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 3dfy_1_B DATA FIRST_RESID 3 DATA SEQUENCE RIVNVKLSLK RYEYEKPXXX XXXXXXESRN VEVEIVLESG VKGYGEASPS DATA SEQUENCE FRVNGERVEA LLAIENAVRE MITGIDVRNY ARIFEITDRL FGFPSLKAAV DATA SEQUENCE QFATLDALSQ ELGTQVCYLL GGKRDEIETD KTVGIDTVEN RVKEAKKIFE DATA SEQUENCE EGFRVIKIKV GENLKEDIEA VEEIAKVTRG AKYIVDANMG YTQKEAVEFA DATA SEQUENCE RAVYQKGIDI AVYEQPVRRE DIEGLKFVRF HSPFPVAADE SARTKFDVMR DATA SEQUENCE LVKEEAVDYV NIKLMKSGIS DALAIVEIAE SSGLKLMIGC MGESSLGINQ DATA SEQUENCE SVHFALGTGA FEFHDLDSHL MLKEEVFRGK FIQDGPRMRV K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.296 176.300 -0.006 0.000 0.893 3 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 3 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 4 I N 2.992 123.559 120.570 -0.005 0.000 2.588 4 I HA 0.003 4.173 4.170 0.001 0.000 0.283 4 I C 1.582 177.692 176.117 -0.011 0.000 1.119 4 I CA 0.029 61.322 61.300 -0.010 0.000 1.419 4 I CB 1.039 39.036 38.000 -0.006 0.000 1.394 4 I HN 0.539 nan 8.210 nan 0.000 0.562 5 V N 1.172 121.076 119.914 -0.016 0.000 3.604 5 V HA 0.418 4.539 4.120 0.001 0.000 0.277 5 V C 0.156 176.241 176.094 -0.016 0.000 1.399 5 V CA 0.093 62.386 62.300 -0.013 0.000 1.034 5 V CB 0.040 31.856 31.823 -0.011 0.000 0.824 5 V HN 0.865 nan 8.190 nan 0.000 0.439 6 N N -1.058 117.629 118.700 -0.022 0.000 3.171 6 N HA 0.522 5.262 4.740 0.001 0.000 0.239 6 N C -1.977 173.512 175.510 -0.035 0.000 1.275 6 N CA -0.080 52.955 53.050 -0.024 0.000 0.920 6 N CB 2.360 40.834 38.487 -0.022 0.000 1.554 6 N HN -0.043 nan 8.380 nan 0.000 0.504 7 V N 2.283 122.178 119.914 -0.032 0.000 2.612 7 V HA 0.563 4.683 4.120 0.001 0.000 0.301 7 V C -0.918 175.158 176.094 -0.030 0.000 1.059 7 V CA -0.771 61.507 62.300 -0.037 0.000 0.886 7 V CB 1.782 33.588 31.823 -0.029 0.000 1.007 7 V HN 0.745 nan 8.190 nan 0.000 0.426 8 K N 4.501 124.883 120.400 -0.029 0.000 2.422 8 K HA 0.839 5.159 4.320 0.001 0.000 0.251 8 K C -1.986 174.614 176.600 0.000 0.000 0.933 8 K CA -0.873 55.406 56.287 -0.013 0.000 0.798 8 K CB 2.806 35.304 32.500 -0.004 0.000 1.238 8 K HN 0.326 nan 8.250 nan 0.000 0.428 9 L N 1.564 122.788 121.223 0.002 0.000 2.334 9 L HA 0.498 4.839 4.340 0.001 0.000 0.276 9 L C -0.301 176.582 176.870 0.022 0.000 1.014 9 L CA -0.072 54.776 54.840 0.014 0.000 0.815 9 L CB 1.697 43.754 42.059 -0.002 0.000 1.268 9 L HN 0.984 nan 8.230 nan 0.000 0.428 10 S N 2.010 117.732 115.700 0.036 0.000 2.546 10 S HA 0.640 5.110 4.470 0.001 0.000 0.272 10 S C -0.982 173.637 174.600 0.032 0.000 1.140 10 S CA -0.821 57.398 58.200 0.031 0.000 0.920 10 S CB 1.405 64.627 63.200 0.037 0.000 1.083 10 S HN 0.461 nan 8.310 nan 0.000 0.476 11 L N 2.397 123.629 121.223 0.016 0.000 2.453 11 L HA 0.564 4.905 4.340 0.001 0.000 0.272 11 L C -0.649 176.214 176.870 -0.013 0.000 1.182 11 L CA 0.873 55.719 54.840 0.011 0.000 0.858 11 L CB 0.061 42.120 42.059 0.000 0.000 1.120 11 L HN 0.691 nan 8.230 nan 0.000 0.474 12 K N 5.748 126.140 120.400 -0.014 0.000 2.541 12 K HA 0.448 4.768 4.320 0.001 0.000 0.250 12 K C -0.947 175.528 176.600 -0.207 0.000 0.950 12 K CA -0.488 55.725 56.287 -0.124 0.000 0.805 12 K CB 1.927 34.418 32.500 -0.016 0.000 1.166 12 K HN 0.630 nan 8.250 nan 0.000 0.430 13 R N 2.047 122.336 120.500 -0.351 0.000 2.407 13 R HA 0.462 4.802 4.340 0.001 0.000 0.303 13 R C -0.757 175.221 176.300 -0.537 0.000 0.981 13 R CA -0.643 55.297 56.100 -0.268 0.000 0.905 13 R CB 0.967 31.186 30.300 -0.136 0.000 1.099 13 R HN 0.416 nan 8.270 nan 0.000 0.459 14 Y N 0.381 120.670 120.300 -0.018 0.000 2.361 14 Y HA 0.196 4.747 4.550 0.001 0.000 0.337 14 Y C -0.014 175.856 175.900 -0.050 0.000 0.965 14 Y CA -0.864 57.204 58.100 -0.053 0.000 1.091 14 Y CB 1.912 40.310 38.460 -0.103 0.000 1.182 14 Y HN 0.515 nan 8.280 nan 0.000 0.450 15 E N 2.845 123.101 120.200 0.093 0.000 2.229 15 E HA 0.205 4.555 4.350 0.001 0.000 0.283 15 E C -1.124 175.528 176.600 0.087 0.000 1.030 15 E CA -0.347 56.113 56.400 0.100 0.000 0.836 15 E CB 0.700 30.443 29.700 0.072 0.000 1.068 15 E HN 0.605 nan 8.360 nan 0.000 0.401 16 Y N 2.374 122.710 120.300 0.060 0.000 2.281 16 Y HA -0.024 4.527 4.550 0.000 0.000 0.337 16 Y C 1.597 177.516 175.900 0.031 0.000 1.304 16 Y CA -0.027 58.099 58.100 0.044 0.000 1.465 16 Y CB 0.713 39.191 38.460 0.030 0.000 1.350 16 Y HN 0.627 nan 8.280 nan 0.000 0.575 17 E N 0.541 120.868 120.200 0.213 0.000 2.075 17 E HA 0.029 4.379 4.350 0.001 0.000 0.190 17 E C -0.304 176.358 176.600 0.104 0.000 0.969 17 E CA 1.130 57.601 56.400 0.118 0.000 0.815 17 E CB 0.351 30.099 29.700 0.080 0.000 0.776 17 E HN 0.385 nan 8.360 nan 0.000 0.457 18 K N 0.753 121.219 120.400 0.111 0.000 2.502 18 K HA 0.439 4.759 4.320 0.001 0.000 0.257 18 K C -2.274 174.325 176.600 -0.001 0.000 0.938 18 K CA -1.808 54.508 56.287 0.049 0.000 0.819 18 K CB 0.723 33.241 32.500 0.030 0.000 1.333 18 K HN -0.102 nan 8.250 nan 0.000 0.434 30 S N 3.151 119.036 115.700 0.307 0.000 2.530 30 S HA 0.520 4.990 4.470 0.001 0.000 0.322 30 S C -0.947 173.771 174.600 0.198 0.000 1.085 30 S CA -0.633 57.722 58.200 0.259 0.000 1.096 30 S CB 0.489 63.762 63.200 0.122 0.000 0.988 30 S HN 0.394 nan 8.310 nan 0.000 0.466 31 R N 4.113 124.703 120.500 0.151 0.000 2.215 31 R HA 0.428 4.769 4.340 0.001 0.000 0.337 31 R C -0.497 175.874 176.300 0.117 0.000 1.010 31 R CA -0.655 55.511 56.100 0.109 0.000 0.871 31 R CB 0.585 30.925 30.300 0.067 0.000 1.134 31 R HN 0.541 nan 8.270 nan 0.000 0.477 32 N N 1.097 119.887 118.700 0.150 0.000 2.483 32 N HA 0.396 5.136 4.740 0.001 0.000 0.285 32 N C -0.858 174.717 175.510 0.108 0.000 1.210 32 N CA -0.708 52.423 53.050 0.135 0.000 0.931 32 N CB 2.022 40.610 38.487 0.168 0.000 1.220 32 N HN 0.079 nan 8.380 nan 0.000 0.542 33 V N 0.584 120.553 119.914 0.092 0.000 2.376 33 V HA 0.218 4.338 4.120 0.001 0.000 0.287 33 V C 0.145 176.289 176.094 0.083 0.000 1.015 33 V CA -0.720 61.625 62.300 0.075 0.000 0.834 33 V CB 1.145 33.005 31.823 0.061 0.000 1.001 33 V HN 0.597 nan 8.190 nan 0.000 0.428 34 E N 3.666 123.923 120.200 0.095 0.000 2.313 34 E HA 0.514 4.865 4.350 0.001 0.000 0.276 34 E C -1.198 175.465 176.600 0.107 0.000 1.031 34 E CA -0.368 56.103 56.400 0.118 0.000 0.857 34 E CB 1.607 31.392 29.700 0.142 0.000 1.040 34 E HN 0.475 nan 8.360 nan 0.000 0.408 35 V N 4.593 124.577 119.914 0.116 0.000 2.448 35 V HA 0.261 4.381 4.120 0.001 0.000 0.295 35 V C -0.379 175.734 176.094 0.032 0.000 1.025 35 V CA -0.576 61.764 62.300 0.067 0.000 0.859 35 V CB 1.481 33.334 31.823 0.050 0.000 0.988 35 V HN 0.724 nan 8.190 nan 0.000 0.431 36 E N 5.104 125.271 120.200 -0.055 0.000 2.165 36 E HA 0.560 4.910 4.350 0.001 0.000 0.266 36 E C -1.425 175.030 176.600 -0.241 0.000 0.889 36 E CA -0.602 55.617 56.400 -0.302 0.000 0.756 36 E CB 1.571 31.154 29.700 -0.194 0.000 1.131 36 E HN 0.647 nan 8.360 nan 0.000 0.411 37 I N 4.517 124.910 120.570 -0.295 0.000 2.354 37 I HA 0.267 4.437 4.170 0.001 0.000 0.292 37 I C -0.572 175.441 176.117 -0.174 0.000 0.989 37 I CA -0.997 60.203 61.300 -0.168 0.000 1.188 37 I CB 1.812 39.746 38.000 -0.109 0.000 1.342 37 I HN 0.307 nan 8.210 nan 0.000 0.457 38 V N 7.300 127.149 119.914 -0.107 0.000 2.398 38 V HA 0.367 4.488 4.120 0.001 0.000 0.286 38 V C -0.091 175.974 176.094 -0.048 0.000 1.026 38 V CA -0.621 61.633 62.300 -0.077 0.000 0.868 38 V CB 1.633 33.425 31.823 -0.052 0.000 0.982 38 V HN 0.365 nan 8.190 nan 0.000 0.443 39 L N 3.978 125.177 121.223 -0.040 0.000 2.344 39 L HA 0.419 4.759 4.340 0.001 0.000 0.272 39 L C 1.678 178.539 176.870 -0.015 0.000 1.035 39 L CA 0.025 54.850 54.840 -0.024 0.000 0.807 39 L CB 1.356 43.401 42.059 -0.022 0.000 1.237 39 L HN 0.832 nan 8.230 nan 0.000 0.442 40 E N -0.155 120.038 120.200 -0.010 0.000 2.209 40 E HA -0.226 4.124 4.350 0.001 0.000 0.196 40 E C 1.325 177.923 176.600 -0.004 0.000 0.993 40 E CA 1.461 57.857 56.400 -0.006 0.000 0.819 40 E CB -0.088 29.610 29.700 -0.005 0.000 0.745 40 E HN 0.653 nan 8.360 nan 0.000 0.477 41 S N -0.255 115.443 115.700 -0.004 0.000 2.515 41 S HA 0.144 4.615 4.470 0.001 0.000 0.231 41 S C 1.734 176.335 174.600 0.002 0.000 0.987 41 S CA 0.612 58.812 58.200 -0.001 0.000 0.936 41 S CB 0.041 63.240 63.200 -0.001 0.000 0.766 41 S HN 0.659 nan 8.310 nan 0.000 0.528 42 G N -0.070 108.730 108.800 0.000 0.000 2.213 42 G HA2 -0.221 3.740 3.960 0.001 0.000 0.226 42 G HA3 -0.221 3.740 3.960 0.001 0.000 0.226 42 G C 0.070 174.975 174.900 0.009 0.000 0.992 42 G CA -0.114 44.989 45.100 0.006 0.000 0.632 42 G HN 0.620 nan 8.290 nan 0.000 0.511 43 V N 1.465 121.381 119.914 0.002 0.000 2.740 43 V HA 0.420 4.540 4.120 0.001 0.000 0.303 43 V C 0.584 176.668 176.094 -0.017 0.000 1.054 43 V CA 0.509 62.812 62.300 0.004 0.000 1.106 43 V CB 1.388 33.209 31.823 -0.003 0.000 0.957 43 V HN 0.328 nan 8.190 nan 0.000 0.486 44 K N 3.070 123.468 120.400 -0.005 0.000 2.376 44 K HA 0.611 4.931 4.320 0.001 0.000 0.257 44 K C -0.007 176.508 176.600 -0.143 0.000 0.939 44 K CA -0.390 55.836 56.287 -0.102 0.000 0.809 44 K CB 2.091 34.562 32.500 -0.048 0.000 1.121 44 K HN 0.854 nan 8.250 nan 0.000 0.425 45 G N 2.082 110.717 108.800 -0.275 0.000 2.388 45 G HA2 0.509 4.469 3.960 0.001 0.000 0.330 45 G HA3 0.509 4.469 3.960 0.001 0.000 0.330 45 G C -1.381 173.300 174.900 -0.364 0.000 1.142 45 G CA -0.277 44.715 45.100 -0.179 0.000 0.908 45 G HN 0.404 nan 8.290 nan 0.000 0.473 46 Y N -0.112 120.237 120.300 0.082 0.000 2.485 46 Y HA 0.700 5.250 4.550 0.000 0.000 0.345 46 Y C 0.710 176.732 175.900 0.204 0.000 0.998 46 Y CA -0.325 57.842 58.100 0.111 0.000 1.059 46 Y CB 2.945 41.454 38.460 0.081 0.000 1.234 46 Y HN 0.840 nan 8.280 nan 0.000 0.461 47 G N 0.903 109.881 108.800 0.297 0.000 2.695 47 G HA2 0.583 4.543 3.960 0.001 0.000 0.290 47 G HA3 0.583 4.543 3.960 0.001 0.000 0.290 47 G C -2.070 172.913 174.900 0.137 0.000 1.410 47 G CA -0.816 44.428 45.100 0.239 0.000 0.844 47 G HN 0.496 nan 8.290 nan 0.000 0.478 48 E N -0.488 119.746 120.200 0.057 0.000 2.275 48 E HA 0.595 4.945 4.350 0.001 0.000 0.270 48 E C -0.858 175.755 176.600 0.021 0.000 0.882 48 E CA -0.991 55.434 56.400 0.041 0.000 0.758 48 E CB 1.996 31.699 29.700 0.005 0.000 1.195 48 E HN 0.732 nan 8.360 nan 0.000 0.419 49 A N 3.215 126.061 122.820 0.044 0.000 2.256 49 A HA 0.387 4.708 4.320 0.001 0.000 0.317 49 A C -0.481 177.133 177.584 0.050 0.000 1.318 49 A CA -0.491 51.572 52.037 0.043 0.000 0.894 49 A CB 1.264 20.300 19.000 0.061 0.000 1.165 49 A HN 0.333 nan 8.150 nan 0.000 0.525 50 S N 5.285 121.005 115.700 0.033 0.000 2.512 50 S HA 0.483 4.953 4.470 0.001 0.000 0.291 50 S C -2.324 172.308 174.600 0.053 0.000 1.151 50 S CA -1.567 56.659 58.200 0.043 0.000 1.120 50 S CB 0.179 63.389 63.200 0.017 0.000 1.029 50 S HN 0.644 nan 8.310 nan 0.000 0.485 51 P HA 0.173 nan 4.420 nan 0.000 0.272 51 P C -0.771 176.581 177.300 0.087 0.000 1.230 51 P CA -0.305 62.845 63.100 0.084 0.000 0.788 51 P CB 1.050 32.812 31.700 0.103 0.000 0.949 52 S N 1.576 117.329 115.700 0.088 0.000 2.733 52 S HA 0.303 4.773 4.470 0.001 0.000 0.294 52 S C 0.272 174.950 174.600 0.130 0.000 1.149 52 S CA -0.635 57.621 58.200 0.094 0.000 1.034 52 S CB -0.061 63.167 63.200 0.046 0.000 1.015 52 S HN 0.323 nan 8.310 nan 0.000 0.486 53 F N 5.777 125.725 119.950 -0.004 0.000 2.128 53 F HA 0.142 4.670 4.527 0.001 0.000 0.295 53 F C 2.276 178.065 175.800 -0.019 0.000 1.100 53 F CA 1.695 59.688 58.000 -0.013 0.000 1.260 53 F CB -0.231 38.764 39.000 -0.009 0.000 1.009 53 F HN 0.719 nan 8.300 nan 0.000 0.476 54 R N -0.103 120.376 120.500 -0.036 0.000 2.073 54 R HA -0.117 4.223 4.340 0.001 0.000 0.234 54 R C 1.914 178.132 176.300 -0.137 0.000 1.134 54 R CA 2.203 58.223 56.100 -0.134 0.000 0.952 54 R CB -0.582 29.700 30.300 -0.031 0.000 0.850 54 R HN 0.276 nan 8.270 nan 0.000 0.433 55 V N 1.247 121.118 119.914 -0.072 0.000 2.331 55 V HA -0.086 4.035 4.120 0.001 0.000 0.242 55 V C 1.440 177.494 176.094 -0.067 0.000 1.034 55 V CA 1.612 63.875 62.300 -0.062 0.000 1.027 55 V CB -0.361 31.443 31.823 -0.031 0.000 0.667 55 V HN 0.400 nan 8.190 nan 0.000 0.457 56 N N -0.098 118.572 118.700 -0.050 0.000 2.299 56 N HA 0.131 4.871 4.740 0.001 0.000 0.187 56 N C 1.556 177.017 175.510 -0.082 0.000 1.099 56 N CA 0.988 54.011 53.050 -0.045 0.000 0.867 56 N CB 0.951 39.432 38.487 -0.010 0.000 0.974 56 N HN 0.561 nan 8.380 nan 0.000 0.477 57 G N 1.257 109.973 108.800 -0.139 0.000 2.155 57 G HA2 -0.295 3.665 3.960 0.001 0.000 0.257 57 G HA3 -0.295 3.665 3.960 0.001 0.000 0.257 57 G C -0.150 174.769 174.900 0.032 0.000 0.983 57 G CA 0.270 45.245 45.100 -0.207 0.000 0.676 57 G HN 0.423 nan 8.290 nan 0.000 0.528 58 E N -0.279 119.976 120.200 0.092 0.000 2.349 58 E HA 0.663 5.013 4.350 0.001 0.000 0.262 58 E C 0.539 177.284 176.600 0.243 0.000 1.088 58 E CA -0.431 56.037 56.400 0.114 0.000 0.899 58 E CB 0.772 30.517 29.700 0.075 0.000 1.044 58 E HN 0.312 nan 8.360 nan 0.000 0.420 59 R N 1.137 121.723 120.500 0.144 0.000 2.514 59 R HA 0.120 4.460 4.340 0.001 0.000 0.296 59 R C 0.453 176.801 176.300 0.081 0.000 1.012 59 R CA -0.361 55.779 56.100 0.066 0.000 0.897 59 R CB 1.769 32.059 30.300 -0.016 0.000 1.184 59 R HN 0.406 nan 8.270 nan 0.000 0.440 60 V N 3.210 123.160 119.914 0.061 0.000 2.439 60 V HA -0.325 3.795 4.120 0.001 0.000 0.253 60 V C 1.220 177.349 176.094 0.058 0.000 1.074 60 V CA 2.387 64.727 62.300 0.067 0.000 1.076 60 V CB 0.021 31.874 31.823 0.050 0.000 0.664 60 V HN 0.743 nan 8.190 nan 0.000 0.461 61 E N 0.861 121.083 120.200 0.037 0.000 2.150 61 E HA -0.016 4.334 4.350 0.001 0.000 0.193 61 E C 2.242 178.876 176.600 0.057 0.000 0.985 61 E CA 1.369 57.787 56.400 0.031 0.000 0.814 61 E CB -0.648 29.057 29.700 0.008 0.000 0.752 61 E HN 0.710 nan 8.360 nan 0.000 0.466 62 A N 0.531 123.411 122.820 0.101 0.000 1.929 62 A HA -0.092 4.229 4.320 0.001 0.000 0.216 62 A C 2.017 179.720 177.584 0.200 0.000 1.176 62 A CA 0.852 52.997 52.037 0.180 0.000 0.628 62 A CB -0.448 18.706 19.000 0.256 0.000 0.816 62 A HN 0.149 nan 8.150 nan 0.000 0.444 63 L N -0.291 121.047 121.223 0.192 0.000 2.017 63 L HA -0.152 4.189 4.340 0.001 0.000 0.208 63 L C 2.498 179.356 176.870 -0.019 0.000 1.073 63 L CA 1.546 56.443 54.840 0.095 0.000 0.745 63 L CB -0.677 41.459 42.059 0.129 0.000 0.894 63 L HN 0.373 nan 8.230 nan 0.000 0.432 64 L N -1.143 120.087 121.223 0.012 0.000 2.083 64 L HA -0.205 4.135 4.340 0.001 0.000 0.209 64 L C 2.598 179.451 176.870 -0.029 0.000 1.083 64 L CA 1.148 55.983 54.840 -0.008 0.000 0.752 64 L CB -0.879 41.184 42.059 0.006 0.000 0.899 64 L HN 0.276 nan 8.230 nan 0.000 0.433 65 A N 0.683 123.491 122.820 -0.020 0.000 2.070 65 A HA -0.126 4.195 4.320 0.001 0.000 0.220 65 A C 1.932 179.475 177.584 -0.067 0.000 1.159 65 A CA 1.477 53.498 52.037 -0.027 0.000 0.656 65 A CB -0.778 18.224 19.000 0.004 0.000 0.800 65 A HN 0.630 nan 8.150 nan 0.000 0.453 66 I N -3.729 116.760 120.570 -0.135 0.000 3.884 66 I HA 0.262 4.433 4.170 0.001 0.000 0.330 66 I C 1.247 177.267 176.117 -0.161 0.000 1.451 66 I CA 0.347 61.531 61.300 -0.192 0.000 1.165 66 I CB -0.030 37.732 38.000 -0.397 0.000 1.097 66 I HN 0.327 nan 8.210 nan 0.000 0.404 67 E N 2.252 122.388 120.200 -0.105 0.000 2.049 67 E HA -0.324 4.026 4.350 0.001 0.000 0.198 67 E C 1.758 178.317 176.600 -0.067 0.000 1.007 67 E CA 1.829 58.182 56.400 -0.077 0.000 0.809 67 E CB -0.127 29.544 29.700 -0.047 0.000 0.749 67 E HN 0.696 nan 8.360 nan 0.000 0.450 68 N N 0.011 118.676 118.700 -0.057 0.000 2.149 68 N HA -0.170 4.570 4.740 0.001 0.000 0.188 68 N C 1.743 177.223 175.510 -0.051 0.000 1.019 68 N CA 1.292 54.315 53.050 -0.045 0.000 0.857 68 N CB -0.103 38.363 38.487 -0.035 0.000 0.997 68 N HN 0.268 nan 8.380 nan 0.000 0.426 69 A N 0.602 123.379 122.820 -0.071 0.000 1.898 69 A HA -0.056 4.265 4.320 0.001 0.000 0.216 69 A C 2.515 180.057 177.584 -0.071 0.000 1.181 69 A CA 1.188 53.182 52.037 -0.072 0.000 0.620 69 A CB -0.721 18.218 19.000 -0.101 0.000 0.819 69 A HN 0.158 nan 8.150 nan 0.000 0.442 70 V N 0.088 119.947 119.914 -0.091 0.000 2.295 70 V HA -0.263 3.858 4.120 0.001 0.000 0.246 70 V C 2.651 178.721 176.094 -0.040 0.000 1.049 70 V CA 2.301 64.558 62.300 -0.072 0.000 1.024 70 V CB -0.817 30.955 31.823 -0.085 0.000 0.648 70 V HN 0.640 nan 8.190 nan 0.000 0.447 71 R N -0.112 120.365 120.500 -0.038 0.000 2.073 71 R HA -0.200 4.141 4.340 0.001 0.000 0.234 71 R C 2.439 178.729 176.300 -0.018 0.000 1.134 71 R CA 1.746 57.831 56.100 -0.025 0.000 0.952 71 R CB -0.308 29.976 30.300 -0.026 0.000 0.850 71 R HN 0.485 nan 8.270 nan 0.000 0.433 72 E N 0.551 120.738 120.200 -0.020 0.000 2.204 72 E HA -0.179 4.172 4.350 0.001 0.000 0.194 72 E C 1.862 178.458 176.600 -0.006 0.000 0.989 72 E CA 1.132 57.524 56.400 -0.013 0.000 0.824 72 E CB -0.012 29.679 29.700 -0.015 0.000 0.756 72 E HN 0.425 nan 8.360 nan 0.000 0.477 73 M N -0.021 119.575 119.600 -0.008 0.000 2.175 73 M HA -0.094 4.386 4.480 0.001 0.000 0.264 73 M C 2.201 178.510 176.300 0.016 0.000 1.063 73 M CA 1.314 56.617 55.300 0.004 0.000 1.119 73 M CB -0.022 32.579 32.600 0.003 0.000 1.377 73 M HN 0.165 nan 8.290 nan 0.000 0.415 74 I N -4.800 115.778 120.570 0.014 0.000 4.240 74 I HA 0.245 4.416 4.170 0.001 0.000 0.331 74 I C -0.086 176.039 176.117 0.013 0.000 1.381 74 I CA -0.379 60.935 61.300 0.023 0.000 1.136 74 I CB 0.077 38.100 38.000 0.037 0.000 1.137 74 I HN -0.222 nan 8.210 nan 0.000 0.411 75 T N 2.705 117.262 114.554 0.004 0.000 2.902 75 T HA 0.369 4.719 4.350 0.001 0.000 0.301 75 T C 1.245 175.946 174.700 0.002 0.000 1.012 75 T CA 1.302 63.402 62.100 -0.000 0.000 1.151 75 T CB 0.946 69.811 68.868 -0.005 0.000 0.946 75 T HN 0.757 nan 8.240 nan 0.000 0.542 76 G N 2.921 111.721 108.800 0.001 0.000 2.213 76 G HA2 -0.208 3.752 3.960 0.001 0.000 0.236 76 G HA3 -0.208 3.752 3.960 0.001 0.000 0.236 76 G C 0.190 175.092 174.900 0.003 0.000 0.991 76 G CA -0.393 44.707 45.100 0.001 0.000 0.629 76 G HN 0.706 nan 8.290 nan 0.000 0.517 77 I N 1.689 122.263 120.570 0.007 0.000 2.472 77 I HA 0.298 4.468 4.170 0.001 0.000 0.290 77 I C 0.084 176.206 176.117 0.008 0.000 1.016 77 I CA -0.667 60.639 61.300 0.009 0.000 1.348 77 I CB 1.077 39.089 38.000 0.019 0.000 1.417 77 I HN 0.030 nan 8.210 nan 0.000 0.521 78 D N 4.505 124.908 120.400 0.004 0.000 2.308 78 D HA 0.072 4.713 4.640 0.001 0.000 0.251 78 D C 1.084 177.393 176.300 0.015 0.000 1.127 78 D CA -0.274 53.728 54.000 0.004 0.000 0.876 78 D CB 1.954 42.753 40.800 -0.002 0.000 1.176 78 D HN 0.400 nan 8.370 nan 0.000 0.446 79 V N 3.282 123.209 119.914 0.021 0.000 2.867 79 V HA -0.200 3.920 4.120 0.001 0.000 0.260 79 V C 2.111 178.249 176.094 0.074 0.000 1.099 79 V CA 1.647 63.973 62.300 0.042 0.000 1.122 79 V CB -0.926 30.908 31.823 0.017 0.000 0.708 79 V HN 0.637 nan 8.190 nan 0.000 0.490 80 R N 1.053 121.579 120.500 0.044 0.000 2.237 80 R HA 0.017 4.357 4.340 0.001 0.000 0.219 80 R C 0.884 177.189 176.300 0.007 0.000 1.080 80 R CA 1.434 57.567 56.100 0.054 0.000 0.995 80 R CB -0.617 29.694 30.300 0.018 0.000 0.875 80 R HN 0.544 nan 8.270 nan 0.000 0.462 81 N N 1.388 120.071 118.700 -0.029 0.000 2.558 81 N HA -0.005 4.735 4.740 0.001 0.000 0.281 81 N C 0.062 175.483 175.510 -0.148 0.000 1.219 81 N CA -0.218 52.760 53.050 -0.120 0.000 0.942 81 N CB 0.455 38.898 38.487 -0.073 0.000 1.241 81 N HN 0.439 nan 8.380 nan 0.000 0.511 82 Y N -0.161 120.037 120.300 -0.171 0.000 2.315 82 Y HA -0.073 4.477 4.550 0.000 0.000 0.288 82 Y C 2.031 177.680 175.900 -0.419 0.000 1.154 82 Y CA 0.977 58.909 58.100 -0.279 0.000 1.229 82 Y CB -0.475 37.751 38.460 -0.391 0.000 0.980 82 Y HN 0.107 nan 8.280 nan 0.000 0.540 83 A N 1.395 123.746 122.820 -0.783 0.000 1.972 83 A HA -0.142 4.179 4.320 0.001 0.000 0.219 83 A C 2.321 179.829 177.584 -0.126 0.000 1.169 83 A CA 1.455 53.200 52.037 -0.487 0.000 0.635 83 A CB -0.597 18.119 19.000 -0.474 0.000 0.810 83 A HN 0.574 nan 8.150 nan 0.000 0.446 84 R N -0.585 119.850 120.500 -0.108 0.000 2.075 84 R HA 0.017 4.357 4.340 0.001 0.000 0.232 84 R C 1.903 178.250 176.300 0.078 0.000 1.126 84 R CA 1.504 57.599 56.100 -0.007 0.000 0.963 84 R CB -0.437 29.850 30.300 -0.021 0.000 0.858 84 R HN 0.546 nan 8.270 nan 0.000 0.435 85 I N 0.087 120.723 120.570 0.110 0.000 2.315 85 I HA -0.249 3.921 4.170 0.001 0.000 0.248 85 I C 1.752 178.083 176.117 0.357 0.000 1.117 85 I CA 1.043 62.466 61.300 0.205 0.000 1.404 85 I CB -0.173 37.963 38.000 0.227 0.000 1.071 85 I HN 0.033 nan 8.210 nan 0.000 0.419 86 F N 1.128 121.140 119.950 0.104 0.000 2.146 86 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 86 F C 2.601 178.457 175.800 0.094 0.000 1.096 86 F CA 1.403 59.473 58.000 0.116 0.000 1.275 86 F CB -0.938 38.152 39.000 0.151 0.000 1.008 86 F HN 0.139 nan 8.300 nan 0.000 0.480 87 E N 0.508 120.875 120.200 0.277 0.000 2.051 87 E HA -0.208 4.142 4.350 0.001 0.000 0.192 87 E C 2.366 179.056 176.600 0.150 0.000 0.991 87 E CA 1.511 58.017 56.400 0.178 0.000 0.799 87 E CB -0.270 29.503 29.700 0.122 0.000 0.748 87 E HN 0.360 nan 8.360 nan 0.000 0.449 88 I N 1.024 121.675 120.570 0.135 0.000 2.163 88 I HA -0.272 3.899 4.170 0.001 0.000 0.243 88 I C 2.598 178.780 176.117 0.108 0.000 1.085 88 I CA 1.771 63.135 61.300 0.107 0.000 1.347 88 I CB -0.523 37.529 38.000 0.087 0.000 1.044 88 I HN 0.311 nan 8.210 nan 0.000 0.408 89 T N -2.704 111.921 114.554 0.118 0.000 3.051 89 T HA -0.115 4.235 4.350 0.001 0.000 0.269 89 T C 1.333 176.095 174.700 0.104 0.000 1.127 89 T CA 0.869 63.024 62.100 0.091 0.000 1.107 89 T CB -0.390 68.522 68.868 0.073 0.000 0.898 89 T HN 0.206 nan 8.240 nan 0.000 0.517 90 D N 1.624 122.103 120.400 0.132 0.000 2.310 90 D HA 0.008 4.649 4.640 0.001 0.000 0.212 90 D C 2.194 178.636 176.300 0.236 0.000 0.965 90 D CA 0.478 54.578 54.000 0.166 0.000 0.879 90 D CB -0.186 40.716 40.800 0.171 0.000 0.921 90 D HN 0.482 nan 8.370 nan 0.000 0.510 91 R N -0.065 120.551 120.500 0.194 0.000 2.237 91 R HA 0.052 4.392 4.340 0.001 0.000 0.219 91 R C 1.049 177.417 176.300 0.113 0.000 1.080 91 R CA 0.291 56.517 56.100 0.210 0.000 0.995 91 R CB -0.025 30.353 30.300 0.129 0.000 0.875 91 R HN 0.192 nan 8.270 nan 0.000 0.462 92 L N 2.197 123.488 121.223 0.114 0.000 2.939 92 L HA 0.090 4.430 4.340 0.001 0.000 0.239 92 L C 0.874 177.828 176.870 0.140 0.000 1.325 92 L CA -0.391 54.514 54.840 0.110 0.000 1.170 92 L CB -0.384 41.745 42.059 0.115 0.000 1.538 92 L HN 0.163 nan 8.230 nan 0.000 0.452 93 F N -1.346 118.683 119.950 0.132 0.000 2.451 93 F HA 0.093 4.621 4.527 0.001 0.000 0.299 93 F C 1.801 177.617 175.800 0.027 0.000 1.101 93 F CA 0.546 58.593 58.000 0.078 0.000 1.436 93 F CB -0.774 38.264 39.000 0.064 0.000 1.074 93 F HN 0.052 nan 8.300 nan 0.000 0.553 94 G N -0.821 107.785 108.800 -0.323 0.000 2.985 94 G HA2 0.089 4.050 3.960 0.001 0.000 0.209 94 G HA3 0.089 4.050 3.960 0.001 0.000 0.209 94 G C -0.018 174.505 174.900 -0.629 0.000 1.165 94 G CA -0.014 44.823 45.100 -0.439 0.000 0.776 94 G HN 0.401 nan 8.290 nan 0.000 0.541 95 F N 0.466 120.389 119.950 -0.046 0.000 2.566 95 F HA 0.290 4.817 4.527 0.000 0.000 0.347 95 F C -1.404 174.401 175.800 0.009 0.000 1.515 95 F CA -1.897 56.096 58.000 -0.013 0.000 1.103 95 F CB 1.815 40.797 39.000 -0.029 0.000 1.385 95 F HN -0.090 nan 8.300 nan 0.000 0.560 96 P HA -0.254 nan 4.420 nan 0.000 0.216 96 P C 1.715 179.060 177.300 0.074 0.000 1.153 96 P CA 2.099 65.257 63.100 0.097 0.000 0.858 96 P CB 0.122 31.862 31.700 0.066 0.000 0.789 97 S N -0.475 115.273 115.700 0.080 0.000 2.382 97 S HA -0.149 4.321 4.470 0.001 0.000 0.228 97 S C 2.073 176.712 174.600 0.064 0.000 1.027 97 S CA 1.053 59.289 58.200 0.059 0.000 0.991 97 S CB -1.602 61.638 63.200 0.067 0.000 0.823 97 S HN 0.002 nan 8.310 nan 0.000 0.469 98 L N 2.171 123.455 121.223 0.101 0.000 2.109 98 L HA 0.147 4.487 4.340 0.001 0.000 0.207 98 L C 2.552 179.452 176.870 0.050 0.000 1.086 98 L CA 1.817 56.700 54.840 0.071 0.000 0.760 98 L CB -0.960 41.138 42.059 0.064 0.000 0.910 98 L HN 0.415 nan 8.230 nan 0.000 0.437 99 K N -0.549 119.889 120.400 0.064 0.000 2.044 99 K HA -0.226 4.094 4.320 0.001 0.000 0.210 99 K C 1.949 178.543 176.600 -0.009 0.000 1.049 99 K CA 1.662 57.968 56.287 0.032 0.000 0.927 99 K CB -0.228 32.303 32.500 0.052 0.000 0.713 99 K HN 0.370 nan 8.250 nan 0.000 0.443 100 A N 1.092 123.908 122.820 -0.006 0.000 1.865 100 A HA -0.123 4.198 4.320 0.001 0.000 0.217 100 A C 2.397 180.001 177.584 0.034 0.000 1.191 100 A CA 2.094 54.117 52.037 -0.023 0.000 0.623 100 A CB -0.996 17.981 19.000 -0.038 0.000 0.826 100 A HN 0.538 nan 8.150 nan 0.000 0.444 101 A N -0.765 122.083 122.820 0.046 0.000 1.902 101 A HA -0.000 4.320 4.320 0.001 0.000 0.217 101 A C 2.236 179.884 177.584 0.107 0.000 1.181 101 A CA 1.868 53.956 52.037 0.086 0.000 0.623 101 A CB -0.880 18.158 19.000 0.065 0.000 0.818 101 A HN 0.411 nan 8.150 nan 0.000 0.443 102 V N -0.163 119.789 119.914 0.064 0.000 2.379 102 V HA -0.272 3.848 4.120 0.001 0.000 0.245 102 V C 2.609 178.750 176.094 0.080 0.000 1.044 102 V CA 2.100 64.435 62.300 0.058 0.000 1.036 102 V CB -0.843 31.002 31.823 0.037 0.000 0.664 102 V HN 0.629 nan 8.190 nan 0.000 0.453 103 Q N -1.109 118.714 119.800 0.039 0.000 2.079 103 Q HA -0.193 4.147 4.340 0.001 0.000 0.200 103 Q C 2.163 178.236 176.000 0.123 0.000 0.974 103 Q CA 1.950 57.755 55.803 0.003 0.000 0.840 103 Q CB -0.229 28.244 28.738 -0.442 0.000 0.898 103 Q HN 0.651 nan 8.270 nan 0.000 0.430 104 F N 1.087 121.044 119.950 0.012 0.000 2.146 104 F HA -0.110 4.417 4.527 0.000 0.000 0.298 104 F C 2.192 178.021 175.800 0.049 0.000 1.096 104 F CA 1.182 59.211 58.000 0.048 0.000 1.275 104 F CB -0.284 38.734 39.000 0.031 0.000 1.008 104 F HN -0.004 nan 8.300 nan 0.000 0.480 105 A N -0.632 122.284 122.820 0.160 0.000 1.978 105 A HA -0.207 4.113 4.320 0.001 0.000 0.220 105 A C 2.170 179.717 177.584 -0.062 0.000 1.170 105 A CA 2.313 54.384 52.037 0.056 0.000 0.636 105 A CB -1.429 17.603 19.000 0.054 0.000 0.810 105 A HN 0.444 nan 8.150 nan 0.000 0.448 106 T N 0.327 114.872 114.554 -0.015 0.000 2.708 106 T HA -0.061 4.290 4.350 0.001 0.000 0.266 106 T C 1.748 176.387 174.700 -0.101 0.000 1.037 106 T CA 1.443 63.542 62.100 -0.002 0.000 1.146 106 T CB -0.326 68.626 68.868 0.139 0.000 0.865 106 T HN 0.405 nan 8.240 nan 0.000 0.435 107 L N 0.794 121.898 121.223 -0.199 0.000 2.217 107 L HA -0.051 4.290 4.340 0.001 0.000 0.211 107 L C 2.477 179.111 176.870 -0.395 0.000 1.107 107 L CA 1.086 55.719 54.840 -0.344 0.000 0.783 107 L CB -0.524 41.287 42.059 -0.414 0.000 0.919 107 L HN 0.239 nan 8.230 nan 0.000 0.442 108 D N 0.424 120.546 120.400 -0.464 0.000 2.117 108 D HA -0.158 4.483 4.640 0.001 0.000 0.198 108 D C 2.142 178.351 176.300 -0.151 0.000 0.982 108 D CA 1.402 55.208 54.000 -0.324 0.000 0.828 108 D CB 0.253 40.947 40.800 -0.176 0.000 0.967 108 D HN 0.219 nan 8.370 nan 0.000 0.464 109 A N -0.062 122.684 122.820 -0.124 0.000 1.897 109 A HA -0.018 4.302 4.320 0.001 0.000 0.215 109 A C 2.106 179.649 177.584 -0.068 0.000 1.181 109 A CA 1.105 53.097 52.037 -0.075 0.000 0.620 109 A CB -0.800 18.158 19.000 -0.069 0.000 0.821 109 A HN 0.359 nan 8.150 nan 0.000 0.443 110 L N 1.114 122.282 121.223 -0.092 0.000 1.994 110 L HA -0.162 4.178 4.340 0.001 0.000 0.208 110 L C 2.712 179.540 176.870 -0.070 0.000 1.071 110 L CA 2.999 57.794 54.840 -0.075 0.000 0.745 110 L CB -0.889 41.107 42.059 -0.105 0.000 0.892 110 L HN 0.482 nan 8.230 nan 0.000 0.431 111 S N -1.449 114.189 115.700 -0.103 0.000 2.400 111 S HA -0.274 4.196 4.470 0.001 0.000 0.232 111 S C 1.870 176.454 174.600 -0.027 0.000 1.025 111 S CA 1.389 59.548 58.200 -0.067 0.000 0.993 111 S CB -0.711 62.431 63.200 -0.097 0.000 0.808 111 S HN 0.683 nan 8.310 nan 0.000 0.478 112 Q N 0.997 120.779 119.800 -0.030 0.000 2.079 112 Q HA -0.055 4.286 4.340 0.001 0.000 0.200 112 Q C 2.322 178.321 176.000 -0.000 0.000 0.974 112 Q CA 1.463 57.264 55.803 -0.003 0.000 0.840 112 Q CB -0.191 28.549 28.738 0.004 0.000 0.898 112 Q HN 0.722 nan 8.270 nan 0.000 0.430 113 E N 0.425 120.620 120.200 -0.009 0.000 2.204 113 E HA -0.123 4.228 4.350 0.001 0.000 0.194 113 E C 1.548 178.147 176.600 -0.002 0.000 0.989 113 E CA 0.648 57.045 56.400 -0.004 0.000 0.824 113 E CB 0.075 29.771 29.700 -0.007 0.000 0.756 113 E HN 0.342 nan 8.360 nan 0.000 0.477 114 L N 0.024 121.245 121.223 -0.004 0.000 2.612 114 L HA 0.151 4.491 4.340 0.001 0.000 0.230 114 L C 1.076 177.949 176.870 0.005 0.000 1.140 114 L CA 0.108 54.949 54.840 0.000 0.000 0.896 114 L CB -0.103 41.955 42.059 -0.001 0.000 1.065 114 L HN 0.193 nan 8.230 nan 0.000 0.447 115 G N 0.815 109.620 108.800 0.009 0.000 2.273 115 G HA2 -0.292 3.668 3.960 0.001 0.000 0.280 115 G HA3 -0.292 3.668 3.960 0.001 0.000 0.280 115 G C 0.202 175.118 174.900 0.027 0.000 1.047 115 G CA 0.762 45.871 45.100 0.016 0.000 0.869 115 G HN 0.376 nan 8.290 nan 0.000 0.502 116 T N -1.836 112.743 114.554 0.043 0.000 2.590 116 T HA 0.685 5.035 4.350 0.001 0.000 0.282 116 T C -0.616 174.160 174.700 0.127 0.000 0.989 116 T CA 0.045 62.200 62.100 0.092 0.000 1.091 116 T CB 1.256 70.175 68.868 0.086 0.000 1.460 116 T HN 0.335 nan 8.240 nan 0.000 0.499 117 Q N 0.240 120.182 119.800 0.237 0.000 2.399 117 Q HA 0.510 4.850 4.340 0.001 0.000 0.276 117 Q C 1.103 177.125 176.000 0.036 0.000 1.098 117 Q CA -0.891 54.995 55.803 0.138 0.000 0.827 117 Q CB 2.188 31.079 28.738 0.255 0.000 1.386 117 Q HN 0.409 nan 8.270 nan 0.000 0.443 118 V N 0.289 120.098 119.914 -0.175 0.000 2.287 118 V HA -0.339 3.781 4.120 0.001 0.000 0.248 118 V C 2.356 178.464 176.094 0.023 0.000 1.053 118 V CA 2.489 64.686 62.300 -0.172 0.000 1.027 118 V CB -1.003 30.605 31.823 -0.358 0.000 0.646 118 V HN 1.100 nan 8.190 nan 0.000 0.447 119 C N -0.475 118.951 119.300 0.210 0.000 2.401 119 C HA -0.239 4.221 4.460 0.001 0.000 0.276 119 C C 2.517 177.451 174.990 -0.093 0.000 1.233 119 C CA 0.851 59.901 59.018 0.054 0.000 1.753 119 C CB -1.746 25.946 27.740 -0.081 0.000 2.029 119 C HN 0.545 nan 8.230 nan 0.000 0.478 120 Y N 0.846 121.202 120.300 0.094 0.000 2.242 120 Y HA 0.060 4.611 4.550 0.000 0.000 0.291 120 Y C 2.490 178.395 175.900 0.009 0.000 1.137 120 Y CA 1.152 59.277 58.100 0.041 0.000 1.181 120 Y CB -0.919 37.565 38.460 0.039 0.000 0.989 120 Y HN 0.224 nan 8.280 nan 0.000 0.527 121 L N -0.526 120.769 121.223 0.120 0.000 2.201 121 L HA -0.111 4.229 4.340 0.001 0.000 0.212 121 L C 1.497 178.371 176.870 0.007 0.000 1.105 121 L CA 1.538 56.397 54.840 0.032 0.000 0.775 121 L CB -0.483 41.543 42.059 -0.056 0.000 0.913 121 L HN 0.196 nan 8.230 nan 0.000 0.440 122 L N -1.786 119.438 121.223 0.001 0.000 2.653 122 L HA 0.327 4.668 4.340 0.001 0.000 0.231 122 L C 1.401 178.250 176.870 -0.036 0.000 1.153 122 L CA 0.565 55.384 54.840 -0.035 0.000 0.933 122 L CB -0.325 41.683 42.059 -0.084 0.000 1.175 122 L HN 0.408 nan 8.230 nan 0.000 0.473 123 G N -0.884 107.927 108.800 0.017 0.000 2.316 123 G HA2 -0.204 3.756 3.960 0.001 0.000 0.203 123 G HA3 -0.204 3.756 3.960 0.001 0.000 0.203 123 G C 0.900 175.841 174.900 0.069 0.000 0.999 123 G CA -0.217 44.899 45.100 0.026 0.000 0.649 123 G HN 0.451 nan 8.290 nan 0.000 0.489 124 G N 0.710 109.551 108.800 0.068 0.000 2.356 124 G HA2 -0.230 3.730 3.960 0.001 0.000 0.296 124 G HA3 -0.230 3.730 3.960 0.001 0.000 0.296 124 G C 0.932 175.876 174.900 0.073 0.000 1.022 124 G CA 1.635 46.798 45.100 0.105 0.000 0.961 124 G HN 1.383 nan 8.290 nan 0.000 0.510 125 K N -0.521 119.886 120.400 0.012 0.000 2.057 125 K HA 0.004 4.325 4.320 0.001 0.000 0.207 125 K C 1.455 178.061 176.600 0.010 0.000 1.049 125 K CA 1.394 57.684 56.287 0.005 0.000 0.931 125 K CB 0.030 32.514 32.500 -0.026 0.000 0.714 125 K HN 0.624 nan 8.250 nan 0.000 0.440 126 R N -0.380 120.118 120.500 -0.004 0.000 2.807 126 R HA 0.233 4.573 4.340 0.001 0.000 0.276 126 R C -0.432 175.857 176.300 -0.019 0.000 0.979 126 R CA -0.589 55.509 56.100 -0.004 0.000 0.928 126 R CB 1.592 31.890 30.300 -0.004 0.000 1.191 126 R HN 0.022 nan 8.270 nan 0.000 0.471 127 D N 0.524 120.921 120.400 -0.006 0.000 2.367 127 D HA 0.012 4.652 4.640 0.001 0.000 0.207 127 D C -0.238 176.042 176.300 -0.033 0.000 1.034 127 D CA 0.878 54.874 54.000 -0.005 0.000 0.861 127 D CB 0.825 41.642 40.800 0.029 0.000 0.943 127 D HN 0.471 nan 8.370 nan 0.000 0.515 128 E N 0.693 120.866 120.200 -0.046 0.000 2.372 128 E HA 0.422 4.772 4.350 0.001 0.000 0.279 128 E C -1.349 175.189 176.600 -0.102 0.000 0.946 128 E CA -0.679 55.680 56.400 -0.068 0.000 0.769 128 E CB 2.017 31.691 29.700 -0.043 0.000 1.230 128 E HN -0.004 nan 8.360 nan 0.000 0.442 129 I N -0.558 119.910 120.570 -0.171 0.000 3.042 129 I HA 0.664 4.834 4.170 0.001 0.000 0.310 129 I C -1.068 174.921 176.117 -0.214 0.000 1.117 129 I CA -0.884 60.233 61.300 -0.305 0.000 1.003 129 I CB 2.248 39.827 38.000 -0.702 0.000 1.228 129 I HN 0.548 nan 8.210 nan 0.000 0.443 130 E N 1.908 122.020 120.200 -0.146 0.000 2.234 130 E HA 0.432 4.782 4.350 0.001 0.000 0.266 130 E C -1.425 175.252 176.600 0.127 0.000 0.877 130 E CA -0.511 55.894 56.400 0.008 0.000 0.758 130 E CB 2.272 32.006 29.700 0.056 0.000 1.170 130 E HN 0.777 nan 8.360 nan 0.000 0.415 131 T N 2.450 117.107 114.554 0.171 0.000 2.945 131 T HA 0.313 4.663 4.350 0.001 0.000 0.286 131 T C -0.575 174.327 174.700 0.337 0.000 1.025 131 T CA -0.654 61.598 62.100 0.254 0.000 1.039 131 T CB 0.976 69.983 68.868 0.232 0.000 1.068 131 T HN 0.626 nan 8.240 nan 0.000 0.497 132 D N 1.556 122.102 120.400 0.242 0.000 2.529 132 D HA 0.496 5.136 4.640 0.001 0.000 0.273 132 D C -0.489 175.776 176.300 -0.058 0.000 1.197 132 D CA -0.596 53.507 54.000 0.173 0.000 1.070 132 D CB 0.624 41.482 40.800 0.098 0.000 1.134 132 D HN 0.516 nan 8.370 nan 0.000 0.590 133 K N -1.503 118.748 120.400 -0.248 0.000 2.464 133 K HA 0.454 4.774 4.320 0.001 0.000 0.253 133 K C -1.309 175.171 176.600 -0.201 0.000 0.933 133 K CA -0.708 55.318 56.287 -0.436 0.000 0.801 133 K CB 1.929 33.818 32.500 -1.018 0.000 1.271 133 K HN 0.499 nan 8.250 nan 0.000 0.430 134 T N 1.723 116.191 114.554 -0.144 0.000 2.882 134 T HA 0.279 4.629 4.350 0.001 0.000 0.287 134 T C -0.625 174.042 174.700 -0.055 0.000 0.992 134 T CA -0.565 61.492 62.100 -0.072 0.000 1.076 134 T CB 1.225 70.066 68.868 -0.045 0.000 0.961 134 T HN 0.213 nan 8.240 nan 0.000 0.490 135 V N 3.394 123.289 119.914 -0.031 0.000 2.311 135 V HA 0.501 4.621 4.120 0.001 0.000 0.275 135 V C 1.050 177.130 176.094 -0.025 0.000 1.022 135 V CA -0.751 61.537 62.300 -0.021 0.000 0.830 135 V CB 0.866 32.686 31.823 -0.005 0.000 1.012 135 V HN 1.065 nan 8.190 nan 0.000 0.452 136 G N 4.415 113.198 108.800 -0.028 0.000 2.684 136 G HA2 0.452 4.413 3.960 0.001 0.000 0.255 136 G HA3 0.452 4.413 3.960 0.001 0.000 0.255 136 G C -0.074 174.806 174.900 -0.034 0.000 1.219 136 G CA -0.684 44.395 45.100 -0.036 0.000 0.901 136 G HN 0.628 nan 8.290 nan 0.000 0.548 137 I N 0.914 121.459 120.570 -0.041 0.000 2.496 137 I HA 0.237 4.407 4.170 0.001 0.000 0.285 137 I C 0.192 176.291 176.117 -0.029 0.000 1.080 137 I CA 0.331 61.609 61.300 -0.036 0.000 1.404 137 I CB 0.879 38.852 38.000 -0.045 0.000 1.403 137 I HN 0.426 nan 8.210 nan 0.000 0.539 138 D N 2.794 123.182 120.400 -0.020 0.000 2.992 138 D HA 0.131 4.772 4.640 0.001 0.000 0.349 138 D C -0.869 175.425 176.300 -0.010 0.000 1.393 138 D CA -0.242 53.749 54.000 -0.016 0.000 0.887 138 D CB 1.456 42.247 40.800 -0.015 0.000 1.447 138 D HN 0.484 nan 8.370 nan 0.000 0.524 139 T N -0.735 113.815 114.554 -0.007 0.000 2.926 139 T HA 0.209 4.559 4.350 0.001 0.000 0.307 139 T C 1.811 176.508 174.700 -0.004 0.000 1.059 139 T CA -0.360 61.737 62.100 -0.004 0.000 1.122 139 T CB 0.788 69.654 68.868 -0.003 0.000 0.972 139 T HN 0.149 nan 8.240 nan 0.000 0.545 140 V N 1.769 121.682 119.914 -0.003 0.000 2.546 140 V HA -0.163 3.957 4.120 0.001 0.000 0.254 140 V C 2.706 178.795 176.094 -0.008 0.000 1.076 140 V CA 2.293 64.590 62.300 -0.005 0.000 1.087 140 V CB -1.157 30.663 31.823 -0.005 0.000 0.674 140 V HN 1.069 nan 8.190 nan 0.000 0.470 141 E N 0.385 120.582 120.200 -0.006 0.000 2.046 141 E HA -0.195 4.155 4.350 0.001 0.000 0.190 141 E C 2.022 178.620 176.600 -0.003 0.000 0.982 141 E CA 1.219 57.616 56.400 -0.005 0.000 0.800 141 E CB -0.022 29.676 29.700 -0.003 0.000 0.756 141 E HN 0.602 nan 8.360 nan 0.000 0.449 142 N N 0.435 119.134 118.700 -0.002 0.000 2.331 142 N HA -0.087 4.653 4.740 0.001 0.000 0.180 142 N C 1.741 177.250 175.510 -0.001 0.000 1.019 142 N CA 0.519 53.569 53.050 -0.001 0.000 0.881 142 N CB -0.169 38.317 38.487 -0.002 0.000 0.972 142 N HN 0.038 nan 8.380 nan 0.000 0.435 143 R N 0.804 121.301 120.500 -0.005 0.000 2.082 143 R HA -0.013 4.328 4.340 0.001 0.000 0.234 143 R C 2.094 178.391 176.300 -0.006 0.000 1.136 143 R CA 0.996 57.091 56.100 -0.008 0.000 0.935 143 R CB -0.789 29.504 30.300 -0.011 0.000 0.842 143 R HN -0.029 nan 8.270 nan 0.000 0.430 144 V N 1.223 121.131 119.914 -0.010 0.000 2.594 144 V HA -0.241 3.879 4.120 0.001 0.000 0.253 144 V C 2.147 178.244 176.094 0.005 0.000 1.069 144 V CA 1.874 64.168 62.300 -0.011 0.000 1.082 144 V CB -0.541 31.271 31.823 -0.018 0.000 0.680 144 V HN 0.268 nan 8.190 nan 0.000 0.469 145 K N 1.113 121.518 120.400 0.008 0.000 2.001 145 K HA -0.177 4.144 4.320 0.001 0.000 0.208 145 K C 2.013 178.630 176.600 0.028 0.000 1.048 145 K CA 1.856 58.154 56.287 0.018 0.000 0.932 145 K CB -0.395 32.113 32.500 0.014 0.000 0.715 145 K HN 0.575 nan 8.250 nan 0.000 0.437 146 E N -0.020 120.192 120.200 0.021 0.000 2.038 146 E HA -0.207 4.143 4.350 0.001 0.000 0.195 146 E C 2.054 178.681 176.600 0.044 0.000 1.000 146 E CA 1.267 57.682 56.400 0.025 0.000 0.803 146 E CB -0.352 29.353 29.700 0.008 0.000 0.750 146 E HN 0.435 nan 8.360 nan 0.000 0.448 147 A N 1.872 124.718 122.820 0.043 0.000 1.873 147 A HA -0.309 4.011 4.320 0.001 0.000 0.218 147 A C 2.109 179.767 177.584 0.124 0.000 1.193 147 A CA 2.046 54.126 52.037 0.073 0.000 0.629 147 A CB -0.561 18.464 19.000 0.041 0.000 0.826 147 A HN 0.108 nan 8.150 nan 0.000 0.447 148 K N -0.299 120.157 120.400 0.093 0.000 2.063 148 K HA -0.219 4.101 4.320 0.001 0.000 0.208 148 K C 2.234 178.943 176.600 0.182 0.000 1.048 148 K CA 1.923 58.289 56.287 0.132 0.000 0.928 148 K CB -0.181 32.366 32.500 0.078 0.000 0.713 148 K HN 0.524 nan 8.250 nan 0.000 0.442 149 K N 0.803 121.279 120.400 0.127 0.000 2.025 149 K HA -0.126 4.194 4.320 0.001 0.000 0.207 149 K C 2.072 178.765 176.600 0.155 0.000 1.049 149 K CA 1.469 57.826 56.287 0.117 0.000 0.933 149 K CB -0.128 32.417 32.500 0.076 0.000 0.714 149 K HN 0.128 nan 8.250 nan 0.000 0.438 150 I N 0.597 121.261 120.570 0.157 0.000 2.163 150 I HA -0.277 3.894 4.170 0.001 0.000 0.243 150 I C 2.283 178.600 176.117 0.334 0.000 1.085 150 I CA 1.234 62.649 61.300 0.192 0.000 1.347 150 I CB -0.295 37.752 38.000 0.078 0.000 1.044 150 I HN 0.198 nan 8.210 nan 0.000 0.408 151 F N 1.617 121.654 119.950 0.144 0.000 2.171 151 F HA -0.243 4.284 4.527 0.000 0.000 0.300 151 F C 2.495 178.359 175.800 0.107 0.000 1.090 151 F CA 1.922 60.001 58.000 0.132 0.000 1.293 151 F CB -0.279 38.779 39.000 0.097 0.000 1.013 151 F HN 0.069 nan 8.300 nan 0.000 0.486 152 E N 0.116 120.404 120.200 0.148 0.000 2.150 152 E HA -0.214 4.136 4.350 0.001 0.000 0.193 152 E C 1.693 178.280 176.600 -0.023 0.000 0.985 152 E CA 1.295 57.713 56.400 0.030 0.000 0.814 152 E CB -0.169 29.584 29.700 0.089 0.000 0.752 152 E HN 0.568 nan 8.360 nan 0.000 0.466 153 E N -1.144 119.091 120.200 0.059 0.000 2.516 153 E HA -0.008 4.342 4.350 0.001 0.000 0.199 153 E C 1.041 177.556 176.600 -0.142 0.000 1.069 153 E CA 0.358 56.781 56.400 0.037 0.000 0.876 153 E CB 0.295 30.137 29.700 0.237 0.000 0.843 153 E HN 0.483 nan 8.360 nan 0.000 0.530 154 G N 0.852 109.538 108.800 -0.190 0.000 2.213 154 G HA2 -0.260 3.700 3.960 0.001 0.000 0.226 154 G HA3 -0.260 3.700 3.960 0.001 0.000 0.226 154 G C 0.031 174.747 174.900 -0.307 0.000 0.992 154 G CA -0.486 44.428 45.100 -0.311 0.000 0.632 154 G HN 0.191 nan 8.290 nan 0.000 0.511 155 F N 1.519 121.418 119.950 -0.084 0.000 2.578 155 F HA 0.463 4.990 4.527 0.000 0.000 0.381 155 F C 1.685 177.492 175.800 0.011 0.000 1.069 155 F CA 0.061 58.053 58.000 -0.013 0.000 1.231 155 F CB 0.747 39.769 39.000 0.036 0.000 1.086 155 F HN -0.114 nan 8.300 nan 0.000 0.564 156 R N 2.238 122.838 120.500 0.167 0.000 2.472 156 R HA 0.271 4.611 4.340 0.001 0.000 0.279 156 R C -1.019 175.357 176.300 0.127 0.000 0.953 156 R CA 0.080 56.267 56.100 0.144 0.000 1.088 156 R CB 0.405 30.745 30.300 0.066 0.000 1.197 156 R HN 0.321 nan 8.270 nan 0.000 0.536 157 V N 2.140 122.157 119.914 0.172 0.000 2.482 157 V HA 0.470 4.590 4.120 0.001 0.000 0.295 157 V C -0.286 175.870 176.094 0.103 0.000 1.026 157 V CA -0.662 61.703 62.300 0.109 0.000 0.856 157 V CB 2.535 34.481 31.823 0.206 0.000 1.001 157 V HN -0.006 nan 8.190 nan 0.000 0.424 158 I N 4.376 124.970 120.570 0.039 0.000 2.418 158 I HA 0.472 4.642 4.170 0.001 0.000 0.287 158 I C -0.099 176.061 176.117 0.073 0.000 1.008 158 I CA -0.662 60.690 61.300 0.086 0.000 1.104 158 I CB 1.961 40.072 38.000 0.186 0.000 1.264 158 I HN 0.498 nan 8.210 nan 0.000 0.438 159 K N 7.412 127.823 120.400 0.019 0.000 2.227 159 K HA 0.569 4.889 4.320 0.001 0.000 0.280 159 K C -1.016 175.590 176.600 0.009 0.000 1.041 159 K CA -0.375 55.911 56.287 -0.001 0.000 0.905 159 K CB 0.861 33.344 32.500 -0.028 0.000 1.068 159 K HN 0.550 nan 8.250 nan 0.000 0.470 160 I N 5.155 125.734 120.570 0.015 0.000 2.355 160 I HA 0.225 4.395 4.170 0.001 0.000 0.288 160 I C -0.000 176.104 176.117 -0.021 0.000 0.999 160 I CA -0.977 60.325 61.300 0.004 0.000 1.163 160 I CB 1.458 39.466 38.000 0.013 0.000 1.316 160 I HN 0.366 nan 8.210 nan 0.000 0.454 161 K N 6.124 126.502 120.400 -0.037 0.000 2.249 161 K HA 0.567 4.887 4.320 0.001 0.000 0.280 161 K C -0.213 176.337 176.600 -0.083 0.000 1.033 161 K CA -0.135 56.112 56.287 -0.066 0.000 0.946 161 K CB 1.924 34.386 32.500 -0.063 0.000 1.005 161 K HN 0.562 nan 8.250 nan 0.000 0.469 162 V N -2.412 117.415 119.914 -0.146 0.000 3.096 162 V HA 0.842 4.962 4.120 0.001 0.000 0.310 162 V C 0.522 176.417 176.094 -0.332 0.000 1.438 162 V CA -0.017 62.169 62.300 -0.191 0.000 1.042 162 V CB 1.372 33.052 31.823 -0.238 0.000 1.069 162 V HN 0.780 nan 8.190 nan 0.000 0.470 163 G N -0.630 107.895 108.800 -0.458 0.000 2.284 163 G HA2 -0.159 3.801 3.960 0.001 0.000 0.201 163 G HA3 -0.159 3.801 3.960 0.001 0.000 0.201 163 G C 0.425 175.133 174.900 -0.320 0.000 0.998 163 G CA 0.513 45.171 45.100 -0.737 0.000 0.651 163 G HN 0.875 nan 8.290 nan 0.000 0.489 164 E N -0.265 119.860 120.200 -0.125 0.000 2.364 164 E HA 0.118 4.468 4.350 0.001 0.000 0.196 164 E C 0.407 177.036 176.600 0.048 0.000 0.990 164 E CA 0.106 56.487 56.400 -0.032 0.000 0.886 164 E CB 0.340 30.017 29.700 -0.037 0.000 0.866 164 E HN 0.239 nan 8.360 nan 0.000 0.493 165 N N 0.862 119.619 118.700 0.096 0.000 2.664 165 N HA 0.009 4.750 4.740 0.001 0.000 0.268 165 N C 0.211 175.828 175.510 0.179 0.000 1.222 165 N CA -0.058 53.063 53.050 0.118 0.000 0.805 165 N CB 1.267 39.794 38.487 0.067 0.000 1.399 165 N HN 0.001 nan 8.380 nan 0.000 0.547 166 L N 4.486 125.842 121.223 0.221 0.000 1.991 166 L HA -0.167 4.173 4.340 0.001 0.000 0.221 166 L C 2.296 179.256 176.870 0.149 0.000 1.079 166 L CA 2.179 57.126 54.840 0.177 0.000 0.778 166 L CB -0.486 41.586 42.059 0.021 0.000 0.893 166 L HN 0.631 nan 8.230 nan 0.000 0.437 167 K N -0.732 119.723 120.400 0.091 0.000 2.044 167 K HA -0.236 4.085 4.320 0.001 0.000 0.210 167 K C 1.986 178.630 176.600 0.072 0.000 1.049 167 K CA 2.156 58.482 56.287 0.065 0.000 0.927 167 K CB -0.209 32.315 32.500 0.040 0.000 0.713 167 K HN 0.539 nan 8.250 nan 0.000 0.443 168 E N 0.025 120.269 120.200 0.074 0.000 2.208 168 E HA -0.139 4.211 4.350 0.001 0.000 0.193 168 E C 1.555 178.207 176.600 0.087 0.000 0.988 168 E CA 0.901 57.338 56.400 0.062 0.000 0.828 168 E CB 0.103 29.830 29.700 0.045 0.000 0.763 168 E HN 0.365 nan 8.360 nan 0.000 0.478 169 D N 0.725 121.212 120.400 0.145 0.000 2.117 169 D HA -0.103 4.537 4.640 0.001 0.000 0.198 169 D C 1.973 178.443 176.300 0.283 0.000 0.982 169 D CA 0.812 54.937 54.000 0.207 0.000 0.828 169 D CB -0.064 40.897 40.800 0.268 0.000 0.967 169 D HN 0.198 nan 8.370 nan 0.000 0.464 170 I N 1.074 121.801 120.570 0.262 0.000 2.286 170 I HA -0.213 3.958 4.170 0.001 0.000 0.248 170 I C 2.487 178.615 176.117 0.019 0.000 1.115 170 I CA 0.985 62.350 61.300 0.108 0.000 1.392 170 I CB -0.145 37.868 38.000 0.023 0.000 1.065 170 I HN 0.005 nan 8.210 nan 0.000 0.418 171 E N 1.338 121.556 120.200 0.031 0.000 2.047 171 E HA -0.239 4.111 4.350 0.001 0.000 0.191 171 E C 2.332 178.924 176.600 -0.014 0.000 0.987 171 E CA 1.295 57.693 56.400 -0.003 0.000 0.799 171 E CB -0.034 29.670 29.700 0.007 0.000 0.752 171 E HN 0.462 nan 8.360 nan 0.000 0.449 172 A N 0.642 123.469 122.820 0.011 0.000 1.908 172 A HA -0.172 4.149 4.320 0.001 0.000 0.218 172 A C 2.411 179.967 177.584 -0.045 0.000 1.181 172 A CA 1.673 53.706 52.037 -0.007 0.000 0.627 172 A CB -0.765 18.245 19.000 0.016 0.000 0.818 172 A HN 0.242 nan 8.150 nan 0.000 0.445 173 V N -0.129 119.762 119.914 -0.039 0.000 2.358 173 V HA -0.252 3.869 4.120 0.001 0.000 0.246 173 V C 2.516 178.482 176.094 -0.214 0.000 1.047 173 V CA 2.254 64.472 62.300 -0.136 0.000 1.035 173 V CB -0.684 31.078 31.823 -0.103 0.000 0.658 173 V HN 0.780 nan 8.190 nan 0.000 0.452 174 E N -0.136 119.972 120.200 -0.154 0.000 2.077 174 E HA -0.233 4.117 4.350 0.001 0.000 0.193 174 E C 2.199 178.716 176.600 -0.137 0.000 0.989 174 E CA 1.226 57.535 56.400 -0.152 0.000 0.800 174 E CB 0.042 29.676 29.700 -0.109 0.000 0.746 174 E HN 0.558 nan 8.360 nan 0.000 0.452 175 E N 0.433 120.569 120.200 -0.107 0.000 2.106 175 E HA -0.134 4.216 4.350 0.001 0.000 0.192 175 E C 2.222 178.758 176.600 -0.107 0.000 0.984 175 E CA 0.692 57.039 56.400 -0.087 0.000 0.806 175 E CB -0.123 29.542 29.700 -0.058 0.000 0.750 175 E HN 0.458 nan 8.360 nan 0.000 0.458 176 I N 1.071 121.559 120.570 -0.136 0.000 2.252 176 I HA -0.213 3.958 4.170 0.001 0.000 0.245 176 I C 2.450 178.446 176.117 -0.201 0.000 1.102 176 I CA 0.907 62.119 61.300 -0.146 0.000 1.385 176 I CB -0.315 37.592 38.000 -0.155 0.000 1.064 176 I HN -0.016 nan 8.210 nan 0.000 0.414 177 A N 0.856 123.489 122.820 -0.312 0.000 1.933 177 A HA -0.223 4.098 4.320 0.001 0.000 0.218 177 A C 2.301 179.806 177.584 -0.132 0.000 1.175 177 A CA 1.586 53.445 52.037 -0.297 0.000 0.628 177 A CB -0.420 18.370 19.000 -0.349 0.000 0.814 177 A HN 0.322 nan 8.150 nan 0.000 0.444 178 K N -0.399 119.924 120.400 -0.127 0.000 2.148 178 K HA -0.063 4.257 4.320 0.001 0.000 0.204 178 K C 1.431 177.967 176.600 -0.107 0.000 1.050 178 K CA 1.538 57.768 56.287 -0.095 0.000 0.942 178 K CB -0.208 32.245 32.500 -0.077 0.000 0.724 178 K HN 0.548 nan 8.250 nan 0.000 0.446 179 V N -1.315 118.522 119.914 -0.128 0.000 3.444 179 V HA 0.135 4.256 4.120 0.001 0.000 0.308 179 V C 0.548 176.444 176.094 -0.330 0.000 1.371 179 V CA 0.488 62.699 62.300 -0.149 0.000 1.141 179 V CB -0.100 31.673 31.823 -0.083 0.000 1.037 179 V HN 0.225 nan 8.190 nan 0.000 0.433 180 T N -2.636 111.660 114.554 -0.430 0.000 3.604 180 T HA 0.371 4.722 4.350 0.001 0.000 0.305 180 T C 0.320 174.620 174.700 -0.667 0.000 0.978 180 T CA -0.521 61.005 62.100 -0.957 0.000 0.999 180 T CB -0.293 68.321 68.868 -0.423 0.000 1.204 180 T HN 0.447 nan 8.240 nan 0.000 0.476 181 R N 0.959 121.241 120.500 -0.363 0.000 2.523 181 R HA 0.363 4.703 4.340 0.001 0.000 0.281 181 R C 1.540 177.849 176.300 0.014 0.000 0.969 181 R CA 1.616 57.658 56.100 -0.096 0.000 1.093 181 R CB -0.127 30.152 30.300 -0.035 0.000 0.917 181 R HN 0.701 nan 8.270 nan 0.000 0.408 182 G N 0.744 109.585 108.800 0.068 0.000 2.238 182 G HA2 -0.254 3.706 3.960 0.001 0.000 0.217 182 G HA3 -0.254 3.706 3.960 0.001 0.000 0.217 182 G C 0.079 175.045 174.900 0.109 0.000 0.996 182 G CA -0.146 45.032 45.100 0.131 0.000 0.632 182 G HN 0.866 nan 8.290 nan 0.000 0.503 183 A N 0.245 123.087 122.820 0.038 0.000 2.293 183 A HA 0.782 5.103 4.320 0.001 0.000 0.302 183 A C 0.285 177.513 177.584 -0.593 0.000 1.119 183 A CA -0.045 51.919 52.037 -0.121 0.000 0.823 183 A CB 0.746 19.737 19.000 -0.015 0.000 1.097 183 A HN 0.328 nan 8.150 nan 0.000 0.491 184 K N -0.041 120.069 120.400 -0.483 0.000 2.098 184 K HA 0.549 4.870 4.320 0.001 0.000 0.258 184 K C -1.676 174.468 176.600 -0.760 0.000 0.973 184 K CA -0.107 55.864 56.287 -0.525 0.000 0.898 184 K CB 1.148 33.583 32.500 -0.109 0.000 1.057 184 K HN 0.636 nan 8.250 nan 0.000 0.447 185 Y N 0.889 121.121 120.300 -0.115 0.000 2.446 185 Y HA 0.478 5.028 4.550 0.000 0.000 0.345 185 Y C -0.110 175.646 175.900 -0.241 0.000 0.984 185 Y CA -0.908 57.101 58.100 -0.150 0.000 1.058 185 Y CB 1.258 39.633 38.460 -0.142 0.000 1.220 185 Y HN 0.242 nan 8.280 nan 0.000 0.455 186 I N 3.479 124.013 120.570 -0.060 0.000 2.418 186 I HA 0.458 4.628 4.170 0.001 0.000 0.287 186 I C -1.160 174.939 176.117 -0.031 0.000 1.008 186 I CA -0.997 60.217 61.300 -0.144 0.000 1.104 186 I CB 1.690 39.560 38.000 -0.215 0.000 1.264 186 I HN 0.277 nan 8.210 nan 0.000 0.438 187 V N 4.804 124.727 119.914 0.014 0.000 2.384 187 V HA 0.334 4.454 4.120 0.001 0.000 0.287 187 V C -0.520 175.622 176.094 0.080 0.000 1.020 187 V CA -0.512 61.829 62.300 0.068 0.000 0.850 187 V CB 1.895 33.809 31.823 0.152 0.000 0.987 187 V HN 0.605 nan 8.190 nan 0.000 0.436 188 D N 3.781 124.177 120.400 -0.007 0.000 2.414 188 D HA 0.530 5.170 4.640 0.001 0.000 0.232 188 D C 0.556 176.781 176.300 -0.125 0.000 1.070 188 D CA -0.345 53.625 54.000 -0.050 0.000 0.839 188 D CB 2.155 42.918 40.800 -0.062 0.000 1.079 188 D HN 0.572 nan 8.370 nan 0.000 0.521 189 A N 3.754 126.469 122.820 -0.174 0.000 2.251 189 A HA 0.043 4.363 4.320 0.001 0.000 0.209 189 A C 0.832 178.222 177.584 -0.323 0.000 1.187 189 A CA -0.094 51.722 52.037 -0.368 0.000 0.823 189 A CB -0.636 18.058 19.000 -0.512 0.000 0.846 189 A HN 0.774 nan 8.150 nan 0.000 0.486 190 N N -0.762 117.817 118.700 -0.201 0.000 2.707 190 N HA -0.259 4.481 4.740 0.001 0.000 0.253 190 N C 0.324 175.739 175.510 -0.158 0.000 0.998 190 N CA 1.011 53.969 53.050 -0.155 0.000 0.751 190 N CB -1.429 36.978 38.487 -0.132 0.000 0.920 190 N HN 0.654 nan 8.380 nan 0.000 0.539 191 M N -4.664 114.840 119.600 -0.159 0.000 2.856 191 M HA -0.254 4.227 4.480 0.001 0.000 0.189 191 M C 1.374 177.596 176.300 -0.129 0.000 0.612 191 M CA 1.267 56.495 55.300 -0.120 0.000 0.673 191 M CB -1.952 30.597 32.600 -0.084 0.000 2.440 191 M HN 0.464 nan 8.290 nan 0.000 0.437 192 G N -0.857 107.801 108.800 -0.237 0.000 2.572 192 G HA2 0.082 4.043 3.960 0.001 0.000 0.216 192 G HA3 0.082 4.043 3.960 0.001 0.000 0.216 192 G C 0.117 174.959 174.900 -0.096 0.000 1.133 192 G CA 0.400 45.364 45.100 -0.226 0.000 0.791 192 G HN 0.421 nan 8.290 nan 0.000 0.538 193 Y N 0.865 121.151 120.300 -0.024 0.000 2.453 193 Y HA 0.493 5.043 4.550 0.000 0.000 0.326 193 Y C 1.048 176.959 175.900 0.017 0.000 1.186 193 Y CA -1.820 56.285 58.100 0.008 0.000 1.200 193 Y CB 0.828 39.311 38.460 0.038 0.000 1.247 193 Y HN -0.023 nan 8.280 nan 0.000 0.482 194 T N -2.134 112.550 114.554 0.216 0.000 2.847 194 T HA 0.196 4.546 4.350 0.001 0.000 0.279 194 T C 0.862 175.643 174.700 0.136 0.000 0.984 194 T CA -0.647 61.523 62.100 0.117 0.000 0.988 194 T CB 0.929 69.838 68.868 0.069 0.000 1.040 194 T HN 0.676 nan 8.240 nan 0.000 0.528 195 Q N 0.128 119.989 119.800 0.102 0.000 2.077 195 Q HA -0.183 4.158 4.340 0.001 0.000 0.206 195 Q C 2.178 178.314 176.000 0.226 0.000 0.989 195 Q CA 1.690 57.596 55.803 0.172 0.000 0.853 195 Q CB -0.242 28.523 28.738 0.044 0.000 0.907 195 Q HN 0.546 nan 8.270 nan 0.000 0.418 196 K N 0.915 121.391 120.400 0.127 0.000 2.057 196 K HA -0.150 4.170 4.320 0.001 0.000 0.207 196 K C 1.778 178.425 176.600 0.078 0.000 1.049 196 K CA 1.471 57.829 56.287 0.119 0.000 0.931 196 K CB -0.057 32.471 32.500 0.046 0.000 0.714 196 K HN 0.231 nan 8.250 nan 0.000 0.440 197 E N -0.540 119.680 120.200 0.033 0.000 2.106 197 E HA -0.142 4.208 4.350 0.001 0.000 0.192 197 E C 1.918 178.421 176.600 -0.162 0.000 0.984 197 E CA 1.001 57.345 56.400 -0.093 0.000 0.806 197 E CB -0.119 29.509 29.700 -0.120 0.000 0.750 197 E HN 0.345 nan 8.360 nan 0.000 0.458 198 A N 0.794 123.644 122.820 0.049 0.000 1.933 198 A HA -0.142 4.178 4.320 0.001 0.000 0.218 198 A C 2.443 180.251 177.584 0.372 0.000 1.175 198 A CA 1.136 53.340 52.037 0.278 0.000 0.628 198 A CB -0.492 18.711 19.000 0.339 0.000 0.814 198 A HN 0.121 nan 8.150 nan 0.000 0.444 199 V N -0.108 119.960 119.914 0.257 0.000 2.453 199 V HA -0.167 3.953 4.120 0.001 0.000 0.247 199 V C 2.565 178.722 176.094 0.105 0.000 1.048 199 V CA 2.173 64.594 62.300 0.202 0.000 1.049 199 V CB -0.547 31.358 31.823 0.136 0.000 0.672 199 V HN 0.688 nan 8.190 nan 0.000 0.457 200 E N 0.450 120.687 120.200 0.062 0.000 2.110 200 E HA -0.242 4.109 4.350 0.001 0.000 0.193 200 E C 1.889 178.495 176.600 0.010 0.000 0.988 200 E CA 1.509 57.914 56.400 0.009 0.000 0.804 200 E CB -0.493 29.199 29.700 -0.015 0.000 0.745 200 E HN 0.526 nan 8.360 nan 0.000 0.458 201 F N 0.739 120.623 119.950 -0.110 0.000 2.069 201 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 201 F C 2.090 177.862 175.800 -0.046 0.000 1.113 201 F CA 2.074 60.010 58.000 -0.108 0.000 1.214 201 F CB -0.857 38.062 39.000 -0.135 0.000 0.978 201 F HN 0.098 nan 8.300 nan 0.000 0.474 202 A N 0.622 123.422 122.820 -0.034 0.000 1.883 202 A HA -0.198 4.122 4.320 0.001 0.000 0.217 202 A C 2.345 179.894 177.584 -0.058 0.000 1.186 202 A CA 1.870 53.880 52.037 -0.044 0.000 0.624 202 A CB -0.806 18.243 19.000 0.081 0.000 0.822 202 A HN 0.487 nan 8.150 nan 0.000 0.444 203 R N -0.643 119.810 120.500 -0.078 0.000 2.073 203 R HA -0.083 4.257 4.340 0.001 0.000 0.234 203 R C 2.546 178.838 176.300 -0.013 0.000 1.134 203 R CA 1.247 57.312 56.100 -0.057 0.000 0.952 203 R CB -0.500 29.765 30.300 -0.059 0.000 0.850 203 R HN 0.523 nan 8.270 nan 0.000 0.433 204 A N 0.634 123.403 122.820 -0.084 0.000 1.865 204 A HA -0.153 4.168 4.320 0.001 0.000 0.217 204 A C 2.360 179.871 177.584 -0.121 0.000 1.191 204 A CA 1.723 53.699 52.037 -0.102 0.000 0.623 204 A CB -0.742 18.178 19.000 -0.134 0.000 0.826 204 A HN 0.135 nan 8.150 nan 0.000 0.444 205 V N -1.430 118.347 119.914 -0.228 0.000 2.332 205 V HA -0.291 3.829 4.120 0.001 0.000 0.248 205 V C 2.376 178.494 176.094 0.039 0.000 1.055 205 V CA 2.180 64.359 62.300 -0.201 0.000 1.038 205 V CB -1.082 30.481 31.823 -0.434 0.000 0.651 205 V HN 0.702 nan 8.190 nan 0.000 0.450 206 Y N 0.969 121.308 120.300 0.065 0.000 2.181 206 Y HA -0.238 4.312 4.550 0.001 0.000 0.288 206 Y C 2.659 178.554 175.900 -0.009 0.000 1.146 206 Y CA 1.769 59.921 58.100 0.088 0.000 1.164 206 Y CB -0.176 38.187 38.460 -0.161 0.000 0.982 206 Y HN 0.201 nan 8.280 nan 0.000 0.515 207 Q N 0.581 120.384 119.800 0.004 0.000 2.291 207 Q HA -0.132 4.209 4.340 0.001 0.000 0.206 207 Q C 1.392 177.318 176.000 -0.125 0.000 0.976 207 Q CA 1.389 57.145 55.803 -0.078 0.000 0.875 207 Q CB -0.202 28.529 28.738 -0.012 0.000 0.927 207 Q HN 0.550 nan 8.270 nan 0.000 0.450 208 K N -0.497 119.835 120.400 -0.113 0.000 2.476 208 K HA 0.152 4.472 4.320 0.001 0.000 0.196 208 K C 0.676 177.201 176.600 -0.124 0.000 1.025 208 K CA 0.406 56.627 56.287 -0.110 0.000 1.138 208 K CB 0.323 32.760 32.500 -0.105 0.000 0.860 208 K HN 0.251 nan 8.250 nan 0.000 0.515 209 G N 1.994 110.687 108.800 -0.179 0.000 2.179 209 G HA2 -0.275 3.685 3.960 0.001 0.000 0.257 209 G HA3 -0.275 3.685 3.960 0.001 0.000 0.257 209 G C 0.086 174.929 174.900 -0.095 0.000 1.010 209 G CA 0.074 45.069 45.100 -0.176 0.000 0.736 209 G HN 0.294 nan 8.290 nan 0.000 0.513 210 I N 0.171 120.700 120.570 -0.068 0.000 2.437 210 I HA 0.435 4.605 4.170 0.001 0.000 0.298 210 I C -0.111 176.026 176.117 0.033 0.000 0.984 210 I CA -0.756 60.518 61.300 -0.042 0.000 1.214 210 I CB 1.586 39.499 38.000 -0.145 0.000 1.365 210 I HN 0.070 nan 8.210 nan 0.000 0.469 211 D N 5.993 126.417 120.400 0.038 0.000 2.192 211 D HA 0.519 5.159 4.640 0.001 0.000 0.246 211 D C -0.881 175.269 176.300 -0.251 0.000 1.042 211 D CA -0.278 53.737 54.000 0.025 0.000 0.847 211 D CB 1.295 42.188 40.800 0.154 0.000 1.186 211 D HN 0.263 nan 8.370 nan 0.000 0.461 212 I N 3.576 123.644 120.570 -0.837 0.000 2.355 212 I HA 0.327 4.498 4.170 0.001 0.000 0.288 212 I C 1.093 177.044 176.117 -0.278 0.000 0.999 212 I CA -0.691 60.221 61.300 -0.647 0.000 1.163 212 I CB 1.906 39.284 38.000 -1.036 0.000 1.316 212 I HN 0.563 nan 8.210 nan 0.000 0.454 213 A N 6.243 128.950 122.820 -0.187 0.000 1.898 213 A HA 0.073 4.394 4.320 0.001 0.000 0.216 213 A C 0.829 178.283 177.584 -0.218 0.000 1.181 213 A CA 1.179 53.117 52.037 -0.165 0.000 0.620 213 A CB 0.142 18.892 19.000 -0.416 0.000 0.819 213 A HN 0.451 nan 8.150 nan 0.000 0.442 214 V N -0.866 118.861 119.914 -0.312 0.000 2.612 214 V HA 0.289 4.409 4.120 0.001 0.000 0.301 214 V C -1.478 174.598 176.094 -0.031 0.000 1.059 214 V CA -0.647 61.486 62.300 -0.278 0.000 0.886 214 V CB 1.572 33.060 31.823 -0.558 0.000 1.007 214 V HN 0.326 nan 8.190 nan 0.000 0.426 215 Y N 3.979 124.256 120.300 -0.039 0.000 2.595 215 Y HA 0.481 5.030 4.550 -0.000 0.000 0.336 215 Y C 0.282 176.202 175.900 0.033 0.000 0.996 215 Y CA -1.232 56.903 58.100 0.058 0.000 1.260 215 Y CB 0.837 39.423 38.460 0.210 0.000 1.108 215 Y HN 0.790 nan 8.280 nan 0.000 0.509 216 E N 3.771 124.005 120.200 0.058 0.000 2.289 216 E HA 0.112 4.463 4.350 0.001 0.000 0.278 216 E C -0.237 176.274 176.600 -0.148 0.000 1.032 216 E CA -0.574 55.789 56.400 -0.061 0.000 0.854 216 E CB 0.680 30.353 29.700 -0.045 0.000 1.046 216 E HN 0.630 nan 8.360 nan 0.000 0.409 217 Q N 3.836 123.556 119.800 -0.134 0.000 2.377 217 Q HA -0.183 4.157 4.340 0.001 0.000 0.368 217 Q C -2.195 173.696 176.000 -0.181 0.000 1.284 217 Q CA 0.258 55.982 55.803 -0.131 0.000 1.172 217 Q CB -0.201 28.487 28.738 -0.083 0.000 1.331 217 Q HN 0.445 nan 8.270 nan 0.000 0.311 218 P HA -0.070 nan 4.420 nan 0.000 0.219 218 P C 0.088 177.354 177.300 -0.056 0.000 1.150 218 P CA 1.321 64.303 63.100 -0.196 0.000 0.814 218 P CB 0.182 31.704 31.700 -0.297 0.000 0.787 219 V N -4.361 115.529 119.914 -0.039 0.000 3.234 219 V HA 0.480 4.600 4.120 0.001 0.000 0.317 219 V C 0.285 176.365 176.094 -0.023 0.000 1.147 219 V CA -1.701 60.600 62.300 0.002 0.000 1.037 219 V CB 1.054 32.899 31.823 0.037 0.000 1.148 219 V HN -0.245 nan 8.190 nan 0.000 0.455 220 R N 0.604 121.096 120.500 -0.013 0.000 2.758 220 R HA 0.100 4.441 4.340 0.001 0.000 0.263 220 R C 1.905 178.192 176.300 -0.022 0.000 1.010 220 R CA 0.585 56.671 56.100 -0.024 0.000 1.114 220 R CB 0.348 30.637 30.300 -0.019 0.000 0.985 220 R HN 0.904 nan 8.270 nan 0.000 0.439 221 R N 2.033 122.516 120.500 -0.029 0.000 2.105 221 R HA -0.159 4.182 4.340 0.001 0.000 0.239 221 R C 0.899 177.190 176.300 -0.014 0.000 1.135 221 R CA 1.812 57.898 56.100 -0.024 0.000 0.967 221 R CB -0.179 30.103 30.300 -0.031 0.000 0.861 221 R HN 0.658 nan 8.270 nan 0.000 0.442 222 E N 0.988 121.179 120.200 -0.016 0.000 2.489 222 E HA -0.063 4.288 4.350 0.001 0.000 0.193 222 E C -0.313 176.284 176.600 -0.004 0.000 1.057 222 E CA 0.228 56.621 56.400 -0.011 0.000 0.866 222 E CB -0.059 29.631 29.700 -0.016 0.000 0.916 222 E HN 0.276 nan 8.360 nan 0.000 0.500 223 D N 1.647 122.046 120.400 -0.002 0.000 2.619 223 D HA 0.067 4.707 4.640 0.001 0.000 0.224 223 D C 1.017 177.329 176.300 0.020 0.000 1.133 223 D CA -0.311 53.693 54.000 0.006 0.000 1.017 223 D CB -0.079 40.725 40.800 0.007 0.000 1.077 223 D HN -0.059 nan 8.370 nan 0.000 0.503 224 I N 1.171 121.753 120.570 0.020 0.000 2.286 224 I HA -0.196 3.975 4.170 0.001 0.000 0.248 224 I C 1.872 178.017 176.117 0.047 0.000 1.115 224 I CA 0.975 62.293 61.300 0.031 0.000 1.392 224 I CB -0.625 37.390 38.000 0.026 0.000 1.065 224 I HN 0.402 nan 8.210 nan 0.000 0.418 225 E N 0.855 121.079 120.200 0.040 0.000 2.110 225 E HA -0.154 4.196 4.350 0.001 0.000 0.193 225 E C 2.336 178.996 176.600 0.099 0.000 0.988 225 E CA 1.181 57.614 56.400 0.055 0.000 0.804 225 E CB -0.342 29.372 29.700 0.024 0.000 0.745 225 E HN 0.580 nan 8.360 nan 0.000 0.458 226 G N 1.349 110.197 108.800 0.079 0.000 2.421 226 G HA2 -0.233 3.727 3.960 0.001 0.000 0.216 226 G HA3 -0.233 3.727 3.960 0.001 0.000 0.216 226 G C 1.585 176.587 174.900 0.169 0.000 1.171 226 G CA 0.416 45.589 45.100 0.121 0.000 0.775 226 G HN 0.080 nan 8.290 nan 0.000 0.543 227 L N 0.132 121.417 121.223 0.104 0.000 2.012 227 L HA -0.116 4.224 4.340 0.001 0.000 0.210 227 L C 2.844 179.786 176.870 0.119 0.000 1.073 227 L CA 1.788 56.679 54.840 0.086 0.000 0.748 227 L CB -0.316 41.775 42.059 0.054 0.000 0.891 227 L HN 0.235 nan 8.230 nan 0.000 0.431 228 K N -0.354 120.122 120.400 0.126 0.000 2.097 228 K HA -0.231 4.090 4.320 0.001 0.000 0.206 228 K C 2.158 178.861 176.600 0.172 0.000 1.049 228 K CA 1.417 57.781 56.287 0.128 0.000 0.933 228 K CB -0.151 32.410 32.500 0.102 0.000 0.717 228 K HN 0.101 nan 8.250 nan 0.000 0.442 229 F N 0.818 120.814 119.950 0.077 0.000 2.146 229 F HA -0.170 4.358 4.527 0.001 0.000 0.298 229 F C 1.715 177.636 175.800 0.202 0.000 1.096 229 F CA 1.147 59.215 58.000 0.115 0.000 1.275 229 F CB -0.177 38.888 39.000 0.109 0.000 1.008 229 F HN -0.212 nan 8.300 nan 0.000 0.480 230 V N 1.019 121.079 119.914 0.243 0.000 2.427 230 V HA -0.271 3.849 4.120 0.001 0.000 0.248 230 V C 2.570 178.732 176.094 0.113 0.000 1.051 230 V CA 2.112 64.523 62.300 0.184 0.000 1.048 230 V CB -0.841 31.097 31.823 0.192 0.000 0.666 230 V HN 0.318 nan 8.190 nan 0.000 0.456 231 R N -0.529 120.032 120.500 0.102 0.000 2.091 231 R HA -0.228 4.112 4.340 0.001 0.000 0.238 231 R C 2.269 178.576 176.300 0.012 0.000 1.136 231 R CA 2.149 58.298 56.100 0.082 0.000 0.959 231 R CB -0.420 29.936 30.300 0.093 0.000 0.856 231 R HN 0.468 nan 8.270 nan 0.000 0.437 232 F N 0.546 120.382 119.950 -0.190 0.000 2.134 232 F HA -0.212 4.314 4.527 -0.002 0.000 0.299 232 F C 2.126 177.676 175.800 -0.415 0.000 1.097 232 F CA 1.716 59.516 58.000 -0.334 0.000 1.264 232 F CB -0.034 38.669 39.000 -0.496 0.000 1.001 232 F HN 0.154 nan 8.300 nan 0.000 0.479 233 H N -1.644 117.325 119.070 -0.168 0.000 2.547 233 H HA 0.159 4.716 4.556 0.002 0.000 0.272 233 H C 1.101 176.290 175.328 -0.232 0.000 0.971 233 H CA 0.751 56.658 56.048 -0.235 0.000 1.245 233 H CB -0.331 29.288 29.762 -0.239 0.000 1.440 233 H HN 0.084 nan 8.280 nan 0.000 0.540 234 S N 3.113 118.794 115.700 -0.032 0.000 2.510 234 S HA 0.062 4.532 4.470 0.001 0.000 0.279 234 S C -1.249 173.200 174.600 -0.252 0.000 1.284 234 S CA -1.281 56.882 58.200 -0.062 0.000 1.059 234 S CB 1.133 64.456 63.200 0.206 0.000 0.901 234 S HN 0.137 nan 8.310 nan 0.000 0.491 235 P HA 0.127 nan 4.420 nan 0.000 0.241 235 P C -0.441 176.576 177.300 -0.471 0.000 1.191 235 P CA 0.308 62.996 63.100 -0.687 0.000 0.771 235 P CB -0.007 30.957 31.700 -1.226 0.000 0.929 236 F N 1.007 120.967 119.950 0.017 0.000 2.458 236 F HA 0.499 5.026 4.527 0.000 0.000 0.330 236 F C -2.124 173.767 175.800 0.152 0.000 1.082 236 F CA -3.648 54.407 58.000 0.092 0.000 0.995 236 F CB -0.415 38.638 39.000 0.089 0.000 1.170 236 F HN -0.338 nan 8.300 nan 0.000 0.478 237 P HA 0.110 nan 4.420 nan 0.000 0.267 237 P C -0.782 176.711 177.300 0.322 0.000 1.205 237 P CA 0.020 63.321 63.100 0.336 0.000 0.765 237 P CB 0.563 32.527 31.700 0.441 0.000 0.828 238 V N 3.274 123.352 119.914 0.273 0.000 2.472 238 V HA 0.634 4.754 4.120 0.001 0.000 0.290 238 V C 0.454 176.655 176.094 0.178 0.000 1.037 238 V CA -0.450 61.964 62.300 0.190 0.000 0.908 238 V CB 1.189 33.085 31.823 0.122 0.000 0.985 238 V HN 0.632 nan 8.190 nan 0.000 0.454 239 A N 3.706 126.586 122.820 0.100 0.000 2.356 239 A HA 0.944 5.265 4.320 0.001 0.000 0.323 239 A C -0.133 177.483 177.584 0.055 0.000 1.119 239 A CA -0.463 51.648 52.037 0.123 0.000 0.790 239 A CB 1.556 20.602 19.000 0.076 0.000 1.273 239 A HN 1.244 nan 8.150 nan 0.000 0.452 240 A N 0.694 123.561 122.820 0.078 0.000 2.304 240 A HA 0.614 4.935 4.320 0.001 0.000 0.323 240 A C 0.069 177.675 177.584 0.037 0.000 1.195 240 A CA -0.147 51.915 52.037 0.041 0.000 0.826 240 A CB 0.796 19.826 19.000 0.050 0.000 1.184 240 A HN 0.879 nan 8.150 nan 0.000 0.496 241 D N 0.960 121.364 120.400 0.007 0.000 3.074 241 D HA 0.022 4.663 4.640 0.001 0.000 0.227 241 D C 1.198 177.495 176.300 -0.006 0.000 1.553 241 D CA 0.465 54.465 54.000 0.000 0.000 1.347 241 D CB -0.087 40.701 40.800 -0.021 0.000 1.021 241 D HN 0.397 nan 8.370 nan 0.000 0.260 242 E N 0.218 120.405 120.200 -0.021 0.000 2.209 242 E HA -0.036 4.314 4.350 0.001 0.000 0.196 242 E C 1.907 178.499 176.600 -0.013 0.000 0.993 242 E CA 0.967 57.352 56.400 -0.024 0.000 0.819 242 E CB -0.146 29.531 29.700 -0.038 0.000 0.745 242 E HN 0.080 nan 8.360 nan 0.000 0.477 243 S N -0.576 115.120 115.700 -0.005 0.000 2.562 243 S HA 0.204 4.674 4.470 0.001 0.000 0.221 243 S C 0.607 175.218 174.600 0.018 0.000 0.975 243 S CA 0.429 58.632 58.200 0.005 0.000 0.918 243 S CB 0.469 63.675 63.200 0.009 0.000 0.772 243 S HN 0.261 nan 8.310 nan 0.000 0.531 244 A N 1.229 124.062 122.820 0.021 0.000 2.664 244 A HA 0.562 4.882 4.320 0.001 0.000 0.338 244 A C 0.743 178.342 177.584 0.026 0.000 1.280 244 A CA -0.677 51.380 52.037 0.032 0.000 0.809 244 A CB 0.449 19.476 19.000 0.045 0.000 1.114 244 A HN 0.295 nan 8.150 nan 0.000 0.479 245 R N 0.310 120.826 120.500 0.027 0.000 2.164 245 R HA 0.135 4.475 4.340 0.001 0.000 0.198 245 R C 0.868 177.189 176.300 0.035 0.000 1.028 245 R CA 1.295 57.410 56.100 0.025 0.000 1.083 245 R CB 0.219 30.533 30.300 0.024 0.000 1.026 245 R HN 0.682 nan 8.270 nan 0.000 0.514 246 T N -1.196 113.391 114.554 0.054 0.000 2.940 246 T HA 0.212 4.563 4.350 0.001 0.000 0.288 246 T C 0.854 175.568 174.700 0.024 0.000 1.045 246 T CA -0.982 61.157 62.100 0.065 0.000 1.018 246 T CB 2.220 71.180 68.868 0.153 0.000 1.151 246 T HN 0.130 nan 8.240 nan 0.000 0.529 247 K N -0.059 120.298 120.400 -0.072 0.000 2.211 247 K HA -0.056 4.265 4.320 0.001 0.000 0.203 247 K C 1.322 177.800 176.600 -0.203 0.000 1.050 247 K CA 1.248 57.429 56.287 -0.176 0.000 0.945 247 K CB -0.554 31.765 32.500 -0.302 0.000 0.732 247 K HN 0.495 nan 8.250 nan 0.000 0.451 248 F N 2.852 122.803 119.950 0.001 0.000 2.206 248 F HA -0.080 4.447 4.527 0.001 0.000 0.298 248 F C 1.985 177.782 175.800 -0.006 0.000 1.090 248 F CA 1.147 59.142 58.000 -0.008 0.000 1.323 248 F CB -0.359 38.623 39.000 -0.029 0.000 1.028 248 F HN 0.023 nan 8.300 nan 0.000 0.492 249 D N 0.173 120.668 120.400 0.159 0.000 2.117 249 D HA -0.139 4.502 4.640 0.001 0.000 0.197 249 D C 2.541 178.879 176.300 0.064 0.000 0.987 249 D CA 1.332 55.387 54.000 0.091 0.000 0.829 249 D CB -0.579 40.260 40.800 0.064 0.000 0.961 249 D HN 0.112 nan 8.370 nan 0.000 0.460 250 V N 1.101 121.043 119.914 0.045 0.000 2.358 250 V HA -0.238 3.882 4.120 0.001 0.000 0.246 250 V C 2.372 178.484 176.094 0.030 0.000 1.047 250 V CA 1.289 63.609 62.300 0.034 0.000 1.035 250 V CB -0.395 31.442 31.823 0.023 0.000 0.658 250 V HN 0.124 nan 8.190 nan 0.000 0.452 251 M N 0.331 119.946 119.600 0.025 0.000 2.149 251 M HA -0.166 4.314 4.480 0.001 0.000 0.261 251 M C 2.188 178.516 176.300 0.046 0.000 1.064 251 M CA 1.838 57.156 55.300 0.030 0.000 1.102 251 M CB -0.744 31.878 32.600 0.037 0.000 1.369 251 M HN 0.199 nan 8.290 nan 0.000 0.408 252 R N -0.350 120.186 120.500 0.061 0.000 2.081 252 R HA -0.123 4.217 4.340 0.001 0.000 0.235 252 R C 2.085 178.409 176.300 0.041 0.000 1.131 252 R CA 1.695 57.827 56.100 0.052 0.000 0.960 252 R CB -0.472 29.860 30.300 0.054 0.000 0.856 252 R HN 0.475 nan 8.270 nan 0.000 0.436 253 L N 0.184 121.432 121.223 0.042 0.000 2.046 253 L HA -0.169 4.171 4.340 0.001 0.000 0.208 253 L C 2.454 179.347 176.870 0.037 0.000 1.077 253 L CA 0.938 55.803 54.840 0.040 0.000 0.747 253 L CB -0.347 41.739 42.059 0.044 0.000 0.896 253 L HN 0.074 nan 8.230 nan 0.000 0.432 254 V N -0.186 119.747 119.914 0.032 0.000 2.307 254 V HA -0.272 3.848 4.120 0.001 0.000 0.245 254 V C 2.488 178.597 176.094 0.025 0.000 1.045 254 V CA 1.707 64.022 62.300 0.025 0.000 1.024 254 V CB -0.467 31.366 31.823 0.018 0.000 0.651 254 V HN 0.402 nan 8.190 nan 0.000 0.449 255 K N -0.253 120.163 120.400 0.027 0.000 2.147 255 K HA -0.144 4.176 4.320 0.001 0.000 0.205 255 K C 1.903 178.518 176.600 0.025 0.000 1.049 255 K CA 1.145 57.447 56.287 0.025 0.000 0.936 255 K CB -0.109 32.408 32.500 0.027 0.000 0.722 255 K HN 0.454 nan 8.250 nan 0.000 0.446 256 E N 0.669 120.886 120.200 0.028 0.000 2.489 256 E HA -0.051 4.300 4.350 0.001 0.000 0.193 256 E C -0.429 176.191 176.600 0.033 0.000 1.057 256 E CA 0.212 56.629 56.400 0.029 0.000 0.866 256 E CB 0.194 29.912 29.700 0.031 0.000 0.916 256 E HN 0.268 nan 8.360 nan 0.000 0.500 257 E N -0.544 119.677 120.200 0.034 0.000 2.297 257 E HA -0.265 4.085 4.350 0.001 0.000 0.228 257 E C 0.663 177.293 176.600 0.051 0.000 1.213 257 E CA 0.305 56.729 56.400 0.039 0.000 0.712 257 E CB -1.248 28.474 29.700 0.037 0.000 1.202 257 E HN 0.327 nan 8.360 nan 0.000 0.376 258 A N -0.069 122.782 122.820 0.052 0.000 2.021 258 A HA 0.250 4.571 4.320 0.001 0.000 0.216 258 A C 1.045 178.673 177.584 0.072 0.000 1.163 258 A CA 1.205 53.280 52.037 0.063 0.000 0.676 258 A CB 0.456 19.489 19.000 0.056 0.000 0.818 258 A HN 0.509 nan 8.150 nan 0.000 0.453 259 V N -4.963 114.994 119.914 0.072 0.000 3.159 259 V HA 0.496 4.616 4.120 0.001 0.000 0.308 259 V C -0.433 175.719 176.094 0.096 0.000 1.190 259 V CA -0.564 61.791 62.300 0.092 0.000 1.037 259 V CB 1.548 33.430 31.823 0.098 0.000 1.060 259 V HN 0.126 nan 8.190 nan 0.000 0.437 260 D N -0.686 119.801 120.400 0.145 0.000 2.301 260 D HA 0.169 4.809 4.640 0.001 0.000 0.206 260 D C -0.501 175.861 176.300 0.104 0.000 0.979 260 D CA 1.589 55.670 54.000 0.136 0.000 0.874 260 D CB 0.589 41.529 40.800 0.232 0.000 0.968 260 D HN 0.599 nan 8.370 nan 0.000 0.510 261 Y N -0.362 119.989 120.300 0.084 0.000 2.576 261 Y HA 0.414 4.966 4.550 0.003 0.000 0.346 261 Y C -0.375 175.573 175.900 0.080 0.000 1.018 261 Y CA -0.902 57.254 58.100 0.094 0.000 1.050 261 Y CB 2.336 40.866 38.460 0.117 0.000 1.280 261 Y HN -0.418 nan 8.280 nan 0.000 0.474 262 V N 2.221 122.311 119.914 0.294 0.000 2.588 262 V HA 0.323 4.443 4.120 0.001 0.000 0.304 262 V C -1.064 175.170 176.094 0.233 0.000 1.042 262 V CA -1.025 61.395 62.300 0.200 0.000 0.877 262 V CB 1.876 33.784 31.823 0.140 0.000 0.996 262 V HN 0.700 nan 8.190 nan 0.000 0.425 263 N N 5.021 123.811 118.700 0.150 0.000 2.527 263 N HA 0.397 5.137 4.740 0.001 0.000 0.236 263 N C -0.628 174.923 175.510 0.069 0.000 0.999 263 N CA -0.268 52.848 53.050 0.109 0.000 0.935 263 N CB 0.464 38.977 38.487 0.044 0.000 1.132 263 N HN 0.609 nan 8.380 nan 0.000 0.511 264 I N 2.587 123.212 120.570 0.091 0.000 2.529 264 I HA 0.137 4.307 4.170 0.001 0.000 0.284 264 I C 0.461 176.527 176.117 -0.085 0.000 1.082 264 I CA -0.005 61.318 61.300 0.038 0.000 1.406 264 I CB 0.639 38.729 38.000 0.150 0.000 1.405 264 I HN 0.261 nan 8.210 nan 0.000 0.548 265 K N 6.314 126.659 120.400 -0.091 0.000 2.507 265 K HA 0.367 4.687 4.320 0.001 0.000 0.252 265 K C 0.459 176.971 176.600 -0.146 0.000 0.943 265 K CA -0.678 55.533 56.287 -0.126 0.000 0.808 265 K CB 2.364 34.817 32.500 -0.079 0.000 1.142 265 K HN 0.533 nan 8.250 nan 0.000 0.426 266 L N 1.938 123.037 121.223 -0.207 0.000 2.127 266 L HA -0.182 4.158 4.340 0.001 0.000 0.211 266 L C 1.810 178.609 176.870 -0.119 0.000 1.089 266 L CA 1.130 55.843 54.840 -0.212 0.000 0.757 266 L CB -0.251 41.660 42.059 -0.248 0.000 0.899 266 L HN 0.707 nan 8.230 nan 0.000 0.434 267 M N -0.551 118.995 119.600 -0.090 0.000 2.460 267 M HA -0.127 4.354 4.480 0.001 0.000 0.263 267 M C 1.870 178.157 176.300 -0.022 0.000 1.071 267 M CA 1.489 56.764 55.300 -0.043 0.000 1.096 267 M CB -0.701 31.881 32.600 -0.030 0.000 1.408 267 M HN 0.228 nan 8.290 nan 0.000 0.463 268 K N -1.146 119.234 120.400 -0.033 0.000 2.244 268 K HA 0.126 4.446 4.320 0.001 0.000 0.200 268 K C 1.864 178.463 176.600 -0.002 0.000 1.052 268 K CA 0.772 57.053 56.287 -0.011 0.000 0.980 268 K CB 0.378 32.870 32.500 -0.014 0.000 0.838 268 K HN 0.128 nan 8.250 nan 0.000 0.481 269 S N -0.153 115.529 115.700 -0.030 0.000 2.497 269 S HA 0.212 4.683 4.470 0.001 0.000 0.218 269 S C 0.567 175.140 174.600 -0.045 0.000 1.023 269 S CA 0.213 58.398 58.200 -0.026 0.000 0.913 269 S CB 0.952 64.129 63.200 -0.038 0.000 0.800 269 S HN 0.531 nan 8.310 nan 0.000 0.505 270 G N 2.047 110.798 108.800 -0.081 0.000 2.829 270 G HA2 -0.175 3.786 3.960 0.001 0.000 0.628 270 G HA3 -0.175 3.786 3.960 0.001 0.000 0.628 270 G C 0.275 175.080 174.900 -0.159 0.000 1.412 270 G CA -0.346 44.689 45.100 -0.108 0.000 0.864 270 G HN 0.108 nan 8.290 nan 0.000 0.544 271 I N 0.470 120.918 120.570 -0.204 0.000 2.252 271 I HA -0.114 4.056 4.170 0.001 0.000 0.245 271 I C 2.948 179.039 176.117 -0.043 0.000 1.102 271 I CA 2.290 63.518 61.300 -0.119 0.000 1.385 271 I CB -1.600 36.319 38.000 -0.134 0.000 1.064 271 I HN 0.683 nan 8.210 nan 0.000 0.414 272 S N 1.259 116.828 115.700 -0.218 0.000 2.427 272 S HA -0.278 4.192 4.470 0.001 0.000 0.231 272 S C 1.637 176.278 174.600 0.069 0.000 1.045 272 S CA 2.476 60.668 58.200 -0.014 0.000 1.154 272 S CB -0.292 62.873 63.200 -0.057 0.000 1.093 272 S HN 0.432 nan 8.310 nan 0.000 0.422 273 D N 0.750 121.160 120.400 0.015 0.000 2.178 273 D HA 0.091 4.731 4.640 0.001 0.000 0.202 273 D C 2.086 178.410 176.300 0.040 0.000 0.974 273 D CA 1.031 55.036 54.000 0.009 0.000 0.841 273 D CB -0.361 40.436 40.800 -0.006 0.000 0.953 273 D HN 0.427 nan 8.370 nan 0.000 0.478 274 A N 0.386 123.225 122.820 0.032 0.000 1.877 274 A HA -0.145 4.176 4.320 0.001 0.000 0.216 274 A C 2.156 179.934 177.584 0.325 0.000 1.186 274 A CA 0.976 53.054 52.037 0.069 0.000 0.620 274 A CB -0.797 18.036 19.000 -0.278 0.000 0.822 274 A HN 0.221 nan 8.150 nan 0.000 0.443 275 L N -0.875 120.577 121.223 0.383 0.000 2.083 275 L HA -0.197 4.143 4.340 0.001 0.000 0.209 275 L C 3.071 180.051 176.870 0.184 0.000 1.083 275 L CA 0.992 56.042 54.840 0.350 0.000 0.752 275 L CB -0.551 41.699 42.059 0.319 0.000 0.899 275 L HN 0.457 nan 8.230 nan 0.000 0.433 276 A N 0.378 123.273 122.820 0.126 0.000 1.873 276 A HA -0.153 4.168 4.320 0.001 0.000 0.215 276 A C 2.207 179.812 177.584 0.035 0.000 1.186 276 A CA 1.367 53.432 52.037 0.046 0.000 0.616 276 A CB -0.604 18.384 19.000 -0.019 0.000 0.823 276 A HN 0.324 nan 8.150 nan 0.000 0.442 277 I N -0.401 120.203 120.570 0.058 0.000 2.286 277 I HA -0.225 3.946 4.170 0.001 0.000 0.248 277 I C 2.341 178.497 176.117 0.065 0.000 1.115 277 I CA 0.999 62.333 61.300 0.057 0.000 1.392 277 I CB -0.284 37.765 38.000 0.082 0.000 1.065 277 I HN 0.153 nan 8.210 nan 0.000 0.418 278 V N 0.599 120.574 119.914 0.100 0.000 2.287 278 V HA -0.260 3.860 4.120 0.001 0.000 0.248 278 V C 2.519 178.607 176.094 -0.010 0.000 1.053 278 V CA 1.819 64.138 62.300 0.032 0.000 1.027 278 V CB -0.571 31.272 31.823 0.035 0.000 0.646 278 V HN 0.404 nan 8.190 nan 0.000 0.447 279 E N -0.192 120.013 120.200 0.008 0.000 2.106 279 E HA -0.143 4.207 4.350 0.001 0.000 0.192 279 E C 2.139 178.731 176.600 -0.013 0.000 0.984 279 E CA 1.254 57.650 56.400 -0.007 0.000 0.806 279 E CB -0.296 29.407 29.700 0.004 0.000 0.750 279 E HN 0.588 nan 8.360 nan 0.000 0.458 280 I N 1.123 121.689 120.570 -0.007 0.000 2.226 280 I HA -0.264 3.906 4.170 0.001 0.000 0.245 280 I C 2.496 178.604 176.117 -0.014 0.000 1.100 280 I CA 1.128 62.421 61.300 -0.012 0.000 1.374 280 I CB -0.351 37.641 38.000 -0.013 0.000 1.057 280 I HN -0.000 nan 8.210 nan 0.000 0.413 281 A N 0.655 123.467 122.820 -0.014 0.000 1.877 281 A HA -0.222 4.098 4.320 0.001 0.000 0.216 281 A C 2.147 179.704 177.584 -0.047 0.000 1.186 281 A CA 1.688 53.708 52.037 -0.028 0.000 0.620 281 A CB -0.660 18.322 19.000 -0.030 0.000 0.822 281 A HN 0.475 nan 8.150 nan 0.000 0.443 282 E N 0.177 120.345 120.200 -0.053 0.000 2.409 282 E HA -0.037 4.313 4.350 0.001 0.000 0.198 282 E C 1.135 177.710 176.600 -0.041 0.000 1.024 282 E CA 0.878 57.243 56.400 -0.057 0.000 0.861 282 E CB -0.081 29.581 29.700 -0.065 0.000 0.788 282 E HN 0.506 nan 8.360 nan 0.000 0.521 283 S N -0.038 115.643 115.700 -0.031 0.000 2.557 283 S HA 0.033 4.503 4.470 0.001 0.000 0.223 283 S C 1.076 175.665 174.600 -0.019 0.000 0.969 283 S CA 0.096 58.283 58.200 -0.022 0.000 0.927 283 S CB 0.580 63.770 63.200 -0.016 0.000 0.806 283 S HN 0.223 nan 8.310 nan 0.000 0.489 284 S N -0.534 115.152 115.700 -0.023 0.000 3.053 284 S HA 0.463 4.934 4.470 0.001 0.000 0.255 284 S C 1.035 175.620 174.600 -0.025 0.000 0.976 284 S CA 0.198 58.387 58.200 -0.018 0.000 1.159 284 S CB 0.199 63.393 63.200 -0.011 0.000 1.110 284 S HN 0.606 nan 8.310 nan 0.000 0.633 285 G N 1.265 110.043 108.800 -0.038 0.000 2.153 285 G HA2 -0.244 3.716 3.960 0.001 0.000 0.252 285 G HA3 -0.244 3.716 3.960 0.001 0.000 0.252 285 G C -0.212 174.646 174.900 -0.071 0.000 0.994 285 G CA 0.404 45.475 45.100 -0.048 0.000 0.698 285 G HN 0.729 nan 8.290 nan 0.000 0.521 286 L N 0.416 121.594 121.223 -0.076 0.000 2.292 286 L HA 0.715 5.055 4.340 0.001 0.000 0.284 286 L C 0.503 177.264 176.870 -0.182 0.000 1.065 286 L CA -0.565 54.215 54.840 -0.101 0.000 0.806 286 L CB 0.822 42.854 42.059 -0.046 0.000 1.175 286 L HN 0.179 nan 8.230 nan 0.000 0.431 287 K N 4.292 124.469 120.400 -0.373 0.000 2.087 287 K HA 0.706 5.026 4.320 0.001 0.000 0.255 287 K C -1.173 175.204 176.600 -0.371 0.000 0.988 287 K CA -0.471 55.475 56.287 -0.568 0.000 0.915 287 K CB 1.153 32.938 32.500 -1.190 0.000 1.043 287 K HN 0.509 nan 8.250 nan 0.000 0.457 288 L N 2.414 123.611 121.223 -0.044 0.000 2.371 288 L HA 0.617 4.957 4.340 0.001 0.000 0.262 288 L C -0.614 176.625 176.870 0.615 0.000 1.006 288 L CA -0.990 54.048 54.840 0.331 0.000 0.818 288 L CB 1.886 44.070 42.059 0.209 0.000 1.354 288 L HN 0.688 nan 8.230 nan 0.000 0.415 289 M N 1.583 121.543 119.600 0.600 0.000 2.593 289 M HA 0.686 5.167 4.480 0.001 0.000 0.290 289 M C -1.727 174.615 176.300 0.069 0.000 1.244 289 M CA -0.632 54.885 55.300 0.361 0.000 0.857 289 M CB 2.973 35.713 32.600 0.234 0.000 1.738 289 M HN 0.552 nan 8.290 nan 0.000 0.461 290 I N 1.452 121.814 120.570 -0.346 0.000 2.465 290 I HA 0.859 5.030 4.170 0.001 0.000 0.291 290 I C -0.537 175.430 176.117 -0.249 0.000 1.014 290 I CA -0.254 60.712 61.300 -0.557 0.000 1.093 290 I CB 1.928 39.169 38.000 -1.265 0.000 1.267 290 I HN 0.983 nan 8.210 nan 0.000 0.431 291 G N 5.177 113.871 108.800 -0.176 0.000 3.209 291 G HA2 0.741 4.701 3.960 0.001 0.000 0.236 291 G HA3 0.741 4.701 3.960 0.001 0.000 0.236 291 G C -1.156 173.683 174.900 -0.102 0.000 1.329 291 G CA -0.350 44.689 45.100 -0.101 0.000 1.015 291 G HN 0.932 nan 8.290 nan 0.000 0.571 292 C N -2.606 116.656 119.300 -0.063 0.000 3.332 292 C HA 0.811 5.272 4.460 0.001 0.000 0.329 292 C C 0.565 175.540 174.990 -0.025 0.000 1.434 292 C CA -0.759 58.225 59.018 -0.056 0.000 1.314 292 C CB 0.941 28.652 27.740 -0.048 0.000 1.664 292 C HN 0.626 nan 8.230 nan 0.000 0.457 293 M N 1.139 120.730 119.600 -0.015 0.000 2.368 293 M HA 0.375 4.856 4.480 0.001 0.000 0.146 293 M C 1.407 177.735 176.300 0.046 0.000 1.502 293 M CA 1.378 56.688 55.300 0.016 0.000 1.424 293 M CB -1.002 31.608 32.600 0.017 0.000 0.768 293 M HN 1.080 nan 8.290 nan 0.000 0.541 294 G N 0.693 109.521 108.800 0.046 0.000 4.250 294 G HA2 0.352 4.313 3.960 0.001 0.000 0.295 294 G HA3 0.352 4.313 3.960 0.001 0.000 0.295 294 G C -0.619 174.259 174.900 -0.037 0.000 1.081 294 G CA -0.220 44.912 45.100 0.054 0.000 0.854 294 G HN 0.328 nan 8.290 nan 0.000 0.524 295 E N 1.312 121.476 120.200 -0.059 0.000 2.442 295 E HA 0.313 4.664 4.350 0.001 0.000 0.262 295 E C 1.091 177.568 176.600 -0.204 0.000 1.004 295 E CA 0.182 56.510 56.400 -0.120 0.000 0.928 295 E CB 0.901 30.530 29.700 -0.119 0.000 0.937 295 E HN 0.405 nan 8.360 nan 0.000 0.446 296 S N 1.086 116.569 115.700 -0.362 0.000 2.671 296 S HA 0.116 4.587 4.470 0.001 0.000 0.272 296 S C 1.336 175.775 174.600 -0.268 0.000 1.174 296 S CA -0.138 57.728 58.200 -0.558 0.000 1.004 296 S CB 1.082 63.510 63.200 -1.286 0.000 1.077 296 S HN 0.558 nan 8.310 nan 0.000 0.553 297 S N 0.313 115.894 115.700 -0.199 0.000 2.383 297 S HA -0.184 4.286 4.470 0.001 0.000 0.229 297 S C 1.819 176.278 174.600 -0.235 0.000 1.030 297 S CA 1.291 59.400 58.200 -0.152 0.000 1.002 297 S CB -1.098 61.940 63.200 -0.269 0.000 0.829 297 S HN 0.696 nan 8.310 nan 0.000 0.467 298 L N 1.556 122.632 121.223 -0.244 0.000 2.141 298 L HA 0.112 4.452 4.340 0.001 0.000 0.209 298 L C 2.438 179.228 176.870 -0.133 0.000 1.094 298 L CA 1.431 56.169 54.840 -0.170 0.000 0.763 298 L CB -0.849 41.140 42.059 -0.118 0.000 0.908 298 L HN 0.473 nan 8.230 nan 0.000 0.437 299 G N -0.360 108.344 108.800 -0.159 0.000 2.396 299 G HA2 -0.225 3.735 3.960 0.001 0.000 0.214 299 G HA3 -0.225 3.735 3.960 0.001 0.000 0.214 299 G C 1.411 176.176 174.900 -0.225 0.000 1.166 299 G CA 0.587 45.583 45.100 -0.174 0.000 0.793 299 G HN 0.310 nan 8.290 nan 0.000 0.533 300 I N 1.501 121.942 120.570 -0.216 0.000 2.493 300 I HA -0.090 4.081 4.170 0.001 0.000 0.254 300 I C 2.270 178.211 176.117 -0.293 0.000 1.160 300 I CA 0.747 61.881 61.300 -0.277 0.000 1.445 300 I CB -0.278 37.458 38.000 -0.441 0.000 1.086 300 I HN 0.213 nan 8.210 nan 0.000 0.433 301 N N 0.326 118.951 118.700 -0.124 0.000 2.137 301 N HA -0.269 4.472 4.740 0.001 0.000 0.190 301 N C 1.810 177.194 175.510 -0.210 0.000 1.017 301 N CA 1.723 54.785 53.050 0.019 0.000 0.859 301 N CB -0.060 38.537 38.487 0.183 0.000 1.002 301 N HN 0.471 nan 8.380 nan 0.000 0.428 302 Q N -0.643 118.796 119.800 -0.602 0.000 2.061 302 Q HA -0.078 4.262 4.340 0.001 0.000 0.204 302 Q C 2.040 177.812 176.000 -0.381 0.000 0.984 302 Q CA 1.866 56.968 55.803 -1.169 0.000 0.846 302 Q CB -0.158 27.916 28.738 -1.107 0.000 0.902 302 Q HN 0.330 nan 8.270 nan 0.000 0.421 303 S N 0.111 115.646 115.700 -0.275 0.000 2.428 303 S HA -0.066 4.405 4.470 0.001 0.000 0.230 303 S C 2.106 176.664 174.600 -0.071 0.000 1.014 303 S CA 0.691 58.811 58.200 -0.132 0.000 0.957 303 S CB -0.017 63.065 63.200 -0.196 0.000 0.784 303 S HN 0.127 nan 8.310 nan 0.000 0.499 304 V N 1.725 121.494 119.914 -0.242 0.000 2.307 304 V HA -0.180 3.940 4.120 0.001 0.000 0.245 304 V C 2.254 178.234 176.094 -0.191 0.000 1.045 304 V CA 1.596 63.680 62.300 -0.360 0.000 1.024 304 V CB -0.693 30.616 31.823 -0.857 0.000 0.651 304 V HN 0.555 nan 8.190 nan 0.000 0.449 305 H N -1.539 117.525 119.070 -0.011 0.000 2.387 305 H HA -0.163 4.393 4.556 0.000 0.000 0.299 305 H C 2.199 177.619 175.328 0.153 0.000 1.090 305 H CA 2.136 58.244 56.048 0.101 0.000 1.332 305 H CB -0.221 29.708 29.762 0.278 0.000 1.386 305 H HN 0.474 nan 8.280 nan 0.000 0.516 306 F N 1.207 121.287 119.950 0.217 0.000 2.102 306 F HA -0.163 4.364 4.527 0.000 0.000 0.298 306 F C 2.635 178.587 175.800 0.254 0.000 1.105 306 F CA 1.316 59.451 58.000 0.225 0.000 1.239 306 F CB -0.207 38.915 39.000 0.203 0.000 0.991 306 F HN 0.089 nan 8.300 nan 0.000 0.474 307 A N 0.249 123.321 122.820 0.420 0.000 1.898 307 A HA -0.094 4.226 4.320 0.001 0.000 0.216 307 A C 2.247 179.960 177.584 0.214 0.000 1.181 307 A CA 1.608 53.935 52.037 0.484 0.000 0.620 307 A CB -1.070 18.171 19.000 0.402 0.000 0.819 307 A HN 0.468 nan 8.150 nan 0.000 0.442 308 L N -0.793 120.454 121.223 0.040 0.000 2.027 308 L HA -0.091 4.249 4.340 0.001 0.000 0.206 308 L C 2.887 179.725 176.870 -0.054 0.000 1.074 308 L CA 1.168 55.978 54.840 -0.050 0.000 0.745 308 L CB -0.847 41.117 42.059 -0.157 0.000 0.898 308 L HN 0.482 nan 8.230 nan 0.000 0.433 309 G N -0.372 108.391 108.800 -0.061 0.000 2.433 309 G HA2 -0.298 3.663 3.960 0.001 0.000 0.216 309 G HA3 -0.298 3.663 3.960 0.001 0.000 0.216 309 G C 1.690 176.521 174.900 -0.115 0.000 1.186 309 G CA 1.446 46.495 45.100 -0.085 0.000 0.779 309 G HN 0.450 nan 8.290 nan 0.000 0.543 310 T N -1.989 112.444 114.554 -0.201 0.000 2.942 310 T HA 0.273 4.623 4.350 0.001 0.000 0.265 310 T C 2.084 176.689 174.700 -0.158 0.000 1.062 310 T CA 1.158 63.111 62.100 -0.244 0.000 1.139 310 T CB -0.484 68.109 68.868 -0.458 0.000 0.883 310 T HN 1.445 nan 8.240 nan 0.000 0.468 311 G N 1.326 110.084 108.800 -0.069 0.000 2.283 311 G HA2 -0.144 3.817 3.960 0.001 0.000 0.280 311 G HA3 -0.144 3.817 3.960 0.001 0.000 0.280 311 G C 0.791 175.619 174.900 -0.121 0.000 1.029 311 G CA 0.272 45.359 45.100 -0.021 0.000 0.840 311 G HN 1.204 nan 8.290 nan 0.000 0.505 312 A N -1.175 121.438 122.820 -0.345 0.000 2.275 312 A HA 0.651 4.972 4.320 0.001 0.000 0.212 312 A C 0.501 177.661 177.584 -0.705 0.000 1.201 312 A CA 0.256 51.943 52.037 -0.584 0.000 0.843 312 A CB 0.086 18.637 19.000 -0.749 0.000 0.873 312 A HN 0.516 nan 8.150 nan 0.000 0.492 313 F N -0.373 119.583 119.950 0.011 0.000 2.436 313 F HA 0.422 4.950 4.527 0.002 0.000 0.340 313 F C 1.168 176.854 175.800 -0.191 0.000 1.113 313 F CA -0.947 56.988 58.000 -0.109 0.000 1.022 313 F CB 1.143 39.969 39.000 -0.291 0.000 1.128 313 F HN -0.004 nan 8.300 nan 0.000 0.466 314 E N 2.051 122.268 120.200 0.028 0.000 2.107 314 E HA -0.015 4.336 4.350 0.001 0.000 0.191 314 E C -0.285 175.985 176.600 -0.550 0.000 0.982 314 E CA 1.186 57.465 56.400 -0.202 0.000 0.809 314 E CB 0.102 29.780 29.700 -0.037 0.000 0.756 314 E HN 0.378 nan 8.360 nan 0.000 0.459 315 F N -0.786 119.165 119.950 0.002 0.000 2.588 315 F HA 0.343 4.870 4.527 0.000 0.000 0.314 315 F C -0.408 175.215 175.800 -0.295 0.000 1.069 315 F CA -0.882 57.086 58.000 -0.054 0.000 0.931 315 F CB 1.516 40.512 39.000 -0.007 0.000 1.260 315 F HN -0.189 nan 8.300 nan 0.000 0.465 316 H N -0.134 119.082 119.070 0.243 0.000 2.658 316 H HA 0.331 4.888 4.556 0.001 0.000 0.337 316 H C -1.330 174.045 175.328 0.078 0.000 1.009 316 H CA -0.847 55.254 56.048 0.089 0.000 1.231 316 H CB 1.623 31.415 29.762 0.049 0.000 1.508 316 H HN 0.382 nan 8.280 nan 0.000 0.517 317 D N 4.061 124.519 120.400 0.097 0.000 2.590 317 D HA 0.182 4.823 4.640 0.001 0.000 0.280 317 D C -0.848 175.473 176.300 0.035 0.000 1.197 317 D CA -0.304 53.730 54.000 0.056 0.000 0.967 317 D CB -0.008 40.797 40.800 0.008 0.000 0.987 317 D HN 0.474 nan 8.370 nan 0.000 0.508 318 L N 2.594 123.861 121.223 0.073 0.000 2.599 318 L HA 0.364 4.705 4.340 0.001 0.000 0.241 318 L C 0.164 177.143 176.870 0.182 0.000 1.207 318 L CA -0.368 54.509 54.840 0.062 0.000 0.987 318 L CB 0.865 42.919 42.059 -0.009 0.000 1.318 318 L HN 0.153 nan 8.230 nan 0.000 0.458 319 D N -1.881 118.602 120.400 0.138 0.000 2.469 319 D HA -0.068 4.572 4.640 0.001 0.000 0.213 319 D C 1.607 177.964 176.300 0.095 0.000 1.135 319 D CA 0.569 54.634 54.000 0.108 0.000 0.834 319 D CB 0.271 41.049 40.800 -0.037 0.000 1.009 319 D HN 0.278 nan 8.370 nan 0.000 0.507 320 S N 1.233 117.014 115.700 0.135 0.000 2.387 320 S HA -0.323 4.148 4.470 0.001 0.000 0.230 320 S C 1.930 176.552 174.600 0.037 0.000 1.035 320 S CA 1.505 59.747 58.200 0.070 0.000 1.014 320 S CB -1.216 62.008 63.200 0.039 0.000 0.836 320 S HN 0.600 nan 8.310 nan 0.000 0.466 321 H N 1.482 120.516 119.070 -0.059 0.000 2.529 321 H HA 0.235 4.791 4.556 0.001 0.000 0.277 321 H C 1.794 177.116 175.328 -0.011 0.000 0.999 321 H CA 0.818 56.828 56.048 -0.063 0.000 1.256 321 H CB -0.695 29.079 29.762 0.020 0.000 1.402 321 H HN 0.457 nan 8.280 nan 0.000 0.566 322 L N 0.014 120.966 121.223 -0.452 0.000 2.418 322 L HA 0.038 4.378 4.340 0.001 0.000 0.218 322 L C 1.836 178.623 176.870 -0.139 0.000 1.125 322 L CA 0.220 54.863 54.840 -0.328 0.000 0.835 322 L CB -0.137 41.747 42.059 -0.292 0.000 0.953 322 L HN 0.139 nan 8.230 nan 0.000 0.454 323 M N -0.534 119.003 119.600 -0.104 0.000 2.509 323 M HA 0.192 4.672 4.480 0.001 0.000 0.250 323 M C 0.922 177.165 176.300 -0.096 0.000 1.132 323 M CA 0.693 55.976 55.300 -0.029 0.000 1.080 323 M CB -0.223 32.426 32.600 0.080 0.000 1.408 323 M HN 0.102 nan 8.290 nan 0.000 0.484 324 L N 0.322 121.438 121.223 -0.179 0.000 2.440 324 L HA 0.342 4.682 4.340 0.001 0.000 0.262 324 L C 0.224 177.065 176.870 -0.049 0.000 1.072 324 L CA -0.705 54.021 54.840 -0.191 0.000 0.798 324 L CB 0.738 42.645 42.059 -0.253 0.000 1.307 324 L HN -0.018 nan 8.230 nan 0.000 0.475 325 K N 1.310 121.718 120.400 0.013 0.000 2.449 325 K HA 0.422 4.742 4.320 0.001 0.000 0.257 325 K C -1.299 175.362 176.600 0.102 0.000 0.989 325 K CA -0.313 56.005 56.287 0.052 0.000 0.916 325 K CB 1.394 33.925 32.500 0.051 0.000 1.136 325 K HN 0.426 nan 8.250 nan 0.000 0.439 326 E N 2.843 123.099 120.200 0.093 0.000 2.218 326 E HA -0.005 4.346 4.350 0.001 0.000 0.263 326 E C 0.479 177.131 176.600 0.088 0.000 0.879 326 E CA -0.381 56.091 56.400 0.120 0.000 0.762 326 E CB 1.600 31.376 29.700 0.127 0.000 1.166 326 E HN 0.592 nan 8.360 nan 0.000 0.415 327 E N 2.523 122.766 120.200 0.071 0.000 2.072 327 E HA -0.092 4.259 4.350 0.001 0.000 0.191 327 E C 0.755 177.390 176.600 0.060 0.000 0.985 327 E CA 0.842 57.273 56.400 0.051 0.000 0.801 327 E CB 0.201 29.922 29.700 0.035 0.000 0.750 327 E HN 0.230 nan 8.360 nan 0.000 0.452 328 V N 1.655 121.609 119.914 0.067 0.000 2.409 328 V HA 0.319 4.439 4.120 0.001 0.000 0.291 328 V C -0.939 175.213 176.094 0.098 0.000 1.020 328 V CA -1.040 61.303 62.300 0.072 0.000 0.848 328 V CB 0.745 32.588 31.823 0.034 0.000 0.990 328 V HN 0.173 nan 8.190 nan 0.000 0.430 329 F N 7.251 127.179 119.950 -0.037 0.000 2.572 329 F HA 0.371 4.898 4.527 0.000 0.000 0.370 329 F C 1.150 176.901 175.800 -0.082 0.000 1.103 329 F CA 0.385 58.345 58.000 -0.066 0.000 1.286 329 F CB 0.590 39.527 39.000 -0.105 0.000 1.105 329 F HN 0.581 nan 8.300 nan 0.000 0.583 330 R N 3.724 123.775 120.500 -0.749 0.000 2.629 330 R HA 0.264 4.604 4.340 0.001 0.000 0.386 330 R C 0.245 176.103 176.300 -0.737 0.000 1.071 330 R CA -0.164 55.593 56.100 -0.571 0.000 1.104 330 R CB 0.648 30.769 30.300 -0.299 0.000 1.370 330 R HN 0.746 nan 8.270 nan 0.000 0.574 331 G N 0.655 108.555 108.800 -1.501 0.000 2.389 331 G HA2 0.208 4.168 3.960 0.001 0.000 0.317 331 G HA3 0.208 4.168 3.960 0.001 0.000 0.317 331 G C -0.200 174.448 174.900 -0.420 0.000 1.137 331 G CA -0.588 43.977 45.100 -0.890 0.000 0.870 331 G HN 0.068 nan 8.290 nan 0.000 0.496 332 K N 1.440 121.875 120.400 0.059 0.000 3.165 332 K HA 0.284 4.604 4.320 0.001 0.000 0.259 332 K C -0.816 176.027 176.600 0.406 0.000 1.282 332 K CA -0.078 56.342 56.287 0.222 0.000 1.259 332 K CB -0.329 32.346 32.500 0.292 0.000 1.546 332 K HN 0.490 nan 8.250 nan 0.000 0.384 333 F N -2.578 117.515 119.950 0.237 0.000 2.779 333 F HA 0.523 5.051 4.527 0.001 0.000 0.316 333 F C -1.305 174.608 175.800 0.189 0.000 1.164 333 F CA -1.608 56.476 58.000 0.140 0.000 0.924 333 F CB 0.861 39.864 39.000 0.005 0.000 1.348 333 F HN -0.232 nan 8.300 nan 0.000 0.467 334 I N 2.115 122.853 120.570 0.280 0.000 2.330 334 I HA 0.328 4.498 4.170 0.001 0.000 0.289 334 I C -0.896 175.312 176.117 0.151 0.000 1.001 334 I CA -0.677 60.659 61.300 0.059 0.000 1.193 334 I CB 1.632 39.657 38.000 0.043 0.000 1.345 334 I HN 0.553 nan 8.210 nan 0.000 0.461 335 Q N 5.281 125.018 119.800 -0.105 0.000 2.390 335 Q HA 0.186 4.527 4.340 0.001 0.000 0.249 335 Q C -0.998 174.957 176.000 -0.075 0.000 0.996 335 Q CA -0.165 55.652 55.803 0.023 0.000 0.899 335 Q CB 0.687 29.368 28.738 -0.095 0.000 1.216 335 Q HN 0.466 nan 8.270 nan 0.000 0.465 336 D N 3.874 124.258 120.400 -0.027 0.000 2.479 336 D HA 0.489 5.129 4.640 0.001 0.000 0.247 336 D C 0.646 176.888 176.300 -0.096 0.000 1.119 336 D CA 0.742 54.700 54.000 -0.069 0.000 0.922 336 D CB -0.030 40.737 40.800 -0.055 0.000 1.014 336 D HN 0.695 nan 8.370 nan 0.000 0.510 337 G N 4.700 113.428 108.800 -0.121 0.000 2.561 337 G HA2 -0.281 3.680 3.960 0.001 0.000 0.289 337 G HA3 -0.281 3.680 3.960 0.001 0.000 0.289 337 G C -1.393 173.345 174.900 -0.270 0.000 1.169 337 G CA 0.097 45.069 45.100 -0.214 0.000 0.980 337 G HN 0.490 nan 8.290 nan 0.000 0.550 338 P HA 0.165 nan 4.420 nan 0.000 0.249 338 P C 0.621 177.874 177.300 -0.079 0.000 1.229 338 P CA 0.507 63.356 63.100 -0.418 0.000 0.788 338 P CB 0.240 31.484 31.700 -0.759 0.000 1.072 339 R N -0.093 120.356 120.500 -0.085 0.000 2.604 339 R HA 0.678 5.018 4.340 0.001 0.000 0.287 339 R C -0.155 176.146 176.300 0.001 0.000 0.970 339 R CA -0.688 55.386 56.100 -0.044 0.000 0.946 339 R CB 1.230 31.493 30.300 -0.062 0.000 1.127 339 R HN -0.049 nan 8.270 nan 0.000 0.473 340 M N 1.723 121.307 119.600 -0.025 0.000 2.326 340 M HA 0.477 4.958 4.480 0.001 0.000 0.306 340 M C -0.537 175.744 176.300 -0.032 0.000 1.054 340 M CA -0.174 55.133 55.300 0.010 0.000 0.922 340 M CB 2.461 34.977 32.600 -0.139 0.000 1.632 340 M HN 0.343 nan 8.290 nan 0.000 0.436 341 R N 0.677 121.204 120.500 0.045 0.000 2.905 341 R HA 0.887 5.227 4.340 0.001 0.000 0.260 341 R C -1.580 174.756 176.300 0.060 0.000 1.086 341 R CA -1.150 54.957 56.100 0.012 0.000 0.978 341 R CB 2.556 32.865 30.300 0.016 0.000 1.215 341 R HN 0.491 nan 8.270 nan 0.000 0.480 342 V N 0.807 120.737 119.914 0.027 0.000 2.919 342 V HA 0.454 4.575 4.120 0.001 0.000 0.316 342 V C -0.518 175.636 176.094 0.099 0.000 1.077 342 V CA -0.572 61.767 62.300 0.065 0.000 0.977 342 V CB 2.031 33.847 31.823 -0.012 0.000 1.039 342 V HN 0.661 nan 8.190 nan 0.000 0.441 343 K N 0.000 120.476 120.400 0.127 0.000 2.780 343 K HA 0.000 4.320 4.320 0.001 0.000 0.191 343 K CA 0.000 56.356 56.287 0.115 0.000 0.838 343 K CB 0.000 32.557 32.500 0.095 0.000 1.064 343 K HN 0.000 nan 8.250 nan 0.000 0.543