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 2h92_1_B DATA FIRST_RESID 3 DATA SEQUENCE AINIALDGPA AAGKSTIAKR VASELSMIYV DTGAMYRALT YKYLKLNKTE DATA SEQUENCE DFAKLVDQTT LDLTYKADKG QCVILDNEDV TDFLRNNDVT QHVSYVASKE DATA SEQUENCE PVRSFAVKKQ KELAAEKGIV MDGRDIGTVV LPDADLKVYM IASVEERAER DATA SEQUENCE RYKDNQLRGI ESNFEDLKRD IEARDQYDMN REISPLRKAD DAVTLDTTGK DATA SEQUENCE SIEEVTDEIL AMVSQI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.581 177.584 -0.006 0.000 1.274 3 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 3 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 4 I N 1.247 121.814 120.570 -0.005 0.000 2.865 4 I HA 0.550 4.720 4.170 -0.000 0.000 0.302 4 I C -1.180 174.937 176.117 -0.001 0.000 1.140 4 I CA -1.000 60.299 61.300 -0.002 0.000 1.021 4 I CB 2.313 40.313 38.000 -0.000 0.000 1.233 4 I HN 0.705 nan 8.210 nan 0.000 0.427 5 N N 6.157 124.860 118.700 0.004 0.000 2.321 5 N HA 0.588 5.328 4.740 -0.000 0.000 0.299 5 N C -1.417 174.102 175.510 0.015 0.000 1.048 5 N CA -0.647 52.408 53.050 0.008 0.000 0.836 5 N CB 2.258 40.750 38.487 0.008 0.000 1.269 5 N HN 0.360 nan 8.380 nan 0.000 0.486 6 I N 1.988 122.572 120.570 0.022 0.000 2.418 6 I HA 0.389 4.559 4.170 -0.000 0.000 0.287 6 I C -0.313 175.827 176.117 0.039 0.000 1.008 6 I CA -0.669 60.648 61.300 0.027 0.000 1.104 6 I CB 1.697 39.711 38.000 0.023 0.000 1.264 6 I HN 0.486 nan 8.210 nan 0.000 0.438 7 A N 7.360 130.204 122.820 0.040 0.000 2.289 7 A HA 0.705 5.025 4.320 -0.000 0.000 0.298 7 A C -0.887 176.725 177.584 0.046 0.000 1.208 7 A CA -0.285 51.782 52.037 0.049 0.000 0.845 7 A CB 0.488 19.519 19.000 0.052 0.000 1.125 7 A HN 0.561 nan 8.150 nan 0.000 0.517 8 L N 3.766 125.017 121.223 0.046 0.000 2.366 8 L HA 0.380 4.720 4.340 -0.000 0.000 0.266 8 L C -0.806 176.059 176.870 -0.007 0.000 1.010 8 L CA 0.123 54.974 54.840 0.018 0.000 0.879 8 L CB 1.245 43.318 42.059 0.023 0.000 1.228 8 L HN 0.687 nan 8.230 nan 0.000 0.439 9 D N 2.295 122.663 120.400 -0.053 0.000 2.228 9 D HA 0.849 5.489 4.640 -0.000 0.000 0.247 9 D C -0.016 176.016 176.300 -0.447 0.000 0.995 9 D CA -0.220 53.705 54.000 -0.125 0.000 0.903 9 D CB 2.661 43.478 40.800 0.029 0.000 1.205 9 D HN 0.591 nan 8.370 nan 0.000 0.459 10 G N 0.755 109.305 108.800 -0.417 0.000 2.338 10 G HA2 0.287 4.247 3.960 -0.000 0.000 0.295 10 G HA3 0.287 4.247 3.960 -0.000 0.000 0.295 10 G C -3.183 171.591 174.900 -0.210 0.000 1.461 10 G CA -0.805 43.973 45.100 -0.536 0.000 0.817 10 G HN 0.169 nan 8.290 nan 0.000 0.556 11 P HA 0.478 nan 4.420 nan 0.000 0.286 11 P C 0.343 177.628 177.300 -0.024 0.000 1.293 11 P CA 0.163 63.245 63.100 -0.030 0.000 0.770 11 P CB 0.643 32.349 31.700 0.010 0.000 1.206 12 A N -0.353 122.466 122.820 -0.003 0.000 2.462 12 A HA 0.392 4.712 4.320 -0.000 0.000 0.243 12 A C 1.107 178.691 177.584 0.001 0.000 1.076 12 A CA 0.512 52.550 52.037 0.002 0.000 0.773 12 A CB -1.468 17.535 19.000 0.006 0.000 1.010 12 A HN 0.811 nan 8.150 nan 0.000 0.493 13 A N 0.413 123.238 122.820 0.008 0.000 2.799 13 A HA -0.001 4.319 4.320 -0.000 0.000 0.287 13 A C 1.370 178.958 177.584 0.008 0.000 1.484 13 A CA 1.571 53.616 52.037 0.013 0.000 0.813 13 A CB -1.784 17.226 19.000 0.017 0.000 1.009 13 A HN 2.462 nan 8.150 nan 0.000 0.545 14 A N -1.729 121.087 122.820 -0.007 0.000 2.218 14 A HA 0.507 4.827 4.320 -0.000 0.000 0.209 14 A C 2.457 180.030 177.584 -0.019 0.000 1.168 14 A CA 1.660 53.686 52.037 -0.019 0.000 0.804 14 A CB -0.501 18.468 19.000 -0.051 0.000 0.834 14 A HN 2.712 nan 8.150 nan 0.000 0.482 15 G N -0.354 108.439 108.800 -0.012 0.000 2.232 15 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.226 15 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.226 15 G C 1.118 175.998 174.900 -0.034 0.000 0.996 15 G CA 0.594 45.683 45.100 -0.018 0.000 0.626 15 G HN 0.428 nan 8.290 nan 0.000 0.509 16 K N 1.073 121.453 120.400 -0.033 0.000 2.067 16 K HA -0.332 3.988 4.320 -0.000 0.000 0.226 16 K C 2.913 179.475 176.600 -0.062 0.000 1.046 16 K CA 2.939 59.205 56.287 -0.034 0.000 0.967 16 K CB -0.686 31.813 32.500 -0.002 0.000 0.749 16 K HN 0.861 nan 8.250 nan 0.000 0.456 17 S N 0.484 116.187 115.700 0.005 0.000 2.359 17 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 17 S C 2.148 176.584 174.600 -0.273 0.000 1.035 17 S CA 2.067 60.262 58.200 -0.009 0.000 1.018 17 S CB -0.954 62.361 63.200 0.192 0.000 0.876 17 S HN 0.299 nan 8.310 nan 0.000 0.448 18 T N 3.322 117.798 114.554 -0.129 0.000 2.622 18 T HA -0.009 4.341 4.350 -0.000 0.000 0.266 18 T C 1.838 176.426 174.700 -0.186 0.000 1.047 18 T CA 1.593 63.618 62.100 -0.126 0.000 1.159 18 T CB -0.484 68.348 68.868 -0.061 0.000 0.863 18 T HN 0.279 nan 8.240 nan 0.000 0.422 19 I N 1.853 122.329 120.570 -0.157 0.000 2.163 19 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 19 I C 2.960 178.944 176.117 -0.223 0.000 1.085 19 I CA 1.449 62.661 61.300 -0.147 0.000 1.347 19 I CB -1.646 36.294 38.000 -0.100 0.000 1.044 19 I HN 0.215 nan 8.210 nan 0.000 0.408 20 A N 0.598 123.205 122.820 -0.356 0.000 2.019 20 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 20 A C 2.344 179.574 177.584 -0.590 0.000 1.164 20 A CA 1.463 53.215 52.037 -0.475 0.000 0.644 20 A CB -0.433 18.200 19.000 -0.611 0.000 0.805 20 A HN 0.411 nan 8.150 nan 0.000 0.449 21 K N -0.612 119.388 120.400 -0.666 0.000 2.001 21 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 21 K C 2.338 178.847 176.600 -0.151 0.000 1.048 21 K CA 1.260 57.338 56.287 -0.350 0.000 0.932 21 K CB -0.212 32.160 32.500 -0.213 0.000 0.715 21 K HN 0.374 nan 8.250 nan 0.000 0.437 22 R N 0.719 121.136 120.500 -0.139 0.000 2.080 22 R HA -0.113 4.227 4.340 -0.000 0.000 0.236 22 R C 2.396 178.657 176.300 -0.065 0.000 1.137 22 R CA 1.403 57.456 56.100 -0.079 0.000 0.943 22 R CB -0.752 29.507 30.300 -0.069 0.000 0.846 22 R HN 0.017 nan 8.270 nan 0.000 0.431 23 V N 1.338 121.204 119.914 -0.079 0.000 2.282 23 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 23 V C 2.556 178.628 176.094 -0.036 0.000 1.057 23 V CA 2.100 64.368 62.300 -0.052 0.000 1.032 23 V CB -0.844 30.947 31.823 -0.054 0.000 0.645 23 V HN 0.446 nan 8.190 nan 0.000 0.447 24 A N -0.459 122.339 122.820 -0.037 0.000 1.908 24 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 24 A C 2.581 180.160 177.584 -0.008 0.000 1.181 24 A CA 2.458 54.492 52.037 -0.005 0.000 0.627 24 A CB -0.867 18.156 19.000 0.039 0.000 0.818 24 A HN 0.567 nan 8.150 nan 0.000 0.445 25 S N -0.331 115.361 115.700 -0.013 0.000 2.353 25 S HA -0.214 4.256 4.470 -0.000 0.000 0.222 25 S C 1.879 176.472 174.600 -0.011 0.000 1.035 25 S CA 1.658 59.853 58.200 -0.009 0.000 1.025 25 S CB -0.494 62.700 63.200 -0.010 0.000 0.902 25 S HN 0.575 nan 8.310 nan 0.000 0.440 26 E N 0.344 120.535 120.200 -0.016 0.000 2.160 26 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 26 E C 1.402 177.995 176.600 -0.011 0.000 0.991 26 E CA 0.843 57.235 56.400 -0.014 0.000 0.810 26 E CB -0.242 29.449 29.700 -0.016 0.000 0.742 26 E HN 0.437 nan 8.360 nan 0.000 0.466 27 L N 0.218 121.434 121.223 -0.012 0.000 2.700 27 L HA 0.141 4.481 4.340 -0.000 0.000 0.234 27 L C 0.367 177.230 176.870 -0.012 0.000 1.156 27 L CA 0.088 54.922 54.840 -0.011 0.000 0.946 27 L CB -0.104 41.950 42.059 -0.010 0.000 1.216 27 L HN -0.189 nan 8.230 nan 0.000 0.493 28 S N 0.217 115.910 115.700 -0.012 0.000 3.631 28 S HA -0.217 4.253 4.470 -0.000 0.000 0.366 28 S C 0.404 174.991 174.600 -0.021 0.000 0.993 28 S CA 0.894 59.086 58.200 -0.015 0.000 1.167 28 S CB -1.187 62.005 63.200 -0.013 0.000 0.909 28 S HN 0.423 nan 8.310 nan 0.000 0.478 29 M N -0.134 119.453 119.600 -0.021 0.000 2.819 29 M HA 0.649 5.129 4.480 -0.000 0.000 0.300 29 M C -0.039 176.234 176.300 -0.044 0.000 1.237 29 M CA -0.731 54.550 55.300 -0.031 0.000 0.813 29 M CB 1.351 33.941 32.600 -0.015 0.000 1.755 29 M HN 0.151 nan 8.290 nan 0.000 0.484 30 I N 0.537 121.060 120.570 -0.078 0.000 2.412 30 I HA 0.251 4.421 4.170 -0.000 0.000 0.296 30 I C -1.285 174.810 176.117 -0.037 0.000 0.987 30 I CA -0.667 60.546 61.300 -0.146 0.000 1.180 30 I CB 1.383 39.173 38.000 -0.351 0.000 1.340 30 I HN 0.460 nan 8.210 nan 0.000 0.455 31 Y N 7.193 127.421 120.300 -0.120 0.000 2.350 31 Y HA 0.532 5.082 4.550 -0.000 0.000 0.340 31 Y C -0.857 175.081 175.900 0.062 0.000 1.006 31 Y CA -0.940 57.151 58.100 -0.015 0.000 1.166 31 Y CB 0.940 39.419 38.460 0.031 0.000 1.168 31 Y HN 0.208 nan 8.280 nan 0.000 0.502 32 V N 7.114 126.877 119.914 -0.251 0.000 2.357 32 V HA 0.172 4.292 4.120 -0.000 0.000 0.284 32 V C -0.701 175.094 176.094 -0.498 0.000 1.018 32 V CA -0.878 61.243 62.300 -0.298 0.000 0.841 32 V CB 1.364 33.142 31.823 -0.074 0.000 0.991 32 V HN 0.732 nan 8.190 nan 0.000 0.437 33 D N 3.697 123.719 120.400 -0.630 0.000 2.411 33 D HA 0.144 4.784 4.640 -0.000 0.000 0.225 33 D C 1.405 177.634 176.300 -0.118 0.000 1.156 33 D CA 0.098 53.884 54.000 -0.356 0.000 0.874 33 D CB 1.669 42.269 40.800 -0.334 0.000 1.034 33 D HN 0.652 nan 8.370 nan 0.000 0.502 34 T N 0.097 114.639 114.554 -0.019 0.000 2.995 34 T HA 0.009 4.359 4.350 -0.000 0.000 0.269 34 T C 1.984 176.748 174.700 0.107 0.000 1.091 34 T CA 0.724 62.838 62.100 0.023 0.000 1.128 34 T CB -0.224 68.701 68.868 0.094 0.000 0.891 34 T HN 0.298 nan 8.240 nan 0.000 0.492 35 G N 1.470 110.353 108.800 0.139 0.000 2.442 35 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.219 35 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.219 35 G C 1.900 176.877 174.900 0.129 0.000 1.141 35 G CA 0.803 46.014 45.100 0.185 0.000 0.763 35 G HN 0.731 nan 8.290 nan 0.000 0.554 36 A N 0.694 123.542 122.820 0.047 0.000 1.940 36 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 36 A C 2.472 180.054 177.584 -0.004 0.000 1.176 36 A CA 1.936 53.980 52.037 0.012 0.000 0.631 36 A CB -0.370 18.605 19.000 -0.041 0.000 0.814 36 A HN 0.417 nan 8.150 nan 0.000 0.446 37 M N -2.171 117.392 119.600 -0.062 0.000 2.086 37 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 37 M C 2.197 178.418 176.300 -0.131 0.000 1.067 37 M CA 1.787 57.002 55.300 -0.142 0.000 1.116 37 M CB -0.626 31.797 32.600 -0.296 0.000 1.348 37 M HN 0.553 nan 8.290 nan 0.000 0.407 38 Y N -0.033 120.299 120.300 0.054 0.000 2.242 38 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 38 Y C 2.548 178.491 175.900 0.071 0.000 1.137 38 Y CA 1.180 59.313 58.100 0.055 0.000 1.181 38 Y CB -0.321 38.156 38.460 0.028 0.000 0.989 38 Y HN 0.134 nan 8.280 nan 0.000 0.527 39 R N -0.191 120.430 120.500 0.202 0.000 2.075 39 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 39 R C 2.547 178.957 176.300 0.183 0.000 1.126 39 R CA 1.081 57.287 56.100 0.177 0.000 0.963 39 R CB -0.553 29.829 30.300 0.136 0.000 0.858 39 R HN 0.315 nan 8.270 nan 0.000 0.435 40 A N 1.039 123.932 122.820 0.122 0.000 1.902 40 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 40 A C 1.968 179.667 177.584 0.191 0.000 1.181 40 A CA 1.120 53.224 52.037 0.112 0.000 0.623 40 A CB -0.375 18.645 19.000 0.033 0.000 0.818 40 A HN 0.097 nan 8.150 nan 0.000 0.443 41 L N -0.024 121.295 121.223 0.160 0.000 2.131 41 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 41 L C 2.598 179.609 176.870 0.236 0.000 1.092 41 L CA 2.324 57.267 54.840 0.170 0.000 0.759 41 L CB -1.588 40.555 42.059 0.140 0.000 0.903 41 L HN 0.392 nan 8.230 nan 0.000 0.435 42 T N -2.052 112.651 114.554 0.248 0.000 2.857 42 T HA -0.220 4.130 4.350 -0.000 0.000 0.266 42 T C 1.746 176.656 174.700 0.350 0.000 1.048 42 T CA 1.134 63.409 62.100 0.291 0.000 1.139 42 T CB -0.366 68.650 68.868 0.246 0.000 0.874 42 T HN 0.324 nan 8.240 nan 0.000 0.455 43 Y N 2.272 122.674 120.300 0.171 0.000 2.181 43 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 43 Y C 2.420 178.376 175.900 0.095 0.000 1.146 43 Y CA 1.684 59.859 58.100 0.125 0.000 1.164 43 Y CB -0.093 38.429 38.460 0.102 0.000 0.982 43 Y HN -0.031 nan 8.280 nan 0.000 0.515 44 K N -0.205 120.366 120.400 0.284 0.000 2.057 44 K HA -0.243 4.077 4.320 -0.000 0.000 0.206 44 K C 2.064 178.705 176.600 0.068 0.000 1.050 44 K CA 1.825 58.196 56.287 0.139 0.000 0.935 44 K CB -1.148 31.441 32.500 0.147 0.000 0.715 44 K HN 0.545 nan 8.250 nan 0.000 0.439 45 Y N 0.735 121.045 120.300 0.017 0.000 2.165 45 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 45 Y C 1.528 177.378 175.900 -0.084 0.000 1.155 45 Y CA 1.929 60.028 58.100 -0.002 0.000 1.164 45 Y CB -0.254 38.287 38.460 0.135 0.000 0.978 45 Y HN 0.045 nan 8.280 nan 0.000 0.513 46 L N 0.500 121.628 121.223 -0.158 0.000 2.056 46 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 46 L C 2.694 179.362 176.870 -0.336 0.000 1.078 46 L CA 1.823 56.454 54.840 -0.348 0.000 0.749 46 L CB -0.572 41.353 42.059 -0.224 0.000 0.901 46 L HN 0.177 nan 8.230 nan 0.000 0.433 47 K N 0.735 120.944 120.400 -0.318 0.000 2.147 47 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 47 K C 1.500 177.971 176.600 -0.215 0.000 1.049 47 K CA 1.028 57.144 56.287 -0.284 0.000 0.936 47 K CB 0.021 32.351 32.500 -0.284 0.000 0.722 47 K HN 0.301 nan 8.250 nan 0.000 0.446 48 L N 2.065 123.162 121.223 -0.210 0.000 2.779 48 L HA 0.072 4.412 4.340 -0.000 0.000 0.239 48 L C -0.336 176.386 176.870 -0.246 0.000 1.245 48 L CA -0.252 54.474 54.840 -0.190 0.000 1.064 48 L CB -0.463 41.508 42.059 -0.148 0.000 1.350 48 L HN 0.261 nan 8.230 nan 0.000 0.455 49 N N 1.753 120.286 118.700 -0.279 0.000 2.727 49 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 49 N C -0.161 175.116 175.510 -0.389 0.000 1.048 49 N CA 0.757 53.636 53.050 -0.285 0.000 0.714 49 N CB -0.800 37.573 38.487 -0.190 0.000 0.959 49 N HN 0.452 nan 8.380 nan 0.000 0.544 50 K N -1.852 118.135 120.400 -0.688 0.000 3.148 50 K HA -0.224 4.096 4.320 -0.000 0.000 0.267 50 K C 0.289 176.600 176.600 -0.482 0.000 0.996 50 K CA 1.181 56.781 56.287 -1.145 0.000 0.737 50 K CB -1.779 30.267 32.500 -0.757 0.000 1.308 50 K HN 0.517 nan 8.250 nan 0.000 0.470 51 T N 0.199 114.539 114.554 -0.356 0.000 2.946 51 T HA -0.033 4.317 4.350 -0.000 0.000 0.311 51 T C 1.222 175.751 174.700 -0.286 0.000 1.063 51 T CA 0.158 62.119 62.100 -0.231 0.000 1.139 51 T CB 0.602 69.330 68.868 -0.233 0.000 0.994 51 T HN 0.230 nan 8.240 nan 0.000 0.547 52 E N 1.985 122.047 120.200 -0.231 0.000 2.479 52 E HA 0.038 4.388 4.350 -0.000 0.000 0.193 52 E C 0.088 176.468 176.600 -0.368 0.000 1.049 52 E CA 0.096 56.374 56.400 -0.202 0.000 0.870 52 E CB 0.235 29.977 29.700 0.071 0.000 0.944 52 E HN 0.627 nan 8.360 nan 0.000 0.492 53 D N 0.070 120.240 120.400 -0.383 0.000 2.563 53 D HA 0.038 4.678 4.640 -0.000 0.000 0.222 53 D C 0.411 176.535 176.300 -0.293 0.000 1.145 53 D CA -0.351 53.515 54.000 -0.222 0.000 1.001 53 D CB -0.530 40.191 40.800 -0.133 0.000 1.049 53 D HN -0.108 nan 8.370 nan 0.000 0.515 54 F N 1.356 121.318 119.950 0.021 0.000 2.325 54 F HA -0.002 4.525 4.527 -0.000 0.000 0.299 54 F C 2.469 178.250 175.800 -0.033 0.000 1.090 54 F CA 0.652 58.648 58.000 -0.008 0.000 1.392 54 F CB -0.363 38.616 39.000 -0.034 0.000 1.053 54 F HN 0.395 nan 8.300 nan 0.000 0.521 55 A N 0.244 123.132 122.820 0.113 0.000 1.877 55 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 55 A C 2.275 179.858 177.584 -0.003 0.000 1.186 55 A CA 1.850 53.919 52.037 0.053 0.000 0.620 55 A CB -0.678 18.352 19.000 0.049 0.000 0.822 55 A HN 0.346 nan 8.150 nan 0.000 0.443 56 K N -0.331 120.055 120.400 -0.023 0.000 2.097 56 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 56 K C 1.984 178.542 176.600 -0.070 0.000 1.050 56 K CA 1.171 57.431 56.287 -0.045 0.000 0.938 56 K CB -0.280 32.189 32.500 -0.051 0.000 0.718 56 K HN 0.471 nan 8.250 nan 0.000 0.442 57 L N 0.823 121.999 121.223 -0.078 0.000 2.012 57 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 57 L C 2.038 178.823 176.870 -0.142 0.000 1.073 57 L CA 1.295 56.084 54.840 -0.084 0.000 0.748 57 L CB -0.225 41.806 42.059 -0.046 0.000 0.891 57 L HN 0.019 nan 8.230 nan 0.000 0.431 58 V N 0.158 119.961 119.914 -0.186 0.000 2.427 58 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 58 V C 2.131 178.004 176.094 -0.369 0.000 1.051 58 V CA 2.119 64.150 62.300 -0.449 0.000 1.048 58 V CB -0.533 31.050 31.823 -0.399 0.000 0.666 58 V HN 0.621 nan 8.190 nan 0.000 0.456 59 D N -0.230 120.075 120.400 -0.158 0.000 2.117 59 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 59 D C 1.786 178.049 176.300 -0.062 0.000 0.987 59 D CA 1.049 55.006 54.000 -0.072 0.000 0.829 59 D CB -0.007 40.775 40.800 -0.029 0.000 0.961 59 D HN 0.501 nan 8.370 nan 0.000 0.460 60 Q N -0.260 119.494 119.800 -0.076 0.000 2.296 60 Q HA 0.206 4.546 4.340 -0.000 0.000 0.273 60 Q C -0.769 175.197 176.000 -0.058 0.000 0.900 60 Q CA 0.079 55.852 55.803 -0.051 0.000 0.993 60 Q CB 1.045 29.757 28.738 -0.043 0.000 1.132 60 Q HN 0.047 nan 8.270 nan 0.000 0.439 61 T N 0.772 115.273 114.554 -0.089 0.000 2.912 61 T HA 0.380 4.730 4.350 -0.000 0.000 0.299 61 T C -0.432 174.286 174.700 0.030 0.000 1.052 61 T CA -0.632 61.426 62.100 -0.070 0.000 0.996 61 T CB 1.848 70.616 68.868 -0.167 0.000 1.070 61 T HN 0.228 nan 8.240 nan 0.000 0.465 62 T N 1.220 115.826 114.554 0.086 0.000 2.829 62 T HA 0.816 5.166 4.350 -0.000 0.000 0.280 62 T C -0.789 174.007 174.700 0.161 0.000 0.999 62 T CA -0.891 61.302 62.100 0.155 0.000 0.983 62 T CB 1.259 70.178 68.868 0.085 0.000 0.968 62 T HN 0.533 nan 8.240 nan 0.000 0.446 63 L N 2.231 123.575 121.223 0.201 0.000 2.516 63 L HA 0.566 4.906 4.340 -0.000 0.000 0.267 63 L C -1.862 175.024 176.870 0.026 0.000 0.957 63 L CA -0.545 54.370 54.840 0.124 0.000 0.860 63 L CB 1.802 43.998 42.059 0.228 0.000 1.265 63 L HN 0.780 nan 8.230 nan 0.000 0.403 64 D N 4.635 125.028 120.400 -0.012 0.000 2.738 64 D HA 0.449 5.089 4.640 -0.000 0.000 0.237 64 D C -1.159 175.092 176.300 -0.082 0.000 1.123 64 D CA -0.401 53.572 54.000 -0.045 0.000 0.856 64 D CB 3.213 43.994 40.800 -0.031 0.000 1.552 64 D HN 0.204 nan 8.370 nan 0.000 0.480 65 L N 1.513 122.677 121.223 -0.098 0.000 2.295 65 L HA 0.442 4.782 4.340 -0.000 0.000 0.285 65 L C 0.623 177.357 176.870 -0.228 0.000 1.035 65 L CA -0.141 54.584 54.840 -0.192 0.000 0.806 65 L CB 1.472 43.449 42.059 -0.136 0.000 1.214 65 L HN 0.491 nan 8.230 nan 0.000 0.426 66 T N -0.409 113.880 114.554 -0.442 0.000 2.901 66 T HA 0.736 5.086 4.350 -0.000 0.000 0.293 66 T C -1.054 173.208 174.700 -0.729 0.000 1.084 66 T CA -0.714 61.189 62.100 -0.329 0.000 1.008 66 T CB 1.450 70.233 68.868 -0.142 0.000 1.170 66 T HN 0.161 nan 8.240 nan 0.000 0.509 67 Y N 0.169 120.457 120.300 -0.021 0.000 2.425 67 Y HA 0.593 5.143 4.550 -0.000 0.000 0.344 67 Y C 0.818 176.715 175.900 -0.004 0.000 0.969 67 Y CA -1.225 56.868 58.100 -0.013 0.000 1.052 67 Y CB 1.950 40.404 38.460 -0.010 0.000 1.215 67 Y HN 0.635 nan 8.280 nan 0.000 0.451 68 K N 0.686 121.144 120.400 0.098 0.000 2.525 68 K HA 0.495 4.815 4.320 -0.000 0.000 0.262 68 K C 1.117 177.762 176.600 0.076 0.000 1.049 68 K CA 0.197 56.521 56.287 0.062 0.000 0.961 68 K CB 0.219 32.740 32.500 0.035 0.000 1.258 68 K HN 0.783 nan 8.250 nan 0.000 0.501 69 A N 1.385 124.234 122.820 0.049 0.000 1.855 69 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 69 A C 1.476 179.088 177.584 0.047 0.000 1.191 69 A CA 2.242 54.303 52.037 0.041 0.000 0.613 69 A CB -0.995 18.022 19.000 0.028 0.000 0.829 69 A HN 0.860 nan 8.150 nan 0.000 0.442 70 D N -1.532 118.897 120.400 0.047 0.000 2.358 70 D HA -0.008 4.632 4.640 -0.000 0.000 0.241 70 D C 0.435 176.780 176.300 0.075 0.000 1.094 70 D CA 0.564 54.593 54.000 0.049 0.000 0.907 70 D CB -0.031 40.794 40.800 0.041 0.000 0.893 70 D HN 0.249 nan 8.370 nan 0.000 0.528 71 K N -1.615 118.845 120.400 0.101 0.000 3.407 71 K HA -0.110 4.210 4.320 -0.000 0.000 0.312 71 K C 0.757 177.504 176.600 0.245 0.000 1.302 71 K CA 0.913 57.293 56.287 0.155 0.000 0.931 71 K CB -2.369 30.188 32.500 0.095 0.000 1.257 71 K HN 0.474 nan 8.250 nan 0.000 0.454 72 G N 1.408 110.310 108.800 0.171 0.000 2.441 72 G HA2 0.172 4.132 3.960 -0.000 0.000 0.243 72 G HA3 0.172 4.132 3.960 -0.000 0.000 0.243 72 G C -0.108 174.852 174.900 0.100 0.000 1.281 72 G CA -0.240 44.952 45.100 0.152 0.000 0.854 72 G HN 0.251 nan 8.290 nan 0.000 0.560 73 Q N 0.139 119.958 119.800 0.032 0.000 2.304 73 Q HA 0.334 4.674 4.340 -0.000 0.000 0.260 73 Q C -0.742 175.083 176.000 -0.292 0.000 0.965 73 Q CA -0.283 55.323 55.803 -0.329 0.000 0.898 73 Q CB 0.568 29.151 28.738 -0.259 0.000 1.196 73 Q HN 0.486 nan 8.270 nan 0.000 0.402 74 C N 3.491 122.548 119.300 -0.405 0.000 2.455 74 C HA 0.579 5.039 4.460 -0.000 0.000 0.320 74 C C -0.581 174.265 174.990 -0.240 0.000 1.226 74 C CA -0.812 58.063 59.018 -0.239 0.000 1.569 74 C CB 1.312 28.945 27.740 -0.177 0.000 2.200 74 C HN 0.632 nan 8.230 nan 0.000 0.491 75 V N 5.358 125.179 119.914 -0.155 0.000 2.347 75 V HA 0.421 4.541 4.120 -0.000 0.000 0.280 75 V C -0.286 175.753 176.094 -0.091 0.000 1.021 75 V CA -0.264 61.960 62.300 -0.127 0.000 0.847 75 V CB 0.988 32.750 31.823 -0.101 0.000 0.990 75 V HN 0.625 nan 8.190 nan 0.000 0.444 76 I N 6.329 126.853 120.570 -0.077 0.000 2.328 76 I HA 0.393 4.563 4.170 -0.000 0.000 0.287 76 I C -0.381 175.722 176.117 -0.024 0.000 1.012 76 I CA -0.566 60.705 61.300 -0.049 0.000 1.195 76 I CB 1.236 39.211 38.000 -0.041 0.000 1.350 76 I HN 0.444 nan 8.210 nan 0.000 0.464 77 L N 7.125 128.334 121.223 -0.024 0.000 2.305 77 L HA 0.485 4.825 4.340 -0.000 0.000 0.284 77 L C -0.020 176.860 176.870 0.016 0.000 1.013 77 L CA 0.345 55.190 54.840 0.008 0.000 0.819 77 L CB 0.550 42.610 42.059 0.000 0.000 1.227 77 L HN 0.488 nan 8.230 nan 0.000 0.417 78 D N 4.174 124.593 120.400 0.031 0.000 2.686 78 D HA -0.306 4.334 4.640 -0.000 0.000 0.235 78 D C 0.477 176.784 176.300 0.011 0.000 1.160 78 D CA 1.421 55.435 54.000 0.025 0.000 0.645 78 D CB -1.059 39.757 40.800 0.027 0.000 1.039 78 D HN 1.002 nan 8.370 nan 0.000 0.423 79 N N -1.245 117.459 118.700 0.006 0.000 2.828 79 N HA -0.240 4.500 4.740 -0.000 0.000 0.248 79 N C -0.587 174.918 175.510 -0.010 0.000 1.044 79 N CA 1.113 54.162 53.050 -0.002 0.000 0.851 79 N CB -0.273 38.215 38.487 0.001 0.000 1.136 79 N HN 0.489 nan 8.380 nan 0.000 0.572 80 E N 0.603 120.793 120.200 -0.017 0.000 2.199 80 E HA 0.173 4.523 4.350 -0.000 0.000 0.269 80 E C -1.063 175.512 176.600 -0.042 0.000 0.899 80 E CA -0.716 55.666 56.400 -0.030 0.000 0.772 80 E CB 1.257 30.931 29.700 -0.042 0.000 1.155 80 E HN 0.066 nan 8.360 nan 0.000 0.408 81 D N 3.035 123.418 120.400 -0.028 0.000 2.374 81 D HA 0.022 4.662 4.640 -0.000 0.000 0.240 81 D C 0.432 176.734 176.300 0.002 0.000 1.229 81 D CA -0.182 53.806 54.000 -0.019 0.000 0.895 81 D CB 0.940 41.742 40.800 0.004 0.000 1.046 81 D HN 0.284 nan 8.370 nan 0.000 0.498 82 V N 1.510 121.392 119.914 -0.052 0.000 3.444 82 V HA 0.081 4.201 4.120 -0.000 0.000 0.308 82 V C 1.645 177.761 176.094 0.036 0.000 1.371 82 V CA 0.054 62.322 62.300 -0.055 0.000 1.141 82 V CB -0.412 31.165 31.823 -0.411 0.000 1.037 82 V HN 0.360 nan 8.190 nan 0.000 0.433 83 T N 1.364 115.917 114.554 -0.002 0.000 2.680 83 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 83 T C 1.225 175.875 174.700 -0.084 0.000 1.033 83 T CA 2.534 64.606 62.100 -0.047 0.000 1.152 83 T CB -0.408 68.423 68.868 -0.063 0.000 0.859 83 T HN 0.599 nan 8.240 nan 0.000 0.452 84 D N 0.092 120.392 120.400 -0.167 0.000 2.328 84 D HA 0.125 4.765 4.640 -0.000 0.000 0.226 84 D C 0.108 175.960 176.300 -0.747 0.000 1.066 84 D CA 0.247 53.969 54.000 -0.462 0.000 0.861 84 D CB -0.111 40.319 40.800 -0.617 0.000 0.912 84 D HN 0.452 nan 8.370 nan 0.000 0.521 85 F N -0.194 119.716 119.950 -0.067 0.000 2.805 85 F HA 0.288 4.815 4.527 -0.000 0.000 0.317 85 F C 1.335 177.153 175.800 0.031 0.000 1.146 85 F CA -0.199 57.795 58.000 -0.010 0.000 1.265 85 F CB 0.215 39.208 39.000 -0.013 0.000 0.992 85 F HN -0.159 nan 8.300 nan 0.000 0.511 86 L N 0.711 121.989 121.223 0.092 0.000 2.693 86 L HA 0.339 4.679 4.340 -0.000 0.000 0.235 86 L C 0.618 177.549 176.870 0.101 0.000 1.127 86 L CA 0.074 54.981 54.840 0.112 0.000 0.914 86 L CB -0.052 42.041 42.059 0.057 0.000 1.193 86 L HN 0.145 nan 8.230 nan 0.000 0.502 87 R N -2.308 118.236 120.500 0.073 0.000 2.766 87 R HA 0.359 4.699 4.340 -0.000 0.000 0.270 87 R C -0.611 175.718 176.300 0.048 0.000 1.035 87 R CA -0.887 55.248 56.100 0.059 0.000 0.911 87 R CB 0.427 30.748 30.300 0.034 0.000 1.243 87 R HN -0.075 nan 8.270 nan 0.000 0.460 88 N N -0.012 118.712 118.700 0.040 0.000 2.735 88 N HA -0.277 4.463 4.740 -0.000 0.000 0.248 88 N C -1.238 174.302 175.510 0.050 0.000 1.083 88 N CA 1.503 54.571 53.050 0.031 0.000 0.703 88 N CB -1.286 37.206 38.487 0.008 0.000 1.005 88 N HN 0.863 nan 8.380 nan 0.000 0.550 89 N N -2.906 115.839 118.700 0.075 0.000 3.449 89 N HA 0.226 4.966 4.740 -0.000 0.000 0.312 89 N C -0.844 174.734 175.510 0.113 0.000 1.582 89 N CA -0.904 52.204 53.050 0.096 0.000 0.850 89 N CB 0.549 39.114 38.487 0.130 0.000 1.822 89 N HN -0.313 nan 8.380 nan 0.000 0.577 90 D N 0.147 120.627 120.400 0.133 0.000 2.309 90 D HA -0.027 4.613 4.640 -0.000 0.000 0.212 90 D C 1.814 178.259 176.300 0.243 0.000 0.968 90 D CA 0.607 54.715 54.000 0.179 0.000 0.882 90 D CB -0.025 40.877 40.800 0.171 0.000 0.918 90 D HN 0.286 nan 8.370 nan 0.000 0.503 91 V N 0.761 120.802 119.914 0.213 0.000 2.343 91 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 91 V C 2.416 178.623 176.094 0.189 0.000 1.051 91 V CA 1.764 64.206 62.300 0.237 0.000 1.036 91 V CB -0.672 31.299 31.823 0.246 0.000 0.654 91 V HN 0.229 nan 8.190 nan 0.000 0.451 92 T N -0.641 113.992 114.554 0.131 0.000 2.833 92 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 92 T C 1.818 176.537 174.700 0.032 0.000 1.054 92 T CA 1.093 63.238 62.100 0.076 0.000 1.135 92 T CB -0.238 68.661 68.868 0.052 0.000 0.869 92 T HN 0.423 nan 8.240 nan 0.000 0.466 93 Q N 0.222 120.036 119.800 0.024 0.000 2.435 93 Q HA 0.020 4.360 4.340 -0.000 0.000 0.207 93 Q C 1.298 177.112 176.000 -0.309 0.000 0.956 93 Q CA 0.960 56.688 55.803 -0.125 0.000 0.917 93 Q CB -0.018 28.641 28.738 -0.132 0.000 0.997 93 Q HN 0.691 nan 8.270 nan 0.000 0.497 94 H N -1.388 117.713 119.070 0.051 0.000 3.241 94 H HA 0.154 4.710 4.556 -0.000 0.000 0.260 94 H C 1.806 177.147 175.328 0.022 0.000 1.084 94 H CA 0.013 56.104 56.048 0.071 0.000 1.203 94 H CB 0.719 30.618 29.762 0.228 0.000 1.524 94 H HN -0.014 nan 8.280 nan 0.000 0.521 95 V N 0.866 120.846 119.914 0.109 0.000 2.332 95 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 95 V C 2.067 178.128 176.094 -0.056 0.000 1.055 95 V CA 2.161 64.495 62.300 0.056 0.000 1.038 95 V CB -0.295 31.578 31.823 0.082 0.000 0.651 95 V HN 0.266 nan 8.190 nan 0.000 0.450 96 S N -1.032 114.595 115.700 -0.121 0.000 2.370 96 S HA -0.247 4.223 4.470 -0.000 0.000 0.226 96 S C 1.714 176.127 174.600 -0.312 0.000 1.033 96 S CA 2.142 60.214 58.200 -0.214 0.000 1.011 96 S CB -0.567 62.443 63.200 -0.317 0.000 0.852 96 S HN 0.839 nan 8.310 nan 0.000 0.457 97 Y N 2.351 122.348 120.300 -0.505 0.000 2.114 97 Y HA -0.151 4.399 4.550 -0.000 0.000 0.284 97 Y C 2.253 177.941 175.900 -0.352 0.000 1.143 97 Y CA 1.182 59.021 58.100 -0.435 0.000 1.135 97 Y CB -0.750 37.532 38.460 -0.297 0.000 0.980 97 Y HN 0.029 nan 8.280 nan 0.000 0.499 98 V N 0.563 120.229 119.914 -0.413 0.000 2.343 98 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 98 V C 2.613 178.451 176.094 -0.426 0.000 1.051 98 V CA 1.851 63.806 62.300 -0.574 0.000 1.036 98 V CB -1.610 30.032 31.823 -0.301 0.000 0.654 98 V HN 0.562 nan 8.190 nan 0.000 0.451 99 A N 0.380 123.042 122.820 -0.265 0.000 2.172 99 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 99 A C 2.406 179.805 177.584 -0.307 0.000 1.154 99 A CA 1.571 53.430 52.037 -0.297 0.000 0.701 99 A CB -0.488 18.218 19.000 -0.490 0.000 0.789 99 A HN 0.681 nan 8.150 nan 0.000 0.465 100 S N -1.225 114.297 115.700 -0.296 0.000 2.527 100 S HA 0.111 4.581 4.470 -0.000 0.000 0.222 100 S C 0.643 175.078 174.600 -0.275 0.000 0.985 100 S CA 0.132 58.208 58.200 -0.207 0.000 0.921 100 S CB -0.129 63.040 63.200 -0.051 0.000 0.772 100 S HN 0.236 nan 8.310 nan 0.000 0.529 101 K N 2.753 122.891 120.400 -0.436 0.000 2.297 101 K HA 0.259 4.579 4.320 -0.000 0.000 0.286 101 K C 1.128 177.609 176.600 -0.198 0.000 1.053 101 K CA -0.358 55.664 56.287 -0.442 0.000 0.940 101 K CB 0.809 32.749 32.500 -0.934 0.000 1.019 101 K HN 0.098 nan 8.250 nan 0.000 0.475 102 E N 4.925 125.059 120.200 -0.110 0.000 2.065 102 E HA -0.194 4.156 4.350 -0.000 0.000 0.201 102 E C -1.131 175.484 176.600 0.025 0.000 1.016 102 E CA 1.983 58.368 56.400 -0.024 0.000 0.818 102 E CB -0.664 29.033 29.700 -0.006 0.000 0.749 102 E HN 0.428 nan 8.360 nan 0.000 0.453 103 P HA -0.090 nan 4.420 nan 0.000 0.218 103 P C 1.768 179.136 177.300 0.115 0.000 1.149 103 P CA 0.903 64.054 63.100 0.085 0.000 0.817 103 P CB 0.036 31.799 31.700 0.104 0.000 0.785 104 V N -0.025 119.939 119.914 0.083 0.000 2.323 104 V HA -0.202 3.918 4.120 -0.000 0.000 0.244 104 V C 2.492 178.739 176.094 0.254 0.000 1.041 104 V CA 1.707 64.094 62.300 0.144 0.000 1.025 104 V CB -0.841 31.022 31.823 0.066 0.000 0.656 104 V HN 0.065 nan 8.190 nan 0.000 0.451 105 R N -0.145 120.485 120.500 0.216 0.000 2.081 105 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 105 R C 2.552 178.963 176.300 0.186 0.000 1.131 105 R CA 1.669 57.925 56.100 0.261 0.000 0.960 105 R CB -0.576 29.800 30.300 0.127 0.000 0.856 105 R HN 0.433 nan 8.270 nan 0.000 0.436 106 S N 0.821 116.608 115.700 0.145 0.000 2.368 106 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 106 S C 1.528 176.211 174.600 0.138 0.000 1.030 106 S CA 1.140 59.410 58.200 0.118 0.000 0.999 106 S CB -0.300 62.963 63.200 0.106 0.000 0.844 106 S HN 0.269 nan 8.310 nan 0.000 0.459 107 F N 2.480 122.443 119.950 0.021 0.000 2.075 107 F HA -0.118 4.409 4.527 -0.000 0.000 0.297 107 F C 2.322 178.101 175.800 -0.036 0.000 1.113 107 F CA 1.218 59.217 58.000 -0.001 0.000 1.218 107 F CB -0.781 38.221 39.000 0.005 0.000 0.984 107 F HN 0.173 nan 8.300 nan 0.000 0.472 108 A N -0.229 122.611 122.820 0.035 0.000 1.877 108 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 108 A C 2.318 179.811 177.584 -0.152 0.000 1.186 108 A CA 1.915 53.839 52.037 -0.189 0.000 0.620 108 A CB -1.395 17.351 19.000 -0.423 0.000 0.822 108 A HN 0.274 nan 8.150 nan 0.000 0.443 109 V N 0.491 120.390 119.914 -0.026 0.000 2.287 109 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 109 V C 2.578 178.640 176.094 -0.053 0.000 1.053 109 V CA 2.509 64.807 62.300 -0.003 0.000 1.027 109 V CB -0.704 31.147 31.823 0.047 0.000 0.646 109 V HN 0.744 nan 8.190 nan 0.000 0.447 110 K N 0.254 120.608 120.400 -0.077 0.000 2.044 110 K HA -0.257 4.063 4.320 -0.000 0.000 0.210 110 K C 2.211 178.729 176.600 -0.138 0.000 1.049 110 K CA 1.883 58.113 56.287 -0.095 0.000 0.927 110 K CB -0.186 32.253 32.500 -0.102 0.000 0.713 110 K HN 0.399 nan 8.250 nan 0.000 0.443 111 K N 0.248 120.511 120.400 -0.229 0.000 2.097 111 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 111 K C 2.367 178.886 176.600 -0.135 0.000 1.049 111 K CA 1.735 57.888 56.287 -0.223 0.000 0.933 111 K CB -0.046 32.254 32.500 -0.334 0.000 0.717 111 K HN 0.299 nan 8.250 nan 0.000 0.442 112 Q N 0.743 120.474 119.800 -0.114 0.000 2.084 112 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 112 Q C 1.894 177.868 176.000 -0.043 0.000 0.978 112 Q CA 1.454 57.218 55.803 -0.066 0.000 0.844 112 Q CB 0.071 28.784 28.738 -0.042 0.000 0.898 112 Q HN 0.202 nan 8.270 nan 0.000 0.426 113 K N 0.624 120.999 120.400 -0.041 0.000 2.057 113 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 113 K C 1.945 178.526 176.600 -0.032 0.000 1.049 113 K CA 1.331 57.601 56.287 -0.028 0.000 0.931 113 K CB 0.012 32.498 32.500 -0.023 0.000 0.714 113 K HN 0.247 nan 8.250 nan 0.000 0.440 114 E N 0.679 120.851 120.200 -0.046 0.000 2.085 114 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 114 E C 1.922 178.501 176.600 -0.035 0.000 0.994 114 E CA 0.997 57.372 56.400 -0.042 0.000 0.801 114 E CB -0.113 29.553 29.700 -0.056 0.000 0.743 114 E HN 0.101 nan 8.360 nan 0.000 0.453 115 L N 0.247 121.448 121.223 -0.037 0.000 2.191 115 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 115 L C 2.053 178.905 176.870 -0.030 0.000 1.103 115 L CA 1.504 56.327 54.840 -0.028 0.000 0.769 115 L CB -0.230 41.818 42.059 -0.020 0.000 0.908 115 L HN 0.072 nan 8.230 nan 0.000 0.438 116 A N -1.690 121.114 122.820 -0.026 0.000 2.387 116 A HA 0.445 4.765 4.320 -0.000 0.000 0.234 116 A C 2.271 179.845 177.584 -0.018 0.000 1.253 116 A CA 0.587 52.612 52.037 -0.021 0.000 0.894 116 A CB -0.403 18.590 19.000 -0.013 0.000 0.963 116 A HN 0.241 nan 8.150 nan 0.000 0.508 117 A N 0.306 123.115 122.820 -0.019 0.000 1.948 117 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 117 A C 1.634 179.210 177.584 -0.014 0.000 1.177 117 A CA 1.964 53.992 52.037 -0.016 0.000 0.636 117 A CB -0.226 18.764 19.000 -0.017 0.000 0.815 117 A HN 0.375 nan 8.150 nan 0.000 0.449 118 E N -0.365 119.824 120.200 -0.018 0.000 2.444 118 E HA 0.148 4.498 4.350 -0.000 0.000 0.191 118 E C -0.001 176.588 176.600 -0.018 0.000 1.041 118 E CA -0.122 56.268 56.400 -0.017 0.000 0.883 118 E CB 0.051 29.739 29.700 -0.019 0.000 1.024 118 E HN 0.361 nan 8.360 nan 0.000 0.470 119 K N -2.252 118.137 120.400 -0.017 0.000 1.550 119 K HA -0.232 4.088 4.320 -0.000 0.000 0.655 119 K C 0.992 177.578 176.600 -0.023 0.000 1.846 119 K CA 1.241 57.519 56.287 -0.016 0.000 1.076 119 K CB -1.663 30.830 32.500 -0.011 0.000 1.876 119 K HN 0.487 nan 8.250 nan 0.000 0.594 120 G N -0.852 107.936 108.800 -0.020 0.000 2.143 120 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.249 120 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.249 120 G C -0.073 174.807 174.900 -0.033 0.000 0.981 120 G CA 0.335 45.419 45.100 -0.027 0.000 0.665 120 G HN 0.315 nan 8.290 nan 0.000 0.528 121 I N 0.760 121.317 120.570 -0.022 0.000 2.412 121 I HA 0.504 4.674 4.170 -0.000 0.000 0.296 121 I C 0.371 176.500 176.117 0.020 0.000 0.987 121 I CA -1.304 59.986 61.300 -0.016 0.000 1.180 121 I CB 1.724 39.712 38.000 -0.021 0.000 1.340 121 I HN -0.135 nan 8.210 nan 0.000 0.455 122 V N 6.902 126.850 119.914 0.056 0.000 2.275 122 V HA 0.350 4.470 4.120 -0.000 0.000 0.272 122 V C 0.163 176.363 176.094 0.176 0.000 1.028 122 V CA -0.412 61.948 62.300 0.099 0.000 0.810 122 V CB 1.163 33.046 31.823 0.101 0.000 1.043 122 V HN 0.677 nan 8.190 nan 0.000 0.453 123 M N 5.464 125.134 119.600 0.117 0.000 2.129 123 M HA 0.461 4.941 4.480 -0.000 0.000 0.348 123 M C -0.625 175.755 176.300 0.133 0.000 1.116 123 M CA -0.533 54.834 55.300 0.111 0.000 1.022 123 M CB 1.124 33.756 32.600 0.054 0.000 1.599 123 M HN 0.769 nan 8.290 nan 0.000 0.449 124 D N 3.340 123.851 120.400 0.185 0.000 2.326 124 D HA 0.910 5.550 4.640 -0.000 0.000 0.248 124 D C -0.133 176.234 176.300 0.112 0.000 1.001 124 D CA -0.280 53.814 54.000 0.157 0.000 0.961 124 D CB 1.833 42.772 40.800 0.232 0.000 1.183 124 D HN 0.786 nan 8.370 nan 0.000 0.502 125 G N -0.218 108.630 108.800 0.080 0.000 2.455 125 G HA2 0.100 4.060 3.960 -0.000 0.000 0.223 125 G HA3 0.100 4.060 3.960 -0.000 0.000 0.223 125 G C -0.056 174.871 174.900 0.044 0.000 1.226 125 G CA -0.504 44.645 45.100 0.081 0.000 0.948 125 G HN 0.365 nan 8.290 nan 0.000 0.478 126 R N -0.022 120.508 120.500 0.050 0.000 2.276 126 R HA 0.214 4.554 4.340 -0.000 0.000 0.195 126 R C 0.503 176.845 176.300 0.069 0.000 0.908 126 R CA 1.350 57.475 56.100 0.040 0.000 1.083 126 R CB 0.324 30.627 30.300 0.005 0.000 1.182 126 R HN 0.643 nan 8.270 nan 0.000 0.608 127 D N 0.347 120.784 120.400 0.063 0.000 2.696 127 D HA 0.073 4.713 4.640 -0.000 0.000 0.269 127 D C 1.114 177.455 176.300 0.069 0.000 1.319 127 D CA -0.193 53.846 54.000 0.064 0.000 0.826 127 D CB 0.202 41.028 40.800 0.044 0.000 1.086 127 D HN -0.103 nan 8.370 nan 0.000 0.481 128 I N 1.146 121.761 120.570 0.074 0.000 2.233 128 I HA -0.008 4.162 4.170 -0.000 0.000 0.243 128 I C 2.497 178.650 176.117 0.060 0.000 1.093 128 I CA 1.421 62.761 61.300 0.066 0.000 1.380 128 I CB -1.416 36.624 38.000 0.066 0.000 1.067 128 I HN 0.250 nan 8.210 nan 0.000 0.413 129 G N 0.309 109.152 108.800 0.071 0.000 2.534 129 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 129 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 129 G C 1.613 176.544 174.900 0.052 0.000 1.128 129 G CA 1.304 46.443 45.100 0.065 0.000 0.784 129 G HN 0.508 nan 8.290 nan 0.000 0.542 130 T N -2.820 111.765 114.554 0.053 0.000 3.042 130 T HA 0.180 4.530 4.350 -0.000 0.000 0.245 130 T C 1.954 176.672 174.700 0.030 0.000 1.029 130 T CA 1.022 63.144 62.100 0.036 0.000 1.120 130 T CB 0.351 69.239 68.868 0.034 0.000 0.917 130 T HN -0.013 nan 8.240 nan 0.000 0.467 131 V N 0.523 120.458 119.914 0.036 0.000 2.996 131 V HA 0.185 4.305 4.120 -0.000 0.000 0.235 131 V C 2.644 178.757 176.094 0.032 0.000 1.205 131 V CA 0.248 62.567 62.300 0.031 0.000 1.225 131 V CB 0.287 32.130 31.823 0.034 0.000 0.995 131 V HN 0.274 nan 8.190 nan 0.000 0.484 132 V N 0.398 120.336 119.914 0.040 0.000 2.283 132 V HA 0.001 4.121 4.120 -0.000 0.000 0.243 132 V C 1.169 177.277 176.094 0.025 0.000 1.039 132 V CA 1.451 63.771 62.300 0.034 0.000 1.016 132 V CB -0.347 31.502 31.823 0.043 0.000 0.650 132 V HN 0.384 nan 8.190 nan 0.000 0.449 133 L N 1.991 123.231 121.223 0.028 0.000 2.784 133 L HA 0.277 4.617 4.340 -0.000 0.000 0.241 133 L C -1.495 175.389 176.870 0.023 0.000 1.352 133 L CA -0.971 53.882 54.840 0.023 0.000 0.911 133 L CB 0.938 43.011 42.059 0.024 0.000 1.227 133 L HN 0.214 nan 8.230 nan 0.000 0.501 134 P HA -0.141 nan 4.420 nan 0.000 0.223 134 P C 0.204 177.513 177.300 0.016 0.000 1.144 134 P CA 1.130 64.242 63.100 0.019 0.000 0.783 134 P CB 0.412 32.121 31.700 0.015 0.000 0.771 135 D N -0.546 119.862 120.400 0.014 0.000 2.501 135 D HA 0.240 4.880 4.640 -0.000 0.000 0.226 135 D C 0.585 176.893 176.300 0.012 0.000 1.198 135 D CA -0.264 53.743 54.000 0.011 0.000 0.830 135 D CB 0.353 41.158 40.800 0.008 0.000 1.014 135 D HN 0.085 nan 8.370 nan 0.000 0.496 136 A N 0.668 123.498 122.820 0.016 0.000 2.531 136 A HA -0.010 4.310 4.320 -0.000 0.000 0.236 136 A C 0.847 178.440 177.584 0.016 0.000 1.062 136 A CA 0.180 52.228 52.037 0.017 0.000 0.760 136 A CB 0.345 19.360 19.000 0.024 0.000 0.995 136 A HN -0.022 nan 8.150 nan 0.000 0.501 137 D N -0.299 120.108 120.400 0.013 0.000 2.219 137 D HA 0.131 4.771 4.640 -0.000 0.000 0.205 137 D C 0.075 176.383 176.300 0.014 0.000 0.970 137 D CA 1.074 55.081 54.000 0.011 0.000 0.851 137 D CB 0.015 40.820 40.800 0.008 0.000 0.943 137 D HN 0.302 nan 8.370 nan 0.000 0.488 138 L N -0.018 121.215 121.223 0.018 0.000 2.470 138 L HA 0.373 4.713 4.340 -0.000 0.000 0.268 138 L C -1.686 175.201 176.870 0.030 0.000 0.964 138 L CA -0.690 54.162 54.840 0.021 0.000 0.839 138 L CB 1.817 43.886 42.059 0.017 0.000 1.276 138 L HN -0.319 nan 8.230 nan 0.000 0.403 139 K N 4.813 125.235 120.400 0.037 0.000 2.450 139 K HA 0.705 5.025 4.320 -0.000 0.000 0.257 139 K C -1.375 175.264 176.600 0.065 0.000 0.953 139 K CA -0.722 55.597 56.287 0.053 0.000 0.844 139 K CB 2.342 34.877 32.500 0.057 0.000 1.103 139 K HN 0.378 nan 8.250 nan 0.000 0.429 140 V N 3.113 123.066 119.914 0.065 0.000 2.581 140 V HA 0.294 4.414 4.120 -0.000 0.000 0.303 140 V C -1.173 174.980 176.094 0.098 0.000 1.041 140 V CA -0.881 61.461 62.300 0.070 0.000 0.907 140 V CB 1.376 33.217 31.823 0.030 0.000 0.994 140 V HN 0.637 nan 8.190 nan 0.000 0.442 141 Y N 4.779 125.086 120.300 0.012 0.000 2.447 141 Y HA 0.605 5.155 4.550 -0.000 0.000 0.325 141 Y C -0.015 175.892 175.900 0.012 0.000 0.976 141 Y CA -0.666 57.442 58.100 0.013 0.000 1.280 141 Y CB 1.290 39.756 38.460 0.010 0.000 1.104 141 Y HN 0.596 nan 8.280 nan 0.000 0.486 142 M N 7.380 126.797 119.600 -0.305 0.000 2.180 142 M HA 0.510 4.990 4.480 -0.000 0.000 0.358 142 M C -0.876 175.312 176.300 -0.186 0.000 1.233 142 M CA 0.164 55.364 55.300 -0.167 0.000 1.114 142 M CB 0.723 33.243 32.600 -0.134 0.000 1.594 142 M HN 0.483 nan 8.290 nan 0.000 0.467 143 I N 0.778 121.335 120.570 -0.021 0.000 3.191 143 I HA 1.027 5.197 4.170 -0.000 0.000 0.313 143 I C -0.816 175.319 176.117 0.029 0.000 1.193 143 I CA -1.133 60.186 61.300 0.031 0.000 0.968 143 I CB 2.271 40.356 38.000 0.142 0.000 1.262 143 I HN 0.754 nan 8.210 nan 0.000 0.456 144 A N 1.321 124.163 122.820 0.036 0.000 2.583 144 A HA 0.633 4.953 4.320 -0.000 0.000 0.292 144 A C -0.633 176.973 177.584 0.037 0.000 1.045 144 A CA -0.421 51.636 52.037 0.033 0.000 0.672 144 A CB 1.074 20.089 19.000 0.024 0.000 1.283 144 A HN 0.942 nan 8.150 nan 0.000 0.419 145 S N 0.148 115.870 115.700 0.037 0.000 2.573 145 S HA 0.321 4.791 4.470 -0.000 0.000 0.277 145 S C 1.297 175.919 174.600 0.037 0.000 1.346 145 S CA 0.045 58.267 58.200 0.037 0.000 1.034 145 S CB 0.671 63.894 63.200 0.039 0.000 0.879 145 S HN 1.469 nan 8.310 nan 0.000 0.528 146 V N 1.333 121.265 119.914 0.030 0.000 2.332 146 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 146 V C 2.776 178.886 176.094 0.027 0.000 1.055 146 V CA 2.385 64.694 62.300 0.016 0.000 1.038 146 V CB -1.362 30.463 31.823 0.002 0.000 0.651 146 V HN 0.983 nan 8.190 nan 0.000 0.450 147 E N 0.525 120.760 120.200 0.058 0.000 2.058 147 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 147 E C 2.113 178.809 176.600 0.159 0.000 0.997 147 E CA 1.765 58.244 56.400 0.132 0.000 0.801 147 E CB -0.279 29.496 29.700 0.125 0.000 0.746 147 E HN 0.645 nan 8.360 nan 0.000 0.450 148 E N 0.449 120.708 120.200 0.098 0.000 2.038 148 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 148 E C 2.064 178.720 176.600 0.093 0.000 1.000 148 E CA 1.710 58.161 56.400 0.086 0.000 0.803 148 E CB -0.124 29.608 29.700 0.055 0.000 0.750 148 E HN 0.198 nan 8.360 nan 0.000 0.448 149 R N -0.117 120.423 120.500 0.067 0.000 2.081 149 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 149 R C 2.428 178.769 176.300 0.067 0.000 1.131 149 R CA 1.175 57.307 56.100 0.053 0.000 0.960 149 R CB -0.470 29.845 30.300 0.026 0.000 0.856 149 R HN 0.271 nan 8.270 nan 0.000 0.436 150 A N 1.354 124.204 122.820 0.050 0.000 1.877 150 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 150 A C 1.943 179.689 177.584 0.270 0.000 1.186 150 A CA 1.413 53.440 52.037 -0.016 0.000 0.620 150 A CB -0.386 18.401 19.000 -0.355 0.000 0.822 150 A HN 0.307 nan 8.150 nan 0.000 0.443 151 E N -0.794 119.687 120.200 0.468 0.000 2.058 151 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 151 E C 2.334 179.110 176.600 0.294 0.000 0.997 151 E CA 1.439 58.113 56.400 0.457 0.000 0.801 151 E CB -0.200 29.622 29.700 0.203 0.000 0.746 151 E HN 0.640 nan 8.360 nan 0.000 0.450 152 R N 0.925 121.540 120.500 0.191 0.000 2.073 152 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 152 R C 2.317 178.700 176.300 0.138 0.000 1.134 152 R CA 1.626 57.805 56.100 0.132 0.000 0.952 152 R CB -0.111 30.239 30.300 0.084 0.000 0.850 152 R HN -0.071 nan 8.270 nan 0.000 0.433 153 R N 0.026 120.610 120.500 0.140 0.000 2.092 153 R HA -0.169 4.171 4.340 -0.000 0.000 0.231 153 R C 2.034 178.427 176.300 0.154 0.000 1.119 153 R CA 1.833 57.999 56.100 0.110 0.000 0.970 153 R CB -1.207 29.138 30.300 0.075 0.000 0.864 153 R HN 0.466 nan 8.270 nan 0.000 0.440 154 Y N 0.808 121.181 120.300 0.122 0.000 2.145 154 Y HA -0.234 4.316 4.550 -0.000 0.000 0.286 154 Y C 2.123 178.081 175.900 0.097 0.000 1.145 154 Y CA 2.365 60.556 58.100 0.152 0.000 1.148 154 Y CB -0.197 38.457 38.460 0.324 0.000 0.981 154 Y HN 0.061 nan 8.280 nan 0.000 0.507 155 K N 0.493 121.069 120.400 0.293 0.000 2.001 155 K HA -0.252 4.068 4.320 -0.000 0.000 0.214 155 K C 2.058 178.679 176.600 0.034 0.000 1.050 155 K CA 2.087 58.470 56.287 0.160 0.000 0.934 155 K CB -0.720 31.865 32.500 0.142 0.000 0.718 155 K HN 0.382 nan 8.250 nan 0.000 0.443 156 D N 0.092 120.516 120.400 0.039 0.000 2.106 156 D HA -0.203 4.437 4.640 -0.000 0.000 0.191 156 D C 1.406 177.687 176.300 -0.032 0.000 0.997 156 D CA 1.782 55.786 54.000 0.007 0.000 0.834 156 D CB -0.454 40.357 40.800 0.019 0.000 0.956 156 D HN 0.362 nan 8.370 nan 0.000 0.448 157 N N -0.654 118.012 118.700 -0.056 0.000 2.069 157 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 157 N C 1.912 177.339 175.510 -0.138 0.000 1.031 157 N CA 0.920 53.911 53.050 -0.098 0.000 0.852 157 N CB -0.037 38.381 38.487 -0.115 0.000 1.018 157 N HN 0.283 nan 8.380 nan 0.000 0.423 158 Q N 0.653 120.323 119.800 -0.218 0.000 2.135 158 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 158 Q C 2.168 178.113 176.000 -0.090 0.000 0.981 158 Q CA 0.986 56.675 55.803 -0.191 0.000 0.856 158 Q CB -0.424 28.186 28.738 -0.212 0.000 0.902 158 Q HN 0.369 nan 8.270 nan 0.000 0.425 159 L N 0.693 121.878 121.223 -0.063 0.000 1.973 159 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 159 L C 2.264 179.114 176.870 -0.034 0.000 1.073 159 L CA 1.655 56.475 54.840 -0.034 0.000 0.746 159 L CB -0.326 41.721 42.059 -0.019 0.000 0.891 159 L HN 0.045 nan 8.230 nan 0.000 0.433 160 R N -0.249 120.228 120.500 -0.037 0.000 2.397 160 R HA -0.008 4.332 4.340 -0.000 0.000 0.213 160 R C 0.946 177.223 176.300 -0.038 0.000 1.102 160 R CA 0.685 56.764 56.100 -0.035 0.000 1.040 160 R CB -0.533 29.747 30.300 -0.035 0.000 0.844 160 R HN 0.626 nan 8.270 nan 0.000 0.478 161 G N 0.828 109.601 108.800 -0.044 0.000 2.132 161 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.228 161 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.228 161 G C 0.033 174.905 174.900 -0.046 0.000 1.000 161 G CA -0.359 44.716 45.100 -0.041 0.000 0.693 161 G HN 0.261 nan 8.290 nan 0.000 0.515 162 I N 1.029 121.561 120.570 -0.063 0.000 2.355 162 I HA 0.314 4.484 4.170 -0.000 0.000 0.288 162 I C -0.159 175.901 176.117 -0.096 0.000 0.999 162 I CA -0.906 60.356 61.300 -0.064 0.000 1.163 162 I CB 1.347 39.312 38.000 -0.059 0.000 1.316 162 I HN -0.067 nan 8.210 nan 0.000 0.454 163 E N 5.158 125.316 120.200 -0.070 0.000 2.289 163 E HA 0.375 4.725 4.350 -0.000 0.000 0.278 163 E C -0.552 176.012 176.600 -0.060 0.000 1.032 163 E CA -0.071 56.282 56.400 -0.078 0.000 0.854 163 E CB 1.699 31.380 29.700 -0.031 0.000 1.046 163 E HN 0.658 nan 8.360 nan 0.000 0.409 164 S N 2.012 117.662 115.700 -0.083 0.000 2.546 164 S HA 0.408 4.878 4.470 -0.000 0.000 0.274 164 S C -0.560 174.144 174.600 0.174 0.000 1.121 164 S CA -1.173 57.035 58.200 0.013 0.000 0.887 164 S CB 1.454 64.647 63.200 -0.011 0.000 1.094 164 S HN 0.361 nan 8.310 nan 0.000 0.474 165 N N 0.746 119.560 118.700 0.189 0.000 2.414 165 N HA 0.341 5.081 4.740 -0.000 0.000 0.256 165 N C 0.392 176.071 175.510 0.282 0.000 1.029 165 N CA -0.875 52.323 53.050 0.247 0.000 0.948 165 N CB 0.243 38.810 38.487 0.134 0.000 1.102 165 N HN 0.608 nan 8.380 nan 0.000 0.496 166 F N 3.222 123.290 119.950 0.198 0.000 2.087 166 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 166 F C 1.898 177.714 175.800 0.026 0.000 1.100 166 F CA 1.783 59.810 58.000 0.046 0.000 1.226 166 F CB 0.172 39.020 39.000 -0.253 0.000 0.983 166 F HN 0.604 nan 8.300 nan 0.000 0.479 167 E N 0.249 120.489 120.200 0.066 0.000 2.077 167 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 167 E C 1.979 178.528 176.600 -0.085 0.000 0.989 167 E CA 1.471 57.852 56.400 -0.032 0.000 0.800 167 E CB -0.630 29.102 29.700 0.054 0.000 0.746 167 E HN 0.500 nan 8.360 nan 0.000 0.452 168 D N 0.448 120.829 120.400 -0.031 0.000 2.117 168 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 168 D C 2.082 178.339 176.300 -0.072 0.000 0.987 168 D CA 0.422 54.403 54.000 -0.031 0.000 0.829 168 D CB -0.261 40.543 40.800 0.007 0.000 0.961 168 D HN 0.053 nan 8.370 nan 0.000 0.460 169 L N 1.371 122.537 121.223 -0.096 0.000 1.989 169 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 169 L C 2.257 179.006 176.870 -0.202 0.000 1.071 169 L CA 1.767 56.533 54.840 -0.124 0.000 0.749 169 L CB -0.554 41.441 42.059 -0.107 0.000 0.890 169 L HN -0.064 nan 8.230 nan 0.000 0.431 170 K N -0.743 119.437 120.400 -0.366 0.000 2.026 170 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 170 K C 2.388 178.893 176.600 -0.158 0.000 1.048 170 K CA 1.727 57.819 56.287 -0.326 0.000 0.929 170 K CB -0.179 32.045 32.500 -0.460 0.000 0.713 170 K HN 0.218 nan 8.250 nan 0.000 0.439 171 R N 0.546 120.971 120.500 -0.125 0.000 2.083 171 R HA -0.160 4.180 4.340 -0.000 0.000 0.237 171 R C 1.605 177.875 176.300 -0.050 0.000 1.137 171 R CA 2.243 58.302 56.100 -0.067 0.000 0.951 171 R CB -0.217 30.053 30.300 -0.050 0.000 0.851 171 R HN 0.262 nan 8.270 nan 0.000 0.434 172 D N 0.413 120.781 120.400 -0.054 0.000 2.117 172 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 172 D C 1.998 178.279 176.300 -0.032 0.000 0.987 172 D CA 1.353 55.330 54.000 -0.040 0.000 0.829 172 D CB -0.115 40.663 40.800 -0.036 0.000 0.961 172 D HN 0.363 nan 8.370 nan 0.000 0.460 173 I N 0.905 121.448 120.570 -0.044 0.000 2.286 173 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 173 I C 2.433 178.541 176.117 -0.015 0.000 1.115 173 I CA 0.980 62.263 61.300 -0.030 0.000 1.392 173 I CB -0.136 37.838 38.000 -0.043 0.000 1.065 173 I HN -0.025 nan 8.210 nan 0.000 0.418 174 E N 0.907 121.093 120.200 -0.023 0.000 2.051 174 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 174 E C 2.318 178.926 176.600 0.013 0.000 0.991 174 E CA 1.323 57.719 56.400 -0.007 0.000 0.799 174 E CB -0.059 29.631 29.700 -0.016 0.000 0.748 174 E HN 0.489 nan 8.360 nan 0.000 0.449 175 A N 0.826 123.653 122.820 0.011 0.000 1.933 175 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 175 A C 2.087 179.711 177.584 0.067 0.000 1.175 175 A CA 1.332 53.391 52.037 0.037 0.000 0.628 175 A CB -0.371 18.641 19.000 0.019 0.000 0.814 175 A HN 0.098 nan 8.150 nan 0.000 0.444 176 R N -0.455 120.066 120.500 0.036 0.000 2.066 176 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 176 R C 1.584 177.928 176.300 0.074 0.000 1.131 176 R CA 1.567 57.694 56.100 0.044 0.000 0.955 176 R CB -0.258 30.047 30.300 0.008 0.000 0.851 176 R HN 0.465 nan 8.270 nan 0.000 0.432 177 D N 0.042 120.471 120.400 0.049 0.000 2.123 177 D HA -0.198 4.442 4.640 -0.000 0.000 0.196 177 D C 1.874 178.209 176.300 0.058 0.000 0.992 177 D CA 1.180 55.209 54.000 0.049 0.000 0.833 177 D CB -0.199 40.622 40.800 0.036 0.000 0.954 177 D HN 0.112 nan 8.370 nan 0.000 0.455 178 Q N -0.347 119.489 119.800 0.059 0.000 2.050 178 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 178 Q C 2.067 178.091 176.000 0.040 0.000 0.980 178 Q CA 1.332 57.159 55.803 0.040 0.000 0.840 178 Q CB -0.726 28.035 28.738 0.037 0.000 0.898 178 Q HN 0.451 nan 8.270 nan 0.000 0.424 179 Y N 0.621 120.915 120.300 -0.011 0.000 2.181 179 Y HA -0.239 4.311 4.550 -0.000 0.000 0.288 179 Y C 1.615 177.500 175.900 -0.025 0.000 1.146 179 Y CA 1.980 60.073 58.100 -0.013 0.000 1.164 179 Y CB 0.026 38.481 38.460 -0.008 0.000 0.982 179 Y HN 0.230 nan 8.280 nan 0.000 0.515 180 D N -0.411 120.094 120.400 0.175 0.000 2.219 180 D HA -0.164 4.476 4.640 -0.000 0.000 0.205 180 D C 1.977 178.289 176.300 0.019 0.000 0.970 180 D CA 1.478 55.528 54.000 0.083 0.000 0.851 180 D CB -0.224 40.606 40.800 0.051 0.000 0.943 180 D HN 0.475 nan 8.370 nan 0.000 0.488 181 M N -0.029 119.578 119.600 0.011 0.000 2.388 181 M HA 0.001 4.481 4.480 -0.000 0.000 0.265 181 M C 1.141 177.415 176.300 -0.043 0.000 1.088 181 M CA 0.672 55.970 55.300 -0.004 0.000 1.134 181 M CB 0.205 32.809 32.600 0.006 0.000 1.384 181 M HN -0.119 nan 8.290 nan 0.000 0.447 182 N N 0.812 119.460 118.700 -0.087 0.000 2.254 182 N HA 0.058 4.798 4.740 -0.000 0.000 0.190 182 N C 0.178 175.584 175.510 -0.173 0.000 1.107 182 N CA 0.056 53.028 53.050 -0.131 0.000 0.869 182 N CB 0.130 38.519 38.487 -0.164 0.000 0.983 182 N HN 0.449 nan 8.380 nan 0.000 0.487 183 R N 1.518 121.911 120.500 -0.179 0.000 2.734 183 R HA 0.109 4.449 4.340 -0.000 0.000 0.266 183 R C 0.660 176.900 176.300 -0.099 0.000 1.044 183 R CA 0.072 56.074 56.100 -0.164 0.000 1.128 183 R CB 0.762 31.011 30.300 -0.084 0.000 1.010 183 R HN 0.004 nan 8.270 nan 0.000 0.461 184 E N 1.723 121.872 120.200 -0.086 0.000 2.051 184 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 184 E C 0.564 177.136 176.600 -0.047 0.000 0.991 184 E CA 1.179 57.543 56.400 -0.059 0.000 0.799 184 E CB -0.122 29.548 29.700 -0.050 0.000 0.748 184 E HN 0.561 nan 8.360 nan 0.000 0.449 185 I N 1.573 122.113 120.570 -0.050 0.000 2.342 185 I HA 0.012 4.182 4.170 -0.000 0.000 0.291 185 I C 0.134 176.227 176.117 -0.039 0.000 1.010 185 I CA -0.407 60.869 61.300 -0.040 0.000 1.308 185 I CB 1.209 39.184 38.000 -0.042 0.000 1.400 185 I HN -0.119 nan 8.210 nan 0.000 0.488 186 S N 4.923 120.609 115.700 -0.024 0.000 3.378 186 S HA -0.116 4.354 4.470 -0.000 0.000 0.365 186 S C -1.921 172.665 174.600 -0.023 0.000 0.951 186 S CA -0.257 57.933 58.200 -0.015 0.000 1.274 186 S CB -1.809 61.388 63.200 -0.005 0.000 0.915 186 S HN 0.580 nan 8.310 nan 0.000 0.513 187 P HA 0.221 nan 4.420 nan 0.000 0.272 187 P C 0.322 177.627 177.300 0.008 0.000 1.240 187 P CA -0.759 62.329 63.100 -0.020 0.000 0.791 187 P CB 0.519 32.202 31.700 -0.029 0.000 0.978 188 L N 2.490 123.728 121.223 0.026 0.000 2.534 188 L HA 0.179 4.519 4.340 -0.000 0.000 0.271 188 L C 0.531 177.455 176.870 0.090 0.000 1.178 188 L CA 0.747 55.636 54.840 0.081 0.000 0.907 188 L CB -0.800 41.316 42.059 0.095 0.000 1.164 188 L HN 0.566 nan 8.230 nan 0.000 0.482 189 R N 3.270 123.835 120.500 0.109 0.000 2.687 189 R HA 0.397 4.737 4.340 -0.000 0.000 0.265 189 R C -1.384 174.882 176.300 -0.056 0.000 1.048 189 R CA -1.019 55.077 56.100 -0.006 0.000 0.884 189 R CB 0.671 30.949 30.300 -0.038 0.000 1.258 189 R HN 0.488 nan 8.270 nan 0.000 0.469 190 K N 1.735 121.925 120.400 -0.350 0.000 2.368 190 K HA 0.376 4.696 4.320 -0.000 0.000 0.282 190 K C -0.166 176.363 176.600 -0.117 0.000 1.035 190 K CA 0.178 56.250 56.287 -0.357 0.000 0.973 190 K CB 0.979 33.102 32.500 -0.628 0.000 0.957 190 K HN 0.659 nan 8.250 nan 0.000 0.474 191 A N 3.601 126.410 122.820 -0.018 0.000 2.366 191 A HA 0.032 4.352 4.320 -0.000 0.000 0.249 191 A C 0.535 178.107 177.584 -0.021 0.000 1.084 191 A CA -0.268 51.767 52.037 -0.003 0.000 0.794 191 A CB 0.251 19.270 19.000 0.030 0.000 1.034 191 A HN 0.929 nan 8.150 nan 0.000 0.491 192 D N 0.461 120.851 120.400 -0.017 0.000 2.178 192 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 192 D C 0.600 176.895 176.300 -0.009 0.000 0.980 192 D CA 1.731 55.719 54.000 -0.019 0.000 0.842 192 D CB -0.015 40.776 40.800 -0.015 0.000 0.948 192 D HN 0.771 nan 8.370 nan 0.000 0.472 193 D N 0.069 120.470 120.400 0.002 0.000 2.358 193 D HA 0.191 4.831 4.640 -0.000 0.000 0.224 193 D C 0.370 176.682 176.300 0.019 0.000 1.123 193 D CA -0.248 53.757 54.000 0.008 0.000 0.833 193 D CB -0.019 40.786 40.800 0.010 0.000 0.946 193 D HN -0.060 nan 8.370 nan 0.000 0.505 194 A N 0.178 123.012 122.820 0.024 0.000 2.286 194 A HA 0.535 4.855 4.320 -0.000 0.000 0.286 194 A C -0.139 177.473 177.584 0.047 0.000 1.097 194 A CA -0.581 51.487 52.037 0.050 0.000 0.821 194 A CB 1.277 20.328 19.000 0.087 0.000 1.076 194 A HN 0.085 nan 8.150 nan 0.000 0.490 195 V N 1.575 121.529 119.914 0.067 0.000 2.384 195 V HA 0.314 4.434 4.120 -0.000 0.000 0.287 195 V C 0.441 176.591 176.094 0.094 0.000 1.020 195 V CA -0.417 61.918 62.300 0.059 0.000 0.850 195 V CB 1.371 33.220 31.823 0.044 0.000 0.987 195 V HN 0.960 nan 8.190 nan 0.000 0.436 196 T N 6.470 121.075 114.554 0.085 0.000 2.919 196 T HA 0.447 4.796 4.350 -0.000 0.000 0.302 196 T C -0.345 174.409 174.700 0.090 0.000 1.031 196 T CA 0.220 62.394 62.100 0.124 0.000 1.127 196 T CB 0.384 69.305 68.868 0.088 0.000 0.952 196 T HN 0.506 nan 8.240 nan 0.000 0.540 197 L N 3.516 124.796 121.223 0.095 0.000 2.491 197 L HA 0.391 4.731 4.340 -0.000 0.000 0.267 197 L C -1.151 175.745 176.870 0.043 0.000 0.971 197 L CA -0.886 53.984 54.840 0.051 0.000 0.857 197 L CB 1.670 43.747 42.059 0.031 0.000 1.226 197 L HN 0.524 nan 8.230 nan 0.000 0.408 198 D N 2.178 122.601 120.400 0.038 0.000 2.312 198 D HA 0.150 4.790 4.640 -0.000 0.000 0.252 198 D C 1.028 177.339 176.300 0.019 0.000 1.150 198 D CA 0.098 54.118 54.000 0.033 0.000 0.870 198 D CB 1.801 42.620 40.800 0.032 0.000 1.153 198 D HN 0.611 nan 8.370 nan 0.000 0.457 199 T N -0.130 114.432 114.554 0.013 0.000 3.086 199 T HA 0.068 4.418 4.350 -0.000 0.000 0.250 199 T C 1.054 175.761 174.700 0.011 0.000 1.074 199 T CA 0.071 62.175 62.100 0.006 0.000 0.988 199 T CB -0.344 68.522 68.868 -0.003 0.000 0.988 199 T HN 0.392 nan 8.240 nan 0.000 0.530 200 T N 0.881 115.445 114.554 0.017 0.000 2.940 200 T HA 0.373 4.723 4.350 -0.000 0.000 0.309 200 T C 1.479 176.188 174.700 0.015 0.000 1.056 200 T CA 0.754 62.865 62.100 0.019 0.000 1.137 200 T CB -0.302 68.580 68.868 0.023 0.000 0.976 200 T HN 1.176 nan 8.240 nan 0.000 0.547 201 G N 3.050 111.858 108.800 0.015 0.000 2.283 201 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.280 201 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.280 201 G C -0.059 174.846 174.900 0.008 0.000 1.029 201 G CA 0.674 45.780 45.100 0.011 0.000 0.840 201 G HN 0.926 nan 8.290 nan 0.000 0.505 202 K N -0.059 120.346 120.400 0.008 0.000 2.443 202 K HA 0.525 4.845 4.320 -0.000 0.000 0.252 202 K C 0.340 176.941 176.600 0.002 0.000 0.933 202 K CA -0.271 56.018 56.287 0.004 0.000 0.792 202 K CB 1.779 34.281 32.500 0.003 0.000 1.185 202 K HN 0.273 nan 8.250 nan 0.000 0.425 203 S N 2.972 118.672 115.700 -0.000 0.000 2.560 203 S HA 0.004 4.474 4.470 -0.000 0.000 0.284 203 S C 1.522 176.118 174.600 -0.007 0.000 1.327 203 S CA -0.426 57.773 58.200 -0.002 0.000 1.055 203 S CB 0.281 63.480 63.200 -0.003 0.000 0.868 203 S HN 0.721 nan 8.310 nan 0.000 0.506 204 I N 2.572 123.136 120.570 -0.009 0.000 2.399 204 I HA -0.185 3.985 4.170 -0.000 0.000 0.254 204 I C 1.931 178.035 176.117 -0.021 0.000 1.146 204 I CA 2.364 63.653 61.300 -0.017 0.000 1.412 204 I CB -0.254 37.735 38.000 -0.019 0.000 1.076 204 I HN 0.960 nan 8.210 nan 0.000 0.432 205 E N 1.052 121.243 120.200 -0.016 0.000 2.086 205 E HA -0.203 4.147 4.350 -0.000 0.000 0.190 205 E C 2.033 178.624 176.600 -0.014 0.000 0.975 205 E CA 0.954 57.344 56.400 -0.016 0.000 0.813 205 E CB -0.076 29.617 29.700 -0.012 0.000 0.768 205 E HN 0.630 nan 8.360 nan 0.000 0.457 206 E N 0.186 120.380 120.200 -0.010 0.000 2.085 206 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 206 E C 2.206 178.800 176.600 -0.009 0.000 0.994 206 E CA 1.452 57.848 56.400 -0.007 0.000 0.801 206 E CB 0.038 29.735 29.700 -0.004 0.000 0.743 206 E HN 0.158 nan 8.360 nan 0.000 0.453 207 V N 1.264 121.171 119.914 -0.012 0.000 2.343 207 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 207 V C 2.321 178.404 176.094 -0.019 0.000 1.051 207 V CA 2.107 64.398 62.300 -0.014 0.000 1.036 207 V CB -0.726 31.086 31.823 -0.018 0.000 0.654 207 V HN 0.328 nan 8.190 nan 0.000 0.451 208 T N -0.460 114.080 114.554 -0.024 0.000 2.708 208 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 208 T C 1.711 176.399 174.700 -0.019 0.000 1.037 208 T CA 1.712 63.795 62.100 -0.028 0.000 1.146 208 T CB -0.388 68.460 68.868 -0.032 0.000 0.865 208 T HN 0.455 nan 8.240 nan 0.000 0.435 209 D N 0.854 121.245 120.400 -0.015 0.000 2.144 209 D HA -0.068 4.572 4.640 -0.000 0.000 0.199 209 D C 2.230 178.526 176.300 -0.007 0.000 0.984 209 D CA 0.926 54.919 54.000 -0.010 0.000 0.834 209 D CB -0.184 40.611 40.800 -0.008 0.000 0.955 209 D HN 0.514 nan 8.370 nan 0.000 0.465 210 E N 0.061 120.257 120.200 -0.006 0.000 2.051 210 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 210 E C 2.367 178.965 176.600 -0.002 0.000 0.991 210 E CA 0.468 56.867 56.400 -0.003 0.000 0.799 210 E CB 0.003 29.703 29.700 -0.000 0.000 0.748 210 E HN 0.306 nan 8.360 nan 0.000 0.449 211 I N 1.014 121.580 120.570 -0.006 0.000 2.226 211 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 211 I C 2.332 178.446 176.117 -0.005 0.000 1.100 211 I CA 0.890 62.187 61.300 -0.005 0.000 1.374 211 I CB -0.189 37.804 38.000 -0.012 0.000 1.057 211 I HN 0.131 nan 8.210 nan 0.000 0.413 212 L N 0.513 121.732 121.223 -0.008 0.000 2.046 212 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 212 L C 2.877 179.744 176.870 -0.004 0.000 1.077 212 L CA 1.308 56.144 54.840 -0.007 0.000 0.747 212 L CB -0.755 41.299 42.059 -0.009 0.000 0.896 212 L HN 0.249 nan 8.230 nan 0.000 0.432 213 A N -0.214 122.605 122.820 -0.003 0.000 1.940 213 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 213 A C 2.280 179.865 177.584 0.001 0.000 1.176 213 A CA 1.850 53.887 52.037 -0.001 0.000 0.631 213 A CB -0.451 18.549 19.000 -0.000 0.000 0.814 213 A HN 0.356 nan 8.150 nan 0.000 0.446 214 M N -0.982 118.620 119.600 0.003 0.000 2.175 214 M HA -0.098 4.381 4.480 -0.000 0.000 0.264 214 M C 2.046 178.349 176.300 0.004 0.000 1.063 214 M CA 1.131 56.434 55.300 0.005 0.000 1.119 214 M CB -0.297 32.308 32.600 0.008 0.000 1.377 214 M HN 0.233 nan 8.290 nan 0.000 0.415 215 V N 0.224 120.139 119.914 0.002 0.000 2.343 215 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 215 V C 2.508 178.602 176.094 0.001 0.000 1.051 215 V CA 2.151 64.452 62.300 0.002 0.000 1.036 215 V CB -1.035 30.787 31.823 -0.001 0.000 0.654 215 V HN 0.643 nan 8.190 nan 0.000 0.451 216 S N -0.481 115.219 115.700 0.000 0.000 2.419 216 S HA -0.261 4.209 4.470 -0.000 0.000 0.233 216 S C 1.754 176.355 174.600 0.001 0.000 1.016 216 S CA 1.384 59.584 58.200 -0.000 0.000 0.974 216 S CB -0.418 62.782 63.200 -0.001 0.000 0.786 216 S HN 0.701 nan 8.310 nan 0.000 0.492 217 Q N -0.274 119.528 119.800 0.002 0.000 2.365 217 Q HA 0.399 4.739 4.340 -0.000 0.000 0.203 217 Q C -0.472 175.530 176.000 0.003 0.000 0.929 217 Q CA -0.025 55.780 55.803 0.002 0.000 0.948 217 Q CB 0.166 28.906 28.738 0.003 0.000 1.043 217 Q HN 0.527 nan 8.270 nan 0.000 0.505 218 I N 0.000 120.572 120.570 0.003 0.000 2.984 218 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 218 I CA 0.000 61.302 61.300 0.003 0.000 1.566 218 I CB 0.000 38.003 38.000 0.005 0.000 1.214 218 I HN 0.000 nan 8.210 nan 0.000 0.494