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 3lhw_1_A DATA FIRST_RESID 8 DATA SEQUENCE VMDVMNRLIL AMDLMNRDDA LRVTGEVREY IDTVKIGYPL VLSEGMDIIA DATA SEQUENCE EFRKRFGCRI IADFKVADIP ETNEKICRAT FKAGADAIIV HGFPGADSVR DATA SEQUENCE ACLNVAEEMG REVFLLTEMS HPGAEMFIQG AADEIARMGV DLGVKNYVGP DATA SEQUENCE STRPERLSRL REIIGQDSFL ISPGAGAQGG DPGETLRFAD AIIVGRSIYL DATA SEQUENCE ADNPAAAAAG IIESIKDL 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 175.866 176.094 -0.380 0.000 1.182 8 V CA 0.000 62.090 62.300 -0.350 0.000 1.235 8 V CB 0.000 31.569 31.823 -0.423 0.000 1.184 9 M N 0.553 119.834 119.600 -0.531 0.000 2.250 9 M HA 0.476 4.999 4.480 0.071 0.000 0.337 9 M C -0.120 176.047 176.300 -0.222 0.000 1.161 9 M CA 0.628 55.744 55.300 -0.307 0.000 1.088 9 M CB -0.112 32.358 32.600 -0.218 0.000 1.639 9 M HN 0.876 nan 8.290 nan 0.000 0.447 10 D N 3.511 123.866 120.400 -0.075 0.000 2.468 10 D HA 0.308 4.991 4.640 0.071 0.000 0.218 10 D C -1.039 175.293 176.300 0.054 0.000 1.155 10 D CA -0.347 53.655 54.000 0.003 0.000 0.924 10 D CB 0.497 41.299 40.800 0.004 0.000 1.029 10 D HN 0.499 nan 8.370 nan 0.000 0.515 11 V N 5.847 125.835 119.914 0.123 0.000 2.405 11 V HA 0.062 4.225 4.120 0.071 0.000 0.264 11 V C 0.968 177.128 176.094 0.110 0.000 1.048 11 V CA -0.442 61.944 62.300 0.144 0.000 0.966 11 V CB 0.583 32.551 31.823 0.242 0.000 1.015 11 V HN 0.635 nan 8.190 nan 0.000 0.477 12 M N 6.103 125.753 119.600 0.083 0.000 2.284 12 M HA 0.057 4.580 4.480 0.071 0.000 0.351 12 M C 0.998 177.346 176.300 0.080 0.000 1.443 12 M CA 0.614 55.957 55.300 0.072 0.000 1.031 12 M CB -0.253 32.383 32.600 0.060 0.000 1.893 12 M HN 0.834 nan 8.290 nan 0.000 0.456 13 N N 3.507 122.252 118.700 0.074 0.000 2.713 13 N HA -0.238 4.545 4.740 0.071 0.000 0.251 13 N C -0.532 175.014 175.510 0.060 0.000 1.117 13 N CA 1.489 54.581 53.050 0.070 0.000 0.770 13 N CB -1.089 37.450 38.487 0.088 0.000 1.137 13 N HN 0.896 nan 8.380 nan 0.000 0.566 14 R N -2.435 118.109 120.500 0.074 0.000 3.627 14 R HA -0.215 4.167 4.340 0.071 0.000 0.281 14 R C -0.368 175.963 176.300 0.052 0.000 1.140 14 R CA 0.971 57.113 56.100 0.070 0.000 0.761 14 R CB -1.633 28.694 30.300 0.046 0.000 1.181 14 R HN 0.302 nan 8.270 nan 0.000 0.472 15 L N 0.821 122.079 121.223 0.059 0.000 2.372 15 L HA 0.540 4.923 4.340 0.071 0.000 0.274 15 L C -0.544 176.357 176.870 0.050 0.000 0.988 15 L CA -0.637 54.229 54.840 0.043 0.000 0.833 15 L CB 1.595 43.675 42.059 0.036 0.000 1.236 15 L HN 0.100 nan 8.230 nan 0.000 0.410 16 I N 5.438 126.031 120.570 0.038 0.000 2.378 16 I HA 0.305 4.518 4.170 0.071 0.000 0.291 16 I C -0.662 175.472 176.117 0.028 0.000 0.992 16 I CA -0.902 60.418 61.300 0.032 0.000 1.154 16 I CB 1.825 39.834 38.000 0.014 0.000 1.315 16 I HN 0.482 nan 8.210 nan 0.000 0.448 17 L N 7.094 128.340 121.223 0.037 0.000 2.319 17 L HA 0.486 4.869 4.340 0.071 0.000 0.280 17 L C 0.320 177.225 176.870 0.058 0.000 1.099 17 L CA 0.167 55.041 54.840 0.057 0.000 0.828 17 L CB 0.953 43.050 42.059 0.065 0.000 1.150 17 L HN 0.692 nan 8.230 nan 0.000 0.442 18 A N 6.307 129.182 122.820 0.092 0.000 2.506 18 A HA 0.421 4.784 4.320 0.071 0.000 0.320 18 A C 0.024 177.696 177.584 0.147 0.000 1.424 18 A CA -0.526 51.566 52.037 0.093 0.000 1.044 18 A CB -0.370 18.695 19.000 0.109 0.000 1.140 18 A HN 0.748 nan 8.150 nan 0.000 0.538 19 M N 2.965 122.586 119.600 0.036 0.000 2.725 19 M HA 0.214 4.737 4.480 0.071 0.000 0.322 19 M C -0.615 175.584 176.300 -0.167 0.000 1.393 19 M CA -0.733 54.537 55.300 -0.051 0.000 1.452 19 M CB -0.560 32.052 32.600 0.019 0.000 1.242 19 M HN 0.491 nan 8.290 nan 0.000 0.487 20 D N 3.611 123.815 120.400 -0.326 0.000 2.388 20 D HA 0.159 4.842 4.640 0.071 0.000 0.221 20 D C 0.044 176.110 176.300 -0.390 0.000 1.133 20 D CA 0.148 53.995 54.000 -0.255 0.000 0.831 20 D CB 0.155 40.945 40.800 -0.016 0.000 0.962 20 D HN 0.475 nan 8.370 nan 0.000 0.502 21 L N 0.419 121.318 121.223 -0.539 0.000 2.439 21 L HA 0.206 4.588 4.340 0.071 0.000 0.269 21 L C 1.607 178.396 176.870 -0.136 0.000 1.179 21 L CA 0.015 54.652 54.840 -0.338 0.000 0.828 21 L CB 0.882 42.776 42.059 -0.274 0.000 1.106 21 L HN -0.211 nan 8.230 nan 0.000 0.467 22 M N 1.297 120.857 119.600 -0.067 0.000 2.371 22 M HA 0.112 4.634 4.480 0.071 0.000 0.246 22 M C 0.183 176.484 176.300 0.002 0.000 1.103 22 M CA 0.119 55.406 55.300 -0.022 0.000 1.010 22 M CB 0.092 32.686 32.600 -0.009 0.000 1.457 22 M HN 0.473 nan 8.290 nan 0.000 0.486 23 N N 1.303 120.007 118.700 0.006 0.000 2.408 23 N HA 0.201 4.984 4.740 0.071 0.000 0.280 23 N C 0.398 175.938 175.510 0.050 0.000 1.002 23 N CA -0.017 53.048 53.050 0.025 0.000 0.907 23 N CB 1.554 40.054 38.487 0.022 0.000 1.161 23 N HN 0.181 nan 8.380 nan 0.000 0.488 24 R N 2.819 123.357 120.500 0.063 0.000 2.096 24 R HA -0.152 4.231 4.340 0.071 0.000 0.240 24 R C 0.513 176.868 176.300 0.092 0.000 1.139 24 R CA 1.861 58.020 56.100 0.098 0.000 0.952 24 R CB 0.069 30.417 30.300 0.080 0.000 0.854 24 R HN 0.646 nan 8.270 nan 0.000 0.436 25 D N 0.352 120.788 120.400 0.059 0.000 2.097 25 D HA -0.160 4.523 4.640 0.071 0.000 0.195 25 D C 1.476 177.807 176.300 0.051 0.000 0.989 25 D CA 1.294 55.322 54.000 0.048 0.000 0.827 25 D CB -0.303 40.517 40.800 0.034 0.000 0.966 25 D HN 0.317 nan 8.370 nan 0.000 0.456 26 D N 0.753 121.181 120.400 0.048 0.000 2.117 26 D HA -0.058 4.625 4.640 0.071 0.000 0.198 26 D C 2.098 178.430 176.300 0.053 0.000 0.982 26 D CA 0.982 55.008 54.000 0.043 0.000 0.828 26 D CB -0.265 40.553 40.800 0.031 0.000 0.967 26 D HN 0.105 nan 8.370 nan 0.000 0.464 27 A N 0.940 123.806 122.820 0.077 0.000 1.902 27 A HA -0.132 4.231 4.320 0.071 0.000 0.217 27 A C 2.405 180.082 177.584 0.154 0.000 1.181 27 A CA 0.982 53.105 52.037 0.143 0.000 0.623 27 A CB -0.800 18.345 19.000 0.241 0.000 0.818 27 A HN 0.187 nan 8.150 nan 0.000 0.443 28 L N -1.260 120.034 121.223 0.118 0.000 2.056 28 L HA -0.145 4.238 4.340 0.071 0.000 0.207 28 L C 2.793 179.712 176.870 0.082 0.000 1.078 28 L CA 1.598 56.480 54.840 0.070 0.000 0.749 28 L CB -0.472 41.618 42.059 0.051 0.000 0.901 28 L HN 0.463 nan 8.230 nan 0.000 0.433 29 R N 0.166 120.700 120.500 0.056 0.000 2.070 29 R HA -0.153 4.229 4.340 0.071 0.000 0.233 29 R C 2.231 178.539 176.300 0.012 0.000 1.137 29 R CA 1.837 57.962 56.100 0.041 0.000 0.945 29 R CB -0.274 30.049 30.300 0.039 0.000 0.845 29 R HN 0.132 nan 8.270 nan 0.000 0.430 30 V N 0.611 120.533 119.914 0.014 0.000 2.295 30 V HA -0.236 3.927 4.120 0.071 0.000 0.246 30 V C 2.296 178.351 176.094 -0.065 0.000 1.049 30 V CA 2.344 64.650 62.300 0.010 0.000 1.024 30 V CB -0.644 31.215 31.823 0.059 0.000 0.648 30 V HN 0.501 nan 8.190 nan 0.000 0.447 31 T N 0.383 114.842 114.554 -0.157 0.000 2.746 31 T HA -0.127 4.265 4.350 0.071 0.000 0.267 31 T C 1.908 176.224 174.700 -0.639 0.000 1.039 31 T CA 1.568 63.418 62.100 -0.417 0.000 1.142 31 T CB -0.660 67.811 68.868 -0.662 0.000 0.866 31 T HN 0.626 nan 8.240 nan 0.000 0.444 32 G N 1.221 109.724 108.800 -0.496 0.000 2.422 32 G HA2 -0.172 3.830 3.960 0.071 0.000 0.218 32 G HA3 -0.172 3.830 3.960 0.071 0.000 0.218 32 G C 1.424 176.267 174.900 -0.096 0.000 1.146 32 G CA 0.507 45.484 45.100 -0.205 0.000 0.769 32 G HN 0.524 nan 8.290 nan 0.000 0.547 33 E N -0.108 120.057 120.200 -0.058 0.000 2.204 33 E HA -0.048 4.345 4.350 0.071 0.000 0.194 33 E C 2.370 178.991 176.600 0.036 0.000 0.989 33 E CA 1.118 57.520 56.400 0.002 0.000 0.824 33 E CB 0.049 29.764 29.700 0.025 0.000 0.756 33 E HN 0.516 nan 8.360 nan 0.000 0.477 34 V N -1.817 118.103 119.914 0.010 0.000 3.483 34 V HA 0.220 4.383 4.120 0.071 0.000 0.301 34 V C 1.814 177.933 176.094 0.042 0.000 1.389 34 V CA -0.031 62.345 62.300 0.127 0.000 1.101 34 V CB 0.098 31.986 31.823 0.108 0.000 0.971 34 V HN 0.024 nan 8.190 nan 0.000 0.434 35 R N 2.343 122.789 120.500 -0.091 0.000 2.117 35 R HA -0.234 4.149 4.340 0.071 0.000 0.243 35 R C 2.228 178.466 176.300 -0.104 0.000 1.143 35 R CA 2.418 58.447 56.100 -0.118 0.000 0.968 35 R CB -0.139 30.099 30.300 -0.103 0.000 0.863 35 R HN 0.900 nan 8.270 nan 0.000 0.444 36 E N -1.311 118.763 120.200 -0.211 0.000 2.478 36 E HA -0.176 4.216 4.350 0.071 0.000 0.198 36 E C 0.585 176.940 176.600 -0.408 0.000 1.046 36 E CA 0.853 57.047 56.400 -0.343 0.000 0.870 36 E CB 0.038 29.441 29.700 -0.496 0.000 0.818 36 E HN 0.495 nan 8.360 nan 0.000 0.527 37 Y N 0.559 120.851 120.300 -0.014 0.000 2.498 37 Y HA 0.409 5.002 4.550 0.071 0.000 0.259 37 Y C 0.790 176.688 175.900 -0.003 0.000 1.086 37 Y CA -0.251 57.845 58.100 -0.007 0.000 1.287 37 Y CB 0.925 39.379 38.460 -0.010 0.000 1.146 37 Y HN -0.078 nan 8.280 nan 0.000 0.523 38 I N 0.975 121.616 120.570 0.119 0.000 2.533 38 I HA 0.210 4.423 4.170 0.071 0.000 0.290 38 I C -0.672 175.469 176.117 0.040 0.000 1.056 38 I CA -0.605 60.741 61.300 0.076 0.000 1.057 38 I CB 2.106 40.147 38.000 0.067 0.000 1.240 38 I HN -0.020 nan 8.210 nan 0.000 0.423 39 D N 2.001 122.431 120.400 0.050 0.000 2.479 39 D HA 0.104 4.786 4.640 0.071 0.000 0.218 39 D C -0.211 176.126 176.300 0.062 0.000 1.177 39 D CA -0.064 53.967 54.000 0.051 0.000 0.830 39 D CB 0.688 41.516 40.800 0.047 0.000 1.014 39 D HN 0.306 nan 8.370 nan 0.000 0.503 40 T N 0.142 114.733 114.554 0.060 0.000 2.937 40 T HA 0.492 4.885 4.350 0.071 0.000 0.297 40 T C -0.800 173.927 174.700 0.045 0.000 0.991 40 T CA -0.559 61.575 62.100 0.056 0.000 0.990 40 T CB 2.212 71.119 68.868 0.065 0.000 0.991 40 T HN -0.123 nan 8.240 nan 0.000 0.440 41 V N 3.351 123.292 119.914 0.044 0.000 2.540 41 V HA 0.530 4.693 4.120 0.071 0.000 0.302 41 V C -0.024 176.045 176.094 -0.042 0.000 1.035 41 V CA -1.017 61.303 62.300 0.034 0.000 0.873 41 V CB 2.083 33.981 31.823 0.126 0.000 0.992 41 V HN 0.731 nan 8.190 nan 0.000 0.428 42 K N 4.932 125.293 120.400 -0.065 0.000 2.253 42 K HA 0.612 4.975 4.320 0.071 0.000 0.277 42 K C -1.143 175.371 176.600 -0.143 0.000 1.053 42 K CA -0.409 55.801 56.287 -0.129 0.000 0.892 42 K CB 0.758 33.188 32.500 -0.117 0.000 1.102 42 K HN 0.632 nan 8.250 nan 0.000 0.469 43 I N 3.804 124.250 120.570 -0.208 0.000 2.378 43 I HA 0.337 4.549 4.170 0.071 0.000 0.291 43 I C 0.594 176.617 176.117 -0.156 0.000 0.992 43 I CA -0.627 60.543 61.300 -0.217 0.000 1.154 43 I CB 1.878 39.693 38.000 -0.309 0.000 1.315 43 I HN 0.772 nan 8.210 nan 0.000 0.448 44 G N 3.492 112.252 108.800 -0.067 0.000 2.938 44 G HA2 0.276 4.279 3.960 0.071 0.000 0.258 44 G HA3 0.276 4.279 3.960 0.071 0.000 0.258 44 G C -0.101 174.843 174.900 0.074 0.000 1.356 44 G CA -0.130 44.970 45.100 0.000 0.000 1.052 44 G HN 0.448 nan 8.290 nan 0.000 0.550 45 Y N 0.470 120.831 120.300 0.101 0.000 2.352 45 Y HA 0.059 4.650 4.550 0.069 0.000 0.292 45 Y C 0.103 175.981 175.900 -0.037 0.000 1.136 45 Y CA 0.823 58.898 58.100 -0.041 0.000 1.227 45 Y CB -1.176 37.219 38.460 -0.108 0.000 0.991 45 Y HN 0.272 nan 8.280 nan 0.000 0.545 46 P HA -0.200 nan 4.420 nan 0.000 0.215 46 P C 1.859 179.178 177.300 0.031 0.000 1.157 46 P CA 1.336 64.471 63.100 0.058 0.000 0.874 46 P CB 0.015 31.735 31.700 0.032 0.000 0.790 47 L N -1.056 120.175 121.223 0.015 0.000 2.095 47 L HA -0.039 4.344 4.340 0.071 0.000 0.204 47 L C 2.164 179.046 176.870 0.020 0.000 1.080 47 L CA 1.618 56.454 54.840 -0.006 0.000 0.759 47 L CB -1.131 40.893 42.059 -0.059 0.000 0.914 47 L HN -0.217 nan 8.230 nan 0.000 0.439 48 V N -0.036 119.911 119.914 0.054 0.000 2.343 48 V HA -0.281 3.882 4.120 0.071 0.000 0.247 48 V C 2.476 178.600 176.094 0.050 0.000 1.051 48 V CA 1.947 64.292 62.300 0.075 0.000 1.036 48 V CB -0.521 31.390 31.823 0.147 0.000 0.654 48 V HN 0.417 nan 8.190 nan 0.000 0.451 49 L N -0.627 120.626 121.223 0.049 0.000 2.465 49 L HA -0.041 4.342 4.340 0.071 0.000 0.224 49 L C 2.259 179.124 176.870 -0.009 0.000 1.145 49 L CA 0.843 55.675 54.840 -0.012 0.000 0.834 49 L CB -0.335 41.691 42.059 -0.055 0.000 0.944 49 L HN 0.288 nan 8.230 nan 0.000 0.451 50 S N -1.022 114.683 115.700 0.008 0.000 2.475 50 S HA 0.036 4.549 4.470 0.071 0.000 0.224 50 S C 1.486 176.095 174.600 0.014 0.000 1.042 50 S CA 0.450 58.654 58.200 0.007 0.000 0.935 50 S CB 0.315 63.521 63.200 0.009 0.000 0.801 50 S HN 0.343 nan 8.310 nan 0.000 0.509 51 E N 0.298 120.511 120.200 0.022 0.000 2.572 51 E HA 0.348 4.741 4.350 0.071 0.000 0.220 51 E C 0.764 177.382 176.600 0.031 0.000 0.945 51 E CA 0.276 56.695 56.400 0.031 0.000 1.070 51 E CB 1.058 30.787 29.700 0.048 0.000 1.090 51 E HN 0.391 nan 8.360 nan 0.000 0.506 52 G N 1.727 110.543 108.800 0.026 0.000 2.699 52 G HA2 -0.214 3.789 3.960 0.071 0.000 0.686 52 G HA3 -0.214 3.789 3.960 0.071 0.000 0.686 52 G C 0.576 175.502 174.900 0.043 0.000 1.301 52 G CA -0.177 44.940 45.100 0.028 0.000 0.816 52 G HN -0.062 nan 8.290 nan 0.000 0.595 53 M N 0.194 119.824 119.600 0.049 0.000 2.460 53 M HA -0.016 4.506 4.480 0.071 0.000 0.263 53 M C 1.763 178.098 176.300 0.059 0.000 1.071 53 M CA 1.444 56.787 55.300 0.071 0.000 1.096 53 M CB -0.891 31.756 32.600 0.079 0.000 1.408 53 M HN 0.580 nan 8.290 nan 0.000 0.463 54 D N 0.295 120.725 120.400 0.050 0.000 2.378 54 D HA -0.079 4.603 4.640 0.071 0.000 0.222 54 D C 1.710 178.051 176.300 0.070 0.000 0.980 54 D CA 0.440 54.471 54.000 0.052 0.000 0.907 54 D CB -0.191 40.635 40.800 0.043 0.000 0.899 54 D HN 0.268 nan 8.370 nan 0.000 0.527 55 I N 0.373 120.983 120.570 0.068 0.000 2.493 55 I HA -0.147 4.066 4.170 0.071 0.000 0.254 55 I C 1.849 178.023 176.117 0.094 0.000 1.160 55 I CA 0.779 62.139 61.300 0.100 0.000 1.445 55 I CB 0.028 38.051 38.000 0.039 0.000 1.086 55 I HN -0.045 nan 8.210 nan 0.000 0.433 56 I N 0.150 120.738 120.570 0.030 0.000 2.252 56 I HA -0.259 3.954 4.170 0.071 0.000 0.245 56 I C 2.575 178.756 176.117 0.105 0.000 1.102 56 I CA 1.223 62.537 61.300 0.023 0.000 1.385 56 I CB -0.662 37.343 38.000 0.008 0.000 1.064 56 I HN 0.241 nan 8.210 nan 0.000 0.414 57 A N 0.369 123.242 122.820 0.087 0.000 1.902 57 A HA -0.273 4.090 4.320 0.071 0.000 0.217 57 A C 2.292 179.925 177.584 0.081 0.000 1.181 57 A CA 2.024 54.105 52.037 0.074 0.000 0.623 57 A CB -0.625 18.406 19.000 0.051 0.000 0.818 57 A HN 0.501 nan 8.150 nan 0.000 0.443 58 E N -1.455 118.814 120.200 0.115 0.000 2.106 58 E HA -0.158 4.235 4.350 0.071 0.000 0.192 58 E C 1.594 178.225 176.600 0.052 0.000 0.984 58 E CA 1.051 57.496 56.400 0.076 0.000 0.806 58 E CB -0.221 29.544 29.700 0.110 0.000 0.750 58 E HN 0.543 nan 8.360 nan 0.000 0.458 59 F N 0.964 120.900 119.950 -0.023 0.000 2.146 59 F HA -0.084 4.487 4.527 0.072 0.000 0.298 59 F C 2.478 178.281 175.800 0.004 0.000 1.096 59 F CA 0.944 58.976 58.000 0.052 0.000 1.275 59 F CB -0.156 38.970 39.000 0.211 0.000 1.008 59 F HN -0.030 nan 8.300 nan 0.000 0.480 60 R N 0.446 121.060 120.500 0.189 0.000 2.081 60 R HA -0.154 4.228 4.340 0.071 0.000 0.235 60 R C 2.219 178.518 176.300 -0.002 0.000 1.131 60 R CA 1.214 57.374 56.100 0.100 0.000 0.960 60 R CB -0.846 29.502 30.300 0.080 0.000 0.856 60 R HN 0.290 nan 8.270 nan 0.000 0.436 61 K N 0.702 121.071 120.400 -0.052 0.000 2.057 61 K HA -0.092 4.271 4.320 0.071 0.000 0.206 61 K C 2.044 178.517 176.600 -0.211 0.000 1.050 61 K CA 1.247 57.472 56.287 -0.102 0.000 0.935 61 K CB 0.108 32.555 32.500 -0.089 0.000 0.715 61 K HN 0.051 nan 8.250 nan 0.000 0.439 62 R N -0.864 119.376 120.500 -0.434 0.000 2.127 62 R HA 0.071 4.454 4.340 0.071 0.000 0.217 62 R C -0.034 175.811 176.300 -0.758 0.000 1.074 62 R CA 0.463 56.110 56.100 -0.755 0.000 0.991 62 R CB 0.203 29.727 30.300 -1.292 0.000 0.895 62 R HN 0.042 nan 8.270 nan 0.000 0.450 63 F N -1.375 118.537 119.950 -0.064 0.000 2.577 63 F HA 0.430 5.000 4.527 0.071 0.000 0.318 63 F C 0.877 176.676 175.800 -0.001 0.000 1.065 63 F CA -1.747 56.227 58.000 -0.044 0.000 0.929 63 F CB 1.083 40.045 39.000 -0.064 0.000 1.237 63 F HN -0.201 nan 8.300 nan 0.000 0.468 64 G N 0.761 109.677 108.800 0.194 0.000 3.636 64 G HA2 0.422 4.425 3.960 0.071 0.000 0.260 64 G HA3 0.422 4.425 3.960 0.071 0.000 0.260 64 G C -0.606 174.367 174.900 0.123 0.000 1.014 64 G CA -0.340 44.828 45.100 0.114 0.000 1.797 64 G HN 0.838 nan 8.290 nan 0.000 0.637 65 C N 0.144 119.545 119.300 0.168 0.000 2.507 65 C HA 0.779 5.281 4.460 0.071 0.000 0.319 65 C C 0.396 175.460 174.990 0.124 0.000 1.208 65 C CA -1.798 57.308 59.018 0.147 0.000 1.619 65 C CB 1.412 29.265 27.740 0.190 0.000 2.230 65 C HN 0.538 nan 8.230 nan 0.000 0.492 66 R N 2.078 122.628 120.500 0.083 0.000 2.641 66 R HA 0.565 4.947 4.340 0.071 0.000 0.269 66 R C -0.374 175.956 176.300 0.052 0.000 1.074 66 R CA -0.287 55.847 56.100 0.058 0.000 1.133 66 R CB 0.456 30.781 30.300 0.041 0.000 1.029 66 R HN 0.648 nan 8.270 nan 0.000 0.488 67 I N 3.741 124.325 120.570 0.024 0.000 2.418 67 I HA 0.323 4.536 4.170 0.071 0.000 0.287 67 I C -0.035 176.033 176.117 -0.083 0.000 1.008 67 I CA -0.609 60.676 61.300 -0.024 0.000 1.104 67 I CB 1.561 39.547 38.000 -0.022 0.000 1.264 67 I HN 0.503 nan 8.210 nan 0.000 0.438 68 I N 5.220 125.699 120.570 -0.152 0.000 2.330 68 I HA 0.396 4.609 4.170 0.071 0.000 0.289 68 I C 0.565 176.480 176.117 -0.338 0.000 1.001 68 I CA -0.614 60.540 61.300 -0.243 0.000 1.193 68 I CB 1.765 39.560 38.000 -0.341 0.000 1.345 68 I HN 0.625 nan 8.210 nan 0.000 0.461 69 A N 4.666 127.212 122.820 -0.456 0.000 2.343 69 A HA 0.166 4.529 4.320 0.071 0.000 0.305 69 A C -0.044 177.043 177.584 -0.828 0.000 1.308 69 A CA -0.304 51.216 52.037 -0.861 0.000 0.949 69 A CB -0.108 18.109 19.000 -1.304 0.000 1.148 69 A HN 0.677 nan 8.150 nan 0.000 0.545 70 D N 2.944 123.011 120.400 -0.555 0.000 2.517 70 D HA 0.243 4.926 4.640 0.071 0.000 0.220 70 D C -0.307 175.910 176.300 -0.139 0.000 1.158 70 D CA -0.204 53.617 54.000 -0.298 0.000 0.992 70 D CB -0.322 40.371 40.800 -0.178 0.000 1.058 70 D HN 0.326 nan 8.370 nan 0.000 0.516 71 F N 1.468 121.185 119.950 -0.387 0.000 2.678 71 F HA 0.239 4.808 4.527 0.069 0.000 0.305 71 F C 1.185 176.938 175.800 -0.077 0.000 1.090 71 F CA -0.653 57.048 58.000 -0.498 0.000 1.272 71 F CB -0.417 38.310 39.000 -0.456 0.000 1.060 71 F HN 0.216 nan 8.300 nan 0.000 0.576 72 K N 0.982 121.430 120.400 0.080 0.000 3.415 72 K HA -0.173 4.189 4.320 0.071 0.000 0.271 72 K C -0.187 176.519 176.600 0.176 0.000 0.876 72 K CA -0.045 56.268 56.287 0.042 0.000 0.670 72 K CB -1.477 31.058 32.500 0.058 0.000 1.510 72 K HN -0.026 nan 8.250 nan 0.000 0.455 73 V N 0.440 120.431 119.914 0.129 0.000 2.583 73 V HA 0.004 4.167 4.120 0.071 0.000 0.302 73 V C 1.133 177.270 176.094 0.070 0.000 1.033 73 V CA 1.300 63.669 62.300 0.115 0.000 1.194 73 V CB 0.789 32.652 31.823 0.068 0.000 0.879 73 V HN 0.567 nan 8.190 nan 0.000 0.482 74 A N 3.820 126.663 122.820 0.039 0.000 3.106 74 A HA 0.422 4.784 4.320 0.071 0.000 0.227 74 A C -0.140 177.393 177.584 -0.085 0.000 0.920 74 A CA -0.440 51.538 52.037 -0.098 0.000 1.088 74 A CB 0.042 18.962 19.000 -0.133 0.000 1.233 74 A HN 0.734 nan 8.150 nan 0.000 0.503 75 D N 0.015 120.386 120.400 -0.048 0.000 2.650 75 D HA 0.535 5.218 4.640 0.071 0.000 0.255 75 D C 0.474 176.753 176.300 -0.035 0.000 1.135 75 D CA -0.343 53.638 54.000 -0.032 0.000 1.099 75 D CB 1.530 42.322 40.800 -0.012 0.000 1.273 75 D HN 0.459 nan 8.370 nan 0.000 0.628 76 I N -1.931 118.627 120.570 -0.021 0.000 3.004 76 I HA 0.230 4.443 4.170 0.071 0.000 0.287 76 I C -1.829 174.281 176.117 -0.011 0.000 1.144 76 I CA -1.385 59.905 61.300 -0.016 0.000 1.353 76 I CB 0.342 38.336 38.000 -0.009 0.000 1.417 76 I HN 0.109 nan 8.210 nan 0.000 0.602 77 P HA -0.184 nan 4.420 nan 0.000 0.215 77 P C 1.117 178.419 177.300 0.003 0.000 1.163 77 P CA 1.682 64.782 63.100 -0.000 0.000 0.894 77 P CB 0.098 31.800 31.700 0.002 0.000 0.791 78 E N -1.208 118.994 120.200 0.003 0.000 2.058 78 E HA -0.139 4.254 4.350 0.071 0.000 0.194 78 E C 2.048 178.651 176.600 0.004 0.000 0.997 78 E CA 1.716 58.118 56.400 0.004 0.000 0.801 78 E CB -1.587 28.114 29.700 0.002 0.000 0.746 78 E HN 0.236 nan 8.360 nan 0.000 0.450 79 T N 0.825 115.379 114.554 -0.000 0.000 2.857 79 T HA -0.053 4.340 4.350 0.071 0.000 0.266 79 T C 1.476 176.177 174.700 0.003 0.000 1.048 79 T CA 1.028 63.127 62.100 -0.002 0.000 1.139 79 T CB -0.251 68.613 68.868 -0.007 0.000 0.874 79 T HN 0.066 nan 8.240 nan 0.000 0.455 80 N N 1.359 120.061 118.700 0.003 0.000 2.104 80 N HA -0.078 4.705 4.740 0.071 0.000 0.190 80 N C 1.879 177.395 175.510 0.010 0.000 1.024 80 N CA 1.050 54.105 53.050 0.007 0.000 0.853 80 N CB -0.236 38.253 38.487 0.004 0.000 1.008 80 N HN 0.538 nan 8.380 nan 0.000 0.424 81 E N 0.594 120.803 120.200 0.015 0.000 2.058 81 E HA -0.158 4.235 4.350 0.071 0.000 0.194 81 E C 1.734 178.346 176.600 0.021 0.000 0.997 81 E CA 1.072 57.487 56.400 0.025 0.000 0.801 81 E CB -0.023 29.693 29.700 0.027 0.000 0.746 81 E HN 0.403 nan 8.360 nan 0.000 0.450 82 K N 0.433 120.841 120.400 0.014 0.000 2.057 82 K HA -0.110 4.252 4.320 0.071 0.000 0.207 82 K C 2.185 178.788 176.600 0.005 0.000 1.049 82 K CA 1.013 57.307 56.287 0.011 0.000 0.931 82 K CB -0.115 32.389 32.500 0.006 0.000 0.714 82 K HN 0.125 nan 8.250 nan 0.000 0.440 83 I N 0.826 121.398 120.570 0.004 0.000 2.179 83 I HA -0.355 3.858 4.170 0.071 0.000 0.242 83 I C 2.409 178.501 176.117 -0.041 0.000 1.088 83 I CA 0.992 62.300 61.300 0.013 0.000 1.357 83 I CB -0.394 37.632 38.000 0.044 0.000 1.051 83 I HN 0.259 nan 8.210 nan 0.000 0.409 84 C N 0.552 119.794 119.300 -0.096 0.000 2.429 84 C HA -0.126 4.377 4.460 0.071 0.000 0.277 84 C C 2.908 177.735 174.990 -0.271 0.000 1.262 84 C CA 0.705 59.539 59.018 -0.307 0.000 1.733 84 C CB -1.238 26.413 27.740 -0.148 0.000 2.010 84 C HN 0.418 nan 8.230 nan 0.000 0.483 85 R N 1.092 121.577 120.500 -0.026 0.000 2.083 85 R HA -0.124 4.258 4.340 0.071 0.000 0.237 85 R C 2.410 178.736 176.300 0.044 0.000 1.137 85 R CA 1.718 57.859 56.100 0.069 0.000 0.951 85 R CB -0.542 29.797 30.300 0.067 0.000 0.851 85 R HN 0.556 nan 8.270 nan 0.000 0.434 86 A N 0.320 123.146 122.820 0.011 0.000 1.930 86 A HA -0.132 4.231 4.320 0.071 0.000 0.217 86 A C 2.160 179.763 177.584 0.032 0.000 1.175 86 A CA 1.827 53.883 52.037 0.030 0.000 0.627 86 A CB -0.672 18.347 19.000 0.031 0.000 0.815 86 A HN 0.277 nan 8.150 nan 0.000 0.443 87 T N -0.425 114.106 114.554 -0.038 0.000 2.777 87 T HA -0.068 4.325 4.350 0.071 0.000 0.266 87 T C 1.475 176.135 174.700 -0.067 0.000 1.040 87 T CA 1.516 63.572 62.100 -0.074 0.000 1.141 87 T CB -0.387 68.336 68.868 -0.241 0.000 0.868 87 T HN 0.395 nan 8.240 nan 0.000 0.444 88 F N 1.563 121.526 119.950 0.022 0.000 2.259 88 F HA 0.177 4.746 4.527 0.071 0.000 0.298 88 F C 2.263 178.070 175.800 0.012 0.000 1.088 88 F CA 0.178 58.180 58.000 0.003 0.000 1.358 88 F CB -0.567 38.434 39.000 0.002 0.000 1.040 88 F HN 0.076 nan 8.300 nan 0.000 0.505 89 K N 0.643 121.157 120.400 0.190 0.000 2.147 89 K HA -0.122 4.241 4.320 0.071 0.000 0.205 89 K C 2.046 178.701 176.600 0.092 0.000 1.049 89 K CA 1.193 57.551 56.287 0.117 0.000 0.936 89 K CB -0.210 32.341 32.500 0.085 0.000 0.722 89 K HN 0.184 nan 8.250 nan 0.000 0.446 90 A N -0.131 122.743 122.820 0.089 0.000 2.167 90 A HA 0.142 4.505 4.320 0.071 0.000 0.214 90 A C 1.394 179.020 177.584 0.070 0.000 1.151 90 A CA 1.078 53.158 52.037 0.073 0.000 0.735 90 A CB -0.263 18.782 19.000 0.074 0.000 0.802 90 A HN 0.585 nan 8.150 nan 0.000 0.467 91 G N -2.596 106.258 108.800 0.090 0.000 2.175 91 G HA2 0.198 4.200 3.960 0.071 0.000 0.182 91 G HA3 0.198 4.200 3.960 0.071 0.000 0.182 91 G C 0.315 175.263 174.900 0.080 0.000 1.003 91 G CA 0.036 45.182 45.100 0.078 0.000 0.666 91 G HN 1.446 nan 8.290 nan 0.000 0.506 92 A N 0.395 123.276 122.820 0.102 0.000 2.440 92 A HA 0.546 4.909 4.320 0.071 0.000 0.251 92 A C 1.167 178.849 177.584 0.163 0.000 1.089 92 A CA 0.747 52.831 52.037 0.078 0.000 0.779 92 A CB 0.310 19.297 19.000 -0.021 0.000 1.022 92 A HN 0.212 nan 8.150 nan 0.000 0.492 93 D N 0.838 121.287 120.400 0.081 0.000 2.194 93 D HA 0.206 4.889 4.640 0.071 0.000 0.204 93 D C 0.772 177.136 176.300 0.106 0.000 0.964 93 D CA 1.840 55.874 54.000 0.057 0.000 0.846 93 D CB 0.275 41.094 40.800 0.033 0.000 0.962 93 D HN 0.708 nan 8.370 nan 0.000 0.490 94 A N -0.012 122.911 122.820 0.173 0.000 2.609 94 A HA 0.674 5.036 4.320 0.071 0.000 0.291 94 A C -1.525 176.158 177.584 0.165 0.000 1.096 94 A CA -0.586 51.619 52.037 0.280 0.000 0.684 94 A CB 1.927 21.125 19.000 0.329 0.000 1.282 94 A HN 0.074 nan 8.150 nan 0.000 0.412 95 I N 0.462 121.146 120.570 0.189 0.000 2.686 95 I HA 0.589 4.802 4.170 0.071 0.000 0.295 95 I C -1.474 174.646 176.117 0.006 0.000 1.114 95 I CA -1.149 60.099 61.300 -0.086 0.000 1.038 95 I CB 1.678 39.532 38.000 -0.243 0.000 1.238 95 I HN 0.616 nan 8.210 nan 0.000 0.420 96 I N 7.050 127.557 120.570 -0.104 0.000 2.353 96 I HA 0.412 4.624 4.170 0.071 0.000 0.293 96 I C -0.742 175.358 176.117 -0.028 0.000 0.992 96 I CA -0.702 60.581 61.300 -0.028 0.000 1.268 96 I CB 1.608 39.547 38.000 -0.101 0.000 1.387 96 I HN 0.179 nan 8.210 nan 0.000 0.478 97 V N 5.222 125.136 119.914 0.001 0.000 2.680 97 V HA 0.337 4.500 4.120 0.071 0.000 0.309 97 V C -0.053 176.034 176.094 -0.012 0.000 1.052 97 V CA -0.834 61.466 62.300 -0.000 0.000 0.908 97 V CB 1.872 33.706 31.823 0.018 0.000 1.001 97 V HN 0.565 nan 8.190 nan 0.000 0.431 98 H N 2.235 121.288 119.070 -0.029 0.000 2.652 98 H HA 0.254 4.855 4.556 0.075 0.000 0.349 98 H C 1.004 176.268 175.328 -0.107 0.000 1.099 98 H CA 0.859 56.869 56.048 -0.063 0.000 1.417 98 H CB 1.952 31.557 29.762 -0.263 0.000 1.457 98 H HN 0.841 nan 8.280 nan 0.000 0.568 99 G N 2.978 111.884 108.800 0.176 0.000 2.719 99 G HA2 -0.155 3.848 3.960 0.071 0.000 0.211 99 G HA3 -0.155 3.848 3.960 0.071 0.000 0.211 99 G C 1.375 176.336 174.900 0.102 0.000 1.140 99 G CA -0.013 45.155 45.100 0.113 0.000 0.790 99 G HN 0.620 nan 8.290 nan 0.000 0.529 100 F N 2.102 122.126 119.950 0.123 0.000 2.250 100 F HA 0.117 4.685 4.527 0.069 0.000 0.301 100 F C -0.477 175.334 175.800 0.019 0.000 1.077 100 F CA 0.212 58.241 58.000 0.049 0.000 1.348 100 F CB -1.530 37.471 39.000 0.003 0.000 1.040 100 F HN 0.028 nan 8.300 nan 0.000 0.509 101 P HA 0.244 nan 4.420 nan 0.000 0.242 101 P C 0.361 177.637 177.300 -0.039 0.000 1.197 101 P CA 1.229 64.220 63.100 -0.181 0.000 0.765 101 P CB -0.090 31.411 31.700 -0.331 0.000 0.936 102 G N -1.332 107.466 108.800 -0.005 0.000 2.497 102 G HA2 0.081 4.084 3.960 0.071 0.000 0.686 102 G HA3 0.081 4.084 3.960 0.071 0.000 0.686 102 G C 0.707 175.615 174.900 0.014 0.000 1.288 102 G CA -0.479 44.633 45.100 0.020 0.000 0.899 102 G HN 0.071 nan 8.290 nan 0.000 0.608 103 A N -0.129 122.705 122.820 0.024 0.000 1.902 103 A HA 0.047 4.410 4.320 0.071 0.000 0.217 103 A C 2.200 179.792 177.584 0.014 0.000 1.181 103 A CA 2.696 54.746 52.037 0.023 0.000 0.623 103 A CB -0.636 18.380 19.000 0.026 0.000 0.818 103 A HN 1.475 nan 8.150 nan 0.000 0.443 104 D N -0.128 120.278 120.400 0.010 0.000 2.144 104 D HA -0.106 4.577 4.640 0.071 0.000 0.199 104 D C 1.820 178.122 176.300 0.002 0.000 0.984 104 D CA 1.702 55.706 54.000 0.007 0.000 0.834 104 D CB -0.947 39.857 40.800 0.006 0.000 0.955 104 D HN 0.303 nan 8.370 nan 0.000 0.465 105 S N -0.357 115.340 115.700 -0.006 0.000 2.383 105 S HA -0.058 4.454 4.470 0.071 0.000 0.227 105 S C 2.206 176.801 174.600 -0.008 0.000 1.026 105 S CA 0.802 58.993 58.200 -0.015 0.000 0.981 105 S CB -0.177 62.997 63.200 -0.043 0.000 0.818 105 S HN 0.204 nan 8.310 nan 0.000 0.472 106 V N 1.648 121.560 119.914 -0.003 0.000 2.379 106 V HA -0.082 4.081 4.120 0.071 0.000 0.245 106 V C 2.434 178.534 176.094 0.011 0.000 1.044 106 V CA 1.569 63.871 62.300 0.005 0.000 1.036 106 V CB -0.569 31.260 31.823 0.010 0.000 0.664 106 V HN 0.370 nan 8.190 nan 0.000 0.453 107 R N 0.436 120.943 120.500 0.011 0.000 2.105 107 R HA -0.186 4.197 4.340 0.071 0.000 0.239 107 R C 2.272 178.584 176.300 0.019 0.000 1.135 107 R CA 1.661 57.769 56.100 0.014 0.000 0.967 107 R CB -0.425 29.883 30.300 0.013 0.000 0.861 107 R HN 0.490 nan 8.270 nan 0.000 0.442 108 A N 0.256 123.087 122.820 0.018 0.000 1.908 108 A HA -0.195 4.168 4.320 0.071 0.000 0.218 108 A C 2.436 180.044 177.584 0.040 0.000 1.181 108 A CA 1.660 53.712 52.037 0.024 0.000 0.627 108 A CB -0.836 18.174 19.000 0.017 0.000 0.818 108 A HN 0.596 nan 8.150 nan 0.000 0.445 109 C N -0.878 118.447 119.300 0.041 0.000 2.446 109 C HA 0.022 4.525 4.460 0.071 0.000 0.277 109 C C 2.611 177.658 174.990 0.094 0.000 1.275 109 C CA 0.810 59.869 59.018 0.069 0.000 1.727 109 C CB -1.500 26.271 27.740 0.052 0.000 2.010 109 C HN 0.623 nan 8.230 nan 0.000 0.486 110 L N 1.395 122.650 121.223 0.053 0.000 2.046 110 L HA -0.163 4.219 4.340 0.071 0.000 0.208 110 L C 2.381 179.272 176.870 0.036 0.000 1.077 110 L CA 1.357 56.218 54.840 0.035 0.000 0.747 110 L CB -0.770 41.293 42.059 0.007 0.000 0.896 110 L HN 0.434 nan 8.230 nan 0.000 0.432 111 N N -0.179 118.543 118.700 0.038 0.000 2.120 111 N HA -0.144 4.638 4.740 0.071 0.000 0.188 111 N C 1.892 177.431 175.510 0.048 0.000 1.024 111 N CA 1.309 54.379 53.050 0.032 0.000 0.852 111 N CB -0.484 38.020 38.487 0.029 0.000 1.003 111 N HN 0.133 nan 8.380 nan 0.000 0.424 112 V N 1.692 121.660 119.914 0.090 0.000 2.358 112 V HA -0.159 4.004 4.120 0.071 0.000 0.246 112 V C 2.471 178.650 176.094 0.141 0.000 1.047 112 V CA 1.707 64.090 62.300 0.139 0.000 1.035 112 V CB -0.995 30.947 31.823 0.199 0.000 0.658 112 V HN 0.283 nan 8.190 nan 0.000 0.452 113 A N 0.065 122.981 122.820 0.160 0.000 1.908 113 A HA -0.275 4.088 4.320 0.071 0.000 0.218 113 A C 2.197 179.698 177.584 -0.138 0.000 1.181 113 A CA 2.179 54.180 52.037 -0.061 0.000 0.627 113 A CB -0.500 18.513 19.000 0.021 0.000 0.818 113 A HN 0.570 nan 8.150 nan 0.000 0.445 114 E N 0.797 120.964 120.200 -0.055 0.000 2.051 114 E HA -0.222 4.170 4.350 0.071 0.000 0.192 114 E C 1.985 178.550 176.600 -0.058 0.000 0.991 114 E CA 1.861 58.226 56.400 -0.059 0.000 0.799 114 E CB -0.396 29.286 29.700 -0.030 0.000 0.748 114 E HN 0.817 nan 8.360 nan 0.000 0.449 115 E N -0.474 119.707 120.200 -0.031 0.000 2.208 115 E HA -0.146 4.247 4.350 0.071 0.000 0.193 115 E C 1.721 178.297 176.600 -0.039 0.000 0.988 115 E CA 1.086 57.472 56.400 -0.023 0.000 0.828 115 E CB -0.243 29.460 29.700 0.004 0.000 0.763 115 E HN 0.327 nan 8.360 nan 0.000 0.478 116 M N 0.238 119.795 119.600 -0.072 0.000 2.428 116 M HA 0.234 4.757 4.480 0.071 0.000 0.239 116 M C 0.868 177.051 176.300 -0.195 0.000 1.121 116 M CA 0.554 55.789 55.300 -0.108 0.000 1.019 116 M CB 0.984 33.538 32.600 -0.076 0.000 1.485 116 M HN 0.340 nan 8.290 nan 0.000 0.484 117 G N 2.180 110.864 108.800 -0.193 0.000 2.221 117 G HA2 -0.210 3.792 3.960 0.071 0.000 0.265 117 G HA3 -0.210 3.792 3.960 0.071 0.000 0.265 117 G C -0.071 174.664 174.900 -0.276 0.000 1.041 117 G CA 0.042 45.029 45.100 -0.189 0.000 0.807 117 G HN 0.349 nan 8.290 nan 0.000 0.502 118 R N -0.766 119.466 120.500 -0.447 0.000 3.076 118 R HA 0.753 5.136 4.340 0.071 0.000 0.239 118 R C -0.202 175.888 176.300 -0.351 0.000 1.392 118 R CA -0.824 54.945 56.100 -0.553 0.000 1.044 118 R CB 0.702 30.206 30.300 -1.327 0.000 1.389 118 R HN 0.288 nan 8.270 nan 0.000 0.498 119 E N 0.505 120.592 120.200 -0.187 0.000 2.277 119 E HA 0.441 4.834 4.350 0.071 0.000 0.266 119 E C -0.892 175.801 176.600 0.154 0.000 0.901 119 E CA -0.920 55.465 56.400 -0.025 0.000 0.782 119 E CB 2.843 32.542 29.700 -0.002 0.000 1.228 119 E HN 0.087 nan 8.360 nan 0.000 0.424 120 V N 2.690 122.645 119.914 0.069 0.000 2.513 120 V HA 0.415 4.578 4.120 0.071 0.000 0.299 120 V C -0.746 175.342 176.094 -0.010 0.000 1.035 120 V CA -0.575 61.793 62.300 0.114 0.000 0.889 120 V CB 0.937 32.790 31.823 0.049 0.000 0.988 120 V HN 0.499 nan 8.190 nan 0.000 0.440 121 F N 4.434 124.354 119.950 -0.051 0.000 2.444 121 F HA 0.573 5.141 4.527 0.069 0.000 0.342 121 F C -0.184 175.549 175.800 -0.111 0.000 1.121 121 F CA -0.619 57.332 58.000 -0.083 0.000 0.997 121 F CB 1.848 40.833 39.000 -0.025 0.000 1.130 121 F HN 0.302 nan 8.300 nan 0.000 0.454 122 L N 5.725 126.901 121.223 -0.079 0.000 2.257 122 L HA 0.480 4.863 4.340 0.071 0.000 0.290 122 L C -1.033 175.897 176.870 0.101 0.000 1.044 122 L CA -0.693 54.128 54.840 -0.031 0.000 0.810 122 L CB 0.864 42.842 42.059 -0.136 0.000 1.193 122 L HN 0.518 nan 8.230 nan 0.000 0.425 123 L N 5.644 126.919 121.223 0.086 0.000 2.315 123 L HA 0.386 4.769 4.340 0.071 0.000 0.283 123 L C 0.976 177.957 176.870 0.185 0.000 1.089 123 L CA 0.770 55.668 54.840 0.096 0.000 0.833 123 L CB 0.711 42.726 42.059 -0.074 0.000 1.170 123 L HN 0.944 nan 8.230 nan 0.000 0.442 124 T N 1.154 115.830 114.554 0.204 0.000 3.397 124 T HA 0.185 4.578 4.350 0.071 0.000 0.197 124 T C 0.488 175.307 174.700 0.198 0.000 0.837 124 T CA -0.070 62.154 62.100 0.207 0.000 2.001 124 T CB -0.339 68.633 68.868 0.174 0.000 1.845 124 T HN 0.577 nan 8.240 nan 0.000 0.444 125 E N 0.311 120.597 120.200 0.143 0.000 2.277 125 E HA 0.457 4.850 4.350 0.071 0.000 0.274 125 E C -0.698 175.985 176.600 0.138 0.000 1.022 125 E CA -0.507 55.968 56.400 0.124 0.000 0.853 125 E CB 0.958 30.696 29.700 0.064 0.000 1.086 125 E HN 0.416 nan 8.360 nan 0.000 0.397 126 M N 1.567 121.262 119.600 0.158 0.000 2.471 126 M HA 0.127 4.650 4.480 0.071 0.000 0.309 126 M C 1.207 177.592 176.300 0.143 0.000 1.186 126 M CA -0.346 55.079 55.300 0.208 0.000 1.008 126 M CB 1.624 34.459 32.600 0.392 0.000 1.551 126 M HN 0.654 nan 8.290 nan 0.000 0.477 127 S N -1.076 114.741 115.700 0.196 0.000 2.501 127 S HA -0.001 4.512 4.470 0.071 0.000 0.220 127 S C 0.619 175.293 174.600 0.124 0.000 0.997 127 S CA -0.061 58.215 58.200 0.127 0.000 0.919 127 S CB -0.466 62.801 63.200 0.110 0.000 0.778 127 S HN 0.769 nan 8.310 nan 0.000 0.523 128 H N 0.967 120.059 119.070 0.037 0.000 2.546 128 H HA 0.422 5.021 4.556 0.071 0.000 0.365 128 H C -2.335 173.002 175.328 0.015 0.000 1.220 128 H CA -1.879 54.185 56.048 0.028 0.000 1.386 128 H CB -0.418 29.366 29.762 0.038 0.000 1.510 128 H HN -0.086 nan 8.280 nan 0.000 0.591 129 P HA -0.114 nan 4.420 nan 0.000 0.216 129 P C 1.731 178.896 177.300 -0.225 0.000 1.153 129 P CA 2.393 65.425 63.100 -0.113 0.000 0.858 129 P CB -0.388 31.298 31.700 -0.024 0.000 0.789 130 G N -0.130 108.532 108.800 -0.229 0.000 2.479 130 G HA2 -0.232 3.770 3.960 0.071 0.000 0.220 130 G HA3 -0.232 3.770 3.960 0.071 0.000 0.220 130 G C 1.567 176.255 174.900 -0.354 0.000 1.115 130 G CA 0.730 45.715 45.100 -0.191 0.000 0.757 130 G HN 0.347 nan 8.290 nan 0.000 0.560 131 A N 0.735 123.120 122.820 -0.726 0.000 2.070 131 A HA -0.009 4.354 4.320 0.071 0.000 0.220 131 A C 2.082 179.539 177.584 -0.211 0.000 1.159 131 A CA 1.650 53.447 52.037 -0.399 0.000 0.656 131 A CB -0.261 18.519 19.000 -0.366 0.000 0.800 131 A HN 0.494 nan 8.150 nan 0.000 0.453 132 E N -0.722 119.344 120.200 -0.224 0.000 2.274 132 E HA -0.100 4.293 4.350 0.071 0.000 0.194 132 E C 1.895 178.358 176.600 -0.229 0.000 0.996 132 E CA 0.876 57.170 56.400 -0.176 0.000 0.840 132 E CB -0.215 29.394 29.700 -0.153 0.000 0.772 132 E HN 0.694 nan 8.360 nan 0.000 0.491 133 M N -0.671 118.731 119.600 -0.331 0.000 2.099 133 M HA -0.112 4.411 4.480 0.071 0.000 0.262 133 M C 1.112 176.915 176.300 -0.829 0.000 1.067 133 M CA 1.738 56.653 55.300 -0.643 0.000 1.124 133 M CB 0.063 32.162 32.600 -0.836 0.000 1.353 133 M HN 0.127 nan 8.290 nan 0.000 0.410 134 F N -2.005 117.892 119.950 -0.088 0.000 2.570 134 F HA 0.255 4.785 4.527 0.005 0.000 0.290 134 F C 1.772 177.521 175.800 -0.085 0.000 0.910 134 F CA -0.339 57.605 58.000 -0.093 0.000 1.119 134 F CB -0.295 38.622 39.000 -0.138 0.000 0.922 134 F HN -0.126 nan 8.300 nan 0.000 0.703 135 I N 0.522 121.144 120.570 0.087 0.000 2.179 135 I HA -0.298 3.915 4.170 0.071 0.000 0.242 135 I C 2.562 178.711 176.117 0.053 0.000 1.088 135 I CA 1.625 62.964 61.300 0.064 0.000 1.357 135 I CB -0.419 37.626 38.000 0.076 0.000 1.051 135 I HN 0.250 nan 8.210 nan 0.000 0.409 136 Q N 1.021 120.825 119.800 0.006 0.000 2.112 136 Q HA -0.212 4.170 4.340 0.071 0.000 0.206 136 Q C 2.184 178.188 176.000 0.007 0.000 0.987 136 Q CA 2.069 57.869 55.803 -0.005 0.000 0.858 136 Q CB -0.345 28.367 28.738 -0.043 0.000 0.905 136 Q HN 0.578 nan 8.270 nan 0.000 0.420 137 G N -0.663 108.142 108.800 0.009 0.000 2.509 137 G HA2 -0.094 3.908 3.960 0.071 0.000 0.218 137 G HA3 -0.094 3.908 3.960 0.071 0.000 0.218 137 G C 1.110 176.033 174.900 0.038 0.000 1.124 137 G CA 0.700 45.811 45.100 0.018 0.000 0.776 137 G HN 0.460 nan 8.290 nan 0.000 0.547 138 A N -0.005 122.850 122.820 0.059 0.000 2.288 138 A HA 0.705 5.067 4.320 0.071 0.000 0.216 138 A C 2.456 180.089 177.584 0.081 0.000 1.199 138 A CA 1.192 53.274 52.037 0.075 0.000 0.891 138 A CB -0.098 18.962 19.000 0.100 0.000 0.923 138 A HN 0.472 nan 8.150 nan 0.000 0.500 139 A N 1.050 123.914 122.820 0.073 0.000 1.892 139 A HA -0.246 4.117 4.320 0.071 0.000 0.218 139 A C 1.694 179.311 177.584 0.055 0.000 1.188 139 A CA 2.140 54.222 52.037 0.076 0.000 0.631 139 A CB -0.576 18.458 19.000 0.056 0.000 0.822 139 A HN 0.411 nan 8.150 nan 0.000 0.447 140 D N -0.903 119.513 120.400 0.028 0.000 2.117 140 D HA -0.146 4.537 4.640 0.071 0.000 0.197 140 D C 1.909 178.224 176.300 0.024 0.000 0.987 140 D CA 1.501 55.507 54.000 0.010 0.000 0.829 140 D CB -0.368 40.430 40.800 -0.004 0.000 0.961 140 D HN 0.733 nan 8.370 nan 0.000 0.460 141 E N 0.056 120.279 120.200 0.039 0.000 2.106 141 E HA -0.096 4.296 4.350 0.071 0.000 0.192 141 E C 2.259 178.900 176.600 0.068 0.000 0.984 141 E CA 0.351 56.779 56.400 0.047 0.000 0.806 141 E CB 0.004 29.733 29.700 0.049 0.000 0.750 141 E HN 0.235 nan 8.360 nan 0.000 0.458 142 I N 0.823 121.447 120.570 0.090 0.000 2.226 142 I HA -0.264 3.949 4.170 0.071 0.000 0.245 142 I C 2.530 178.727 176.117 0.134 0.000 1.100 142 I CA 0.999 62.372 61.300 0.122 0.000 1.374 142 I CB -0.298 37.796 38.000 0.158 0.000 1.057 142 I HN 0.166 nan 8.210 nan 0.000 0.413 143 A N 0.657 123.540 122.820 0.107 0.000 1.877 143 A HA -0.242 4.121 4.320 0.071 0.000 0.216 143 A C 2.419 180.045 177.584 0.068 0.000 1.186 143 A CA 1.698 53.787 52.037 0.087 0.000 0.620 143 A CB -0.621 18.361 19.000 -0.029 0.000 0.822 143 A HN 0.322 nan 8.150 nan 0.000 0.443 144 R N -0.891 119.633 120.500 0.040 0.000 2.096 144 R HA -0.111 4.272 4.340 0.071 0.000 0.235 144 R C 2.242 178.580 176.300 0.064 0.000 1.127 144 R CA 1.680 57.800 56.100 0.034 0.000 0.968 144 R CB -0.311 30.002 30.300 0.022 0.000 0.861 144 R HN 0.653 nan 8.270 nan 0.000 0.440 145 M N -0.407 119.240 119.600 0.079 0.000 2.117 145 M HA -0.082 4.441 4.480 0.071 0.000 0.262 145 M C 1.935 178.296 176.300 0.102 0.000 1.065 145 M CA 2.223 57.571 55.300 0.079 0.000 1.114 145 M CB -0.339 32.308 32.600 0.079 0.000 1.361 145 M HN 0.288 nan 8.290 nan 0.000 0.408 146 G N -0.142 108.754 108.800 0.161 0.000 2.440 146 G HA2 -0.180 3.823 3.960 0.071 0.000 0.218 146 G HA3 -0.180 3.823 3.960 0.071 0.000 0.218 146 G C 1.328 176.357 174.900 0.215 0.000 1.154 146 G CA 1.120 46.347 45.100 0.211 0.000 0.767 146 G HN 0.411 nan 8.290 nan 0.000 0.552 147 V N 1.229 121.271 119.914 0.213 0.000 2.343 147 V HA -0.184 3.978 4.120 0.071 0.000 0.247 147 V C 2.442 178.590 176.094 0.090 0.000 1.051 147 V CA 2.327 64.717 62.300 0.151 0.000 1.036 147 V CB -0.491 31.375 31.823 0.071 0.000 0.654 147 V HN 0.463 nan 8.190 nan 0.000 0.451 148 D N -0.147 120.296 120.400 0.070 0.000 2.178 148 D HA -0.138 4.545 4.640 0.071 0.000 0.201 148 D C 1.842 178.167 176.300 0.042 0.000 0.980 148 D CA 1.106 55.134 54.000 0.048 0.000 0.842 148 D CB -0.121 40.704 40.800 0.041 0.000 0.948 148 D HN 0.416 nan 8.370 nan 0.000 0.472 149 L N -1.227 120.025 121.223 0.049 0.000 2.554 149 L HA 0.235 4.618 4.340 0.071 0.000 0.226 149 L C 1.662 178.545 176.870 0.022 0.000 1.137 149 L CA 0.538 55.397 54.840 0.032 0.000 0.863 149 L CB -0.035 42.041 42.059 0.029 0.000 0.985 149 L HN 0.331 nan 8.230 nan 0.000 0.451 150 G N -0.126 108.695 108.800 0.035 0.000 2.141 150 G HA2 -0.237 3.766 3.960 0.071 0.000 0.231 150 G HA3 -0.237 3.766 3.960 0.071 0.000 0.231 150 G C 0.252 175.152 174.900 0.000 0.000 0.984 150 G CA -0.056 45.057 45.100 0.022 0.000 0.660 150 G HN 0.066 nan 8.290 nan 0.000 0.525 151 V N 0.597 120.505 119.914 -0.009 0.000 2.673 151 V HA 0.216 4.378 4.120 0.071 0.000 0.303 151 V C 1.458 177.486 176.094 -0.111 0.000 1.046 151 V CA 1.379 63.592 62.300 -0.145 0.000 1.126 151 V CB 1.347 32.993 31.823 -0.295 0.000 0.934 151 V HN 0.437 nan 8.190 nan 0.000 0.487 152 K N 2.359 122.640 120.400 -0.198 0.000 2.391 152 K HA 0.248 4.610 4.320 0.071 0.000 0.197 152 K C 0.041 176.575 176.600 -0.111 0.000 1.087 152 K CA -0.035 56.218 56.287 -0.056 0.000 1.012 152 K CB 0.447 32.908 32.500 -0.065 0.000 0.925 152 K HN 0.601 nan 8.250 nan 0.000 0.547 153 N N 0.609 119.014 118.700 -0.492 0.000 2.342 153 N HA 0.309 5.092 4.740 0.071 0.000 0.293 153 N C -1.236 173.876 175.510 -0.663 0.000 1.026 153 N CA -0.302 52.388 53.050 -0.600 0.000 0.857 153 N CB 1.428 39.028 38.487 -1.479 0.000 1.256 153 N HN -0.075 nan 8.380 nan 0.000 0.484 154 Y N -0.599 119.682 120.300 -0.032 0.000 2.609 154 Y HA 0.553 5.143 4.550 0.067 0.000 0.342 154 Y C -0.223 175.787 175.900 0.183 0.000 1.058 154 Y CA -1.027 57.126 58.100 0.088 0.000 1.055 154 Y CB 1.858 40.342 38.460 0.040 0.000 1.292 154 Y HN 0.069 nan 8.280 nan 0.000 0.476 155 V N 1.269 121.370 119.914 0.312 0.000 2.531 155 V HA 0.880 5.042 4.120 0.071 0.000 0.301 155 V C -0.153 176.034 176.094 0.155 0.000 1.034 155 V CA -0.580 61.841 62.300 0.202 0.000 0.865 155 V CB 1.418 33.328 31.823 0.144 0.000 0.995 155 V HN 0.928 nan 8.190 nan 0.000 0.424 156 G N 4.193 113.058 108.800 0.108 0.000 2.619 156 G HA2 0.781 4.783 3.960 0.071 0.000 0.296 156 G HA3 0.781 4.783 3.960 0.071 0.000 0.296 156 G C -3.236 171.703 174.900 0.064 0.000 1.334 156 G CA -1.642 43.505 45.100 0.079 0.000 0.934 156 G HN 0.488 nan 8.290 nan 0.000 0.476 157 P HA 0.136 nan 4.420 nan 0.000 0.282 157 P C 0.672 177.999 177.300 0.046 0.000 1.262 157 P CA 0.012 63.143 63.100 0.052 0.000 0.773 157 P CB 2.045 33.773 31.700 0.046 0.000 0.879 158 S N 2.924 118.653 115.700 0.048 0.000 2.428 158 S HA -0.090 4.423 4.470 0.071 0.000 0.230 158 S C 1.635 176.261 174.600 0.043 0.000 1.014 158 S CA 1.790 60.020 58.200 0.050 0.000 0.957 158 S CB -0.963 62.260 63.200 0.038 0.000 0.784 158 S HN 0.616 nan 8.310 nan 0.000 0.499 159 T N -0.436 114.139 114.554 0.035 0.000 3.072 159 T HA 0.140 4.532 4.350 0.071 0.000 0.266 159 T C 0.834 175.544 174.700 0.017 0.000 1.127 159 T CA 0.304 62.419 62.100 0.025 0.000 1.107 159 T CB -0.263 68.620 68.868 0.025 0.000 0.910 159 T HN 0.330 nan 8.240 nan 0.000 0.513 160 R N 1.081 121.590 120.500 0.015 0.000 2.585 160 R HA 0.273 4.655 4.340 0.071 0.000 0.278 160 R C -2.523 173.773 176.300 -0.007 0.000 1.663 160 R CA -1.774 54.325 56.100 -0.002 0.000 1.592 160 R CB 1.292 31.581 30.300 -0.018 0.000 1.200 160 R HN 0.162 nan 8.270 nan 0.000 0.611 161 P HA -0.287 nan 4.420 nan 0.000 0.217 161 P C 1.366 178.603 177.300 -0.105 0.000 1.151 161 P CA 1.321 64.454 63.100 0.057 0.000 0.849 161 P CB 0.296 32.088 31.700 0.154 0.000 0.787 162 E N -0.055 120.096 120.200 -0.083 0.000 2.077 162 E HA -0.215 4.178 4.350 0.071 0.000 0.193 162 E C 1.818 178.309 176.600 -0.181 0.000 0.989 162 E CA 1.315 57.635 56.400 -0.133 0.000 0.800 162 E CB -0.786 28.872 29.700 -0.070 0.000 0.746 162 E HN 0.180 nan 8.360 nan 0.000 0.452 163 R N 0.355 120.778 120.500 -0.129 0.000 2.090 163 R HA 0.036 4.418 4.340 0.071 0.000 0.228 163 R C 2.537 178.743 176.300 -0.155 0.000 1.110 163 R CA 0.651 56.682 56.100 -0.116 0.000 0.973 163 R CB -1.026 29.235 30.300 -0.064 0.000 0.869 163 R HN 0.247 nan 8.270 nan 0.000 0.440 164 L N 1.008 122.130 121.223 -0.168 0.000 2.083 164 L HA -0.098 4.285 4.340 0.071 0.000 0.209 164 L C 2.396 179.037 176.870 -0.382 0.000 1.083 164 L CA 1.724 56.462 54.840 -0.170 0.000 0.752 164 L CB -0.702 41.329 42.059 -0.046 0.000 0.899 164 L HN 0.092 nan 8.230 nan 0.000 0.433 165 S N -0.888 114.357 115.700 -0.757 0.000 2.368 165 S HA -0.241 4.271 4.470 0.071 0.000 0.225 165 S C 2.278 176.608 174.600 -0.450 0.000 1.030 165 S CA 1.342 58.895 58.200 -1.079 0.000 0.999 165 S CB -0.316 62.154 63.200 -1.216 0.000 0.844 165 S HN 0.487 nan 8.310 nan 0.000 0.459 166 R N 0.740 121.058 120.500 -0.303 0.000 2.075 166 R HA 0.100 4.483 4.340 0.071 0.000 0.232 166 R C 2.016 178.225 176.300 -0.151 0.000 1.126 166 R CA 1.257 57.249 56.100 -0.179 0.000 0.963 166 R CB -1.045 29.177 30.300 -0.131 0.000 0.858 166 R HN 0.372 nan 8.270 nan 0.000 0.435 167 L N 0.781 121.912 121.223 -0.153 0.000 2.042 167 L HA -0.100 4.283 4.340 0.071 0.000 0.210 167 L C 2.391 179.163 176.870 -0.163 0.000 1.076 167 L CA 1.823 56.580 54.840 -0.138 0.000 0.749 167 L CB -1.304 40.695 42.059 -0.101 0.000 0.893 167 L HN 0.210 nan 8.230 nan 0.000 0.432 168 R N 0.610 121.027 120.500 -0.139 0.000 2.091 168 R HA -0.166 4.217 4.340 0.071 0.000 0.238 168 R C 2.083 178.332 176.300 -0.085 0.000 1.136 168 R CA 1.600 57.648 56.100 -0.088 0.000 0.959 168 R CB -0.378 29.924 30.300 0.004 0.000 0.856 168 R HN 0.491 nan 8.270 nan 0.000 0.437 169 E N -0.072 120.073 120.200 -0.091 0.000 2.051 169 E HA -0.171 4.221 4.350 0.071 0.000 0.192 169 E C 2.107 178.660 176.600 -0.079 0.000 0.991 169 E CA 1.685 58.044 56.400 -0.067 0.000 0.799 169 E CB -0.250 29.410 29.700 -0.067 0.000 0.748 169 E HN 0.374 nan 8.360 nan 0.000 0.449 170 I N 1.620 122.127 120.570 -0.105 0.000 2.163 170 I HA -0.257 3.956 4.170 0.071 0.000 0.243 170 I C 2.661 178.693 176.117 -0.143 0.000 1.085 170 I CA 1.192 62.426 61.300 -0.109 0.000 1.347 170 I CB -0.419 37.512 38.000 -0.115 0.000 1.044 170 I HN 0.205 nan 8.210 nan 0.000 0.408 171 I N -1.133 119.297 120.570 -0.233 0.000 3.059 171 I HA 0.308 4.521 4.170 0.071 0.000 0.270 171 I C 1.045 177.085 176.117 -0.128 0.000 1.238 171 I CA 0.439 61.559 61.300 -0.300 0.000 1.478 171 I CB -0.781 36.801 38.000 -0.696 0.000 1.097 171 I HN 0.251 nan 8.210 nan 0.000 0.455 172 G N 1.618 110.369 108.800 -0.082 0.000 2.730 172 G HA2 -0.198 3.804 3.960 0.071 0.000 0.686 172 G HA3 -0.198 3.804 3.960 0.071 0.000 0.686 172 G C 0.043 174.943 174.900 -0.000 0.000 1.343 172 G CA -0.075 45.010 45.100 -0.026 0.000 0.826 172 G HN 0.273 nan 8.290 nan 0.000 0.582 173 Q N -0.174 119.638 119.800 0.019 0.000 2.224 173 Q HA -0.055 4.327 4.340 0.071 0.000 0.203 173 Q C 1.917 177.951 176.000 0.057 0.000 0.970 173 Q CA 1.874 57.700 55.803 0.039 0.000 0.865 173 Q CB -0.058 28.701 28.738 0.036 0.000 0.922 173 Q HN 0.679 nan 8.270 nan 0.000 0.445 174 D N 0.403 120.835 120.400 0.054 0.000 2.234 174 D HA -0.003 4.680 4.640 0.071 0.000 0.205 174 D C 0.377 176.740 176.300 0.105 0.000 0.962 174 D CA 0.328 54.369 54.000 0.069 0.000 0.855 174 D CB 0.127 40.957 40.800 0.050 0.000 0.951 174 D HN -0.025 nan 8.370 nan 0.000 0.500 175 S N 0.090 115.858 115.700 0.113 0.000 2.593 175 S HA 0.162 4.675 4.470 0.071 0.000 0.269 175 S C -0.114 174.633 174.600 0.245 0.000 1.334 175 S CA -0.499 57.813 58.200 0.188 0.000 1.015 175 S CB 0.628 63.946 63.200 0.197 0.000 0.912 175 S HN 0.057 nan 8.310 nan 0.000 0.541 176 F N 2.291 122.297 119.950 0.093 0.000 2.408 176 F HA 0.621 5.191 4.527 0.071 0.000 0.344 176 F C -0.666 175.229 175.800 0.159 0.000 1.112 176 F CA -1.154 56.894 58.000 0.080 0.000 1.096 176 F CB 0.848 39.848 39.000 -0.000 0.000 1.129 176 F HN 0.313 nan 8.300 nan 0.000 0.486 177 L N 8.549 129.582 121.223 -0.317 0.000 2.406 177 L HA 0.613 4.996 4.340 0.071 0.000 0.272 177 L C -1.135 175.570 176.870 -0.275 0.000 0.980 177 L CA -0.664 54.094 54.840 -0.137 0.000 0.831 177 L CB 1.379 43.420 42.059 -0.030 0.000 1.253 177 L HN 0.557 nan 8.230 nan 0.000 0.406 178 I N 0.969 121.496 120.570 -0.071 0.000 2.693 178 I HA 0.839 5.052 4.170 0.071 0.000 0.303 178 I C -0.633 175.490 176.117 0.010 0.000 1.025 178 I CA -0.548 60.713 61.300 -0.065 0.000 1.086 178 I CB 2.170 40.167 38.000 -0.004 0.000 1.268 178 I HN 0.620 nan 8.210 nan 0.000 0.440 179 S N 5.648 121.348 115.700 0.000 0.000 2.677 179 S HA 0.667 5.179 4.470 0.071 0.000 0.283 179 S C -2.892 171.720 174.600 0.020 0.000 1.159 179 S CA -1.088 57.127 58.200 0.024 0.000 1.001 179 S CB 1.941 65.162 63.200 0.035 0.000 1.032 179 S HN 0.665 nan 8.310 nan 0.000 0.487 180 P HA 0.632 nan 4.420 nan 0.000 0.287 180 P C 0.480 177.801 177.300 0.034 0.000 1.279 180 P CA -0.085 63.031 63.100 0.026 0.000 0.867 180 P CB 1.569 33.285 31.700 0.028 0.000 1.127 181 G N -0.351 108.465 108.800 0.027 0.000 2.229 181 G HA2 -0.026 3.977 3.960 0.071 0.000 0.189 181 G HA3 -0.026 3.977 3.960 0.071 0.000 0.189 181 G C 0.215 175.124 174.900 0.015 0.000 1.000 181 G CA 0.093 45.210 45.100 0.029 0.000 0.663 181 G HN 0.801 nan 8.290 nan 0.000 0.493 182 A N 0.163 122.988 122.820 0.007 0.000 2.388 182 A HA 0.835 5.197 4.320 0.071 0.000 0.257 182 A C 1.688 179.262 177.584 -0.018 0.000 1.095 182 A CA 1.848 53.884 52.037 -0.003 0.000 0.791 182 A CB 0.401 19.398 19.000 -0.005 0.000 1.029 182 A HN 2.371 nan 8.150 nan 0.000 0.489 183 G N 1.130 109.917 108.800 -0.022 0.000 2.833 183 G HA2 0.040 4.043 3.960 0.071 0.000 0.260 183 G HA3 0.040 4.043 3.960 0.071 0.000 0.260 183 G C 1.499 176.378 174.900 -0.036 0.000 1.412 183 G CA 1.348 46.426 45.100 -0.036 0.000 0.986 183 G HN 2.010 nan 8.290 nan 0.000 0.556 184 A N -0.238 122.552 122.820 -0.050 0.000 1.917 184 A HA -0.080 4.283 4.320 0.071 0.000 0.219 184 A C 2.232 179.804 177.584 -0.020 0.000 1.182 184 A CA 2.679 54.688 52.037 -0.046 0.000 0.633 184 A CB -0.584 18.374 19.000 -0.069 0.000 0.819 184 A HN 0.786 nan 8.150 nan 0.000 0.448 185 Q N -2.219 117.576 119.800 -0.008 0.000 2.451 185 Q HA 0.268 4.651 4.340 0.071 0.000 0.206 185 Q C 1.234 177.239 176.000 0.008 0.000 0.947 185 Q CA 0.443 56.252 55.803 0.009 0.000 0.937 185 Q CB 0.197 28.950 28.738 0.026 0.000 1.025 185 Q HN 0.921 nan 8.270 nan 0.000 0.511 186 G N 0.079 108.879 108.800 -0.000 0.000 2.218 186 G HA2 -0.209 3.794 3.960 0.071 0.000 0.216 186 G HA3 -0.209 3.794 3.960 0.071 0.000 0.216 186 G C 0.408 175.310 174.900 0.003 0.000 0.994 186 G CA -0.456 44.645 45.100 0.000 0.000 0.637 186 G HN 0.516 nan 8.290 nan 0.000 0.505 187 G N -0.018 108.787 108.800 0.007 0.000 2.544 187 G HA2 0.445 4.448 3.960 0.071 0.000 0.242 187 G HA3 0.445 4.448 3.960 0.071 0.000 0.242 187 G C -0.512 174.391 174.900 0.005 0.000 1.247 187 G CA 0.641 45.749 45.100 0.013 0.000 0.840 187 G HN 0.426 nan 8.290 nan 0.000 0.578 188 D N 1.216 121.622 120.400 0.009 0.000 2.280 188 D HA 0.407 5.089 4.640 0.071 0.000 0.236 188 D C -1.395 174.902 176.300 -0.003 0.000 1.082 188 D CA -1.824 52.176 54.000 -0.000 0.000 0.834 188 D CB 2.138 42.939 40.800 0.001 0.000 1.100 188 D HN 0.000 nan 8.370 nan 0.000 0.486 189 P HA -0.085 nan 4.420 nan 0.000 0.214 189 P C 1.337 178.621 177.300 -0.027 0.000 1.163 189 P CA 1.370 64.460 63.100 -0.018 0.000 0.889 189 P CB 0.120 31.805 31.700 -0.024 0.000 0.790 190 G N 0.039 108.820 108.800 -0.032 0.000 2.459 190 G HA2 -0.257 3.746 3.960 0.071 0.000 0.217 190 G HA3 -0.257 3.746 3.960 0.071 0.000 0.217 190 G C 1.493 176.351 174.900 -0.071 0.000 1.183 190 G CA 0.772 45.843 45.100 -0.048 0.000 0.776 190 G HN 0.201 nan 8.290 nan 0.000 0.552 191 E N 0.436 120.605 120.200 -0.051 0.000 2.110 191 E HA -0.090 4.303 4.350 0.071 0.000 0.193 191 E C 2.769 179.332 176.600 -0.062 0.000 0.988 191 E CA 1.384 57.748 56.400 -0.059 0.000 0.804 191 E CB -0.873 28.831 29.700 0.007 0.000 0.745 191 E HN 0.360 nan 8.360 nan 0.000 0.458 192 T N 1.764 116.316 114.554 -0.003 0.000 2.788 192 T HA -0.058 4.335 4.350 0.071 0.000 0.268 192 T C 1.932 176.623 174.700 -0.014 0.000 1.044 192 T CA 0.639 62.768 62.100 0.048 0.000 1.139 192 T CB -0.149 68.743 68.868 0.041 0.000 0.867 192 T HN 0.108 nan 8.240 nan 0.000 0.454 193 L N 0.604 121.785 121.223 -0.071 0.000 2.622 193 L HA 0.079 4.462 4.340 0.071 0.000 0.233 193 L C 2.504 179.263 176.870 -0.185 0.000 1.156 193 L CA 0.533 55.319 54.840 -0.090 0.000 0.866 193 L CB -0.356 41.664 42.059 -0.065 0.000 0.980 193 L HN 0.172 nan 8.230 nan 0.000 0.448 194 R N -0.876 119.400 120.500 -0.374 0.000 2.189 194 R HA -0.039 4.343 4.340 0.071 0.000 0.218 194 R C 1.351 177.214 176.300 -0.728 0.000 1.074 194 R CA 1.146 56.856 56.100 -0.650 0.000 0.991 194 R CB 0.076 29.740 30.300 -1.060 0.000 0.883 194 R HN 0.285 nan 8.270 nan 0.000 0.457 195 F N -0.807 119.130 119.950 -0.022 0.000 2.619 195 F HA 0.368 4.941 4.527 0.076 0.000 0.281 195 F C 0.917 176.692 175.800 -0.042 0.000 1.065 195 F CA -0.677 57.306 58.000 -0.028 0.000 1.304 195 F CB -0.236 38.747 39.000 -0.027 0.000 1.059 195 F HN -0.192 nan 8.300 nan 0.000 0.648 196 A N 0.641 123.523 122.820 0.104 0.000 2.316 196 A HA 0.289 4.651 4.320 0.071 0.000 0.284 196 A C 0.853 178.400 177.584 -0.061 0.000 1.115 196 A CA -0.327 51.713 52.037 0.005 0.000 0.812 196 A CB 0.205 19.207 19.000 0.004 0.000 1.064 196 A HN 0.242 nan 8.150 nan 0.000 0.489 197 D N 0.463 120.764 120.400 -0.165 0.000 2.183 197 D HA 0.170 4.853 4.640 0.071 0.000 0.203 197 D C 0.695 176.935 176.300 -0.101 0.000 0.969 197 D CA 1.902 55.808 54.000 -0.157 0.000 0.842 197 D CB 0.257 40.832 40.800 -0.376 0.000 0.957 197 D HN 0.684 nan 8.370 nan 0.000 0.484 198 A N 0.404 123.135 122.820 -0.148 0.000 2.594 198 A HA 0.583 4.945 4.320 0.071 0.000 0.295 198 A C -0.845 176.716 177.584 -0.038 0.000 1.071 198 A CA -0.796 51.214 52.037 -0.045 0.000 0.685 198 A CB 1.253 20.266 19.000 0.022 0.000 1.285 198 A HN 0.108 nan 8.150 nan 0.000 0.405 199 I N -0.707 119.858 120.570 -0.009 0.000 2.460 199 I HA 0.723 4.936 4.170 0.071 0.000 0.298 199 I C -0.786 175.331 176.117 0.001 0.000 0.989 199 I CA -0.797 60.501 61.300 -0.005 0.000 1.173 199 I CB 1.476 39.474 38.000 -0.003 0.000 1.338 199 I HN 0.469 nan 8.210 nan 0.000 0.456 200 I N 5.603 126.172 120.570 -0.000 0.000 2.331 200 I HA 0.439 4.652 4.170 0.071 0.000 0.292 200 I C -0.613 175.507 176.117 0.005 0.000 0.998 200 I CA -0.753 60.548 61.300 0.001 0.000 1.267 200 I CB 1.785 39.781 38.000 -0.007 0.000 1.386 200 I HN 0.359 nan 8.210 nan 0.000 0.476 201 V N 5.574 125.494 119.914 0.010 0.000 2.577 201 V HA 0.554 4.717 4.120 0.071 0.000 0.303 201 V C 0.453 176.559 176.094 0.020 0.000 1.042 201 V CA -0.334 61.965 62.300 -0.001 0.000 0.872 201 V CB 1.377 33.190 31.823 -0.017 0.000 0.998 201 V HN 0.962 nan 8.190 nan 0.000 0.423 202 G N 3.049 111.843 108.800 -0.009 0.000 2.508 202 G HA2 0.127 4.130 3.960 0.071 0.000 0.217 202 G HA3 0.127 4.130 3.960 0.071 0.000 0.217 202 G C 1.077 175.687 174.900 -0.483 0.000 2.004 202 G CA -0.129 44.982 45.100 0.018 0.000 0.750 202 G HN 0.540 nan 8.290 nan 0.000 0.730 203 R N 0.624 120.671 120.500 -0.755 0.000 2.119 203 R HA -0.091 4.292 4.340 0.071 0.000 0.246 203 R C 2.834 178.839 176.300 -0.492 0.000 1.146 203 R CA 1.703 57.239 56.100 -0.941 0.000 0.962 203 R CB -0.470 29.541 30.300 -0.482 0.000 0.863 203 R HN 0.300 nan 8.270 nan 0.000 0.442 204 S N 0.271 115.807 115.700 -0.275 0.000 2.420 204 S HA -0.118 4.395 4.470 0.071 0.000 0.237 204 S C 1.775 176.290 174.600 -0.142 0.000 1.023 204 S CA 1.091 59.193 58.200 -0.163 0.000 0.991 204 S CB -0.091 63.044 63.200 -0.108 0.000 0.792 204 S HN 0.261 nan 8.310 nan 0.000 0.488 205 I N -0.362 120.115 120.570 -0.155 0.000 2.900 205 I HA -0.004 4.208 4.170 0.071 0.000 0.251 205 I C 2.061 178.172 176.117 -0.009 0.000 1.102 205 I CA 0.460 61.721 61.300 -0.066 0.000 1.457 205 I CB -0.373 37.620 38.000 -0.011 0.000 1.285 205 I HN 0.354 nan 8.210 nan 0.000 0.459 206 Y N 0.972 121.273 120.300 0.001 0.000 2.574 206 Y HA 0.108 4.700 4.550 0.070 0.000 0.294 206 Y C 1.643 177.550 175.900 0.011 0.000 1.142 206 Y CA 0.797 58.903 58.100 0.010 0.000 1.314 206 Y CB -0.870 37.603 38.460 0.021 0.000 0.991 206 Y HN 0.074 nan 8.280 nan 0.000 0.555 207 L N 0.402 121.607 121.223 -0.029 0.000 2.640 207 L HA 0.466 4.848 4.340 0.071 0.000 0.230 207 L C 1.281 178.151 176.870 0.001 0.000 1.123 207 L CA -0.164 54.688 54.840 0.020 0.000 0.900 207 L CB -0.222 41.792 42.059 -0.075 0.000 1.146 207 L HN 0.267 nan 8.230 nan 0.000 0.484 208 A N -0.016 122.796 122.820 -0.014 0.000 2.386 208 A HA 0.047 4.409 4.320 0.071 0.000 0.248 208 A C 0.757 178.347 177.584 0.010 0.000 1.082 208 A CA -0.266 51.764 52.037 -0.013 0.000 0.789 208 A CB 0.286 19.270 19.000 -0.026 0.000 1.025 208 A HN 0.140 nan 8.150 nan 0.000 0.490 209 D N 0.128 120.531 120.400 0.005 0.000 2.178 209 D HA -0.087 4.595 4.640 0.071 0.000 0.201 209 D C 0.169 176.478 176.300 0.016 0.000 0.980 209 D CA 1.549 55.556 54.000 0.012 0.000 0.842 209 D CB 0.120 40.924 40.800 0.007 0.000 0.948 209 D HN 0.505 nan 8.370 nan 0.000 0.472 210 N N -0.575 118.131 118.700 0.009 0.000 2.716 210 N HA 0.144 4.927 4.740 0.071 0.000 0.253 210 N C -2.265 173.250 175.510 0.008 0.000 1.170 210 N CA -1.761 51.297 53.050 0.013 0.000 0.807 210 N CB 1.774 40.266 38.487 0.009 0.000 1.183 210 N HN -0.273 nan 8.380 nan 0.000 0.524 211 P HA -0.128 nan 4.420 nan 0.000 0.216 211 P C 1.020 178.322 177.300 0.003 0.000 1.153 211 P CA 1.475 64.587 63.100 0.019 0.000 0.858 211 P CB 0.378 32.108 31.700 0.049 0.000 0.789 212 A N -0.191 122.652 122.820 0.038 0.000 1.902 212 A HA -0.126 4.237 4.320 0.071 0.000 0.217 212 A C 2.320 179.866 177.584 -0.064 0.000 1.181 212 A CA 2.133 54.217 52.037 0.079 0.000 0.623 212 A CB -1.588 17.522 19.000 0.183 0.000 0.818 212 A HN 0.206 nan 8.150 nan 0.000 0.443 213 A N -0.303 122.495 122.820 -0.038 0.000 1.930 213 A HA 0.220 4.582 4.320 0.071 0.000 0.217 213 A C 2.465 179.976 177.584 -0.121 0.000 1.175 213 A CA 1.890 53.883 52.037 -0.072 0.000 0.627 213 A CB -0.882 18.100 19.000 -0.029 0.000 0.815 213 A HN 0.988 nan 8.150 nan 0.000 0.443 214 A N -0.004 122.757 122.820 -0.100 0.000 1.873 214 A HA 0.179 4.541 4.320 0.071 0.000 0.215 214 A C 2.516 180.007 177.584 -0.155 0.000 1.186 214 A CA 2.036 54.011 52.037 -0.103 0.000 0.616 214 A CB -1.046 17.911 19.000 -0.072 0.000 0.823 214 A HN 1.012 nan 8.150 nan 0.000 0.442 215 A N -0.124 122.573 122.820 -0.206 0.000 1.902 215 A HA 0.157 4.519 4.320 0.071 0.000 0.217 215 A C 2.512 179.820 177.584 -0.460 0.000 1.181 215 A CA 2.146 54.014 52.037 -0.283 0.000 0.623 215 A CB -1.053 17.788 19.000 -0.265 0.000 0.818 215 A HN 1.079 nan 8.150 nan 0.000 0.443 216 A N -0.507 121.899 122.820 -0.689 0.000 1.933 216 A HA 0.113 4.475 4.320 0.071 0.000 0.218 216 A C 2.392 179.818 177.584 -0.264 0.000 1.175 216 A CA 1.943 53.606 52.037 -0.624 0.000 0.628 216 A CB -1.344 17.360 19.000 -0.494 0.000 0.814 216 A HN 0.726 nan 8.150 nan 0.000 0.444 217 G N -0.018 108.665 108.800 -0.195 0.000 2.418 217 G HA2 -0.171 3.831 3.960 0.071 0.000 0.217 217 G HA3 -0.171 3.831 3.960 0.071 0.000 0.217 217 G C 1.524 176.365 174.900 -0.098 0.000 1.158 217 G CA 1.093 46.124 45.100 -0.114 0.000 0.771 217 G HN 0.478 nan 8.290 nan 0.000 0.545 218 I N 0.537 121.039 120.570 -0.112 0.000 2.226 218 I HA -0.130 4.083 4.170 0.071 0.000 0.245 218 I C 2.636 178.711 176.117 -0.070 0.000 1.100 218 I CA 0.835 62.086 61.300 -0.082 0.000 1.374 218 I CB -0.174 37.778 38.000 -0.080 0.000 1.057 218 I HN 0.142 nan 8.210 nan 0.000 0.413 219 I N 0.471 120.987 120.570 -0.091 0.000 2.286 219 I HA -0.272 3.941 4.170 0.071 0.000 0.248 219 I C 2.550 178.646 176.117 -0.034 0.000 1.115 219 I CA 1.231 62.500 61.300 -0.052 0.000 1.392 219 I CB -0.298 37.673 38.000 -0.047 0.000 1.065 219 I HN 0.231 nan 8.210 nan 0.000 0.418 220 E N 1.254 121.426 120.200 -0.048 0.000 2.110 220 E HA -0.206 4.187 4.350 0.071 0.000 0.193 220 E C 2.197 178.782 176.600 -0.026 0.000 0.988 220 E CA 1.709 58.092 56.400 -0.029 0.000 0.804 220 E CB -0.117 29.562 29.700 -0.034 0.000 0.745 220 E HN 0.478 nan 8.360 nan 0.000 0.458 221 S N 0.005 115.685 115.700 -0.033 0.000 2.474 221 S HA -0.111 4.402 4.470 0.071 0.000 0.235 221 S C 1.667 176.251 174.600 -0.026 0.000 0.997 221 S CA 0.890 59.073 58.200 -0.029 0.000 0.949 221 S CB -0.608 62.573 63.200 -0.033 0.000 0.766 221 S HN 0.529 nan 8.310 nan 0.000 0.517 222 I N -2.973 117.582 120.570 -0.024 0.000 3.947 222 I HA 0.469 4.681 4.170 0.071 0.000 0.327 222 I C 1.419 177.528 176.117 -0.013 0.000 1.519 222 I CA -0.629 60.658 61.300 -0.021 0.000 1.122 222 I CB 0.174 38.161 38.000 -0.022 0.000 1.146 222 I HN 0.000 nan 8.210 nan 0.000 0.442 223 K N 1.892 122.287 120.400 -0.009 0.000 2.089 223 K HA -0.222 4.140 4.320 0.071 0.000 0.210 223 K C 1.061 177.660 176.600 -0.001 0.000 1.048 223 K CA 2.433 58.720 56.287 -0.000 0.000 0.926 223 K CB 0.006 32.507 32.500 0.001 0.000 0.714 223 K HN 0.368 nan 8.250 nan 0.000 0.448 224 D N 0.401 120.797 120.400 -0.007 0.000 2.371 224 D HA 0.003 4.686 4.640 0.071 0.000 0.221 224 D C 0.606 176.900 176.300 -0.011 0.000 0.986 224 D CA 0.623 54.618 54.000 -0.009 0.000 0.899 224 D CB 0.089 40.881 40.800 -0.013 0.000 0.902 224 D HN 0.212 nan 8.370 nan 0.000 0.530 225 L N 0.000 121.215 121.223 -0.013 0.000 2.949 225 L HA 0.000 4.383 4.340 0.071 0.000 0.249 225 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 225 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502