENCE GQYDPPPGAS NILGLEASGH VAELGPGCQG HWKIGDTAMA LLPGGGQAQY DATA SEQUENCE VTVPEGLLMP IPEGLTLTQA AAIPEAWLTA FQLLHLVGNV QAGDYVLIHA DATA SEQUENCE GLSGVGTAAI QLTRMAGAIP LVTAGSQKKL QMAEKLGAAA GFNYKKEDFS DATA SEQUENCE EATLKFTKGA GVNLILDCIG GSYWEKNVNC LALDGRWVLY GLMGGGDING DATA SEQUENCE PLFSKLLFKR GSLITSLLRS RDNKYKQMLV NAFTEQILPH FSTEGPQRLL DATA SEQUENCE PVLDRIYPVT EIQEAHKYME ANKNIGKIVL ELPQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 I HA 0.000 nan 4.170 nan 0.000 0.288 -1 I C 0.000 176.083 176.117 -0.057 0.000 1.063 -1 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 -1 I CB 0.000 37.953 38.000 -0.079 0.000 1.214 0 P HA 0.659 nan 4.420 nan 0.000 0.277 0 P C -0.745 176.548 177.300 -0.011 0.000 1.271 0 P CA -0.695 62.389 63.100 -0.027 0.000 0.795 0 P CB 0.884 32.575 31.700 -0.015 0.000 1.101 1 M N 0.267 119.872 119.600 0.010 0.000 2.346 1 M HA 0.252 4.733 4.480 0.002 0.000 0.287 1 M C -1.948 174.377 176.300 0.041 0.000 1.100 1 M CA -0.589 54.746 55.300 0.060 0.000 0.950 1 M CB 1.061 33.710 32.600 0.082 0.000 1.815 1 M HN 0.100 nan 8.290 nan 0.000 0.497 2 L N 4.122 125.376 121.223 0.053 0.000 2.416 2 L HA 0.723 5.064 4.340 0.002 0.000 0.272 2 L C 0.068 176.949 176.870 0.018 0.000 1.161 2 L CA -0.045 54.811 54.840 0.026 0.000 0.845 2 L CB 1.045 43.123 42.059 0.031 0.000 1.119 2 L HN 0.838 nan 8.230 nan 0.000 0.464 3 A N 3.112 125.927 122.820 -0.009 0.000 2.604 3 A HA 0.614 4.935 4.320 0.002 0.000 0.295 3 A C -1.048 176.517 177.584 -0.031 0.000 1.067 3 A CA -0.534 51.497 52.037 -0.011 0.000 0.683 3 A CB 1.409 20.402 19.000 -0.013 0.000 1.281 3 A HN 0.284 nan 8.150 nan 0.000 0.407 4 V N 2.141 122.050 119.914 -0.008 0.000 2.555 4 V HA 0.449 4.570 4.120 0.002 0.000 0.286 4 V C 0.119 176.216 176.094 0.004 0.000 1.044 4 V CA 0.562 62.853 62.300 -0.015 0.000 1.026 4 V CB 0.751 32.587 31.823 0.022 0.000 0.981 4 V HN 1.053 nan 8.190 nan 0.000 0.480 5 H N 4.252 123.180 119.070 -0.235 0.000 3.016 5 H HA 0.719 5.276 4.556 0.002 0.000 0.362 5 H C -1.334 173.866 175.328 -0.213 0.000 1.233 5 H CA -0.937 54.920 56.048 -0.317 0.000 1.124 5 H CB 1.905 31.373 29.762 -0.490 0.000 1.850 5 H HN 0.495 nan 8.280 nan 0.000 0.549 6 F N 1.173 120.610 119.950 -0.855 0.000 2.574 6 F HA 0.382 4.910 4.527 0.002 0.000 0.313 6 F C -0.126 175.410 175.800 -0.439 0.000 1.130 6 F CA -0.969 56.786 58.000 -0.407 0.000 0.936 6 F CB 1.081 39.945 39.000 -0.226 0.000 1.219 6 F HN 0.379 nan 8.300 nan 0.000 0.445 7 D N 1.656 122.097 120.400 0.067 0.000 2.097 7 D HA -0.015 4.626 4.640 0.002 0.000 0.197 7 D C 0.073 176.409 176.300 0.061 0.000 0.984 7 D CA 1.673 55.726 54.000 0.090 0.000 0.826 7 D CB 0.172 41.089 40.800 0.195 0.000 0.973 7 D HN 0.552 nan 8.370 nan 0.000 0.460 8 K N 0.011 120.502 120.400 0.152 0.000 2.395 8 K HA 0.409 4.730 4.320 0.002 0.000 0.247 8 K C -2.628 174.114 176.600 0.237 0.000 0.973 8 K CA -1.880 54.499 56.287 0.153 0.000 0.828 8 K CB 2.565 35.122 32.500 0.095 0.000 1.272 8 K HN -0.132 nan 8.250 nan 0.000 0.439 9 P HA 0.185 nan 4.420 nan 0.000 0.276 9 P C -0.522 176.793 177.300 0.025 0.000 1.235 9 P CA 0.054 63.215 63.100 0.101 0.000 0.772 9 P CB 1.398 33.154 31.700 0.093 0.000 0.871 10 G N 1.797 110.573 108.800 -0.040 0.000 2.562 10 G HA2 0.511 4.472 3.960 0.002 0.000 0.190 10 G HA3 0.511 4.472 3.960 0.002 0.000 0.190 10 G C -0.308 174.552 174.900 -0.065 0.000 1.196 10 G CA -0.015 45.066 45.100 -0.033 0.000 0.986 10 G HN 0.608 nan 8.290 nan 0.000 0.512 11 G N -0.167 108.607 108.800 -0.044 0.000 2.588 11 G HA2 0.523 4.484 3.960 0.002 0.000 0.278 11 G HA3 0.523 4.484 3.960 0.002 0.000 0.278 11 G C -0.852 174.004 174.900 -0.073 0.000 1.307 11 G CA -0.141 44.931 45.100 -0.045 0.000 1.016 11 G HN 0.396 nan 8.290 nan 0.000 0.503 12 P HA -0.074 nan 4.420 nan 0.000 0.226 12 P C 1.411 178.664 177.300 -0.077 0.000 1.153 12 P CA 1.029 64.075 63.100 -0.091 0.000 0.777 12 P CB 0.163 31.858 31.700 -0.009 0.000 0.794 13 E N 0.526 120.705 120.200 -0.034 0.000 2.268 13 E HA -0.172 4.179 4.350 0.002 0.000 0.195 13 E C 0.990 177.599 176.600 0.015 0.000 0.995 13 E CA 0.987 57.381 56.400 -0.009 0.000 0.836 13 E CB -1.206 28.492 29.700 -0.002 0.000 0.763 13 E HN 0.178 nan 8.360 nan 0.000 0.491 14 N N 0.795 119.502 118.700 0.012 0.000 2.512 14 N HA 0.047 4.788 4.740 0.002 0.000 0.183 14 N C 0.402 176.016 175.510 0.173 0.000 1.073 14 N CA 0.361 53.460 53.050 0.082 0.000 0.911 14 N CB -0.122 38.404 38.487 0.065 0.000 0.964 14 N HN 0.242 nan 8.380 nan 0.000 0.447 15 L N 1.198 122.460 121.223 0.065 0.000 2.380 15 L HA 0.226 4.567 4.340 0.002 0.000 0.273 15 L C -0.370 176.632 176.870 0.219 0.000 1.138 15 L CA -0.510 54.366 54.840 0.060 0.000 0.832 15 L CB 0.225 42.185 42.059 -0.165 0.000 1.124 15 L HN 0.189 nan 8.230 nan 0.000 0.454 16 Y N 0.699 121.023 120.300 0.040 0.000 2.750 16 Y HA 0.664 5.215 4.550 0.002 0.000 0.335 16 Y C -1.345 174.598 175.900 0.072 0.000 1.252 16 Y CA -1.495 56.632 58.100 0.045 0.000 1.064 16 Y CB 0.862 39.351 38.460 0.049 0.000 1.321 16 Y HN 0.072 nan 8.280 nan 0.000 0.451 17 V N 2.346 122.307 119.914 0.078 0.000 2.394 17 V HA 0.548 4.669 4.120 0.002 0.000 0.282 17 V C -0.298 175.811 176.094 0.025 0.000 1.031 17 V CA -0.688 61.601 62.300 -0.017 0.000 0.881 17 V CB 0.999 32.845 31.823 0.039 0.000 0.982 17 V HN 0.796 nan 8.190 nan 0.000 0.451 18 K N 3.022 123.367 120.400 -0.091 0.000 2.443 18 K HA 0.529 4.850 4.320 0.002 0.000 0.251 18 K C -0.624 175.943 176.600 -0.054 0.000 0.972 18 K CA -0.762 55.498 56.287 -0.044 0.000 0.833 18 K CB 2.253 34.636 32.500 -0.196 0.000 1.317 18 K HN 0.708 nan 8.250 nan 0.000 0.441 19 E N 1.960 122.142 120.200 -0.031 0.000 2.129 19 E HA 0.180 4.531 4.350 0.002 0.000 0.283 19 E C -0.724 175.829 176.600 -0.078 0.000 1.080 19 E CA -0.520 55.859 56.400 -0.035 0.000 0.867 19 E CB 1.261 30.953 29.700 -0.013 0.000 1.056 19 E HN 0.234 nan 8.360 nan 0.000 0.404 20 V N 1.523 121.391 119.914 -0.076 0.000 2.994 20 V HA 0.514 4.635 4.120 0.002 0.000 0.318 20 V C 0.219 176.280 176.094 -0.055 0.000 1.085 20 V CA -1.247 60.997 62.300 -0.092 0.000 0.998 20 V CB 1.792 33.553 31.823 -0.102 0.000 1.063 20 V HN 0.738 nan 8.190 nan 0.000 0.447 21 A N 1.606 124.392 122.820 -0.056 0.000 2.492 21 A HA 0.277 4.598 4.320 0.002 0.000 0.254 21 A C 0.321 177.882 177.584 -0.039 0.000 1.091 21 A CA 0.086 52.095 52.037 -0.046 0.000 0.768 21 A CB -0.223 18.750 19.000 -0.044 0.000 1.028 21 A HN 0.826 nan 8.150 nan 0.000 0.498 22 K N 4.192 124.562 120.400 -0.050 0.000 2.416 22 K HA 0.243 4.564 4.320 0.002 0.000 0.283 22 K C -1.950 174.613 176.600 -0.061 0.000 1.037 22 K CA -1.121 55.128 56.287 -0.063 0.000 0.995 22 K CB 0.430 32.840 32.500 -0.150 0.000 0.938 22 K HN 0.593 nan 8.250 nan 0.000 0.475 23 P HA 0.115 nan 4.420 nan 0.000 0.279 23 P C -1.049 176.227 177.300 -0.040 0.000 1.282 23 P CA -0.656 62.429 63.100 -0.026 0.000 0.788 23 P CB 1.215 32.915 31.700 -0.000 0.000 1.139 24 S N -0.911 114.773 115.700 -0.027 0.000 2.546 24 S HA 0.631 5.102 4.470 0.002 0.000 0.274 24 S C -2.673 171.919 174.600 -0.014 0.000 1.121 24 S CA -1.402 56.780 58.200 -0.029 0.000 0.887 24 S CB 0.551 63.731 63.200 -0.033 0.000 1.094 24 S HN 0.182 nan 8.310 nan 0.000 0.474 25 P HA 0.492 nan 4.420 nan 0.000 0.280 25 P C -0.519 176.778 177.300 -0.005 0.000 1.278 25 P CA -0.153 62.944 63.100 -0.005 0.000 0.787 25 P CB 0.288 31.986 31.700 -0.002 0.000 1.163 26 G N -0.546 108.252 108.800 -0.002 0.000 2.902 26 G HA2 0.380 4.341 3.960 0.002 0.000 0.293 26 G HA3 0.380 4.341 3.960 0.002 0.000 0.293 26 G C -1.235 173.666 174.900 0.002 0.000 3.296 26 G CA -0.328 44.772 45.100 -0.001 0.000 0.614 26 G HN 0.493 nan 8.290 nan 0.000 0.354 27 E N 0.232 120.434 120.200 0.004 0.000 4.675 27 E HA 0.151 4.502 4.350 0.002 0.000 0.163 27 E C 1.214 177.819 176.600 0.009 0.000 1.720 27 E CA 2.075 58.479 56.400 0.007 0.000 1.052 27 E CB -1.024 28.680 29.700 0.007 0.000 1.047 27 E HN 2.508 nan 8.360 nan 0.000 0.344 28 G N 2.506 111.313 108.800 0.012 0.000 2.160 28 G HA2 -0.276 3.685 3.960 0.002 0.000 0.244 28 G HA3 -0.276 3.685 3.960 0.002 0.000 0.244 28 G C -0.026 174.882 174.900 0.013 0.000 1.022 28 G CA 0.681 45.791 45.100 0.017 0.000 0.741 28 G HN 0.865 nan 8.290 nan 0.000 0.508 29 E N -1.766 118.437 120.200 0.005 0.000 2.446 29 E HA 0.783 5.134 4.350 0.002 0.000 0.276 29 E C -0.279 176.313 176.600 -0.013 0.000 0.969 29 E CA -0.796 55.598 56.400 -0.010 0.000 0.800 29 E CB 2.513 32.206 29.700 -0.011 0.000 1.341 29 E HN 1.050 nan 8.360 nan 0.000 0.460 30 V N -1.163 118.730 119.914 -0.035 0.000 3.001 30 V HA 0.643 4.764 4.120 0.002 0.000 0.314 30 V C -1.003 175.078 176.094 -0.022 0.000 1.099 30 V CA -1.217 61.066 62.300 -0.029 0.000 0.989 30 V CB 1.636 33.425 31.823 -0.057 0.000 1.040 30 V HN 0.677 nan 8.190 nan 0.000 0.434 31 L N 2.894 124.123 121.223 0.011 0.000 2.264 31 L HA 0.645 4.986 4.340 0.002 0.000 0.289 31 L C -0.585 176.322 176.870 0.062 0.000 1.044 31 L CA -0.274 54.597 54.840 0.052 0.000 0.807 31 L CB 0.920 43.029 42.059 0.082 0.000 1.192 31 L HN 0.816 nan 8.230 nan 0.000 0.425 32 L N 5.662 126.905 121.223 0.033 0.000 2.272 32 L HA 0.389 4.730 4.340 0.002 0.000 0.289 32 L C -0.024 176.825 176.870 -0.036 0.000 1.032 32 L CA -0.089 54.740 54.840 -0.018 0.000 0.810 32 L CB 0.565 42.574 42.059 -0.083 0.000 1.205 32 L HN 0.476 nan 8.230 nan 0.000 0.422 33 K N 4.904 125.261 120.400 -0.072 0.000 2.278 33 K HA 0.159 4.480 4.320 0.002 0.000 0.289 33 K C -1.044 175.416 176.600 -0.235 0.000 1.080 33 K CA -0.209 55.882 56.287 -0.325 0.000 0.934 33 K CB 0.167 32.544 32.500 -0.206 0.000 1.093 33 K HN 0.465 nan 8.250 nan 0.000 0.459 34 V N 4.460 124.211 119.914 -0.271 0.000 2.479 34 V HA -0.012 4.109 4.120 0.002 0.000 0.281 34 V C 1.411 177.428 176.094 -0.130 0.000 1.031 34 V CA 0.328 62.531 62.300 -0.161 0.000 1.038 34 V CB 0.824 32.573 31.823 -0.123 0.000 0.981 34 V HN 0.821 nan 8.190 nan 0.000 0.478 35 A N 4.229 126.990 122.820 -0.100 0.000 1.956 35 A HA 0.734 5.055 4.320 0.002 0.000 0.212 35 A C 0.996 178.547 177.584 -0.055 0.000 1.188 35 A CA 0.885 52.882 52.037 -0.067 0.000 0.675 35 A CB 0.191 19.145 19.000 -0.075 0.000 0.845 35 A HN 1.217 nan 8.150 nan 0.000 0.455 36 A N -1.729 121.054 122.820 -0.061 0.000 2.604 36 A HA 0.689 5.010 4.320 0.002 0.000 0.295 36 A C -0.368 177.194 177.584 -0.037 0.000 1.067 36 A CA 0.288 52.302 52.037 -0.038 0.000 0.683 36 A CB 0.818 19.798 19.000 -0.033 0.000 1.281 36 A HN 0.518 nan 8.150 nan 0.000 0.407 37 S N -0.851 114.840 115.700 -0.014 0.000 2.874 37 S HA 0.963 5.434 4.470 0.002 0.000 0.318 37 S C -0.638 173.969 174.600 0.011 0.000 1.109 37 S CA 0.189 58.385 58.200 -0.008 0.000 0.878 37 S CB 1.663 64.862 63.200 -0.000 0.000 1.307 37 S HN 2.460 nan 8.310 nan 0.000 0.592 38 A N 0.668 123.498 122.820 0.018 0.000 2.589 38 A HA 0.648 4.969 4.320 0.002 0.000 0.296 38 A C -1.706 175.893 177.584 0.024 0.000 1.062 38 A CA -0.633 51.422 52.037 0.031 0.000 0.686 38 A CB 0.714 19.734 19.000 0.034 0.000 1.282 38 A HN 0.705 nan 8.150 nan 0.000 0.404 39 L N 2.497 123.734 121.223 0.024 0.000 2.349 39 L HA 0.347 4.688 4.340 0.002 0.000 0.275 39 L C -0.002 176.854 176.870 -0.023 0.000 1.115 39 L CA -0.327 54.500 54.840 -0.022 0.000 0.820 39 L CB 0.783 42.798 42.059 -0.073 0.000 1.135 39 L HN 0.740 nan 8.230 nan 0.000 0.445 40 N N 1.621 120.294 118.700 -0.045 0.000 2.380 40 N HA 0.280 5.021 4.740 0.002 0.000 0.290 40 N C 0.267 175.742 175.510 -0.059 0.000 1.236 40 N CA -0.834 52.196 53.050 -0.033 0.000 0.780 40 N CB 2.042 40.517 38.487 -0.020 0.000 1.438 40 N HN 0.395 nan 8.380 nan 0.000 0.491 41 R N 1.178 121.658 120.500 -0.033 0.000 2.120 41 R HA 0.003 4.344 4.340 0.002 0.000 0.234 41 R C 1.911 178.202 176.300 -0.015 0.000 1.123 41 R CA 1.725 57.806 56.100 -0.032 0.000 0.975 41 R CB -0.684 29.608 30.300 -0.014 0.000 0.866 41 R HN 0.744 nan 8.270 nan 0.000 0.446 42 A N 0.800 123.604 122.820 -0.027 0.000 1.917 42 A HA -0.227 4.094 4.320 0.002 0.000 0.219 42 A C 1.560 179.088 177.584 -0.094 0.000 1.182 42 A CA 2.093 54.073 52.037 -0.094 0.000 0.633 42 A CB -0.652 18.159 19.000 -0.315 0.000 0.819 42 A HN 0.367 nan 8.150 nan 0.000 0.448 43 D N 0.063 120.417 120.400 -0.076 0.000 2.149 43 D HA -0.135 4.506 4.640 0.002 0.000 0.198 43 D C 1.916 178.232 176.300 0.027 0.000 0.990 43 D CA 1.121 55.111 54.000 -0.018 0.000 0.839 43 D CB -0.385 40.418 40.800 0.004 0.000 0.948 43 D HN 0.514 nan 8.370 nan 0.000 0.460 44 L N -0.188 121.029 121.223 -0.011 0.000 2.005 44 L HA -0.119 4.222 4.340 0.002 0.000 0.207 44 L C 2.601 179.472 176.870 0.001 0.000 1.072 44 L CA 0.940 55.789 54.840 0.015 0.000 0.744 44 L CB -0.368 41.677 42.059 -0.024 0.000 0.895 44 L HN -0.016 nan 8.230 nan 0.000 0.433 45 M N -0.854 118.766 119.600 0.032 0.000 2.159 45 M HA -0.240 4.241 4.480 0.002 0.000 0.263 45 M C 2.363 178.703 176.300 0.067 0.000 1.063 45 M CA 1.598 56.938 55.300 0.067 0.000 1.110 45 M CB -0.354 32.344 32.600 0.163 0.000 1.374 45 M HN 0.254 nan 8.290 nan 0.000 0.411 46 Q N 1.169 121.005 119.800 0.060 0.000 2.084 46 Q HA -0.212 4.129 4.340 0.002 0.000 0.202 46 Q C 1.954 177.906 176.000 -0.079 0.000 0.978 46 Q CA 1.867 57.706 55.803 0.059 0.000 0.844 46 Q CB 0.028 28.789 28.738 0.038 0.000 0.898 46 Q HN 0.598 nan 8.270 nan 0.000 0.426 47 R N -0.754 119.544 120.500 -0.336 0.000 2.275 47 R HA -0.010 4.331 4.340 0.002 0.000 0.199 47 R C 1.695 177.765 176.300 -0.383 0.000 0.989 47 R CA 0.965 56.569 56.100 -0.826 0.000 1.016 47 R CB -0.028 29.603 30.300 -1.114 0.000 0.918 47 R HN 0.286 nan 8.270 nan 0.000 0.473 48 Q N 0.241 119.940 119.800 -0.169 0.000 2.389 48 Q HA 0.130 4.471 4.340 0.002 0.000 0.204 48 Q C 0.819 176.804 176.000 -0.024 0.000 0.944 48 Q CA 0.878 56.635 55.803 -0.077 0.000 0.908 48 Q CB 0.613 29.326 28.738 -0.041 0.000 1.002 48 Q HN 0.716 nan 8.270 nan 0.000 0.493 49 G N 0.053 108.856 108.800 0.004 0.000 2.218 49 G HA2 -0.278 3.683 3.960 0.002 0.000 0.216 49 G HA3 -0.278 3.683 3.960 0.002 0.000 0.216 49 G C 0.850 175.782 174.900 0.055 0.000 0.994 49 G CA 0.329 45.460 45.100 0.052 0.000 0.637 49 G HN 0.229 nan 8.290 nan 0.000 0.505 50 Q N -0.755 119.070 119.800 0.042 0.000 2.046 50 Q HA 0.178 4.519 4.340 0.002 0.000 0.200 50 Q C 0.746 176.770 176.000 0.041 0.000 0.975 50 Q CA 1.189 57.005 55.803 0.021 0.000 0.836 50 Q CB -0.031 28.707 28.738 0.000 0.000 0.896 50 Q HN 0.543 nan 8.270 nan 0.000 0.428 51 Y N 1.508 121.809 120.300 0.002 0.000 2.327 51 Y HA 0.192 4.743 4.550 0.002 0.000 0.336 51 Y C -0.615 175.304 175.900 0.031 0.000 1.035 51 Y CA -1.275 56.832 58.100 0.012 0.000 1.165 51 Y CB 0.706 39.171 38.460 0.009 0.000 1.181 51 Y HN 0.009 nan 8.280 nan 0.000 0.494 52 D N 6.825 127.428 120.400 0.339 0.000 2.252 52 D HA 0.312 4.953 4.640 0.002 0.000 0.245 52 D C -2.546 173.898 176.300 0.239 0.000 1.009 52 D CA -1.336 52.797 54.000 0.222 0.000 0.870 52 D CB 1.792 42.667 40.800 0.126 0.000 1.251 52 D HN 0.292 nan 8.370 nan 0.000 0.460 53 P HA 0.228 nan 4.420 nan 0.000 0.275 53 P C -2.520 174.833 177.300 0.088 0.000 1.228 53 P CA -1.128 62.026 63.100 0.091 0.000 0.786 53 P CB -0.168 31.562 31.700 0.051 0.000 0.927 54 P HA 0.192 nan 4.420 nan 0.000 0.269 54 P C -2.456 174.870 177.300 0.043 0.000 1.209 54 P CA -1.333 61.805 63.100 0.064 0.000 0.776 54 P CB -1.170 30.565 31.700 0.059 0.000 0.876 55 P HA -0.013 nan 4.420 nan 0.000 0.260 55 P C 1.187 178.500 177.300 0.022 0.000 1.172 55 P CA 1.612 64.728 63.100 0.026 0.000 0.760 55 P CB -0.241 31.472 31.700 0.022 0.000 0.773 56 G N 2.260 111.072 108.800 0.019 0.000 2.729 56 G HA2 -0.239 3.722 3.960 0.002 0.000 0.216 56 G HA3 -0.239 3.722 3.960 0.002 0.000 0.216 56 G C 0.539 175.447 174.900 0.014 0.000 1.252 56 G CA 0.059 45.167 45.100 0.014 0.000 0.751 56 G HN 0.849 nan 8.290 nan 0.000 0.527 57 A N 0.844 123.675 122.820 0.018 0.000 2.547 57 A HA 0.550 4.871 4.320 0.002 0.000 0.233 57 A C 1.196 178.788 177.584 0.013 0.000 1.067 57 A CA 1.370 53.416 52.037 0.015 0.000 0.763 57 A CB 0.016 19.028 19.000 0.019 0.000 1.007 57 A HN 2.228 nan 8.150 nan 0.000 0.506 58 S N 1.132 116.837 115.700 0.009 0.000 2.564 58 S HA 0.186 4.657 4.470 0.002 0.000 0.278 58 S C 0.331 174.938 174.600 0.011 0.000 1.333 58 S CA -0.145 58.059 58.200 0.007 0.000 1.048 58 S CB 0.384 63.587 63.200 0.005 0.000 0.900 58 S HN 0.830 nan 8.310 nan 0.000 0.505 59 N N 3.020 121.723 118.700 0.005 0.000 2.597 59 N HA 0.183 4.924 4.740 0.002 0.000 0.269 59 N C -0.405 175.100 175.510 -0.008 0.000 1.204 59 N CA -0.461 52.592 53.050 0.006 0.000 0.947 59 N CB -0.390 38.091 38.487 -0.010 0.000 1.258 59 N HN 0.818 nan 8.380 nan 0.000 0.508 60 I N -0.637 119.943 120.570 0.017 0.000 2.545 60 I HA 0.377 4.548 4.170 0.002 0.000 0.292 60 I C -0.705 175.447 176.117 0.059 0.000 1.040 60 I CA -1.102 60.217 61.300 0.032 0.000 1.068 60 I CB 1.684 39.697 38.000 0.021 0.000 1.251 60 I HN -0.103 nan 8.210 nan 0.000 0.424 61 L N 6.564 127.849 121.223 0.104 0.000 2.482 61 L HA 0.474 4.815 4.340 0.002 0.000 0.273 61 L C 0.577 177.474 176.870 0.045 0.000 1.228 61 L CA 0.273 55.166 54.840 0.089 0.000 0.827 61 L CB 0.215 42.352 42.059 0.130 0.000 1.099 61 L HN 0.955 nan 8.230 nan 0.000 0.494 62 G N 2.302 111.114 108.800 0.021 0.000 3.306 62 G HA2 -0.086 3.875 3.960 0.002 0.000 0.672 62 G HA3 -0.086 3.875 3.960 0.002 0.000 0.672 62 G C -0.302 174.587 174.900 -0.017 0.000 1.212 62 G CA -0.847 44.256 45.100 0.005 0.000 1.150 62 G HN 0.530 nan 8.290 nan 0.000 0.509 63 L N 0.926 122.132 121.223 -0.028 0.000 2.585 63 L HA 0.343 4.684 4.340 0.002 0.000 0.226 63 L C 1.284 178.136 176.870 -0.030 0.000 1.113 63 L CA 0.946 55.763 54.840 -0.037 0.000 0.876 63 L CB -0.004 42.025 42.059 -0.051 0.000 1.072 63 L HN 0.812 nan 8.230 nan 0.000 0.468 64 E N -0.664 119.520 120.200 -0.027 0.000 2.412 64 E HA 0.759 5.110 4.350 0.002 0.000 0.279 64 E C -1.444 175.132 176.600 -0.040 0.000 0.984 64 E CA -0.954 55.425 56.400 -0.036 0.000 0.788 64 E CB 2.402 32.085 29.700 -0.029 0.000 1.277 64 E HN -0.115 nan 8.360 nan 0.000 0.455 65 A N 0.733 123.518 122.820 -0.059 0.000 2.610 65 A HA 0.771 5.092 4.320 0.002 0.000 0.291 65 A C -1.355 176.173 177.584 -0.094 0.000 1.086 65 A CA -0.227 51.770 52.037 -0.068 0.000 0.677 65 A CB 1.849 20.808 19.000 -0.067 0.000 1.278 65 A HN 1.021 nan 8.150 nan 0.000 0.414 66 S N -0.447 115.192 115.700 -0.102 0.000 2.546 66 S HA 0.934 5.405 4.470 0.002 0.000 0.272 66 S C -0.156 174.352 174.600 -0.153 0.000 1.140 66 S CA 0.136 58.258 58.200 -0.130 0.000 0.920 66 S CB 1.300 64.428 63.200 -0.120 0.000 1.083 66 S HN 2.669 nan 8.310 nan 0.000 0.476 67 G N 1.572 110.250 108.800 -0.203 0.000 2.392 67 G HA2 0.378 4.339 3.960 0.002 0.000 0.260 67 G HA3 0.378 4.339 3.960 0.002 0.000 0.260 67 G C -1.865 172.831 174.900 -0.340 0.000 1.226 67 G CA -0.828 44.111 45.100 -0.268 0.000 0.913 67 G HN 0.807 nan 8.290 nan 0.000 0.483 68 H N -0.456 118.573 119.070 -0.068 0.000 2.472 68 H HA 0.449 5.006 4.556 0.002 0.000 0.335 68 H C -0.185 175.119 175.328 -0.041 0.000 1.136 68 H CA -0.403 55.623 56.048 -0.036 0.000 1.264 68 H CB 2.102 31.854 29.762 -0.018 0.000 1.486 68 H HN 0.223 nan 8.280 nan 0.000 0.517 69 V N 3.086 123.059 119.914 0.098 0.000 2.377 69 V HA -0.032 4.089 4.120 0.002 0.000 0.254 69 V C 1.408 177.558 176.094 0.093 0.000 1.060 69 V CA 0.357 62.687 62.300 0.050 0.000 1.068 69 V CB -0.207 31.648 31.823 0.054 0.000 1.113 69 V HN 0.925 nan 8.190 nan 0.000 0.484 70 A N 4.338 127.219 122.820 0.101 0.000 1.898 70 A HA 0.004 4.325 4.320 0.002 0.000 0.216 70 A C 1.005 178.649 177.584 0.100 0.000 1.181 70 A CA 1.048 53.167 52.037 0.137 0.000 0.620 70 A CB 0.107 19.265 19.000 0.264 0.000 0.819 70 A HN 0.733 nan 8.150 nan 0.000 0.442 71 E N -1.724 118.523 120.200 0.078 0.000 2.390 71 E HA 0.530 4.881 4.350 0.002 0.000 0.277 71 E C -2.116 174.508 176.600 0.039 0.000 0.939 71 E CA -0.765 55.665 56.400 0.050 0.000 0.769 71 E CB 1.283 31.004 29.700 0.034 0.000 1.251 71 E HN 0.106 nan 8.360 nan 0.000 0.450 72 L N 2.046 123.290 121.223 0.035 0.000 2.295 72 L HA 0.549 4.890 4.340 0.002 0.000 0.285 72 L C 0.604 177.485 176.870 0.019 0.000 1.035 72 L CA 0.063 54.923 54.840 0.033 0.000 0.806 72 L CB 1.601 43.686 42.059 0.043 0.000 1.214 72 L HN 0.631 nan 8.230 nan 0.000 0.426 73 G N 3.007 111.815 108.800 0.014 0.000 2.547 73 G HA2 0.571 4.532 3.960 0.002 0.000 0.291 73 G HA3 0.571 4.532 3.960 0.002 0.000 0.291 73 G C -2.624 172.282 174.900 0.010 0.000 1.211 73 G CA -1.185 43.920 45.100 0.008 0.000 0.950 73 G HN 0.431 nan 8.290 nan 0.000 0.504 74 P HA 0.219 nan 4.420 nan 0.000 0.268 74 P C 0.807 178.111 177.300 0.007 0.000 1.208 74 P CA 1.193 64.297 63.100 0.006 0.000 0.777 74 P CB 0.661 32.363 31.700 0.003 0.000 0.875 75 G N 0.513 109.317 108.800 0.006 0.000 2.273 75 G HA2 -0.257 3.704 3.960 0.002 0.000 0.280 75 G HA3 -0.257 3.704 3.960 0.002 0.000 0.280 75 G C 0.147 175.052 174.900 0.008 0.000 1.047 75 G CA -0.307 44.796 45.100 0.005 0.000 0.869 75 G HN 0.670 nan 8.290 nan 0.000 0.502 76 C N 0.158 119.464 119.300 0.011 0.000 2.539 76 C HA 0.395 4.856 4.460 0.002 0.000 0.392 76 C C 1.815 176.800 174.990 -0.008 0.000 1.269 76 C CA -0.521 58.508 59.018 0.019 0.000 2.250 76 C CB 1.481 29.244 27.740 0.039 0.000 2.584 76 C HN 0.624 nan 8.230 nan 0.000 0.589 77 Q N 1.250 121.037 119.800 -0.022 0.000 2.311 77 Q HA 0.092 4.433 4.340 0.002 0.000 0.203 77 Q C 1.664 177.527 176.000 -0.229 0.000 0.954 77 Q CA 1.210 56.944 55.803 -0.115 0.000 0.885 77 Q CB -0.173 28.492 28.738 -0.121 0.000 0.963 77 Q HN 1.227 nan 8.270 nan 0.000 0.471 78 G N 0.774 109.495 108.800 -0.130 0.000 2.142 78 G HA2 -0.237 3.724 3.960 0.002 0.000 0.225 78 G HA3 -0.237 3.724 3.960 0.002 0.000 0.225 78 G C 0.453 175.281 174.900 -0.120 0.000 1.015 78 G CA 0.386 45.435 45.100 -0.086 0.000 0.716 78 G HN 0.352 nan 8.290 nan 0.000 0.508 79 H N -1.513 117.538 119.070 -0.031 0.000 2.415 79 H HA 0.111 4.668 4.556 0.002 0.000 0.297 79 H C 1.357 176.546 175.328 -0.232 0.000 1.048 79 H CA 0.577 56.513 56.048 -0.188 0.000 1.365 79 H CB 0.017 29.578 29.762 -0.334 0.000 1.421 79 H HN 0.616 nan 8.280 nan 0.000 0.533 80 W N 2.308 123.674 121.300 0.111 0.000 2.190 80 W HA 0.283 4.944 4.660 0.002 0.000 0.330 80 W C 0.350 176.894 176.519 0.042 0.000 1.299 80 W CA -0.187 57.196 57.345 0.064 0.000 1.215 80 W CB 0.751 30.239 29.460 0.047 0.000 1.147 80 W HN -0.169 nan 8.180 nan 0.000 0.563 81 K N 2.640 123.218 120.400 0.296 0.000 2.443 81 K HA 0.483 4.804 4.320 0.002 0.000 0.251 81 K C -0.690 176.013 176.600 0.172 0.000 0.972 81 K CA -1.239 55.154 56.287 0.175 0.000 0.833 81 K CB 2.192 34.758 32.500 0.109 0.000 1.317 81 K HN 0.282 nan 8.250 nan 0.000 0.441 82 I N 1.800 122.440 120.570 0.117 0.000 2.668 82 I HA -0.069 4.102 4.170 0.002 0.000 0.285 82 I C 1.200 177.376 176.117 0.098 0.000 1.168 82 I CA 1.403 62.763 61.300 0.100 0.000 1.424 82 I CB 0.208 38.249 38.000 0.068 0.000 1.377 82 I HN 1.094 nan 8.210 nan 0.000 0.560 83 G N 4.315 113.185 108.800 0.116 0.000 2.259 83 G HA2 -0.206 3.755 3.960 0.002 0.000 0.217 83 G HA3 -0.206 3.755 3.960 0.002 0.000 0.217 83 G C 0.009 175.034 174.900 0.209 0.000 1.001 83 G CA -0.547 44.623 45.100 0.117 0.000 0.627 83 G HN 0.561 nan 8.290 nan 0.000 0.501 84 D N 2.337 122.865 120.400 0.213 0.000 2.458 84 D HA 0.450 5.091 4.640 0.002 0.000 0.243 84 D C 1.189 177.621 176.300 0.221 0.000 1.146 84 D CA 1.181 55.333 54.000 0.252 0.000 0.877 84 D CB 1.130 42.163 40.800 0.388 0.000 1.176 84 D HN 0.521 nan 8.370 nan 0.000 0.461 85 T N -0.800 113.845 114.554 0.151 0.000 2.869 85 T HA 0.695 5.046 4.350 0.002 0.000 0.295 85 T C -0.125 174.588 174.700 0.022 0.000 0.987 85 T CA -0.781 61.298 62.100 -0.035 0.000 1.109 85 T CB 1.488 70.281 68.868 -0.125 0.000 0.932 85 T HN 0.386 nan 8.240 nan 0.000 0.518 86 A N 3.341 126.095 122.820 -0.109 0.000 2.588 86 A HA 0.854 5.175 4.320 0.002 0.000 0.290 86 A C -0.727 176.750 177.584 -0.178 0.000 1.136 86 A CA -1.346 50.602 52.037 -0.148 0.000 0.681 86 A CB 1.636 20.374 19.000 -0.437 0.000 1.282 86 A HN 1.216 nan 8.150 nan 0.000 0.421 87 M N -0.772 118.726 119.600 -0.170 0.000 2.550 87 M HA 0.915 5.396 4.480 0.002 0.000 0.292 87 M C -0.621 175.584 176.300 -0.158 0.000 1.221 87 M CA -0.719 54.488 55.300 -0.155 0.000 0.873 87 M CB 2.301 34.819 32.600 -0.137 0.000 1.727 87 M HN 1.616 nan 8.290 nan 0.000 0.459 88 A N 2.020 124.758 122.820 -0.136 0.000 2.515 88 A HA 0.787 5.108 4.320 0.002 0.000 0.298 88 A C -1.865 175.664 177.584 -0.091 0.000 1.059 88 A CA -0.745 51.218 52.037 -0.123 0.000 0.698 88 A CB 2.002 20.921 19.000 -0.135 0.000 1.289 88 A HN 0.940 nan 8.150 nan 0.000 0.404 89 L N 2.445 123.621 121.223 -0.078 0.000 2.265 89 L HA 0.717 5.058 4.340 0.002 0.000 0.288 89 L C -0.993 175.854 176.870 -0.039 0.000 1.058 89 L CA -0.001 54.805 54.840 -0.056 0.000 0.809 89 L CB 0.039 42.067 42.059 -0.052 0.000 1.179 89 L HN 0.589 nan 8.230 nan 0.000 0.429 90 L N 6.634 127.838 121.223 -0.033 0.000 2.319 90 L HA 0.625 4.966 4.340 0.002 0.000 0.267 90 L C -1.600 175.260 176.870 -0.018 0.000 1.011 90 L CA -1.536 53.289 54.840 -0.025 0.000 0.818 90 L CB 1.920 43.962 42.059 -0.029 0.000 1.316 90 L HN 0.425 nan 8.230 nan 0.000 0.432 91 P HA 0.170 nan 4.420 nan 0.000 0.251 91 P C 0.255 177.541 177.300 -0.024 0.000 1.223 91 P CA 0.353 63.446 63.100 -0.011 0.000 0.796 91 P CB 1.023 32.728 31.700 0.007 0.000 1.068 92 G N -2.101 106.687 108.800 -0.019 0.000 2.321 92 G HA2 0.373 4.334 3.960 0.002 0.000 0.298 92 G HA3 0.373 4.334 3.960 0.002 0.000 0.298 92 G C 0.019 174.916 174.900 -0.004 0.000 1.385 92 G CA 0.273 45.365 45.100 -0.012 0.000 0.856 92 G HN 0.141 nan 8.290 nan 0.000 0.584 93 G N -1.589 107.215 108.800 0.005 0.000 2.148 93 G HA2 0.089 4.050 3.960 0.002 0.000 0.254 93 G HA3 0.089 4.050 3.960 0.002 0.000 0.254 93 G C 1.472 176.374 174.900 0.004 0.000 0.981 93 G CA 1.562 46.667 45.100 0.009 0.000 0.670 93 G HN 2.081 nan 8.290 nan 0.000 0.528 94 G N -0.612 108.188 108.800 -0.001 0.000 2.464 94 G HA2 0.152 4.113 3.960 0.002 0.000 0.217 94 G HA3 0.152 4.113 3.960 0.002 0.000 0.217 94 G C 0.982 175.879 174.900 -0.006 0.000 1.138 94 G CA 0.903 45.997 45.100 -0.011 0.000 0.793 94 G HN 0.577 nan 8.290 nan 0.000 0.539 95 Q N 0.778 120.585 119.800 0.010 0.000 3.122 95 Q HA 0.606 4.947 4.340 0.002 0.000 0.360 95 Q C -0.261 175.747 176.000 0.014 0.000 1.300 95 Q CA -0.376 55.437 55.803 0.017 0.000 0.982 95 Q CB 0.637 29.398 28.738 0.038 0.000 1.534 95 Q HN 0.350 nan 8.270 nan 0.000 0.474 96 A N 0.011 122.833 122.820 0.004 0.000 2.604 96 A HA 0.219 4.540 4.320 0.002 0.000 0.295 96 A C 0.157 177.737 177.584 -0.006 0.000 1.067 96 A CA -0.624 51.420 52.037 0.011 0.000 0.683 96 A CB 1.240 20.256 19.000 0.027 0.000 1.281 96 A HN 0.381 nan 8.150 nan 0.000 0.407 97 Q N -0.650 119.151 119.800 0.001 0.000 2.197 97 Q HA -0.146 4.195 4.340 0.002 0.000 0.207 97 Q C -0.697 175.112 176.000 -0.319 0.000 0.984 97 Q CA 1.876 57.612 55.803 -0.111 0.000 0.869 97 Q CB -0.161 28.568 28.738 -0.015 0.000 0.906 97 Q HN 0.650 nan 8.270 nan 0.000 0.426 98 Y N -1.702 118.592 120.300 -0.009 0.000 2.512 98 Y HA 0.561 5.112 4.550 0.002 0.000 0.348 98 Y C -0.636 175.253 175.900 -0.020 0.000 0.990 98 Y CA -1.062 57.030 58.100 -0.013 0.000 1.033 98 Y CB 2.082 40.534 38.460 -0.012 0.000 1.259 98 Y HN -0.289 nan 8.280 nan 0.000 0.461 99 V N 1.644 121.626 119.914 0.113 0.000 2.932 99 V HA 0.495 4.616 4.120 0.002 0.000 0.307 99 V C -0.894 175.219 176.094 0.031 0.000 1.147 99 V CA -0.462 61.867 62.300 0.049 0.000 0.951 99 V CB 2.315 34.140 31.823 0.004 0.000 1.031 99 V HN 0.826 nan 8.190 nan 0.000 0.426 100 T N 5.433 119.997 114.554 0.017 0.000 2.794 100 T HA 0.630 4.981 4.350 0.002 0.000 0.296 100 T C -0.885 173.803 174.700 -0.019 0.000 0.949 100 T CA -0.063 62.038 62.100 0.001 0.000 1.101 100 T CB 0.332 69.201 68.868 0.002 0.000 0.905 100 T HN 0.758 nan 8.240 nan 0.000 0.516 101 V N 8.899 128.790 119.914 -0.037 0.000 2.569 101 V HA 0.376 4.497 4.120 0.002 0.000 0.301 101 V C -2.418 173.638 176.094 -0.063 0.000 1.044 101 V CA -2.072 60.193 62.300 -0.059 0.000 0.874 101 V CB 1.891 33.654 31.823 -0.100 0.000 1.002 101 V HN 0.737 nan 8.190 nan 0.000 0.424 102 P HA 0.060 nan 4.420 nan 0.000 0.263 102 P C 0.869 178.140 177.300 -0.048 0.000 1.195 102 P CA 0.110 63.194 63.100 -0.027 0.000 0.762 102 P CB 0.459 32.157 31.700 -0.004 0.000 0.799 103 E N 2.442 122.621 120.200 -0.035 0.000 2.338 103 E HA -0.126 4.225 4.350 0.002 0.000 0.197 103 E C 1.844 178.475 176.600 0.051 0.000 1.007 103 E CA 1.084 57.455 56.400 -0.048 0.000 0.849 103 E CB -0.877 28.854 29.700 0.052 0.000 0.774 103 E HN 0.517 nan 8.360 nan 0.000 0.506 104 G N 1.693 110.529 108.800 0.060 0.000 2.443 104 G HA2 -0.153 3.808 3.960 0.002 0.000 0.219 104 G HA3 -0.153 3.808 3.960 0.002 0.000 0.219 104 G C 1.456 176.391 174.900 0.060 0.000 1.131 104 G CA 0.420 45.569 45.100 0.083 0.000 0.775 104 G HN 0.236 nan 8.290 nan 0.000 0.547 105 L N 0.039 121.269 121.223 0.011 0.000 2.653 105 L HA 0.376 4.717 4.340 0.002 0.000 0.231 105 L C -0.021 176.816 176.870 -0.056 0.000 1.153 105 L CA -0.501 54.332 54.840 -0.011 0.000 0.933 105 L CB 0.118 42.164 42.059 -0.022 0.000 1.175 105 L HN 0.032 nan 8.230 nan 0.000 0.473 106 L N 1.153 122.327 121.223 -0.082 0.000 2.275 106 L HA 0.447 4.788 4.340 0.002 0.000 0.288 106 L C -0.190 176.664 176.870 -0.027 0.000 1.046 106 L CA 0.423 55.117 54.840 -0.244 0.000 0.805 106 L CB 1.317 42.976 42.059 -0.667 0.000 1.193 106 L HN 0.058 nan 8.230 nan 0.000 0.426 107 M N 6.548 126.127 119.600 -0.036 0.000 2.465 107 M HA 0.518 4.999 4.480 0.002 0.000 0.316 107 M C -2.390 174.030 176.300 0.200 0.000 1.121 107 M CA -1.733 53.654 55.300 0.145 0.000 0.934 107 M CB 2.323 34.964 32.600 0.068 0.000 1.692 107 M HN 0.333 nan 8.290 nan 0.000 0.444 108 P HA 0.265 nan 4.420 nan 0.000 0.278 108 P C -0.963 176.380 177.300 0.071 0.000 1.238 108 P CA -0.108 63.163 63.100 0.285 0.000 0.794 108 P CB 0.628 32.436 31.700 0.180 0.000 0.955 109 I N 3.906 124.495 120.570 0.031 0.000 2.441 109 I HA 0.159 4.330 4.170 0.002 0.000 0.287 109 I C -1.723 174.367 176.117 -0.046 0.000 1.049 109 I CA -2.070 59.200 61.300 -0.049 0.000 1.381 109 I CB 0.192 38.156 38.000 -0.059 0.000 1.409 109 I HN 0.181 nan 8.210 nan 0.000 0.523 110 P HA 0.035 nan 4.420 nan 0.000 0.267 110 P C -0.618 176.667 177.300 -0.026 0.000 1.200 110 P CA -0.175 62.901 63.100 -0.041 0.000 0.772 110 P CB 0.388 32.074 31.700 -0.023 0.000 0.855 111 E N 0.960 121.150 120.200 -0.017 0.000 2.376 111 E HA 0.263 4.614 4.350 0.002 0.000 0.266 111 E C 1.130 177.726 176.600 -0.007 0.000 1.009 111 E CA 0.835 57.227 56.400 -0.013 0.000 0.902 111 E CB -0.011 29.680 29.700 -0.016 0.000 0.972 111 E HN 0.778 nan 8.360 nan 0.000 0.439 112 G N 2.590 111.386 108.800 -0.006 0.000 2.279 112 G HA2 -0.245 3.716 3.960 0.002 0.000 0.223 112 G HA3 -0.245 3.716 3.960 0.002 0.000 0.223 112 G C -0.105 174.793 174.900 -0.003 0.000 1.015 112 G CA -0.476 44.623 45.100 -0.002 0.000 0.621 112 G HN 0.346 nan 8.290 nan 0.000 0.506 113 L N 2.631 123.847 121.223 -0.011 0.000 2.350 113 L HA 0.583 4.924 4.340 0.002 0.000 0.275 113 L C 1.101 177.953 176.870 -0.028 0.000 1.099 113 L CA 0.128 54.957 54.840 -0.019 0.000 0.808 113 L CB 1.194 43.229 42.059 -0.040 0.000 1.149 113 L HN 0.172 nan 8.230 nan 0.000 0.442 114 T N 3.207 117.746 114.554 -0.024 0.000 2.899 114 T HA 0.204 4.555 4.350 0.002 0.000 0.295 114 T C 1.765 176.436 174.700 -0.049 0.000 1.033 114 T CA -0.467 61.616 62.100 -0.029 0.000 1.084 114 T CB 0.535 69.391 68.868 -0.019 0.000 0.979 114 T HN 0.427 nan 8.240 nan 0.000 0.532 115 L N 1.455 122.642 121.223 -0.060 0.000 2.079 115 L HA -0.160 4.181 4.340 0.002 0.000 0.210 115 L C 2.873 179.702 176.870 -0.069 0.000 1.081 115 L CA 1.307 56.095 54.840 -0.086 0.000 0.752 115 L CB -0.968 41.025 42.059 -0.109 0.000 0.896 115 L HN 0.769 nan 8.230 nan 0.000 0.433 116 T N -1.098 113.429 114.554 -0.046 0.000 2.746 116 T HA -0.225 4.126 4.350 0.002 0.000 0.267 116 T C 1.890 176.575 174.700 -0.025 0.000 1.039 116 T CA 1.285 63.366 62.100 -0.031 0.000 1.142 116 T CB -0.165 68.690 68.868 -0.021 0.000 0.866 116 T HN 0.412 nan 8.240 nan 0.000 0.444 117 Q N 0.606 120.391 119.800 -0.026 0.000 2.079 117 Q HA 0.019 4.360 4.340 0.002 0.000 0.200 117 Q C 2.727 178.698 176.000 -0.048 0.000 0.974 117 Q CA 1.310 57.103 55.803 -0.016 0.000 0.840 117 Q CB -0.310 28.422 28.738 -0.009 0.000 0.898 117 Q HN 0.553 nan 8.270 nan 0.000 0.430 118 A N 1.076 123.845 122.820 -0.086 0.000 2.019 118 A HA -0.053 4.268 4.320 0.002 0.000 0.219 118 A C 2.229 179.746 177.584 -0.112 0.000 1.164 118 A CA 1.310 53.263 52.037 -0.140 0.000 0.644 118 A CB -0.536 18.378 19.000 -0.144 0.000 0.805 118 A HN 0.380 nan 8.150 nan 0.000 0.449 119 A N -0.484 122.295 122.820 -0.069 0.000 2.125 119 A HA 0.253 4.574 4.320 0.002 0.000 0.219 119 A C 2.175 179.754 177.584 -0.008 0.000 1.156 119 A CA 1.569 53.579 52.037 -0.044 0.000 0.671 119 A CB -0.552 18.430 19.000 -0.031 0.000 0.794 119 A HN 0.972 nan 8.150 nan 0.000 0.459 120 A N -0.630 122.199 122.820 0.015 0.000 2.178 120 A HA 0.271 4.592 4.320 0.002 0.000 0.211 120 A C 1.874 179.550 177.584 0.152 0.000 1.157 120 A CA 0.607 52.699 52.037 0.091 0.000 0.780 120 A CB -0.325 18.754 19.000 0.132 0.000 0.828 120 A HN 0.475 nan 8.150 nan 0.000 0.476 121 I N 0.054 120.638 120.570 0.023 0.000 2.206 121 I HA -0.072 4.099 4.170 0.002 0.000 0.239 121 I C -0.615 175.546 176.117 0.073 0.000 1.078 121 I CA 0.723 62.004 61.300 -0.032 0.000 1.367 121 I CB -1.244 36.488 38.000 -0.447 0.000 1.078 121 I HN 0.130 nan 8.210 nan 0.000 0.413 122 P HA -0.236 nan 4.420 nan 0.000 0.211 122 P C 1.454 178.726 177.300 -0.047 0.000 1.181 122 P CA 1.604 64.639 63.100 -0.109 0.000 0.929 122 P CB 0.020 31.661 31.700 -0.099 0.000 0.789 123 E N -0.404 119.800 120.200 0.005 0.000 2.077 123 E HA -0.162 4.189 4.350 0.002 0.000 0.193 123 E C 1.930 178.568 176.600 0.062 0.000 0.989 123 E CA 1.650 58.063 56.400 0.022 0.000 0.800 123 E CB -1.177 28.535 29.700 0.021 0.000 0.746 123 E HN 0.074 nan 8.360 nan 0.000 0.452 124 A N -0.196 122.693 122.820 0.114 0.000 1.858 124 A HA -0.146 4.175 4.320 0.002 0.000 0.216 124 A C 2.080 179.705 177.584 0.069 0.000 1.190 124 A CA 1.616 53.707 52.037 0.090 0.000 0.617 124 A CB -1.226 17.841 19.000 0.111 0.000 0.827 124 A HN 0.494 nan 8.150 nan 0.000 0.443 125 W N -0.234 121.093 121.300 0.044 0.000 2.453 125 W HA 0.114 4.775 4.660 0.002 0.000 0.289 125 W C 2.064 178.594 176.519 0.018 0.000 1.215 125 W CA 0.672 58.092 57.345 0.126 0.000 1.297 125 W CB -0.592 29.045 29.460 0.295 0.000 1.113 125 W HN 0.194 nan 8.180 nan 0.000 0.551 126 L N -0.435 120.761 121.223 -0.045 0.000 2.083 126 L HA -0.217 4.124 4.340 0.002 0.000 0.209 126 L C 2.314 179.254 176.870 0.116 0.000 1.083 126 L CA 1.544 56.317 54.840 -0.112 0.000 0.752 126 L CB -1.131 40.799 42.059 -0.216 0.000 0.899 126 L HN -0.052 nan 8.230 nan 0.000 0.433 127 T N -0.369 114.230 114.554 0.075 0.000 2.737 127 T HA -0.120 4.231 4.350 0.002 0.000 0.265 127 T C 2.041 176.742 174.700 0.003 0.000 1.038 127 T CA 1.190 63.315 62.100 0.042 0.000 1.144 127 T CB -0.243 68.642 68.868 0.028 0.000 0.866 127 T HN 0.428 nan 8.240 nan 0.000 0.434 128 A N 1.392 124.225 122.820 0.022 0.000 1.873 128 A HA -0.121 4.200 4.320 0.002 0.000 0.218 128 A C 2.035 179.696 177.584 0.128 0.000 1.193 128 A CA 1.770 53.805 52.037 -0.004 0.000 0.629 128 A CB -1.118 17.845 19.000 -0.063 0.000 0.826 128 A HN 0.481 nan 8.150 nan 0.000 0.447 129 F N 0.567 120.618 119.950 0.168 0.000 2.134 129 F HA -0.205 4.323 4.527 0.002 0.000 0.299 129 F C 2.487 178.415 175.800 0.213 0.000 1.097 129 F CA 2.257 60.435 58.000 0.297 0.000 1.264 129 F CB -0.529 38.747 39.000 0.460 0.000 1.001 129 F HN 0.446 nan 8.300 nan 0.000 0.479 130 Q N 0.520 120.373 119.800 0.089 0.000 2.002 130 Q HA -0.233 4.108 4.340 0.002 0.000 0.204 130 Q C 2.343 178.286 176.000 -0.095 0.000 0.988 130 Q CA 2.607 58.394 55.803 -0.027 0.000 0.843 130 Q CB -0.512 28.279 28.738 0.088 0.000 0.908 130 Q HN 0.568 nan 8.270 nan 0.000 0.420 131 L N 0.435 121.591 121.223 -0.111 0.000 2.042 131 L HA -0.247 4.094 4.340 0.002 0.000 0.210 131 L C 2.579 179.360 176.870 -0.148 0.000 1.076 131 L CA 1.007 55.746 54.840 -0.168 0.000 0.749 131 L CB -0.469 41.389 42.059 -0.335 0.000 0.893 131 L HN 0.331 nan 8.230 nan 0.000 0.432 132 L N -1.393 119.735 121.223 -0.158 0.000 1.973 132 L HA -0.212 4.129 4.340 0.002 0.000 0.208 132 L C 2.553 179.235 176.870 -0.313 0.000 1.073 132 L CA 1.469 56.173 54.840 -0.227 0.000 0.746 132 L CB -0.573 41.344 42.059 -0.236 0.000 0.891 132 L HN 0.251 nan 8.230 nan 0.000 0.433 133 H N -0.962 117.933 119.070 -0.292 0.000 2.287 133 H HA 0.001 4.558 4.556 0.002 0.000 0.309 133 H C 2.195 177.380 175.328 -0.239 0.000 1.059 133 H CA 1.107 56.969 56.048 -0.309 0.000 1.357 133 H CB -0.094 29.342 29.762 -0.544 0.000 1.409 133 H HN 0.053 nan 8.280 nan 0.000 0.515 134 L N -0.287 120.839 121.223 -0.162 0.000 2.005 134 L HA -0.144 4.197 4.340 0.002 0.000 0.207 134 L C 2.270 179.131 176.870 -0.015 0.000 1.072 134 L CA 0.931 55.729 54.840 -0.071 0.000 0.744 134 L CB -0.356 41.669 42.059 -0.056 0.000 0.895 134 L HN 0.155 nan 8.230 nan 0.000 0.433 135 V N -0.220 119.680 119.914 -0.023 0.000 2.302 135 V HA -0.077 4.044 4.120 0.002 0.000 0.243 135 V C 2.402 178.486 176.094 -0.016 0.000 1.036 135 V CA 1.931 64.228 62.300 -0.004 0.000 1.020 135 V CB -0.683 31.135 31.823 -0.008 0.000 0.657 135 V HN 0.527 nan 8.190 nan 0.000 0.453 136 G N -0.980 107.792 108.800 -0.046 0.000 2.603 136 G HA2 -0.070 3.891 3.960 0.002 0.000 0.214 136 G HA3 -0.070 3.891 3.960 0.002 0.000 0.214 136 G C 0.422 175.294 174.900 -0.046 0.000 1.140 136 G CA 0.346 45.423 45.100 -0.039 0.000 0.800 136 G HN 0.665 nan 8.290 nan 0.000 0.533 137 N N -0.576 118.086 118.700 -0.064 0.000 2.641 137 N HA -0.149 4.593 4.740 0.002 0.000 0.267 137 N C -0.435 175.027 175.510 -0.079 0.000 1.087 137 N CA -0.167 52.851 53.050 -0.052 0.000 0.731 137 N CB -0.911 37.568 38.487 -0.015 0.000 0.886 137 N HN 0.125 nan 8.380 nan 0.000 0.547 138 V N 1.038 120.850 119.914 -0.169 0.000 2.585 138 V HA 0.002 4.123 4.120 0.002 0.000 0.296 138 V C 0.715 176.744 176.094 -0.108 0.000 1.035 138 V CA 0.376 62.571 62.300 -0.175 0.000 1.084 138 V CB 1.096 32.732 31.823 -0.312 0.000 0.953 138 V HN 0.301 nan 8.190 nan 0.000 0.483 139 Q N 2.618 122.377 119.800 -0.069 0.000 2.301 139 Q HA 0.632 4.973 4.340 0.002 0.000 0.267 139 Q C -0.004 175.963 176.000 -0.054 0.000 1.035 139 Q CA -0.696 55.083 55.803 -0.041 0.000 0.856 139 Q CB 2.056 30.778 28.738 -0.026 0.000 1.337 139 Q HN 0.832 nan 8.270 nan 0.000 0.450 140 A N 0.227 123.024 122.820 -0.038 0.000 2.524 140 A HA 0.444 4.765 4.320 0.002 0.000 0.250 140 A C 1.132 178.671 177.584 -0.076 0.000 1.078 140 A CA 1.097 53.104 52.037 -0.050 0.000 0.761 140 A CB -0.580 18.402 19.000 -0.029 0.000 1.012 140 A HN 0.999 nan 8.150 nan 0.000 0.500 141 G N 2.144 110.871 108.800 -0.122 0.000 2.213 141 G HA2 -0.176 3.785 3.960 0.002 0.000 0.226 141 G HA3 -0.176 3.785 3.960 0.002 0.000 0.226 141 G C -0.013 174.709 174.900 -0.296 0.000 0.992 141 G CA 0.162 45.149 45.100 -0.188 0.000 0.632 141 G HN 0.778 nan 8.290 nan 0.000 0.511 142 D N 0.116 120.398 120.400 -0.197 0.000 2.399 142 D HA 0.391 5.032 4.640 0.002 0.000 0.241 142 D C -0.097 176.067 176.300 -0.227 0.000 1.133 142 D CA 0.397 54.306 54.000 -0.152 0.000 0.890 142 D CB 0.304 41.064 40.800 -0.067 0.000 1.201 142 D HN 0.224 nan 8.370 nan 0.000 0.432 143 Y N 0.467 120.782 120.300 0.026 0.000 2.404 143 Y HA 0.283 4.834 4.550 0.001 0.000 0.344 143 Y C 0.205 176.109 175.900 0.006 0.000 0.970 143 Y CA -0.609 57.514 58.100 0.038 0.000 1.180 143 Y CB 0.977 39.485 38.460 0.080 0.000 1.138 143 Y HN -0.055 nan 8.280 nan 0.000 0.510 144 V N 5.801 125.774 119.914 0.098 0.000 2.370 144 V HA 0.244 4.365 4.120 0.002 0.000 0.283 144 V C -0.508 175.583 176.094 -0.004 0.000 1.023 144 V CA -0.857 61.458 62.300 0.026 0.000 0.857 144 V CB 1.485 33.293 31.823 -0.026 0.000 0.985 144 V HN 0.458 nan 8.190 nan 0.000 0.443 145 L N 7.427 128.633 121.223 -0.029 0.000 2.255 145 L HA 0.565 4.906 4.340 0.002 0.000 0.289 145 L C -0.356 176.389 176.870 -0.207 0.000 1.046 145 L CA 0.289 55.057 54.840 -0.120 0.000 0.816 145 L CB 0.612 42.596 42.059 -0.124 0.000 1.197 145 L HN 0.523 nan 8.230 nan 0.000 0.427 146 I N 5.503 125.954 120.570 -0.198 0.000 2.330 146 I HA 0.274 4.445 4.170 0.002 0.000 0.286 146 I C -0.154 175.869 176.117 -0.156 0.000 1.025 146 I CA -0.719 60.499 61.300 -0.136 0.000 1.197 146 I CB 0.427 38.385 38.000 -0.071 0.000 1.358 146 I HN 0.485 nan 8.210 nan 0.000 0.467 147 H N 5.186 124.268 119.070 0.019 0.000 2.562 147 H HA 0.258 4.815 4.556 0.002 0.000 0.352 147 H C 0.899 176.207 175.328 -0.033 0.000 1.125 147 H CA 0.208 56.238 56.048 -0.030 0.000 1.379 147 H CB 1.455 31.175 29.762 -0.069 0.000 1.464 147 H HN 0.816 nan 8.280 nan 0.000 0.563 148 A N 1.773 124.654 122.820 0.102 0.000 2.745 148 A HA -0.201 4.120 4.320 0.002 0.000 0.296 148 A C 1.940 179.551 177.584 0.046 0.000 1.500 148 A CA 1.033 53.100 52.037 0.049 0.000 0.766 148 A CB -2.062 16.926 19.000 -0.020 0.000 1.030 148 A HN 0.959 nan 8.150 nan 0.000 0.489 149 G N -1.317 107.508 108.800 0.041 0.000 2.535 149 G HA2 0.197 4.158 3.960 0.002 0.000 0.218 149 G HA3 0.197 4.158 3.960 0.002 0.000 0.218 149 G C 0.702 175.601 174.900 -0.002 0.000 1.122 149 G CA 1.111 46.214 45.100 0.004 0.000 0.769 149 G HN 0.852 nan 8.290 nan 0.000 0.549 150 L N 2.201 123.435 121.223 0.018 0.000 3.048 150 L HA 0.345 4.686 4.340 0.002 0.000 0.234 150 L C 0.455 177.340 176.870 0.026 0.000 1.318 150 L CA -0.394 54.457 54.840 0.019 0.000 1.109 150 L CB 0.575 42.648 42.059 0.024 0.000 1.480 150 L HN 0.186 nan 8.230 nan 0.000 0.495 151 S N -2.613 113.099 115.700 0.019 0.000 2.715 151 S HA 0.638 5.109 4.470 0.002 0.000 0.307 151 S C 1.236 175.848 174.600 0.020 0.000 1.119 151 S CA -0.192 58.023 58.200 0.024 0.000 0.937 151 S CB 1.355 64.567 63.200 0.021 0.000 1.150 151 S HN 0.195 nan 8.310 nan 0.000 0.521 152 G N 0.539 109.358 108.800 0.033 0.000 2.529 152 G HA2 -0.189 3.772 3.960 0.002 0.000 0.219 152 G HA3 -0.189 3.772 3.960 0.002 0.000 0.219 152 G C 1.174 176.063 174.900 -0.018 0.000 1.177 152 G CA 1.331 46.452 45.100 0.035 0.000 0.773 152 G HN 0.676 nan 8.290 nan 0.000 0.573 153 V N 1.474 121.391 119.914 0.006 0.000 2.427 153 V HA -0.015 4.106 4.120 0.002 0.000 0.248 153 V C 3.112 179.157 176.094 -0.081 0.000 1.051 153 V CA 1.892 64.181 62.300 -0.018 0.000 1.048 153 V CB -1.034 30.867 31.823 0.130 0.000 0.666 153 V HN 0.473 nan 8.190 nan 0.000 0.456 154 G N 0.919 109.702 108.800 -0.029 0.000 2.511 154 G HA2 -0.309 3.652 3.960 0.002 0.000 0.216 154 G HA3 -0.309 3.652 3.960 0.002 0.000 0.216 154 G C 1.771 176.599 174.900 -0.120 0.000 1.218 154 G CA 1.818 46.890 45.100 -0.046 0.000 0.788 154 G HN 0.553 nan 8.290 nan 0.000 0.560 155 T N -0.439 114.052 114.554 -0.106 0.000 2.897 155 T HA 0.138 4.489 4.350 0.002 0.000 0.271 155 T C 2.373 176.905 174.700 -0.281 0.000 1.084 155 T CA 1.784 63.819 62.100 -0.109 0.000 1.123 155 T CB -0.221 68.641 68.868 -0.010 0.000 0.865 155 T HN 0.390 nan 8.240 nan 0.000 0.496 156 A N 1.562 124.037 122.820 -0.577 0.000 1.878 156 A HA 0.588 4.909 4.320 0.002 0.000 0.213 156 A C 2.818 179.954 177.584 -0.746 0.000 1.192 156 A CA 1.173 52.394 52.037 -1.360 0.000 0.619 156 A CB -1.274 16.607 19.000 -1.865 0.000 0.837 156 A HN 0.656 nan 8.150 nan 0.000 0.446 157 A N 0.303 122.889 122.820 -0.390 0.000 1.908 157 A HA -0.121 4.200 4.320 0.002 0.000 0.218 157 A C 2.092 179.589 177.584 -0.145 0.000 1.181 157 A CA 1.570 53.488 52.037 -0.197 0.000 0.627 157 A CB -0.693 18.232 19.000 -0.126 0.000 0.818 157 A HN 0.494 nan 8.150 nan 0.000 0.445 158 I N -0.538 119.945 120.570 -0.144 0.000 2.163 158 I HA -0.359 3.812 4.170 0.002 0.000 0.243 158 I C 2.840 178.914 176.117 -0.071 0.000 1.085 158 I CA 1.839 63.082 61.300 -0.096 0.000 1.347 158 I CB -0.470 37.481 38.000 -0.082 0.000 1.044 158 I HN 0.485 nan 8.210 nan 0.000 0.408 159 Q N 0.302 120.054 119.800 -0.080 0.000 2.083 159 Q HA -0.120 4.221 4.340 0.002 0.000 0.198 159 Q C 2.417 178.439 176.000 0.036 0.000 0.969 159 Q CA 1.186 56.992 55.803 0.005 0.000 0.838 159 Q CB -0.076 28.730 28.738 0.113 0.000 0.900 159 Q HN 0.514 nan 8.270 nan 0.000 0.436 160 L N 0.223 121.474 121.223 0.046 0.000 2.046 160 L HA -0.168 4.173 4.340 0.002 0.000 0.208 160 L C 2.415 179.331 176.870 0.077 0.000 1.077 160 L CA 1.185 56.108 54.840 0.138 0.000 0.747 160 L CB -0.675 41.532 42.059 0.247 0.000 0.896 160 L HN 0.262 nan 8.230 nan 0.000 0.432 161 T N -0.938 113.618 114.554 0.003 0.000 2.699 161 T HA -0.257 4.094 4.350 0.002 0.000 0.268 161 T C 2.046 176.729 174.700 -0.029 0.000 1.036 161 T CA 1.448 63.526 62.100 -0.037 0.000 1.147 161 T CB -0.205 68.627 68.868 -0.059 0.000 0.862 161 T HN 0.109 nan 8.240 nan 0.000 0.446 162 R N 0.741 121.229 120.500 -0.021 0.000 2.090 162 R HA 0.216 4.557 4.340 0.002 0.000 0.228 162 R C 2.287 178.574 176.300 -0.022 0.000 1.110 162 R CA 1.188 57.275 56.100 -0.023 0.000 0.973 162 R CB -0.597 29.692 30.300 -0.018 0.000 0.869 162 R HN 0.423 nan 8.270 nan 0.000 0.440 163 M N -0.897 118.693 119.600 -0.017 0.000 2.229 163 M HA -0.010 4.471 4.480 0.002 0.000 0.264 163 M C 1.520 177.814 176.300 -0.011 0.000 1.063 163 M CA 1.758 57.031 55.300 -0.046 0.000 1.114 163 M CB 0.040 32.584 32.600 -0.093 0.000 1.387 163 M HN 0.205 nan 8.290 nan 0.000 0.420 164 A N -0.206 122.635 122.820 0.034 0.000 2.239 164 A HA 0.256 4.577 4.320 0.002 0.000 0.209 164 A C 1.509 179.095 177.584 0.003 0.000 1.171 164 A CA 0.816 52.888 52.037 0.058 0.000 0.768 164 A CB -1.087 17.931 19.000 0.031 0.000 0.790 164 A HN 0.779 nan 8.150 nan 0.000 0.478 165 G N -2.205 106.583 108.800 -0.019 0.000 2.160 165 G HA2 0.121 4.082 3.960 0.002 0.000 0.244 165 G HA3 0.121 4.082 3.960 0.002 0.000 0.244 165 G C 0.274 175.138 174.900 -0.061 0.000 1.022 165 G CA 0.459 45.539 45.100 -0.034 0.000 0.741 165 G HN 1.574 nan 8.290 nan 0.000 0.508 166 A N -0.733 122.046 122.820 -0.068 0.000 2.288 166 A HA 0.887 5.208 4.320 0.002 0.000 0.328 166 A C 0.126 177.656 177.584 -0.090 0.000 1.123 166 A CA -0.783 51.194 52.037 -0.100 0.000 0.861 166 A CB 1.003 19.945 19.000 -0.096 0.000 1.272 166 A HN 0.733 nan 8.150 nan 0.000 0.490 167 I N 2.151 122.651 120.570 -0.116 0.000 2.328 167 I HA 0.308 4.479 4.170 0.002 0.000 0.287 167 I C -2.287 173.822 176.117 -0.013 0.000 1.012 167 I CA -1.914 59.358 61.300 -0.046 0.000 1.195 167 I CB 1.779 39.765 38.000 -0.024 0.000 1.350 167 I HN 0.366 nan 8.210 nan 0.000 0.464 168 P HA 0.346 nan 4.420 nan 0.000 0.293 168 P C -1.010 176.204 177.300 -0.143 0.000 1.300 168 P CA -0.293 62.761 63.100 -0.076 0.000 0.792 168 P CB 1.089 32.741 31.700 -0.080 0.000 0.925 169 L N 3.785 124.912 121.223 -0.160 0.000 2.307 169 L HA 0.565 4.906 4.340 0.002 0.000 0.284 169 L C 0.127 176.858 176.870 -0.233 0.000 1.023 169 L CA -1.161 53.509 54.840 -0.284 0.000 0.810 169 L CB 1.968 43.886 42.059 -0.234 0.000 1.231 169 L HN 0.079 nan 8.230 nan 0.000 0.423 170 V N 1.195 120.930 119.914 -0.298 0.000 2.667 170 V HA 0.596 4.717 4.120 0.002 0.000 0.308 170 V C 0.160 176.187 176.094 -0.112 0.000 1.048 170 V CA -0.484 61.709 62.300 -0.178 0.000 0.928 170 V CB 2.231 33.965 31.823 -0.149 0.000 1.004 170 V HN 0.886 nan 8.190 nan 0.000 0.444 171 T N 1.035 115.605 114.554 0.027 0.000 2.841 171 T HA 0.898 5.249 4.350 0.002 0.000 0.285 171 T C -0.566 174.271 174.700 0.229 0.000 0.991 171 T CA -0.195 62.019 62.100 0.190 0.000 0.966 171 T CB 1.678 70.710 68.868 0.274 0.000 0.962 171 T HN 1.200 nan 8.240 nan 0.000 0.438 172 A N 1.799 124.773 122.820 0.258 0.000 2.552 172 A HA 0.939 5.260 4.320 0.002 0.000 0.288 172 A C 0.530 178.219 177.584 0.176 0.000 1.193 172 A CA -0.671 51.517 52.037 0.251 0.000 0.713 172 A CB 0.994 20.057 19.000 0.105 0.000 1.305 172 A HN 1.341 nan 8.150 nan 0.000 0.424 173 G N -0.370 108.458 108.800 0.046 0.000 3.936 173 G HA2 0.483 4.444 3.960 0.002 0.000 0.296 173 G HA3 0.483 4.444 3.960 0.002 0.000 0.296 173 G C -0.070 174.715 174.900 -0.192 0.000 1.121 173 G CA 0.806 45.695 45.100 -0.352 0.000 0.899 173 G HN 1.439 nan 8.290 nan 0.000 0.542 174 S N -1.002 114.638 115.700 -0.099 0.000 2.560 174 S HA 0.230 4.701 4.470 0.002 0.000 0.283 174 S C 0.383 174.964 174.600 -0.032 0.000 1.141 174 S CA -0.468 57.696 58.200 -0.061 0.000 0.902 174 S CB 1.449 64.626 63.200 -0.038 0.000 1.104 174 S HN -0.028 nan 8.310 nan 0.000 0.454 175 Q N 2.769 122.553 119.800 -0.025 0.000 2.084 175 Q HA -0.097 4.244 4.340 0.002 0.000 0.202 175 Q C 1.804 177.801 176.000 -0.005 0.000 0.978 175 Q CA 1.739 57.535 55.803 -0.011 0.000 0.844 175 Q CB -0.343 28.391 28.738 -0.006 0.000 0.898 175 Q HN 0.826 nan 8.270 nan 0.000 0.426 176 K N 0.841 121.239 120.400 -0.004 0.000 2.063 176 K HA -0.176 4.145 4.320 0.002 0.000 0.208 176 K C 1.903 178.506 176.600 0.005 0.000 1.048 176 K CA 1.422 57.711 56.287 0.003 0.000 0.928 176 K CB 0.123 32.627 32.500 0.006 0.000 0.713 176 K HN 0.044 nan 8.250 nan 0.000 0.442 177 K N 0.437 120.839 120.400 0.002 0.000 2.001 177 K HA -0.083 4.238 4.320 0.002 0.000 0.208 177 K C 2.178 178.778 176.600 0.001 0.000 1.048 177 K CA 1.388 57.679 56.287 0.008 0.000 0.932 177 K CB -0.205 32.302 32.500 0.012 0.000 0.715 177 K HN 0.115 nan 8.250 nan 0.000 0.437 178 L N 1.480 122.699 121.223 -0.005 0.000 2.081 178 L HA -0.289 4.052 4.340 0.002 0.000 0.212 178 L C 2.563 179.420 176.870 -0.023 0.000 1.080 178 L CA 1.474 56.301 54.840 -0.021 0.000 0.754 178 L CB -0.452 41.595 42.059 -0.021 0.000 0.893 178 L HN 0.285 nan 8.230 nan 0.000 0.433 179 Q N -1.182 118.612 119.800 -0.010 0.000 2.124 179 Q HA -0.258 4.083 4.340 0.002 0.000 0.202 179 Q C 2.189 178.188 176.000 -0.002 0.000 0.977 179 Q CA 1.709 57.509 55.803 -0.005 0.000 0.850 179 Q CB -0.178 28.562 28.738 0.002 0.000 0.901 179 Q HN 0.368 nan 8.270 nan 0.000 0.429 180 M N 0.367 119.968 119.600 0.003 0.000 2.175 180 M HA -0.029 4.452 4.480 0.002 0.000 0.264 180 M C 1.900 178.200 176.300 0.001 0.000 1.063 180 M CA 1.601 56.907 55.300 0.009 0.000 1.119 180 M CB -0.361 32.251 32.600 0.020 0.000 1.377 180 M HN 0.139 nan 8.290 nan 0.000 0.415 181 A N -0.363 122.449 122.820 -0.013 0.000 1.908 181 A HA -0.232 4.089 4.320 0.002 0.000 0.218 181 A C 2.166 179.727 177.584 -0.038 0.000 1.181 181 A CA 2.070 54.088 52.037 -0.031 0.000 0.627 181 A CB -1.007 17.962 19.000 -0.052 0.000 0.818 181 A HN 0.691 nan 8.150 nan 0.000 0.445 182 E N 0.002 120.180 120.200 -0.037 0.000 2.058 182 E HA -0.229 4.122 4.350 0.002 0.000 0.194 182 E C 1.901 178.493 176.600 -0.014 0.000 0.997 182 E CA 1.510 57.890 56.400 -0.033 0.000 0.801 182 E CB -0.131 29.555 29.700 -0.024 0.000 0.746 182 E HN 0.605 nan 8.360 nan 0.000 0.450 183 K N 0.068 120.466 120.400 -0.003 0.000 2.209 183 K HA -0.104 4.217 4.320 0.002 0.000 0.204 183 K C 2.009 178.616 176.600 0.011 0.000 1.048 183 K CA 0.735 57.026 56.287 0.007 0.000 0.940 183 K CB -0.048 32.460 32.500 0.014 0.000 0.729 183 K HN 0.262 nan 8.250 nan 0.000 0.451 184 L N -0.238 120.989 121.223 0.007 0.000 2.599 184 L HA 0.042 4.383 4.340 0.002 0.000 0.230 184 L C 0.997 177.866 176.870 -0.001 0.000 1.141 184 L CA 0.397 55.245 54.840 0.012 0.000 0.877 184 L CB 0.032 42.097 42.059 0.010 0.000 1.009 184 L HN 0.417 nan 8.230 nan 0.000 0.447 185 G N -0.221 108.572 108.800 -0.010 0.000 2.135 185 G HA2 -0.180 3.781 3.960 0.002 0.000 0.183 185 G HA3 -0.180 3.781 3.960 0.002 0.000 0.183 185 G C 0.277 175.157 174.900 -0.033 0.000 1.004 185 G CA -0.225 44.866 45.100 -0.015 0.000 0.677 185 G HN 0.414 nan 8.290 nan 0.000 0.512 186 A N 0.193 122.981 122.820 -0.054 0.000 2.492 186 A HA 0.766 5.087 4.320 0.002 0.000 0.254 186 A C 1.663 179.186 177.584 -0.102 0.000 1.091 186 A CA 1.085 53.064 52.037 -0.097 0.000 0.768 186 A CB 0.554 19.478 19.000 -0.126 0.000 1.028 186 A HN 1.784 nan 8.150 nan 0.000 0.498 187 A N 2.558 125.308 122.820 -0.117 0.000 1.969 187 A HA 0.420 4.741 4.320 0.002 0.000 0.218 187 A C 1.229 178.691 177.584 -0.203 0.000 1.169 187 A CA 1.746 53.742 52.037 -0.068 0.000 0.635 187 A CB -0.233 18.779 19.000 0.019 0.000 0.810 187 A HN 2.179 nan 8.150 nan 0.000 0.445 188 A N -2.246 120.298 122.820 -0.459 0.000 2.594 188 A HA 0.634 4.955 4.320 0.002 0.000 0.295 188 A C -0.182 176.975 177.584 -0.712 0.000 1.071 188 A CA 0.030 51.700 52.037 -0.612 0.000 0.685 188 A CB 0.811 19.194 19.000 -1.029 0.000 1.285 188 A HN 1.186 nan 8.150 nan 0.000 0.405 189 G N -0.043 108.344 108.800 -0.688 0.000 2.617 189 G HA2 0.671 4.632 3.960 0.002 0.000 0.306 189 G HA3 0.671 4.632 3.960 0.002 0.000 0.306 189 G C -1.258 173.327 174.900 -0.526 0.000 1.360 189 G CA -0.457 44.306 45.100 -0.562 0.000 0.983 189 G HN 0.506 nan 8.290 nan 0.000 0.496 190 F N 1.204 121.168 119.950 0.024 0.000 2.529 190 F HA 0.385 4.913 4.527 0.002 0.000 0.320 190 F C 0.152 176.002 175.800 0.083 0.000 1.118 190 F CA -1.322 56.717 58.000 0.064 0.000 0.915 190 F CB 2.574 41.642 39.000 0.113 0.000 1.161 190 F HN 0.283 nan 8.300 nan 0.000 0.445 191 N N 2.913 121.752 118.700 0.232 0.000 2.469 191 N HA 0.026 4.767 4.740 0.002 0.000 0.239 191 N C 0.570 176.125 175.510 0.076 0.000 1.053 191 N CA -0.342 52.754 53.050 0.078 0.000 0.937 191 N CB 0.360 38.848 38.487 0.001 0.000 1.163 191 N HN 0.657 nan 8.380 nan 0.000 0.509 192 Y N 2.838 123.229 120.300 0.152 0.000 2.333 192 Y HA 0.009 4.560 4.550 0.002 0.000 0.290 192 Y C 1.286 177.245 175.900 0.098 0.000 1.144 192 Y CA 1.105 59.294 58.100 0.148 0.000 1.228 192 Y CB -0.127 38.438 38.460 0.174 0.000 0.985 192 Y HN 0.295 nan 8.280 nan 0.000 0.542 193 K N 0.349 120.539 120.400 -0.350 0.000 2.366 193 K HA -0.009 4.312 4.320 0.002 0.000 0.198 193 K C 1.596 178.156 176.600 -0.065 0.000 1.044 193 K CA 0.803 56.979 56.287 -0.184 0.000 0.973 193 K CB 0.052 32.366 32.500 -0.310 0.000 0.767 193 K HN 0.279 nan 8.250 nan 0.000 0.475 194 K N 0.926 121.297 120.400 -0.048 0.000 2.313 194 K HA 0.052 4.373 4.320 0.002 0.000 0.197 194 K C 0.573 177.178 176.600 0.008 0.000 1.061 194 K CA 0.652 56.931 56.287 -0.014 0.000 0.980 194 K CB 0.645 33.140 32.500 -0.009 0.000 0.888 194 K HN 0.366 nan 8.250 nan 0.000 0.502 195 E N 0.232 120.451 120.200 0.032 0.000 2.449 195 E HA 0.223 4.574 4.350 0.002 0.000 0.278 195 E C -1.525 175.081 176.600 0.009 0.000 0.992 195 E CA -0.866 55.540 56.400 0.010 0.000 0.807 195 E CB 1.129 30.834 29.700 0.009 0.000 1.350 195 E HN -0.274 nan 8.360 nan 0.000 0.462 196 D N 0.997 121.348 120.400 -0.082 0.000 2.339 196 D HA 0.095 4.736 4.640 0.002 0.000 0.241 196 D C 0.418 176.565 176.300 -0.256 0.000 1.183 196 D CA -0.686 53.205 54.000 -0.182 0.000 0.859 196 D CB 0.358 41.015 40.800 -0.237 0.000 1.067 196 D HN 0.535 nan 8.370 nan 0.000 0.484 197 F N 2.494 122.315 119.950 -0.215 0.000 2.293 197 F HA -0.025 4.503 4.527 0.002 0.000 0.300 197 F C 2.047 177.662 175.800 -0.309 0.000 1.086 197 F CA 0.458 58.285 58.000 -0.288 0.000 1.375 197 F CB -0.567 38.417 39.000 -0.026 0.000 1.045 197 F HN 0.297 nan 8.300 nan 0.000 0.516 198 S N 0.251 115.385 115.700 -0.943 0.000 2.368 198 S HA -0.163 4.308 4.470 0.002 0.000 0.225 198 S C 1.990 176.370 174.600 -0.366 0.000 1.030 198 S CA 1.527 59.342 58.200 -0.642 0.000 0.999 198 S CB -0.340 62.441 63.200 -0.699 0.000 0.844 198 S HN 0.483 nan 8.310 nan 0.000 0.459 199 E N 1.157 121.144 120.200 -0.355 0.000 2.158 199 E HA 0.125 4.476 4.350 0.002 0.000 0.191 199 E C 2.236 178.679 176.600 -0.262 0.000 0.982 199 E CA 0.942 57.189 56.400 -0.254 0.000 0.823 199 E CB -0.690 28.881 29.700 -0.214 0.000 0.766 199 E HN 0.572 nan 8.360 nan 0.000 0.468 200 A N 0.868 123.433 122.820 -0.425 0.000 1.897 200 A HA -0.112 4.209 4.320 0.002 0.000 0.215 200 A C 2.420 179.748 177.584 -0.426 0.000 1.181 200 A CA 1.861 53.522 52.037 -0.627 0.000 0.620 200 A CB -0.846 17.260 19.000 -1.489 0.000 0.821 200 A HN 0.224 nan 8.150 nan 0.000 0.443 201 T N 0.641 114.991 114.554 -0.341 0.000 2.708 201 T HA -0.111 4.240 4.350 0.002 0.000 0.266 201 T C 1.842 176.564 174.700 0.036 0.000 1.037 201 T CA 1.528 63.652 62.100 0.040 0.000 1.146 201 T CB -0.418 68.512 68.868 0.104 0.000 0.865 201 T HN 0.337 nan 8.240 nan 0.000 0.435 202 L N 0.670 121.860 121.223 -0.055 0.000 2.046 202 L HA -0.128 4.213 4.340 0.002 0.000 0.208 202 L C 2.711 179.558 176.870 -0.038 0.000 1.077 202 L CA 1.461 56.266 54.840 -0.058 0.000 0.747 202 L CB -0.455 41.553 42.059 -0.085 0.000 0.896 202 L HN 0.235 nan 8.230 nan 0.000 0.432 203 K N -0.064 120.318 120.400 -0.030 0.000 2.032 203 K HA -0.267 4.054 4.320 0.002 0.000 0.209 203 K C 2.179 178.800 176.600 0.035 0.000 1.048 203 K CA 1.833 58.115 56.287 -0.008 0.000 0.927 203 K CB -0.283 32.214 32.500 -0.006 0.000 0.712 203 K HN 0.093 nan 8.250 nan 0.000 0.441 204 F N 1.582 121.520 119.950 -0.020 0.000 2.134 204 F HA -0.164 4.365 4.527 0.002 0.000 0.299 204 F C 2.006 177.727 175.800 -0.132 0.000 1.097 204 F CA 1.957 59.959 58.000 0.003 0.000 1.264 204 F CB -0.319 38.759 39.000 0.130 0.000 1.001 204 F HN 0.153 nan 8.300 nan 0.000 0.479 205 T N -2.250 112.276 114.554 -0.048 0.000 3.272 205 T HA 0.073 4.424 4.350 0.002 0.000 0.250 205 T C 0.504 175.061 174.700 -0.239 0.000 1.082 205 T CA -0.148 61.734 62.100 -0.362 0.000 0.968 205 T CB -0.358 68.264 68.868 -0.410 0.000 1.015 205 T HN 0.188 nan 8.240 nan 0.000 0.563 206 K N 0.543 120.847 120.400 -0.160 0.000 3.071 206 K HA -0.218 4.103 4.320 0.002 0.000 0.265 206 K C 1.263 177.816 176.600 -0.079 0.000 1.060 206 K CA 0.815 57.036 56.287 -0.109 0.000 0.767 206 K CB -2.414 30.025 32.500 -0.101 0.000 1.241 206 K HN 1.104 nan 8.250 nan 0.000 0.486 207 G N -1.549 107.206 108.800 -0.075 0.000 2.205 207 G HA2 -0.388 3.573 3.960 0.002 0.000 0.261 207 G HA3 -0.388 3.573 3.960 0.002 0.000 0.261 207 G C 1.089 175.959 174.900 -0.050 0.000 0.980 207 G CA 0.937 46.004 45.100 -0.055 0.000 0.632 207 G HN 0.860 nan 8.290 nan 0.000 0.533 208 A N -0.063 122.716 122.820 -0.068 0.000 1.897 208 A HA 0.567 4.888 4.320 0.002 0.000 0.215 208 A C 2.332 179.891 177.584 -0.041 0.000 1.181 208 A CA 2.294 54.303 52.037 -0.047 0.000 0.620 208 A CB -0.470 18.505 19.000 -0.041 0.000 0.821 208 A HN 2.683 nan 8.150 nan 0.000 0.443 209 G N -1.936 106.823 108.800 -0.068 0.000 2.663 209 G HA2 0.196 4.157 3.960 0.002 0.000 0.686 209 G HA3 0.196 4.157 3.960 0.002 0.000 0.686 209 G C -0.195 174.701 174.900 -0.006 0.000 1.288 209 G CA -0.318 44.758 45.100 -0.040 0.000 0.836 209 G HN 1.662 nan 8.290 nan 0.000 0.584 210 V N -1.294 118.635 119.914 0.025 0.000 2.583 210 V HA 0.506 4.627 4.120 0.002 0.000 0.287 210 V C 1.217 177.364 176.094 0.089 0.000 1.051 210 V CA 0.405 62.760 62.300 0.092 0.000 1.010 210 V CB 1.331 33.197 31.823 0.072 0.000 0.988 210 V HN 0.769 nan 8.190 nan 0.000 0.478 211 N N 2.464 121.244 118.700 0.134 0.000 2.416 211 N HA 0.238 4.979 4.740 0.002 0.000 0.177 211 N C -0.126 175.424 175.510 0.068 0.000 1.036 211 N CA 0.377 53.483 53.050 0.092 0.000 0.901 211 N CB 0.185 38.729 38.487 0.094 0.000 0.976 211 N HN 0.640 nan 8.380 nan 0.000 0.444 212 L N 0.522 121.784 121.223 0.066 0.000 2.482 212 L HA 0.528 4.869 4.340 0.002 0.000 0.263 212 L C -1.880 175.028 176.870 0.062 0.000 0.957 212 L CA -0.697 54.180 54.840 0.061 0.000 0.836 212 L CB 1.836 43.910 42.059 0.025 0.000 1.324 212 L HN -0.100 nan 8.230 nan 0.000 0.406 213 I N 5.448 126.088 120.570 0.116 0.000 2.466 213 I HA 0.367 4.538 4.170 0.002 0.000 0.289 213 I C -0.698 175.560 176.117 0.235 0.000 1.026 213 I CA -0.594 60.788 61.300 0.138 0.000 1.078 213 I CB 1.946 40.026 38.000 0.133 0.000 1.249 213 I HN 0.421 nan 8.210 nan 0.000 0.429 214 L N 5.175 126.503 121.223 0.176 0.000 2.475 214 L HA 0.278 4.619 4.340 0.002 0.000 0.253 214 L C -0.382 176.763 176.870 0.459 0.000 1.137 214 L CA -0.332 54.677 54.840 0.281 0.000 1.058 214 L CB -0.014 42.135 42.059 0.149 0.000 1.382 214 L HN 0.544 nan 8.230 nan 0.000 0.416 215 D N 1.825 122.537 120.400 0.521 0.000 2.339 215 D HA 0.132 4.773 4.640 0.002 0.000 0.241 215 D C 0.655 177.008 176.300 0.088 0.000 1.183 215 D CA -0.441 53.834 54.000 0.458 0.000 0.859 215 D CB 1.110 42.314 40.800 0.674 0.000 1.067 215 D HN 0.555 nan 8.370 nan 0.000 0.484 216 C N 3.982 123.174 119.300 -0.180 0.000 3.115 216 C HA 0.441 4.902 4.460 0.002 0.000 0.277 216 C C 1.228 175.993 174.990 -0.374 0.000 1.460 216 C CA -0.605 58.084 59.018 -0.548 0.000 1.789 216 C CB -0.979 26.226 27.740 -0.891 0.000 2.674 216 C HN 0.561 nan 8.230 nan 0.000 0.582 217 I N 1.214 121.571 120.570 -0.354 0.000 2.947 217 I HA 0.358 4.529 4.170 0.002 0.000 0.263 217 I C 2.130 178.084 176.117 -0.271 0.000 1.130 217 I CA 1.882 62.886 61.300 -0.493 0.000 1.448 217 I CB -1.496 35.805 38.000 -1.166 0.000 1.222 217 I HN 0.559 nan 8.210 nan 0.000 0.453 218 G N 1.218 109.956 108.800 -0.102 0.000 2.866 218 G HA2 -0.303 3.658 3.960 0.002 0.000 0.274 218 G HA3 -0.303 3.658 3.960 0.002 0.000 0.274 218 G C 1.174 176.185 174.900 0.185 0.000 1.413 218 G CA 0.555 45.683 45.100 0.047 0.000 0.997 218 G HN 0.494 nan 8.290 nan 0.000 0.559 219 G N 0.708 109.587 108.800 0.132 0.000 2.511 219 G HA2 0.030 3.991 3.960 0.002 0.000 0.216 219 G HA3 0.030 3.991 3.960 0.002 0.000 0.216 219 G C 2.289 177.401 174.900 0.354 0.000 1.218 219 G CA 3.318 48.565 45.100 0.244 0.000 0.788 219 G HN 2.002 nan 8.290 nan 0.000 0.560 220 S N -1.089 114.744 115.700 0.222 0.000 2.500 220 S HA -0.018 4.453 4.470 0.002 0.000 0.239 220 S C 1.810 176.628 174.600 0.365 0.000 0.989 220 S CA 0.929 59.274 58.200 0.241 0.000 0.951 220 S CB -0.475 62.837 63.200 0.185 0.000 0.759 220 S HN 0.590 nan 8.310 nan 0.000 0.523 221 Y N 0.472 120.825 120.300 0.090 0.000 2.444 221 Y HA 0.194 4.745 4.550 0.002 0.000 0.249 221 Y C 2.007 178.041 175.900 0.223 0.000 1.134 221 Y CA -0.757 57.415 58.100 0.119 0.000 1.261 221 Y CB 0.094 38.533 38.460 -0.035 0.000 1.143 221 Y HN 0.461 nan 8.280 nan 0.000 0.523 222 W N 1.444 122.958 121.300 0.356 0.000 2.358 222 W HA -0.157 4.503 4.660 0.001 0.000 0.303 222 W C 0.914 177.586 176.519 0.256 0.000 1.208 222 W CA 1.392 58.998 57.345 0.435 0.000 1.274 222 W CB -0.663 29.029 29.460 0.386 0.000 1.138 222 W HN 0.131 nan 8.180 nan 0.000 0.515 223 E N 1.158 120.830 120.200 -0.880 0.000 2.047 223 E HA -0.183 4.168 4.350 0.002 0.000 0.191 223 E C 2.173 178.509 176.600 -0.440 0.000 0.987 223 E CA 1.627 57.441 56.400 -0.976 0.000 0.799 223 E CB -0.315 28.718 29.700 -1.111 0.000 0.752 223 E HN 0.344 nan 8.360 nan 0.000 0.449 224 K N 0.546 120.707 120.400 -0.398 0.000 2.211 224 K HA -0.054 4.267 4.320 0.002 0.000 0.203 224 K C 1.839 178.256 176.600 -0.305 0.000 1.050 224 K CA 0.614 56.597 56.287 -0.507 0.000 0.945 224 K CB 0.031 31.982 32.500 -0.915 0.000 0.732 224 K HN 0.026 nan 8.250 nan 0.000 0.451 225 N N 0.540 119.208 118.700 -0.053 0.000 2.135 225 N HA -0.099 4.642 4.740 0.002 0.000 0.186 225 N C 1.856 177.115 175.510 -0.419 0.000 1.027 225 N CA 0.995 53.957 53.050 -0.147 0.000 0.849 225 N CB -0.190 38.130 38.487 -0.278 0.000 1.002 225 N HN -0.071 nan 8.380 nan 0.000 0.425 226 V N 2.191 121.891 119.914 -0.357 0.000 2.407 226 V HA -0.168 3.953 4.120 0.002 0.000 0.248 226 V C 1.823 177.858 176.094 -0.098 0.000 1.055 226 V CA 1.246 63.429 62.300 -0.194 0.000 1.049 226 V CB -0.553 31.355 31.823 0.141 0.000 0.662 226 V HN 0.250 nan 8.190 nan 0.000 0.455 227 N N 0.855 119.479 118.700 -0.127 0.000 2.058 227 N HA -0.156 4.585 4.740 0.002 0.000 0.191 227 N C 1.831 177.282 175.510 -0.099 0.000 1.037 227 N CA 2.020 55.005 53.050 -0.108 0.000 0.848 227 N CB -0.788 37.592 38.487 -0.178 0.000 1.021 227 N HN 0.738 nan 8.380 nan 0.000 0.422 228 C N 0.146 119.366 119.300 -0.133 0.000 2.576 228 C HA 0.407 4.868 4.460 0.002 0.000 0.267 228 C C 0.949 175.901 174.990 -0.063 0.000 1.364 228 C CA -1.237 57.727 59.018 -0.091 0.000 1.723 228 C CB -1.759 25.936 27.740 -0.075 0.000 1.778 228 C HN 0.187 nan 8.230 nan 0.000 0.572 229 L N 2.239 123.409 121.223 -0.090 0.000 2.417 229 L HA 0.621 4.962 4.340 0.002 0.000 0.268 229 L C 0.546 177.400 176.870 -0.027 0.000 1.158 229 L CA 0.278 55.076 54.840 -0.071 0.000 0.819 229 L CB 0.481 42.471 42.059 -0.116 0.000 1.112 229 L HN 0.414 nan 8.230 nan 0.000 0.458 230 A N 4.750 127.566 122.820 -0.006 0.000 2.257 230 A HA 0.504 4.825 4.320 0.002 0.000 0.289 230 A C -0.350 177.224 177.584 -0.018 0.000 1.095 230 A CA -0.761 51.273 52.037 -0.005 0.000 0.836 230 A CB 0.104 19.117 19.000 0.023 0.000 1.111 230 A HN 0.766 nan 8.150 nan 0.000 0.497 231 L N 1.286 122.484 121.223 -0.042 0.000 2.559 231 L HA 0.055 4.396 4.340 0.002 0.000 0.274 231 L C -0.095 176.759 176.870 -0.028 0.000 1.205 231 L CA 0.480 55.279 54.840 -0.068 0.000 0.907 231 L CB -0.195 41.810 42.059 -0.091 0.000 1.153 231 L HN 0.806 nan 8.230 nan 0.000 0.490 232 D N 1.313 121.699 120.400 -0.023 0.000 2.945 232 D HA -0.136 4.505 4.640 0.002 0.000 0.225 232 D C 0.544 176.860 176.300 0.026 0.000 1.158 232 D CA 1.077 55.079 54.000 0.003 0.000 0.805 232 D CB -1.177 39.622 40.800 -0.002 0.000 1.098 232 D HN 0.796 nan 8.370 nan 0.000 0.426 233 G N -0.236 108.587 108.800 0.037 0.000 2.467 233 G HA2 0.426 4.387 3.960 0.002 0.000 0.257 233 G HA3 0.426 4.387 3.960 0.002 0.000 0.257 233 G C 0.210 175.168 174.900 0.097 0.000 1.227 233 G CA -0.546 44.589 45.100 0.059 0.000 0.835 233 G HN 0.005 nan 8.290 nan 0.000 0.556 234 R N -0.063 120.501 120.500 0.106 0.000 2.368 234 R HA 0.393 4.734 4.340 0.002 0.000 0.302 234 R C -1.060 175.391 176.300 0.252 0.000 1.002 234 R CA -0.579 55.610 56.100 0.148 0.000 0.929 234 R CB 1.427 31.784 30.300 0.094 0.000 1.073 234 R HN 0.568 nan 8.270 nan 0.000 0.464 235 W N 4.876 126.212 121.300 0.061 0.000 2.485 235 W HA 0.373 5.034 4.660 0.002 0.000 0.297 235 W C -1.460 175.114 176.519 0.092 0.000 0.999 235 W CA -1.182 56.219 57.345 0.093 0.000 1.512 235 W CB 0.918 30.447 29.460 0.114 0.000 1.322 235 W HN 0.240 nan 8.180 nan 0.000 0.419 236 V N 7.569 127.685 119.914 0.337 0.000 2.432 236 V HA 0.194 4.315 4.120 0.002 0.000 0.271 236 V C -0.137 176.090 176.094 0.221 0.000 1.046 236 V CA -0.555 61.852 62.300 0.178 0.000 0.945 236 V CB 0.888 32.778 31.823 0.112 0.000 0.992 236 V HN 0.325 nan 8.190 nan 0.000 0.471 237 L N 7.368 128.636 121.223 0.076 0.000 2.305 237 L HA 0.555 4.896 4.340 0.002 0.000 0.284 237 L C -0.308 176.665 176.870 0.172 0.000 1.013 237 L CA -0.050 54.822 54.840 0.052 0.000 0.819 237 L CB 1.133 43.076 42.059 -0.194 0.000 1.227 237 L HN 0.716 nan 8.230 nan 0.000 0.417 238 Y N 3.198 123.490 120.300 -0.014 0.000 2.954 238 Y HA 0.668 5.219 4.550 0.002 0.000 0.267 238 Y C 0.446 176.345 175.900 -0.002 0.000 1.093 238 Y CA -0.134 57.963 58.100 -0.006 0.000 1.257 238 Y CB -0.221 38.249 38.460 0.016 0.000 1.317 238 Y HN 0.425 nan 8.280 nan 0.000 0.587 239 G N 0.803 109.406 108.800 -0.328 0.000 2.553 239 G HA2 0.236 4.197 3.960 0.002 0.000 0.190 239 G HA3 0.236 4.197 3.960 0.002 0.000 0.190 239 G C 0.436 175.215 174.900 -0.201 0.000 1.217 239 G CA 0.226 45.114 45.100 -0.353 0.000 0.654 239 G HN 0.351 nan 8.290 nan 0.000 0.727 240 L N 0.386 121.498 121.223 -0.185 0.000 4.089 240 L HA -0.236 4.105 4.340 0.002 0.000 0.408 240 L C 2.047 178.836 176.870 -0.135 0.000 1.184 240 L CA 0.210 54.970 54.840 -0.134 0.000 0.947 240 L CB -1.885 40.112 42.059 -0.104 0.000 2.066 240 L HN 0.329 nan 8.230 nan 0.000 0.851 241 M N -0.137 119.356 119.600 -0.178 0.000 2.159 241 M HA -0.057 4.424 4.480 0.002 0.000 0.263 241 M C 1.661 177.872 176.300 -0.148 0.000 1.063 241 M CA 2.332 57.537 55.300 -0.158 0.000 1.110 241 M CB -0.175 32.311 32.600 -0.189 0.000 1.374 241 M HN 0.510 nan 8.290 nan 0.000 0.411 242 G N 0.202 108.885 108.800 -0.194 0.000 4.294 242 G HA2 0.496 4.457 3.960 0.002 0.000 0.301 242 G HA3 0.496 4.457 3.960 0.002 0.000 0.301 242 G C 0.246 175.104 174.900 -0.070 0.000 1.321 242 G CA 0.252 45.260 45.100 -0.153 0.000 1.190 242 G HN 0.599 nan 8.290 nan 0.000 0.600 243 G N -0.917 107.851 108.800 -0.052 0.000 2.217 243 G HA2 0.465 4.426 3.960 0.002 0.000 0.126 243 G HA3 0.465 4.426 3.960 0.002 0.000 0.126 243 G C 0.492 175.376 174.900 -0.026 0.000 1.293 243 G CA 0.698 45.792 45.100 -0.010 0.000 1.219 243 G HN 1.549 nan 8.290 nan 0.000 0.477 244 G N -0.838 107.956 108.800 -0.010 0.000 3.033 244 G HA2 0.092 4.053 3.960 0.002 0.000 0.208 244 G HA3 0.092 4.053 3.960 0.002 0.000 0.208 244 G C -0.393 174.484 174.900 -0.040 0.000 1.006 244 G CA 0.842 45.919 45.100 -0.037 0.000 0.808 244 G HN 0.933 nan 8.290 nan 0.000 0.499 245 D N 1.005 121.396 120.400 -0.016 0.000 2.193 245 D HA 0.680 5.321 4.640 0.002 0.000 0.249 245 D C 0.214 176.493 176.300 -0.036 0.000 1.034 245 D CA -0.187 53.794 54.000 -0.032 0.000 0.902 245 D CB 1.618 42.411 40.800 -0.012 0.000 1.182 245 D HN 0.093 nan 8.370 nan 0.000 0.436 246 I N 1.583 122.068 120.570 -0.142 0.000 2.693 246 I HA 0.364 4.535 4.170 0.002 0.000 0.303 246 I C 0.176 176.180 176.117 -0.187 0.000 1.025 246 I CA -0.747 60.355 61.300 -0.330 0.000 1.086 246 I CB 1.505 39.140 38.000 -0.608 0.000 1.268 246 I HN 0.561 nan 8.210 nan 0.000 0.440 247 N N 1.940 120.597 118.700 -0.071 0.000 2.581 247 N HA 0.399 5.140 4.740 0.002 0.000 0.274 247 N C -0.210 175.430 175.510 0.217 0.000 1.629 247 N CA -0.403 52.691 53.050 0.075 0.000 0.884 247 N CB 1.454 40.023 38.487 0.136 0.000 1.423 247 N HN 0.760 nan 8.380 nan 0.000 0.507 248 G N 1.191 110.085 108.800 0.155 0.000 2.561 248 G HA2 0.412 4.373 3.960 0.002 0.000 0.310 248 G HA3 0.412 4.373 3.960 0.002 0.000 0.310 248 G C -2.952 172.038 174.900 0.149 0.000 1.292 248 G CA -0.659 44.644 45.100 0.338 0.000 0.811 248 G HN 0.002 nan 8.290 nan 0.000 0.482 249 P HA 0.205 nan 4.420 nan 0.000 0.226 249 P C 0.965 178.429 177.300 0.274 0.000 1.783 249 P CA -0.417 62.800 63.100 0.194 0.000 0.980 249 P CB 0.622 32.428 31.700 0.177 0.000 1.967 250 L N 1.229 122.489 121.223 0.061 0.000 1.994 250 L HA -0.115 4.226 4.340 0.002 0.000 0.208 250 L C 1.917 179.009 176.870 0.371 0.000 1.071 250 L CA 2.011 56.933 54.840 0.137 0.000 0.745 250 L CB -1.196 40.711 42.059 -0.254 0.000 0.892 250 L HN -0.061 nan 8.230 nan 0.000 0.431 251 F N 0.163 120.129 119.950 0.027 0.000 2.126 251 F HA -0.198 4.330 4.527 0.002 0.000 0.299 251 F C 2.743 178.600 175.800 0.095 0.000 1.096 251 F CA 1.380 59.411 58.000 0.053 0.000 1.255 251 F CB -1.475 37.533 39.000 0.014 0.000 0.997 251 F HN 0.121 nan 8.300 nan 0.000 0.479 252 S N -0.254 115.621 115.700 0.292 0.000 2.368 252 S HA -0.182 4.289 4.470 0.002 0.000 0.225 252 S C 1.986 176.715 174.600 0.214 0.000 1.030 252 S CA 1.285 59.607 58.200 0.204 0.000 0.999 252 S CB -0.222 63.065 63.200 0.145 0.000 0.844 252 S HN 0.385 nan 8.310 nan 0.000 0.459 253 K N 0.377 120.929 120.400 0.252 0.000 2.116 253 K HA 0.104 4.425 4.320 0.002 0.000 0.203 253 K C 2.096 178.873 176.600 0.295 0.000 1.052 253 K CA 0.538 56.985 56.287 0.267 0.000 0.952 253 K CB -0.320 32.344 32.500 0.275 0.000 0.729 253 K HN 0.166 nan 8.250 nan 0.000 0.446 254 L N 1.485 122.879 121.223 0.285 0.000 2.056 254 L HA -0.119 4.222 4.340 0.002 0.000 0.207 254 L C 2.071 179.039 176.870 0.163 0.000 1.078 254 L CA 1.246 56.231 54.840 0.241 0.000 0.749 254 L CB -0.408 41.800 42.059 0.247 0.000 0.901 254 L HN 0.054 nan 8.230 nan 0.000 0.433 255 L N -1.511 119.801 121.223 0.148 0.000 2.131 255 L HA -0.185 4.156 4.340 0.002 0.000 0.210 255 L C 2.211 179.173 176.870 0.154 0.000 1.092 255 L CA 1.556 56.462 54.840 0.109 0.000 0.759 255 L CB -0.776 41.342 42.059 0.099 0.000 0.903 255 L HN 0.358 nan 8.230 nan 0.000 0.435 256 F N 0.321 120.305 119.950 0.057 0.000 2.146 256 F HA -0.136 4.391 4.527 0.000 0.000 0.298 256 F C 2.076 177.899 175.800 0.039 0.000 1.096 256 F CA 1.442 59.469 58.000 0.045 0.000 1.275 256 F CB -0.190 38.839 39.000 0.048 0.000 1.008 256 F HN -0.020 nan 8.300 nan 0.000 0.480 257 K N 0.909 121.300 120.400 -0.014 0.000 2.487 257 K HA 0.050 4.371 4.320 0.002 0.000 0.192 257 K C 0.137 176.693 176.600 -0.074 0.000 1.027 257 K CA 0.207 56.428 56.287 -0.110 0.000 1.054 257 K CB -0.255 32.259 32.500 0.023 0.000 0.824 257 K HN 0.362 nan 8.250 nan 0.000 0.510 258 R N 0.060 120.535 120.500 -0.041 0.000 3.416 258 R HA -0.144 4.197 4.340 0.002 0.000 0.263 258 R C 0.534 176.843 176.300 0.014 0.000 1.053 258 R CA 0.605 56.693 56.100 -0.020 0.000 0.705 258 R CB -2.513 27.758 30.300 -0.049 0.000 1.124 258 R HN 0.303 nan 8.270 nan 0.000 0.444 259 G N -0.099 108.733 108.800 0.054 0.000 2.562 259 G HA2 0.457 4.418 3.960 0.002 0.000 0.275 259 G HA3 0.457 4.418 3.960 0.002 0.000 0.275 259 G C -0.457 174.500 174.900 0.095 0.000 1.196 259 G CA -0.347 44.813 45.100 0.101 0.000 0.908 259 G HN 0.112 nan 8.290 nan 0.000 0.524 260 S N -0.441 115.338 115.700 0.132 0.000 2.605 260 S HA 0.304 4.775 4.470 0.002 0.000 0.308 260 S C -0.910 173.776 174.600 0.142 0.000 1.113 260 S CA -0.423 57.835 58.200 0.095 0.000 1.049 260 S CB 1.505 64.745 63.200 0.067 0.000 1.001 260 S HN 0.490 nan 8.310 nan 0.000 0.480 261 L N 5.700 126.955 121.223 0.054 0.000 2.315 261 L HA 0.486 4.827 4.340 0.002 0.000 0.278 261 L C -1.006 175.815 176.870 -0.081 0.000 1.088 261 L CA -0.162 54.640 54.840 -0.063 0.000 0.899 261 L CB -0.124 41.801 42.059 -0.223 0.000 1.277 261 L HN 0.530 nan 8.230 nan 0.000 0.431 262 I N 4.077 124.628 120.570 -0.032 0.000 2.297 262 I HA 0.221 4.392 4.170 0.002 0.000 0.291 262 I C 0.754 176.848 176.117 -0.038 0.000 1.033 262 I CA -0.208 61.078 61.300 -0.024 0.000 1.253 262 I CB 0.977 38.984 38.000 0.012 0.000 1.396 262 I HN 0.539 nan 8.210 nan 0.000 0.476 263 T N 2.523 117.046 114.554 -0.052 0.000 2.882 263 T HA 0.514 4.865 4.350 0.002 0.000 0.287 263 T C 0.120 174.817 174.700 -0.006 0.000 1.014 263 T CA -0.661 61.418 62.100 -0.035 0.000 1.049 263 T CB 2.127 70.961 68.868 -0.057 0.000 1.001 263 T HN 0.546 nan 8.240 nan 0.000 0.525 264 S N 0.765 116.483 115.700 0.029 0.000 2.543 264 S HA 0.643 5.114 4.470 0.002 0.000 0.271 264 S C -1.480 173.157 174.600 0.061 0.000 1.148 264 S CA -0.911 57.305 58.200 0.027 0.000 0.914 264 S CB 0.597 63.809 63.200 0.020 0.000 1.096 264 S HN 0.752 nan 8.310 nan 0.000 0.471 265 L N 3.985 125.225 121.223 0.028 0.000 2.333 265 L HA 0.645 4.986 4.340 0.002 0.000 0.263 265 L C -0.110 176.793 176.870 0.055 0.000 1.014 265 L CA -0.770 54.106 54.840 0.060 0.000 0.820 265 L CB 1.889 43.970 42.059 0.037 0.000 1.352 265 L HN 0.679 nan 8.230 nan 0.000 0.421 266 L N 0.784 122.067 121.223 0.100 0.000 2.588 266 L HA 0.284 4.625 4.340 0.002 0.000 0.194 266 L C 2.258 179.190 176.870 0.103 0.000 1.070 266 L CA 0.907 55.818 54.840 0.117 0.000 0.852 266 L CB -0.319 41.816 42.059 0.127 0.000 1.199 266 L HN 0.660 nan 8.230 nan 0.000 0.486 267 R N -0.444 120.119 120.500 0.105 0.000 2.105 267 R HA -0.119 4.222 4.340 0.002 0.000 0.239 267 R C 1.694 178.047 176.300 0.088 0.000 1.135 267 R CA 1.973 58.125 56.100 0.086 0.000 0.967 267 R CB -0.285 30.058 30.300 0.072 0.000 0.861 267 R HN 0.390 nan 8.270 nan 0.000 0.442 268 S N 0.456 116.213 115.700 0.094 0.000 2.555 268 S HA 0.068 4.539 4.470 0.002 0.000 0.230 268 S C 0.328 174.944 174.600 0.026 0.000 0.978 268 S CA 0.174 58.412 58.200 0.063 0.000 0.934 268 S CB -0.096 63.133 63.200 0.048 0.000 0.766 268 S HN 0.226 nan 8.310 nan 0.000 0.533 269 R N 2.799 123.311 120.500 0.021 0.000 2.679 269 R HA 0.176 4.517 4.340 0.002 0.000 0.269 269 R C -0.019 176.312 176.300 0.052 0.000 1.076 269 R CA -0.255 55.843 56.100 -0.003 0.000 1.160 269 R CB 0.023 30.323 30.300 -0.000 0.000 1.054 269 R HN 0.321 nan 8.270 nan 0.000 0.507 270 D N 0.134 120.568 120.400 0.057 0.000 2.377 270 D HA 0.001 4.642 4.640 0.002 0.000 0.245 270 D C 0.604 176.971 176.300 0.112 0.000 1.196 270 D CA -0.451 53.594 54.000 0.074 0.000 0.962 270 D CB 0.429 41.266 40.800 0.062 0.000 1.127 270 D HN 0.204 nan 8.370 nan 0.000 0.471 271 N N 0.134 118.885 118.700 0.084 0.000 2.223 271 N HA -0.132 4.609 4.740 0.002 0.000 0.185 271 N C 1.394 176.959 175.510 0.092 0.000 1.016 271 N CA 0.787 53.884 53.050 0.079 0.000 0.863 271 N CB -0.031 38.489 38.487 0.054 0.000 0.983 271 N HN 0.468 nan 8.380 nan 0.000 0.429 272 K N 0.252 120.711 120.400 0.099 0.000 2.009 272 K HA -0.194 4.127 4.320 0.002 0.000 0.210 272 K C 2.029 178.703 176.600 0.123 0.000 1.049 272 K CA 1.252 57.598 56.287 0.098 0.000 0.929 272 K CB -0.394 32.164 32.500 0.097 0.000 0.714 272 K HN 0.203 nan 8.250 nan 0.000 0.440 273 Y N 2.059 122.384 120.300 0.041 0.000 2.181 273 Y HA -0.224 4.327 4.550 0.001 0.000 0.288 273 Y C 1.971 177.905 175.900 0.056 0.000 1.146 273 Y CA 1.657 59.786 58.100 0.048 0.000 1.164 273 Y CB 0.100 38.584 38.460 0.041 0.000 0.982 273 Y HN -0.045 nan 8.280 nan 0.000 0.515 274 K N -0.284 120.221 120.400 0.174 0.000 2.097 274 K HA -0.207 4.114 4.320 0.002 0.000 0.205 274 K C 2.138 178.752 176.600 0.024 0.000 1.050 274 K CA 1.735 58.077 56.287 0.092 0.000 0.938 274 K CB -0.176 32.391 32.500 0.111 0.000 0.718 274 K HN 0.489 nan 8.250 nan 0.000 0.442 275 Q N 0.175 119.995 119.800 0.034 0.000 2.079 275 Q HA -0.087 4.254 4.340 0.002 0.000 0.200 275 Q C 2.185 178.194 176.000 0.015 0.000 0.974 275 Q CA 1.073 56.896 55.803 0.033 0.000 0.840 275 Q CB -0.042 28.724 28.738 0.046 0.000 0.898 275 Q HN 0.294 nan 8.270 nan 0.000 0.430 276 M N 0.735 120.323 119.600 -0.019 0.000 2.108 276 M HA -0.176 4.305 4.480 0.002 0.000 0.261 276 M C 1.987 178.260 176.300 -0.047 0.000 1.066 276 M CA 1.437 56.713 55.300 -0.041 0.000 1.107 276 M CB -0.320 32.230 32.600 -0.082 0.000 1.356 276 M HN 0.316 nan 8.290 nan 0.000 0.406 277 L N 0.478 121.630 121.223 -0.119 0.000 2.044 277 L HA -0.071 4.270 4.340 0.002 0.000 0.205 277 L C 2.207 179.138 176.870 0.102 0.000 1.075 277 L CA 1.429 56.251 54.840 -0.029 0.000 0.747 277 L CB -0.912 41.070 42.059 -0.129 0.000 0.903 277 L HN 0.156 nan 8.230 nan 0.000 0.435 278 V N 0.301 120.248 119.914 0.055 0.000 2.626 278 V HA -0.223 3.898 4.120 0.002 0.000 0.252 278 V C 2.472 178.639 176.094 0.120 0.000 1.067 278 V CA 1.702 64.050 62.300 0.081 0.000 1.081 278 V CB -1.004 30.845 31.823 0.044 0.000 0.686 278 V HN 0.578 nan 8.190 nan 0.000 0.468 279 N N 0.654 119.407 118.700 0.088 0.000 2.171 279 N HA -0.108 4.633 4.740 0.002 0.000 0.184 279 N C 1.922 177.470 175.510 0.064 0.000 1.021 279 N CA 1.523 54.617 53.050 0.074 0.000 0.854 279 N CB 0.060 38.581 38.487 0.057 0.000 0.994 279 N HN 0.438 nan 8.380 nan 0.000 0.426 280 A N 0.325 123.202 122.820 0.095 0.000 1.933 280 A HA -0.146 4.175 4.320 0.002 0.000 0.218 280 A C 2.073 179.627 177.584 -0.050 0.000 1.175 280 A CA 0.909 53.014 52.037 0.113 0.000 0.628 280 A CB -0.971 18.204 19.000 0.293 0.000 0.814 280 A HN 0.421 nan 8.150 nan 0.000 0.444 281 F N 1.800 121.586 119.950 -0.272 0.000 2.146 281 F HA -0.167 4.361 4.527 0.002 0.000 0.298 281 F C 2.785 178.428 175.800 -0.261 0.000 1.096 281 F CA 2.365 60.048 58.000 -0.529 0.000 1.275 281 F CB -0.546 38.244 39.000 -0.349 0.000 1.008 281 F HN 0.351 nan 8.300 nan 0.000 0.480 282 T N -2.276 112.274 114.554 -0.006 0.000 2.788 282 T HA -0.193 4.158 4.350 0.002 0.000 0.268 282 T C 1.788 176.409 174.700 -0.131 0.000 1.044 282 T CA 1.659 63.731 62.100 -0.048 0.000 1.139 282 T CB -0.624 68.272 68.868 0.046 0.000 0.867 282 T HN 0.433 nan 8.240 nan 0.000 0.454 283 E N 1.053 121.187 120.200 -0.110 0.000 2.016 283 E HA -0.100 4.251 4.350 0.002 0.000 0.190 283 E C 2.693 179.212 176.600 -0.135 0.000 0.985 283 E CA 1.190 57.529 56.400 -0.100 0.000 0.802 283 E CB -0.096 29.572 29.700 -0.052 0.000 0.762 283 E HN 0.655 nan 8.360 nan 0.000 0.448 284 Q N -0.238 119.454 119.800 -0.181 0.000 2.062 284 Q HA -0.064 4.277 4.340 0.002 0.000 0.196 284 Q C 2.075 177.970 176.000 -0.175 0.000 0.967 284 Q CA 0.819 56.530 55.803 -0.153 0.000 0.832 284 Q CB 0.296 28.945 28.738 -0.148 0.000 0.899 284 Q HN 0.239 nan 8.270 nan 0.000 0.442 285 I N -0.259 120.027 120.570 -0.473 0.000 2.685 285 I HA -0.091 4.080 4.170 0.002 0.000 0.251 285 I C 2.159 178.049 176.117 -0.379 0.000 1.102 285 I CA 0.391 61.373 61.300 -0.529 0.000 1.442 285 I CB -1.146 36.150 38.000 -1.173 0.000 1.194 285 I HN 0.177 nan 8.210 nan 0.000 0.448 286 L N 2.660 123.556 121.223 -0.545 0.000 2.021 286 L HA -0.130 4.211 4.340 0.002 0.000 0.215 286 L C -0.628 176.231 176.870 -0.019 0.000 1.074 286 L CA 2.543 57.272 54.840 -0.184 0.000 0.760 286 L CB -1.846 40.116 42.059 -0.162 0.000 0.889 286 L HN 0.088 nan 8.230 nan 0.000 0.433 287 P HA -0.144 nan 4.420 nan 0.000 0.219 287 P C 0.877 178.043 177.300 -0.223 0.000 1.146 287 P CA 1.585 64.569 63.100 -0.194 0.000 0.808 287 P CB -0.211 31.307 31.700 -0.303 0.000 0.779 288 H N -3.037 115.956 119.070 -0.128 0.000 2.559 288 H HA 0.076 4.633 4.556 0.002 0.000 0.273 288 H C 1.186 176.367 175.328 -0.244 0.000 1.000 288 H CA 0.471 56.410 56.048 -0.183 0.000 1.195 288 H CB -0.860 28.760 29.762 -0.237 0.000 1.368 288 H HN 0.139 nan 8.280 nan 0.000 0.592 289 F N 0.252 120.139 119.950 -0.106 0.000 2.699 289 F HA -0.052 4.476 4.527 0.002 0.000 0.298 289 F C 1.099 176.841 175.800 -0.096 0.000 1.154 289 F CA 0.691 58.606 58.000 -0.141 0.000 1.457 289 F CB 0.397 39.273 39.000 -0.207 0.000 1.106 289 F HN 0.068 nan 8.300 nan 0.000 0.585 290 S N -2.379 113.351 115.700 0.050 0.000 2.828 290 S HA 0.121 4.592 4.470 0.002 0.000 0.240 290 S C 0.811 175.393 174.600 -0.029 0.000 0.912 290 S CA -0.007 58.199 58.200 0.011 0.000 1.100 290 S CB -0.902 62.302 63.200 0.007 0.000 1.271 290 S HN 0.184 nan 8.310 nan 0.000 0.476 291 T N 0.492 115.023 114.554 -0.038 0.000 2.613 291 T HA 0.179 4.530 4.350 0.002 0.000 0.248 291 T C 1.195 175.880 174.700 -0.025 0.000 1.107 291 T CA 1.708 63.780 62.100 -0.046 0.000 1.238 291 T CB -0.274 68.582 68.868 -0.021 0.000 0.899 291 T HN 0.434 nan 8.240 nan 0.000 0.400 292 E N -0.415 119.779 120.200 -0.011 0.000 3.091 292 E HA 0.332 4.683 4.350 0.002 0.000 0.264 292 E C 1.087 177.687 176.600 -0.001 0.000 1.170 292 E CA 0.753 57.148 56.400 -0.007 0.000 1.898 292 E CB 0.245 29.941 29.700 -0.007 0.000 2.460 292 E HN 0.555 nan 8.360 nan 0.000 1.009 293 G N -0.349 108.451 108.800 0.001 0.000 4.262 293 G HA2 0.069 4.030 3.960 0.002 0.000 0.140 293 G HA3 0.069 4.030 3.960 0.002 0.000 0.140 293 G C -1.540 173.361 174.900 0.003 0.000 1.200 293 G CA 0.372 45.474 45.100 0.003 0.000 1.048 293 G HN 0.119 nan 8.290 nan 0.000 0.358 294 P HA -0.125 nan 4.420 nan 0.000 0.217 294 P C 1.096 178.396 177.300 0.001 0.000 1.162 294 P CA 1.757 64.860 63.100 0.004 0.000 0.901 294 P CB -0.030 31.672 31.700 0.004 0.000 0.793 295 Q N -2.006 117.795 119.800 0.001 0.000 2.220 295 Q HA 0.161 4.502 4.340 0.002 0.000 0.205 295 Q C 0.530 176.517 176.000 -0.021 0.000 0.865 295 Q CA -0.079 55.718 55.803 -0.010 0.000 0.960 295 Q CB 0.027 28.763 28.738 -0.004 0.000 1.097 295 Q HN 0.156 nan 8.270 nan 0.000 0.493 296 R N 1.084 121.572 120.500 -0.019 0.000 2.491 296 R HA 0.222 4.563 4.340 0.002 0.000 0.283 296 R C -0.748 175.494 176.300 -0.096 0.000 1.072 296 R CA -0.165 55.907 56.100 -0.047 0.000 1.048 296 R CB 0.408 30.693 30.300 -0.025 0.000 0.983 296 R HN 0.212 nan 8.270 nan 0.000 0.450 297 L N 6.195 127.263 121.223 -0.257 0.000 2.319 297 L HA 0.252 4.593 4.340 0.002 0.000 0.280 297 L C -0.333 176.367 176.870 -0.284 0.000 1.099 297 L CA -0.223 54.375 54.840 -0.403 0.000 0.828 297 L CB 0.665 42.045 42.059 -1.132 0.000 1.150 297 L HN 0.457 nan 8.230 nan 0.000 0.442 298 L N 5.888 127.133 121.223 0.038 0.000 2.305 298 L HA 0.473 4.814 4.340 0.002 0.000 0.284 298 L C -2.208 174.888 176.870 0.377 0.000 1.013 298 L CA -1.978 52.963 54.840 0.168 0.000 0.819 298 L CB 1.738 43.881 42.059 0.141 0.000 1.227 298 L HN 0.368 nan 8.230 nan 0.000 0.417 299 P HA 0.137 nan 4.420 nan 0.000 0.282 299 P C -0.654 176.826 177.300 0.301 0.000 1.262 299 P CA -0.243 63.115 63.100 0.430 0.000 0.773 299 P CB 1.537 33.372 31.700 0.225 0.000 0.879 300 V N 5.393 125.496 119.914 0.314 0.000 2.383 300 V HA 0.291 4.412 4.120 0.002 0.000 0.275 300 V C 0.526 176.710 176.094 0.150 0.000 1.036 300 V CA -0.457 61.959 62.300 0.193 0.000 0.889 300 V CB 0.839 32.761 31.823 0.164 0.000 0.985 300 V HN 0.374 nan 8.190 nan 0.000 0.459 301 L N 3.967 125.254 121.223 0.107 0.000 2.313 301 L HA 0.474 4.815 4.340 0.002 0.000 0.283 301 L C 1.109 178.016 176.870 0.062 0.000 1.013 301 L CA -0.360 54.526 54.840 0.078 0.000 0.816 301 L CB 1.834 43.923 42.059 0.050 0.000 1.236 301 L HN 0.638 nan 8.230 nan 0.000 0.419 302 D N 2.703 123.146 120.400 0.071 0.000 2.146 302 D HA 0.042 4.683 4.640 0.002 0.000 0.209 302 D C 0.457 176.758 176.300 0.002 0.000 0.973 302 D CA 1.030 55.076 54.000 0.076 0.000 0.860 302 D CB 0.718 41.615 40.800 0.161 0.000 1.015 302 D HN 0.478 nan 8.370 nan 0.000 0.465 303 R N -0.624 119.844 120.500 -0.054 0.000 2.739 303 R HA 0.559 4.900 4.340 0.002 0.000 0.271 303 R C -1.010 175.151 176.300 -0.233 0.000 1.010 303 R CA -0.677 55.286 56.100 -0.228 0.000 0.897 303 R CB 2.350 32.364 30.300 -0.477 0.000 1.236 303 R HN 0.001 nan 8.270 nan 0.000 0.466 304 I N 1.999 122.370 120.570 -0.332 0.000 2.433 304 I HA 0.393 4.564 4.170 0.002 0.000 0.292 304 I C -1.099 174.786 176.117 -0.386 0.000 1.001 304 I CA -0.672 60.490 61.300 -0.230 0.000 1.119 304 I CB 1.379 39.302 38.000 -0.127 0.000 1.289 304 I HN 0.434 nan 8.210 nan 0.000 0.438 305 Y N 6.303 126.579 120.300 -0.041 0.000 2.485 305 Y HA 0.470 5.021 4.550 0.002 0.000 0.345 305 Y C -2.242 173.651 175.900 -0.011 0.000 0.998 305 Y CA -2.290 55.791 58.100 -0.031 0.000 1.059 305 Y CB 2.039 40.483 38.460 -0.026 0.000 1.234 305 Y HN 0.342 nan 8.280 nan 0.000 0.461 306 P HA 0.066 nan 4.420 nan 0.000 0.276 306 P C 0.622 177.983 177.300 0.102 0.000 1.244 306 P CA -0.209 62.951 63.100 0.101 0.000 0.801 306 P CB 1.738 33.483 31.700 0.074 0.000 1.006 307 V N 1.654 121.609 119.914 0.068 0.000 2.380 307 V HA -0.270 3.851 4.120 0.002 0.000 0.251 307 V C 2.670 178.795 176.094 0.050 0.000 1.063 307 V CA 3.086 65.419 62.300 0.055 0.000 1.055 307 V CB -1.984 29.861 31.823 0.037 0.000 0.657 307 V HN 0.757 nan 8.190 nan 0.000 0.455 308 T N -1.293 113.293 114.554 0.053 0.000 2.803 308 T HA -0.234 4.117 4.350 0.002 0.000 0.269 308 T C 1.255 175.984 174.700 0.047 0.000 1.052 308 T CA 1.616 63.748 62.100 0.054 0.000 1.136 308 T CB -0.423 68.478 68.868 0.054 0.000 0.864 308 T HN 0.642 nan 8.240 nan 0.000 0.467 309 E N 0.361 120.592 120.200 0.052 0.000 2.335 309 E HA 0.271 4.622 4.350 0.002 0.000 0.191 309 E C 1.266 177.823 176.600 -0.071 0.000 1.077 309 E CA -0.378 56.032 56.400 0.016 0.000 1.010 309 E CB -0.068 29.689 29.700 0.095 0.000 1.141 309 E HN 0.381 nan 8.360 nan 0.000 0.452 310 I N 1.359 121.916 120.570 -0.022 0.000 2.194 310 I HA -0.369 3.802 4.170 0.002 0.000 0.246 310 I C 2.297 178.379 176.117 -0.057 0.000 1.093 310 I CA 1.861 63.148 61.300 -0.020 0.000 1.355 310 I CB -0.097 37.900 38.000 -0.005 0.000 1.046 310 I HN 0.151 nan 8.210 nan 0.000 0.413 311 Q N -0.047 119.710 119.800 -0.071 0.000 2.061 311 Q HA -0.306 4.035 4.340 0.002 0.000 0.204 311 Q C 2.213 178.170 176.000 -0.071 0.000 0.984 311 Q CA 2.190 57.949 55.803 -0.073 0.000 0.846 311 Q CB -0.192 28.527 28.738 -0.031 0.000 0.902 311 Q HN 0.570 nan 8.270 nan 0.000 0.421 312 E N -0.313 119.805 120.200 -0.137 0.000 2.150 312 E HA -0.114 4.237 4.350 0.002 0.000 0.193 312 E C 1.603 177.993 176.600 -0.349 0.000 0.985 312 E CA 1.246 57.529 56.400 -0.196 0.000 0.814 312 E CB -0.230 29.345 29.700 -0.208 0.000 0.752 312 E HN 0.467 nan 8.360 nan 0.000 0.466 313 A N -0.172 122.313 122.820 -0.559 0.000 1.930 313 A HA -0.179 4.142 4.320 0.002 0.000 0.217 313 A C 1.963 179.505 177.584 -0.069 0.000 1.175 313 A CA 1.515 53.224 52.037 -0.547 0.000 0.627 313 A CB -0.759 17.984 19.000 -0.428 0.000 0.815 313 A HN 0.395 nan 8.150 nan 0.000 0.443 314 H N -0.352 118.648 119.070 -0.117 0.000 2.423 314 H HA -0.034 4.523 4.556 0.002 0.000 0.297 314 H C 1.861 177.181 175.328 -0.012 0.000 1.075 314 H CA 1.495 57.516 56.048 -0.047 0.000 1.342 314 H CB 0.108 29.832 29.762 -0.063 0.000 1.395 314 H HN 0.506 nan 8.280 nan 0.000 0.530 315 K N 0.159 120.620 120.400 0.102 0.000 2.148 315 K HA -0.173 4.148 4.320 0.002 0.000 0.204 315 K C 1.949 178.607 176.600 0.097 0.000 1.050 315 K CA 1.039 57.372 56.287 0.076 0.000 0.942 315 K CB -0.112 32.425 32.500 0.062 0.000 0.724 315 K HN 0.216 nan 8.250 nan 0.000 0.446 316 Y N 1.323 121.618 120.300 -0.007 0.000 2.163 316 Y HA -0.197 4.354 4.550 0.002 0.000 0.288 316 Y C 2.377 178.288 175.900 0.018 0.000 1.136 316 Y CA 1.624 59.742 58.100 0.031 0.000 1.147 316 Y CB -0.055 38.459 38.460 0.091 0.000 0.987 316 Y HN -0.045 nan 8.280 nan 0.000 0.509 317 M N -0.198 119.465 119.600 0.104 0.000 2.132 317 M HA -0.213 4.268 4.480 0.002 0.000 0.263 317 M C 1.815 178.087 176.300 -0.046 0.000 1.065 317 M CA 1.986 57.288 55.300 0.003 0.000 1.122 317 M CB -0.191 32.386 32.600 -0.037 0.000 1.365 317 M HN 0.260 nan 8.290 nan 0.000 0.411 318 E N 0.012 120.194 120.200 -0.030 0.000 2.265 318 E HA -0.128 4.223 4.350 0.002 0.000 0.196 318 E C 1.577 178.154 176.600 -0.038 0.000 0.996 318 E CA 0.950 57.334 56.400 -0.027 0.000 0.832 318 E CB -0.087 29.612 29.700 -0.002 0.000 0.756 318 E HN 0.645 nan 8.360 nan 0.000 0.491 319 A N 1.188 123.971 122.820 -0.062 0.000 2.238 319 A HA -0.045 4.276 4.320 0.002 0.000 0.208 319 A C 0.413 177.928 177.584 -0.115 0.000 1.177 319 A CA 0.010 51.997 52.037 -0.084 0.000 0.804 319 A CB -0.030 18.909 19.000 -0.101 0.000 0.823 319 A HN 0.201 nan 8.150 nan 0.000 0.482 320 N N -0.906 117.725 118.700 -0.114 0.000 2.741 320 N HA -0.195 4.546 4.740 0.002 0.000 0.251 320 N C 0.676 176.095 175.510 -0.151 0.000 1.112 320 N CA 1.581 54.573 53.050 -0.096 0.000 0.750 320 N CB -1.281 37.182 38.487 -0.039 0.000 1.119 320 N HN 0.725 nan 8.380 nan 0.000 0.561 321 K N 0.407 120.617 120.400 -0.318 0.000 2.228 321 K HA -0.019 4.302 4.320 0.002 0.000 0.202 321 K C 0.872 177.288 176.600 -0.306 0.000 1.051 321 K CA 0.357 56.391 56.287 -0.422 0.000 0.960 321 K CB -0.043 31.965 32.500 -0.820 0.000 0.743 321 K HN 0.476 nan 8.250 nan 0.000 0.458 322 N N 2.001 120.567 118.700 -0.222 0.000 2.454 322 N HA -0.081 4.660 4.740 0.002 0.000 0.254 322 N C -0.498 175.055 175.510 0.072 0.000 1.228 322 N CA 0.408 53.521 53.050 0.105 0.000 0.900 322 N CB 1.083 39.699 38.487 0.215 0.000 1.089 322 N HN 0.061 nan 8.380 nan 0.000 0.449 323 I N 0.891 121.527 120.570 0.109 0.000 2.668 323 I HA 0.404 4.575 4.170 0.002 0.000 0.276 323 I C 0.319 176.486 176.117 0.083 0.000 1.139 323 I CA 0.192 61.537 61.300 0.074 0.000 1.133 323 I CB -0.458 37.580 38.000 0.063 0.000 1.327 323 I HN 0.987 nan 8.210 nan 0.000 0.520 324 G N 5.106 113.953 108.800 0.079 0.000 2.396 324 G HA2 -0.124 3.837 3.960 0.002 0.000 0.254 324 G HA3 -0.124 3.837 3.960 0.002 0.000 0.254 324 G C -1.075 173.884 174.900 0.100 0.000 1.248 324 G CA -0.882 44.271 45.100 0.088 0.000 1.033 324 G HN 0.390 nan 8.290 nan 0.000 0.502 325 K N -0.384 120.082 120.400 0.111 0.000 2.120 325 K HA 0.604 4.925 4.320 0.002 0.000 0.245 325 K C -0.147 176.515 176.600 0.104 0.000 1.024 325 K CA -0.304 56.047 56.287 0.106 0.000 0.906 325 K CB 1.245 33.816 32.500 0.118 0.000 1.051 325 K HN 0.875 nan 8.250 nan 0.000 0.491 326 I N 1.175 121.804 120.570 0.099 0.000 2.560 326 I HA 0.142 4.313 4.170 0.002 0.000 0.278 326 I C -1.336 174.843 176.117 0.103 0.000 1.089 326 I CA -0.658 60.711 61.300 0.115 0.000 1.086 326 I CB 1.140 39.244 38.000 0.174 0.000 1.202 326 I HN 0.066 nan 8.210 nan 0.000 0.471 327 V N 7.523 127.483 119.914 0.076 0.000 2.567 327 V HA 0.412 4.533 4.120 0.002 0.000 0.289 327 V C 0.138 176.282 176.094 0.082 0.000 1.049 327 V CA -0.441 61.895 62.300 0.060 0.000 0.969 327 V CB 1.715 33.554 31.823 0.028 0.000 0.995 327 V HN 0.555 nan 8.190 nan 0.000 0.471 328 L N 4.386 125.652 121.223 0.072 0.000 2.307 328 L HA 0.531 4.872 4.340 0.002 0.000 0.284 328 L C 0.057 176.952 176.870 0.042 0.000 1.023 328 L CA -0.291 54.597 54.840 0.080 0.000 0.810 328 L CB 1.551 43.656 42.059 0.076 0.000 1.231 328 L HN 0.652 nan 8.230 nan 0.000 0.423 329 E N 3.441 123.665 120.200 0.041 0.000 2.166 329 E HA 0.463 4.814 4.350 0.002 0.000 0.275 329 E C -1.282 175.327 176.600 0.015 0.000 0.941 329 E CA -0.914 55.496 56.400 0.017 0.000 0.784 329 E CB 2.218 31.925 29.700 0.012 0.000 1.115 329 E HN 0.233 nan 8.360 nan 0.000 0.399 330 L N 4.696 125.917 121.223 -0.003 0.000 2.307 330 L HA 0.338 4.680 4.340 0.002 0.000 0.282 330 L C -2.119 174.745 176.870 -0.011 0.000 1.051 330 L CA -2.050 52.785 54.840 -0.009 0.000 0.804 330 L CB 0.463 42.502 42.059 -0.033 0.000 1.197 330 L HN 0.371 nan 8.230 nan 0.000 0.431 331 P HA 0.151 nan 4.420 nan 0.000 0.276 331 P C -0.906 176.389 177.300 -0.009 0.000 1.253 331 P CA -0.308 62.793 63.100 0.002 0.000 0.766 331 P CB 0.783 32.491 31.700 0.014 0.000 0.845 332 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 332 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 332 Q CA 0.000 55.789 55.803 -0.024 0.000 1.022 332 Q CB 0.000 28.723 28.738 -0.024 0.000 1.108 332 Q HN 0.000 nan 8.270 nan 0.000 0.481