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 2vfe_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARKYFVAANW KCNGTLESIK SLTNSFNNLD FDPSKLDVVV FPVSVHYDHT DATA SEQUENCE RKLLQSKFST GIQNVSKFGN GSYTGEVSAE IAKDLNIEYV IIGHSERRKY DATA SEQUENCE FHETDEDVRE KLQASLKNNL KAVVCFGESL EQREQNKTIE VITKQVKAFV DATA SEQUENCE DLIDNFDNVI LVYEPLWAIG TGKTATPEQA QLVHKEIRKI VKDTCGEKQA DATA SEQUENCE NQIRILYGGS VNTENCSSLI QQEDIDGFLV GNASLKESFV DIIKSAM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.542 177.584 -0.070 0.000 1.274 2 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 2 A CB 0.000 18.944 19.000 -0.093 0.000 0.831 3 R N 1.190 121.637 120.500 -0.088 0.000 2.347 3 R HA 0.246 4.594 4.340 0.014 0.000 0.304 3 R C 0.054 176.265 176.300 -0.148 0.000 1.072 3 R CA -0.298 55.763 56.100 -0.064 0.000 0.980 3 R CB 0.889 31.184 30.300 -0.009 0.000 0.986 3 R HN 0.630 nan 8.270 nan 0.000 0.448 4 K N 3.932 124.305 120.400 -0.044 0.000 2.412 4 K HA 0.017 4.345 4.320 0.014 0.000 0.284 4 K C -0.634 176.014 176.600 0.080 0.000 1.046 4 K CA 0.050 56.325 56.287 -0.021 0.000 0.999 4 K CB 0.412 32.951 32.500 0.064 0.000 0.941 4 K HN 0.454 nan 8.250 nan 0.000 0.474 5 Y N 3.105 123.431 120.300 0.044 0.000 2.480 5 Y HA -0.011 4.548 4.550 0.014 0.000 0.338 5 Y C 0.034 175.974 175.900 0.067 0.000 1.220 5 Y CA -0.479 57.636 58.100 0.025 0.000 1.430 5 Y CB 0.524 38.956 38.460 -0.046 0.000 1.311 5 Y HN 0.498 nan 8.280 nan 0.000 0.575 6 F N 3.214 123.216 119.950 0.086 0.000 2.577 6 F HA 0.481 5.016 4.527 0.014 0.000 0.344 6 F C -1.528 174.241 175.800 -0.050 0.000 1.145 6 F CA -0.810 57.195 58.000 0.008 0.000 0.996 6 F CB 0.685 39.708 39.000 0.038 0.000 1.248 6 F HN 0.060 nan 8.300 nan 0.000 0.447 7 V N 5.584 125.396 119.914 -0.170 0.000 2.357 7 V HA 0.788 4.916 4.120 0.014 0.000 0.284 7 V C -0.190 175.912 176.094 0.013 0.000 1.018 7 V CA -0.552 61.745 62.300 -0.005 0.000 0.841 7 V CB 1.171 32.949 31.823 -0.075 0.000 0.991 7 V HN 0.837 nan 8.190 nan 0.000 0.437 8 A N 4.171 127.157 122.820 0.277 0.000 2.343 8 A HA 0.901 5.229 4.320 0.014 0.000 0.316 8 A C -0.018 177.778 177.584 0.355 0.000 1.104 8 A CA -0.474 51.754 52.037 0.318 0.000 0.768 8 A CB 1.482 20.812 19.000 0.550 0.000 1.213 8 A HN 1.213 nan 8.150 nan 0.000 0.456 9 A N 2.693 125.625 122.820 0.187 0.000 2.280 9 A HA 0.540 4.868 4.320 0.014 0.000 0.320 9 A C -0.121 177.484 177.584 0.036 0.000 1.366 9 A CA -0.551 51.428 52.037 -0.097 0.000 0.938 9 A CB -0.224 18.453 19.000 -0.537 0.000 1.157 9 A HN 0.719 nan 8.150 nan 0.000 0.536 10 N N 3.022 121.785 118.700 0.106 0.000 2.558 10 N HA 0.138 4.886 4.740 0.014 0.000 0.233 10 N C 0.167 175.793 175.510 0.193 0.000 1.038 10 N CA -0.645 52.465 53.050 0.099 0.000 0.934 10 N CB 0.117 38.604 38.487 0.000 0.000 1.175 10 N HN 0.679 nan 8.380 nan 0.000 0.512 11 W N 3.428 124.748 121.300 0.034 0.000 2.699 11 W HA 0.092 4.760 4.660 0.012 0.000 0.249 11 W C 1.122 177.637 176.519 -0.006 0.000 1.280 11 W CA -0.182 57.161 57.345 -0.003 0.000 1.345 11 W CB -0.554 28.909 29.460 0.005 0.000 1.128 11 W HN 0.536 nan 8.180 nan 0.000 0.642 12 K N -1.320 119.189 120.400 0.182 0.000 1.939 12 K HA -0.358 3.970 4.320 0.014 0.000 0.165 12 K C 0.280 176.937 176.600 0.095 0.000 1.508 12 K CA 1.408 57.734 56.287 0.065 0.000 0.525 12 K CB -1.678 30.834 32.500 0.019 0.000 0.615 12 K HN 0.024 nan 8.250 nan 0.000 0.888 13 C N 3.511 122.845 119.300 0.056 0.000 2.379 13 C HA 0.331 4.799 4.460 0.014 0.000 0.476 13 C C -0.803 174.217 174.990 0.050 0.000 1.068 13 C CA -0.331 58.718 59.018 0.051 0.000 1.406 13 C CB -2.184 25.571 27.740 0.024 0.000 1.496 13 C HN 0.354 nan 8.230 nan 0.000 0.551 14 N N 1.378 120.126 118.700 0.080 0.000 2.494 14 N HA 0.702 5.450 4.740 0.014 0.000 0.270 14 N C -0.538 174.985 175.510 0.022 0.000 1.285 14 N CA 0.335 53.397 53.050 0.020 0.000 0.812 14 N CB 2.133 40.595 38.487 -0.042 0.000 1.557 14 N HN 0.787 nan 8.380 nan 0.000 0.487 15 G N -0.042 108.719 108.800 -0.065 0.000 2.525 15 G HA2 0.106 4.074 3.960 0.014 0.000 0.685 15 G HA3 0.106 4.074 3.960 0.014 0.000 0.685 15 G C -0.782 174.067 174.900 -0.086 0.000 1.285 15 G CA -0.437 44.556 45.100 -0.180 0.000 0.849 15 G HN 0.770 nan 8.290 nan 0.000 0.653 16 T N -1.022 113.402 114.554 -0.217 0.000 2.907 16 T HA 0.700 5.058 4.350 0.014 0.000 0.290 16 T C 1.657 176.188 174.700 -0.282 0.000 1.066 16 T CA -0.257 61.748 62.100 -0.160 0.000 1.012 16 T CB 1.679 70.487 68.868 -0.101 0.000 1.184 16 T HN 0.798 nan 8.240 nan 0.000 0.522 17 L N 0.517 121.601 121.223 -0.232 0.000 2.042 17 L HA -0.004 4.344 4.340 0.014 0.000 0.210 17 L C 3.482 180.291 176.870 -0.102 0.000 1.076 17 L CA 2.350 57.005 54.840 -0.308 0.000 0.749 17 L CB -1.047 40.809 42.059 -0.339 0.000 0.893 17 L HN 1.029 nan 8.230 nan 0.000 0.432 18 E N -0.051 120.089 120.200 -0.100 0.000 2.107 18 E HA -0.192 4.166 4.350 0.014 0.000 0.191 18 E C 2.272 178.807 176.600 -0.108 0.000 0.982 18 E CA 1.332 57.690 56.400 -0.071 0.000 0.809 18 E CB -0.767 28.892 29.700 -0.067 0.000 0.756 18 E HN 0.646 nan 8.360 nan 0.000 0.459 19 S N 0.137 115.740 115.700 -0.161 0.000 2.383 19 S HA -0.059 4.419 4.470 0.014 0.000 0.227 19 S C 2.223 176.642 174.600 -0.302 0.000 1.026 19 S CA 1.221 59.288 58.200 -0.221 0.000 0.981 19 S CB -0.427 62.624 63.200 -0.247 0.000 0.818 19 S HN 0.508 nan 8.310 nan 0.000 0.472 20 I N 1.482 121.868 120.570 -0.308 0.000 2.252 20 I HA -0.136 4.042 4.170 0.014 0.000 0.245 20 I C 2.955 178.953 176.117 -0.198 0.000 1.102 20 I CA 1.285 62.395 61.300 -0.318 0.000 1.385 20 I CB -0.452 37.434 38.000 -0.190 0.000 1.064 20 I HN 0.327 nan 8.210 nan 0.000 0.414 21 K N 0.177 120.521 120.400 -0.093 0.000 2.063 21 K HA -0.210 4.118 4.320 0.014 0.000 0.208 21 K C 2.368 178.893 176.600 -0.125 0.000 1.048 21 K CA 2.016 58.249 56.287 -0.090 0.000 0.928 21 K CB -0.612 31.879 32.500 -0.015 0.000 0.713 21 K HN 0.427 nan 8.250 nan 0.000 0.442 22 S N -0.530 115.087 115.700 -0.138 0.000 2.387 22 S HA -0.026 4.452 4.470 0.014 0.000 0.226 22 S C 1.803 176.298 174.600 -0.175 0.000 1.026 22 S CA 1.201 59.323 58.200 -0.129 0.000 0.972 22 S CB -0.315 62.816 63.200 -0.116 0.000 0.814 22 S HN 0.401 nan 8.310 nan 0.000 0.477 23 L N 1.931 122.981 121.223 -0.289 0.000 2.072 23 L HA 0.042 4.390 4.340 0.014 0.000 0.205 23 L C 2.645 179.165 176.870 -0.582 0.000 1.079 23 L CA 2.412 56.983 54.840 -0.448 0.000 0.752 23 L CB -1.216 40.452 42.059 -0.652 0.000 0.906 23 L HN 0.557 nan 8.230 nan 0.000 0.436 24 T N -3.610 110.686 114.554 -0.430 0.000 2.915 24 T HA -0.152 4.206 4.350 0.014 0.000 0.269 24 T C 1.759 176.373 174.700 -0.143 0.000 1.071 24 T CA 1.392 63.291 62.100 -0.334 0.000 1.132 24 T CB -0.726 68.008 68.868 -0.223 0.000 0.878 24 T HN 0.368 nan 8.240 nan 0.000 0.479 25 N N 1.189 119.827 118.700 -0.103 0.000 2.142 25 N HA -0.071 4.677 4.740 0.014 0.000 0.186 25 N C 1.967 177.513 175.510 0.061 0.000 1.023 25 N CA 1.432 54.471 53.050 -0.019 0.000 0.852 25 N CB -0.312 38.157 38.487 -0.030 0.000 0.998 25 N HN 0.362 nan 8.380 nan 0.000 0.424 26 S N -0.441 115.304 115.700 0.074 0.000 2.383 26 S HA -0.030 4.448 4.470 0.014 0.000 0.227 26 S C 1.440 176.262 174.600 0.370 0.000 1.026 26 S CA 0.597 58.909 58.200 0.187 0.000 0.981 26 S CB -0.380 62.929 63.200 0.182 0.000 0.818 26 S HN 0.295 nan 8.310 nan 0.000 0.472 27 F N 2.698 122.698 119.950 0.084 0.000 2.134 27 F HA -0.010 4.525 4.527 0.013 0.000 0.299 27 F C 2.143 178.123 175.800 0.300 0.000 1.097 27 F CA 0.403 58.491 58.000 0.146 0.000 1.264 27 F CB -1.145 37.745 39.000 -0.182 0.000 1.001 27 F HN 0.171 nan 8.300 nan 0.000 0.479 28 N N 0.358 119.275 118.700 0.362 0.000 2.381 28 N HA -0.135 4.613 4.740 0.014 0.000 0.182 28 N C 1.289 176.951 175.510 0.255 0.000 1.025 28 N CA 0.626 53.880 53.050 0.339 0.000 0.888 28 N CB -0.561 38.029 38.487 0.172 0.000 0.965 28 N HN 0.240 nan 8.380 nan 0.000 0.438 29 N N 0.484 119.316 118.700 0.220 0.000 2.459 29 N HA -0.053 4.695 4.740 0.014 0.000 0.181 29 N C 0.215 175.819 175.510 0.156 0.000 1.046 29 N CA 0.099 53.242 53.050 0.154 0.000 0.904 29 N CB 0.006 38.570 38.487 0.127 0.000 0.964 29 N HN 0.226 nan 8.380 nan 0.000 0.444 30 L N 1.321 122.679 121.223 0.225 0.000 2.281 30 L HA 0.226 4.574 4.340 0.014 0.000 0.285 30 L C -0.227 176.760 176.870 0.194 0.000 1.074 30 L CA -0.156 54.806 54.840 0.203 0.000 0.817 30 L CB 0.712 42.904 42.059 0.222 0.000 1.168 30 L HN -0.096 nan 8.230 nan 0.000 0.434 31 D N 5.206 125.675 120.400 0.115 0.000 2.232 31 D HA 0.396 5.044 4.640 0.014 0.000 0.242 31 D C -1.059 175.298 176.300 0.094 0.000 1.093 31 D CA 0.101 54.116 54.000 0.024 0.000 0.845 31 D CB 0.851 41.652 40.800 0.003 0.000 1.124 31 D HN 0.372 nan 8.370 nan 0.000 0.467 32 F N 0.514 120.404 119.950 -0.100 0.000 2.686 32 F HA 0.370 4.905 4.527 0.014 0.000 0.311 32 F C -1.145 174.588 175.800 -0.111 0.000 1.128 32 F CA -1.201 56.730 58.000 -0.114 0.000 0.946 32 F CB 1.108 40.011 39.000 -0.162 0.000 1.336 32 F HN -0.056 nan 8.300 nan 0.000 0.457 33 D N 3.012 123.484 120.400 0.119 0.000 2.359 33 D HA 0.350 4.998 4.640 0.014 0.000 0.230 33 D C -1.753 174.643 176.300 0.160 0.000 1.118 33 D CA -2.427 51.589 54.000 0.026 0.000 0.844 33 D CB 1.945 42.764 40.800 0.031 0.000 1.059 33 D HN 0.348 nan 8.370 nan 0.000 0.493 34 P HA -0.100 nan 4.420 nan 0.000 0.230 34 P C 1.008 178.361 177.300 0.088 0.000 1.158 34 P CA 0.551 63.732 63.100 0.135 0.000 0.769 34 P CB 0.253 31.961 31.700 0.012 0.000 0.807 35 S N -1.580 114.151 115.700 0.052 0.000 2.496 35 S HA 0.032 4.510 4.470 0.014 0.000 0.224 35 S C 1.788 176.415 174.600 0.045 0.000 0.996 35 S CA 0.358 58.584 58.200 0.043 0.000 0.927 35 S CB -0.416 62.797 63.200 0.022 0.000 0.774 35 S HN -0.013 nan 8.310 nan 0.000 0.524 36 K N -0.044 120.387 120.400 0.052 0.000 2.360 36 K HA 0.513 4.841 4.320 0.014 0.000 0.196 36 K C -0.386 176.239 176.600 0.042 0.000 1.049 36 K CA -0.015 56.294 56.287 0.037 0.000 1.049 36 K CB 0.374 32.892 32.500 0.031 0.000 0.881 36 K HN 0.508 nan 8.250 nan 0.000 0.542 37 L N 1.365 122.624 121.223 0.060 0.000 2.516 37 L HA 0.462 4.810 4.340 0.014 0.000 0.267 37 L C -2.111 174.734 176.870 -0.041 0.000 0.957 37 L CA -0.526 54.319 54.840 0.009 0.000 0.860 37 L CB 2.159 44.187 42.059 -0.052 0.000 1.265 37 L HN -0.089 nan 8.230 nan 0.000 0.403 38 D N 4.478 124.825 120.400 -0.089 0.000 2.316 38 D HA 0.404 5.052 4.640 0.014 0.000 0.245 38 D C -0.706 175.301 176.300 -0.488 0.000 1.171 38 D CA 0.224 54.080 54.000 -0.239 0.000 0.856 38 D CB 2.005 42.660 40.800 -0.242 0.000 1.090 38 D HN 0.277 nan 8.370 nan 0.000 0.476 39 V N 3.371 123.027 119.914 -0.431 0.000 2.376 39 V HA 0.286 4.415 4.120 0.014 0.000 0.287 39 V C 0.116 176.060 176.094 -0.250 0.000 1.015 39 V CA -0.775 61.273 62.300 -0.419 0.000 0.834 39 V CB 1.774 33.217 31.823 -0.635 0.000 1.001 39 V HN 0.216 nan 8.190 nan 0.000 0.428 40 V N 5.227 124.923 119.914 -0.362 0.000 2.555 40 V HA 0.606 4.734 4.120 0.014 0.000 0.302 40 V C -0.216 175.657 176.094 -0.368 0.000 1.038 40 V CA -0.754 61.283 62.300 -0.439 0.000 0.887 40 V CB 2.149 33.487 31.823 -0.807 0.000 0.991 40 V HN 0.540 nan 8.190 nan 0.000 0.434 41 V N 4.275 123.891 119.914 -0.496 0.000 2.459 41 V HA 0.516 4.644 4.120 0.014 0.000 0.295 41 V C -0.899 174.715 176.094 -0.800 0.000 1.029 41 V CA -0.353 61.579 62.300 -0.614 0.000 0.874 41 V CB 1.625 33.079 31.823 -0.616 0.000 0.985 41 V HN 0.740 nan 8.190 nan 0.000 0.438 42 F N 6.552 126.228 119.950 -0.457 0.000 2.363 42 F HA 0.439 4.975 4.527 0.015 0.000 0.366 42 F C -2.033 173.638 175.800 -0.215 0.000 1.083 42 F CA -2.131 55.737 58.000 -0.221 0.000 1.176 42 F CB 1.314 40.255 39.000 -0.098 0.000 1.432 42 F HN 0.338 nan 8.300 nan 0.000 0.482 43 P HA 0.178 nan 4.420 nan 0.000 0.279 43 P C -0.130 177.353 177.300 0.304 0.000 1.276 43 P CA -0.279 62.971 63.100 0.249 0.000 0.801 43 P CB 1.426 33.274 31.700 0.246 0.000 1.127 44 V N 1.031 121.155 119.914 0.350 0.000 2.788 44 V HA -0.090 4.038 4.120 0.014 0.000 0.307 44 V C 2.325 178.517 176.094 0.162 0.000 1.069 44 V CA 1.104 63.515 62.300 0.184 0.000 1.173 44 V CB -0.196 31.662 31.823 0.059 0.000 0.925 44 V HN 0.821 nan 8.190 nan 0.000 0.492 45 S N 3.878 119.631 115.700 0.089 0.000 2.372 45 S HA -0.206 4.272 4.470 0.014 0.000 0.227 45 S C 1.636 176.294 174.600 0.096 0.000 1.044 45 S CA 1.792 60.044 58.200 0.086 0.000 1.050 45 S CB -0.910 62.300 63.200 0.016 0.000 0.901 45 S HN 1.130 nan 8.310 nan 0.000 0.447 46 V N -0.880 119.034 119.914 -0.001 0.000 3.141 46 V HA 0.046 4.174 4.120 0.014 0.000 0.265 46 V C 1.850 177.977 176.094 0.055 0.000 1.126 46 V CA 1.615 63.902 62.300 -0.021 0.000 1.141 46 V CB -1.593 30.159 31.823 -0.118 0.000 0.743 46 V HN 0.647 nan 8.190 nan 0.000 0.492 47 H N -2.413 116.741 119.070 0.139 0.000 2.539 47 H HA 0.168 4.732 4.556 0.014 0.000 0.269 47 H C 1.770 177.217 175.328 0.198 0.000 0.980 47 H CA 0.595 56.742 56.048 0.165 0.000 1.152 47 H CB 0.196 30.069 29.762 0.185 0.000 1.407 47 H HN 0.517 nan 8.280 nan 0.000 0.564 48 Y N 1.796 122.212 120.300 0.192 0.000 2.070 48 Y HA -0.311 4.247 4.550 0.013 0.000 0.280 48 Y C 2.214 178.178 175.900 0.106 0.000 1.148 48 Y CA 2.098 60.270 58.100 0.121 0.000 1.125 48 Y CB -0.132 38.374 38.460 0.076 0.000 0.975 48 Y HN 0.138 nan 8.280 nan 0.000 0.492 49 D N -1.337 119.218 120.400 0.258 0.000 2.123 49 D HA -0.261 4.387 4.640 0.014 0.000 0.196 49 D C 2.062 178.407 176.300 0.075 0.000 0.992 49 D CA 1.889 55.981 54.000 0.155 0.000 0.833 49 D CB -0.372 40.537 40.800 0.180 0.000 0.954 49 D HN 0.535 nan 8.370 nan 0.000 0.455 50 H N -0.993 118.099 119.070 0.036 0.000 2.353 50 H HA -0.052 4.512 4.556 0.013 0.000 0.300 50 H C 1.851 177.153 175.328 -0.043 0.000 1.090 50 H CA 2.335 58.389 56.048 0.010 0.000 1.327 50 H CB -0.302 29.488 29.762 0.046 0.000 1.383 50 H HN 0.073 nan 8.280 nan 0.000 0.508 51 T N -0.146 114.387 114.554 -0.034 0.000 2.812 51 T HA -0.105 4.253 4.350 0.014 0.000 0.264 51 T C 2.017 176.567 174.700 -0.251 0.000 1.042 51 T CA 1.352 63.372 62.100 -0.134 0.000 1.140 51 T CB -0.153 68.672 68.868 -0.072 0.000 0.870 51 T HN 0.177 nan 8.240 nan 0.000 0.445 52 R N 1.731 122.026 120.500 -0.340 0.000 2.115 52 R HA -0.009 4.339 4.340 0.014 0.000 0.230 52 R C 2.331 178.531 176.300 -0.166 0.000 1.111 52 R CA 1.234 57.144 56.100 -0.317 0.000 0.976 52 R CB -0.446 29.593 30.300 -0.435 0.000 0.870 52 R HN 0.113 nan 8.270 nan 0.000 0.445 53 K N -0.275 120.036 120.400 -0.147 0.000 2.155 53 K HA 0.116 4.444 4.320 0.014 0.000 0.203 53 K C 2.044 178.566 176.600 -0.130 0.000 1.052 53 K CA 1.290 57.511 56.287 -0.110 0.000 0.948 53 K CB -0.392 32.052 32.500 -0.093 0.000 0.728 53 K HN 0.299 nan 8.250 nan 0.000 0.448 54 L N -0.154 120.953 121.223 -0.193 0.000 2.202 54 L HA 0.207 4.555 4.340 0.014 0.000 0.205 54 L C 0.962 177.757 176.870 -0.125 0.000 1.083 54 L CA 0.352 55.081 54.840 -0.184 0.000 0.790 54 L CB -0.175 41.720 42.059 -0.275 0.000 0.942 54 L HN 0.116 nan 8.230 nan 0.000 0.452 55 L N 0.638 121.781 121.223 -0.132 0.000 2.416 55 L HA 0.059 4.407 4.340 0.014 0.000 0.272 55 L C 0.411 177.303 176.870 0.036 0.000 1.161 55 L CA 0.043 54.827 54.840 -0.092 0.000 0.845 55 L CB 0.593 42.562 42.059 -0.151 0.000 1.119 55 L HN 0.199 nan 8.230 nan 0.000 0.464 56 Q N 0.723 120.620 119.800 0.161 0.000 2.417 56 Q HA 0.011 4.359 4.340 0.014 0.000 0.241 56 Q C 1.298 177.402 176.000 0.173 0.000 1.008 56 Q CA 0.201 56.100 55.803 0.160 0.000 0.901 56 Q CB 1.024 29.860 28.738 0.163 0.000 1.259 56 Q HN 0.814 nan 8.270 nan 0.000 0.489 57 S N 1.235 116.975 115.700 0.066 0.000 2.440 57 S HA -0.238 4.241 4.470 0.014 0.000 0.238 57 S C 1.452 176.061 174.600 0.016 0.000 1.010 57 S CA 1.545 59.768 58.200 0.039 0.000 0.972 57 S CB -0.250 62.953 63.200 0.004 0.000 0.774 57 S HN 0.695 nan 8.310 nan 0.000 0.501 58 K N 0.327 120.683 120.400 -0.073 0.000 2.147 58 K HA -0.035 4.293 4.320 0.014 0.000 0.205 58 K C -0.073 176.478 176.600 -0.081 0.000 1.049 58 K CA 0.558 56.682 56.287 -0.272 0.000 0.936 58 K CB -0.589 31.413 32.500 -0.829 0.000 0.722 58 K HN 0.428 nan 8.250 nan 0.000 0.446 59 F N 2.666 122.689 119.950 0.122 0.000 2.427 59 F HA 0.140 4.675 4.527 0.013 0.000 0.352 59 F C 0.573 176.398 175.800 0.041 0.000 1.100 59 F CA -0.581 57.510 58.000 0.152 0.000 1.191 59 F CB 1.285 40.361 39.000 0.126 0.000 1.128 59 F HN -0.080 nan 8.300 nan 0.000 0.533 60 S N 1.047 116.844 115.700 0.162 0.000 2.632 60 S HA 0.647 5.125 4.470 0.014 0.000 0.271 60 S C -0.024 174.564 174.600 -0.020 0.000 1.260 60 S CA -0.797 57.463 58.200 0.100 0.000 1.010 60 S CB 1.347 64.632 63.200 0.142 0.000 0.965 60 S HN 0.689 nan 8.310 nan 0.000 0.534 61 T N -1.282 113.285 114.554 0.021 0.000 2.906 61 T HA 0.883 5.241 4.350 0.014 0.000 0.295 61 T C -0.169 174.581 174.700 0.084 0.000 1.075 61 T CA -0.820 61.224 62.100 -0.094 0.000 1.005 61 T CB 1.896 70.662 68.868 -0.170 0.000 1.136 61 T HN 0.836 nan 8.240 nan 0.000 0.498 62 G N 0.326 109.119 108.800 -0.013 0.000 2.600 62 G HA2 0.657 4.625 3.960 0.014 0.000 0.293 62 G HA3 0.657 4.625 3.960 0.014 0.000 0.293 62 G C -1.312 173.823 174.900 0.393 0.000 1.408 62 G CA -0.983 44.249 45.100 0.220 0.000 0.782 62 G HN 1.204 nan 8.290 nan 0.000 0.482 63 I N -2.366 118.436 120.570 0.386 0.000 2.750 63 I HA 0.528 4.706 4.170 0.014 0.000 0.308 63 I C 0.622 176.905 176.117 0.278 0.000 1.016 63 I CA -1.047 60.422 61.300 0.282 0.000 1.098 63 I CB 2.314 40.349 38.000 0.057 0.000 1.279 63 I HN 0.532 nan 8.210 nan 0.000 0.454 64 Q N 1.509 121.393 119.800 0.141 0.000 2.432 64 Q HA 0.137 4.485 4.340 0.014 0.000 0.205 64 Q C -0.248 175.714 176.000 -0.062 0.000 0.945 64 Q CA 0.612 56.406 55.803 -0.014 0.000 0.924 64 Q CB 0.079 28.800 28.738 -0.028 0.000 1.016 64 Q HN 0.675 nan 8.270 nan 0.000 0.503 65 N N -0.989 117.693 118.700 -0.029 0.000 2.591 65 N HA 0.399 5.147 4.740 0.014 0.000 0.263 65 N C -2.179 173.310 175.510 -0.035 0.000 1.308 65 N CA -0.565 52.456 53.050 -0.049 0.000 0.837 65 N CB 2.302 40.743 38.487 -0.076 0.000 1.548 65 N HN -0.125 nan 8.380 nan 0.000 0.493 66 V N 0.519 120.405 119.914 -0.046 0.000 2.971 66 V HA 0.619 4.748 4.120 0.014 0.000 0.309 66 V C -0.381 175.674 176.094 -0.065 0.000 1.130 66 V CA -0.568 61.705 62.300 -0.046 0.000 0.964 66 V CB 2.006 33.806 31.823 -0.039 0.000 1.029 66 V HN 0.779 nan 8.190 nan 0.000 0.427 67 S N 3.331 118.996 115.700 -0.058 0.000 2.564 67 S HA 0.212 4.690 4.470 0.014 0.000 0.278 67 S C 1.162 175.663 174.600 -0.164 0.000 1.333 67 S CA 0.330 58.480 58.200 -0.083 0.000 1.048 67 S CB 0.767 63.956 63.200 -0.019 0.000 0.900 67 S HN 0.891 nan 8.310 nan 0.000 0.505 68 K N 2.643 122.856 120.400 -0.312 0.000 2.366 68 K HA 0.036 4.364 4.320 0.014 0.000 0.198 68 K C -0.374 175.911 176.600 -0.526 0.000 1.044 68 K CA 0.650 56.674 56.287 -0.439 0.000 0.973 68 K CB -0.141 32.017 32.500 -0.571 0.000 0.767 68 K HN 0.412 nan 8.250 nan 0.000 0.475 69 F N 1.767 121.547 119.950 -0.283 0.000 2.399 69 F HA 0.442 4.976 4.527 0.012 0.000 0.328 69 F C 1.390 177.028 175.800 -0.270 0.000 1.084 69 F CA -0.807 56.922 58.000 -0.450 0.000 1.053 69 F CB 0.989 39.285 39.000 -1.174 0.000 1.209 69 F HN -0.005 nan 8.300 nan 0.000 0.502 70 G N 0.404 109.233 108.800 0.048 0.000 2.508 70 G HA2 0.144 4.112 3.960 0.014 0.000 0.278 70 G HA3 0.144 4.112 3.960 0.014 0.000 0.278 70 G C -0.491 174.510 174.900 0.168 0.000 1.389 70 G CA -0.851 44.299 45.100 0.084 0.000 1.050 70 G HN 0.539 nan 8.290 nan 0.000 0.522 71 N N -0.028 118.760 118.700 0.146 0.000 2.412 71 N HA 0.468 5.216 4.740 0.014 0.000 0.254 71 N C 0.641 176.284 175.510 0.222 0.000 1.232 71 N CA 1.351 54.496 53.050 0.159 0.000 0.880 71 N CB 1.093 39.631 38.487 0.086 0.000 1.076 71 N HN 1.029 nan 8.380 nan 0.000 0.458 72 G N -0.590 108.325 108.800 0.191 0.000 2.368 72 G HA2 -0.008 3.960 3.960 0.014 0.000 0.269 72 G HA3 -0.008 3.960 3.960 0.014 0.000 0.269 72 G C -1.212 173.517 174.900 -0.285 0.000 1.291 72 G CA -0.772 44.319 45.100 -0.015 0.000 0.903 72 G HN 0.310 nan 8.290 nan 0.000 0.483 73 S N 1.034 116.314 115.700 -0.700 0.000 4.120 73 S HA 0.428 4.907 4.470 0.014 0.000 0.215 73 S C -1.186 172.874 174.600 -0.899 0.000 1.347 73 S CA 0.143 57.963 58.200 -0.634 0.000 0.889 73 S CB -0.895 62.022 63.200 -0.471 0.000 1.585 73 S HN 0.369 nan 8.310 nan 0.000 0.447 74 Y N 0.057 120.288 120.300 -0.117 0.000 2.609 74 Y HA 0.236 4.793 4.550 0.013 0.000 0.350 74 Y C 0.633 176.506 175.900 -0.045 0.000 1.050 74 Y CA -1.049 56.977 58.100 -0.123 0.000 1.290 74 Y CB 0.157 38.531 38.460 -0.143 0.000 1.094 74 Y HN 0.073 nan 8.280 nan 0.000 0.583 75 T N 1.870 116.451 114.554 0.045 0.000 2.902 75 T HA 0.317 4.675 4.350 0.014 0.000 0.301 75 T C 1.217 175.953 174.700 0.060 0.000 1.012 75 T CA 1.455 63.576 62.100 0.035 0.000 1.151 75 T CB 0.482 69.353 68.868 0.005 0.000 0.946 75 T HN 1.083 nan 8.240 nan 0.000 0.542 76 G N 2.664 111.492 108.800 0.047 0.000 2.176 76 G HA2 -0.185 3.783 3.960 0.014 0.000 0.253 76 G HA3 -0.185 3.783 3.960 0.014 0.000 0.253 76 G C -0.057 174.869 174.900 0.043 0.000 0.979 76 G CA -0.366 44.756 45.100 0.036 0.000 0.641 76 G HN 0.619 nan 8.290 nan 0.000 0.530 77 E N -0.159 120.087 120.200 0.076 0.000 2.214 77 E HA 0.593 4.951 4.350 0.014 0.000 0.274 77 E C -0.119 176.514 176.600 0.054 0.000 0.977 77 E CA -0.616 55.833 56.400 0.081 0.000 0.827 77 E CB 2.133 31.924 29.700 0.153 0.000 1.130 77 E HN 0.207 nan 8.360 nan 0.000 0.394 78 V N 2.610 122.539 119.914 0.025 0.000 2.313 78 V HA 0.155 4.283 4.120 0.014 0.000 0.278 78 V C 0.486 176.582 176.094 0.003 0.000 1.017 78 V CA -0.715 61.588 62.300 0.006 0.000 0.823 78 V CB 0.979 32.789 31.823 -0.021 0.000 1.010 78 V HN 0.695 nan 8.190 nan 0.000 0.443 79 S N 4.258 119.968 115.700 0.017 0.000 2.614 79 S HA 0.512 4.990 4.470 0.014 0.000 0.265 79 S C 1.433 176.026 174.600 -0.011 0.000 1.303 79 S CA 0.130 58.336 58.200 0.010 0.000 1.000 79 S CB 1.664 64.887 63.200 0.039 0.000 0.935 79 S HN 0.979 nan 8.310 nan 0.000 0.551 80 A N 1.077 123.886 122.820 -0.019 0.000 1.969 80 A HA -0.020 4.308 4.320 0.014 0.000 0.218 80 A C 1.973 179.546 177.584 -0.019 0.000 1.169 80 A CA 1.575 53.597 52.037 -0.025 0.000 0.635 80 A CB -1.080 17.902 19.000 -0.030 0.000 0.810 80 A HN 0.921 nan 8.150 nan 0.000 0.445 81 E N 0.150 120.346 120.200 -0.006 0.000 2.038 81 E HA -0.159 4.199 4.350 0.014 0.000 0.195 81 E C 1.771 178.368 176.600 -0.006 0.000 1.000 81 E CA 1.470 57.870 56.400 -0.000 0.000 0.803 81 E CB -0.368 29.341 29.700 0.014 0.000 0.750 81 E HN 0.685 nan 8.360 nan 0.000 0.448 82 I N 0.700 121.267 120.570 -0.005 0.000 2.226 82 I HA -0.310 3.868 4.170 0.014 0.000 0.245 82 I C 2.334 178.430 176.117 -0.035 0.000 1.100 82 I CA 1.093 62.386 61.300 -0.012 0.000 1.374 82 I CB -0.305 37.691 38.000 -0.006 0.000 1.057 82 I HN 0.128 nan 8.210 nan 0.000 0.413 83 A N 0.561 123.351 122.820 -0.050 0.000 1.902 83 A HA -0.275 4.053 4.320 0.014 0.000 0.217 83 A C 2.264 179.810 177.584 -0.064 0.000 1.181 83 A CA 2.066 54.053 52.037 -0.084 0.000 0.623 83 A CB -0.456 18.495 19.000 -0.080 0.000 0.818 83 A HN 0.257 nan 8.150 nan 0.000 0.443 84 K N 0.433 120.809 120.400 -0.039 0.000 2.057 84 K HA -0.167 4.161 4.320 0.014 0.000 0.206 84 K C 1.600 178.191 176.600 -0.016 0.000 1.050 84 K CA 1.910 58.181 56.287 -0.027 0.000 0.935 84 K CB -0.530 31.957 32.500 -0.021 0.000 0.715 84 K HN 0.446 nan 8.250 nan 0.000 0.439 85 D N -0.308 120.084 120.400 -0.013 0.000 2.149 85 D HA -0.143 4.505 4.640 0.014 0.000 0.198 85 D C 1.360 177.662 176.300 0.002 0.000 0.990 85 D CA 1.057 55.055 54.000 -0.003 0.000 0.839 85 D CB 0.044 40.843 40.800 -0.001 0.000 0.948 85 D HN 0.281 nan 8.370 nan 0.000 0.460 86 L N -0.077 121.140 121.223 -0.010 0.000 2.612 86 L HA 0.124 4.472 4.340 0.014 0.000 0.230 86 L C 0.235 177.124 176.870 0.031 0.000 1.140 86 L CA 0.010 54.852 54.840 0.004 0.000 0.896 86 L CB -0.186 41.850 42.059 -0.037 0.000 1.065 86 L HN 0.066 nan 8.230 nan 0.000 0.447 87 N N 0.048 118.760 118.700 0.020 0.000 2.708 87 N HA -0.212 4.536 4.740 0.014 0.000 0.251 87 N C 0.008 175.555 175.510 0.062 0.000 1.123 87 N CA 0.869 53.942 53.050 0.039 0.000 0.739 87 N CB -1.509 37.013 38.487 0.058 0.000 1.113 87 N HN 0.312 nan 8.380 nan 0.000 0.561 88 I N 1.141 121.716 120.570 0.008 0.000 2.587 88 I HA -0.046 4.132 4.170 0.014 0.000 0.284 88 I C 1.772 177.896 176.117 0.013 0.000 1.134 88 I CA 0.409 61.710 61.300 0.002 0.000 1.410 88 I CB 0.672 38.527 38.000 -0.242 0.000 1.392 88 I HN 0.134 nan 8.210 nan 0.000 0.545 89 E N 5.350 125.585 120.200 0.058 0.000 2.086 89 E HA -0.030 4.328 4.350 0.014 0.000 0.190 89 E C -0.367 176.089 176.600 -0.240 0.000 0.975 89 E CA 0.727 57.061 56.400 -0.111 0.000 0.813 89 E CB 0.406 30.033 29.700 -0.121 0.000 0.768 89 E HN 0.556 nan 8.360 nan 0.000 0.457 90 Y N -0.427 119.953 120.300 0.134 0.000 2.509 90 Y HA 0.410 4.968 4.550 0.013 0.000 0.341 90 Y C -0.380 175.693 175.900 0.289 0.000 1.038 90 Y CA -1.169 57.077 58.100 0.242 0.000 1.089 90 Y CB 2.049 40.726 38.460 0.361 0.000 1.241 90 Y HN -0.199 nan 8.280 nan 0.000 0.468 91 V N 0.305 120.476 119.914 0.429 0.000 2.841 91 V HA 0.614 4.742 4.120 0.014 0.000 0.310 91 V C -0.861 175.303 176.094 0.118 0.000 1.090 91 V CA -1.176 61.274 62.300 0.249 0.000 0.930 91 V CB 1.843 33.718 31.823 0.087 0.000 1.014 91 V HN 0.665 nan 8.190 nan 0.000 0.425 92 I N 4.449 124.985 120.570 -0.055 0.000 2.331 92 I HA 0.524 4.702 4.170 0.014 0.000 0.292 92 I C -0.512 175.540 176.117 -0.108 0.000 0.998 92 I CA -0.225 60.956 61.300 -0.198 0.000 1.267 92 I CB 1.352 39.121 38.000 -0.385 0.000 1.386 92 I HN 0.527 nan 8.210 nan 0.000 0.476 93 I N 4.829 125.332 120.570 -0.111 0.000 2.498 93 I HA 0.421 4.599 4.170 0.014 0.000 0.290 93 I C 0.734 176.792 176.117 -0.097 0.000 1.032 93 I CA -0.457 60.779 61.300 -0.108 0.000 1.073 93 I CB 1.938 39.845 38.000 -0.155 0.000 1.251 93 I HN 0.826 nan 8.210 nan 0.000 0.426 94 G N 3.569 112.340 108.800 -0.048 0.000 2.182 94 G HA2 -0.244 3.724 3.960 0.014 0.000 0.248 94 G HA3 -0.244 3.724 3.960 0.014 0.000 0.248 94 G C 0.237 175.142 174.900 0.008 0.000 1.042 94 G CA -0.247 44.844 45.100 -0.015 0.000 0.775 94 G HN 0.792 nan 8.290 nan 0.000 0.501 95 H N 0.984 120.019 119.070 -0.057 0.000 2.815 95 H HA 0.280 4.843 4.556 0.013 0.000 0.350 95 H C 2.089 177.406 175.328 -0.018 0.000 1.080 95 H CA 0.990 57.004 56.048 -0.057 0.000 1.433 95 H CB 1.036 30.762 29.762 -0.061 0.000 1.432 95 H HN 0.389 nan 8.280 nan 0.000 0.592 96 S N 3.012 118.513 115.700 -0.333 0.000 2.400 96 S HA -0.199 4.279 4.470 0.014 0.000 0.232 96 S C 1.503 176.108 174.600 0.008 0.000 1.025 96 S CA 1.587 59.691 58.200 -0.160 0.000 0.993 96 S CB -0.144 62.900 63.200 -0.259 0.000 0.808 96 S HN 0.758 nan 8.310 nan 0.000 0.478 97 E N 0.849 121.201 120.200 0.253 0.000 2.204 97 E HA 0.008 4.366 4.350 0.014 0.000 0.194 97 E C 2.445 179.276 176.600 0.386 0.000 0.989 97 E CA 0.685 57.279 56.400 0.324 0.000 0.824 97 E CB -0.025 29.943 29.700 0.448 0.000 0.756 97 E HN 0.538 nan 8.360 nan 0.000 0.477 98 R N 0.137 120.843 120.500 0.343 0.000 2.140 98 R HA 0.105 4.453 4.340 0.014 0.000 0.213 98 R C 2.159 178.605 176.300 0.243 0.000 1.059 98 R CA 0.387 56.721 56.100 0.389 0.000 1.000 98 R CB 0.019 30.453 30.300 0.224 0.000 0.910 98 R HN 0.061 nan 8.270 nan 0.000 0.455 99 R N 0.831 121.397 120.500 0.110 0.000 2.092 99 R HA -0.075 4.273 4.340 0.014 0.000 0.231 99 R C 2.236 178.494 176.300 -0.071 0.000 1.119 99 R CA 1.122 57.239 56.100 0.027 0.000 0.970 99 R CB -0.073 30.230 30.300 0.004 0.000 0.864 99 R HN 0.092 nan 8.270 nan 0.000 0.440 100 K N -0.070 120.239 120.400 -0.151 0.000 2.044 100 K HA -0.094 4.235 4.320 0.014 0.000 0.204 100 K C 1.202 177.517 176.600 -0.475 0.000 1.049 100 K CA 1.276 57.334 56.287 -0.382 0.000 0.945 100 K CB 0.153 32.292 32.500 -0.603 0.000 0.724 100 K HN 0.190 nan 8.250 nan 0.000 0.440 101 Y N -1.816 118.367 120.300 -0.194 0.000 2.481 101 Y HA 0.142 4.699 4.550 0.013 0.000 0.258 101 Y C 0.512 175.948 175.900 -0.772 0.000 1.103 101 Y CA -0.271 57.515 58.100 -0.522 0.000 1.287 101 Y CB 0.726 38.778 38.460 -0.680 0.000 1.108 101 Y HN -0.063 nan 8.280 nan 0.000 0.529 102 F N -1.552 118.475 119.950 0.128 0.000 2.814 102 F HA 0.279 4.819 4.527 0.022 0.000 0.326 102 F C -0.153 175.786 175.800 0.232 0.000 1.159 102 F CA -0.686 57.429 58.000 0.192 0.000 1.234 102 F CB -0.395 38.699 39.000 0.155 0.000 1.016 102 F HN 0.026 nan 8.300 nan 0.000 0.510 103 H N -0.544 118.603 119.070 0.127 0.000 2.921 103 H HA -0.249 4.310 4.556 0.004 0.000 0.281 103 H C 0.596 175.974 175.328 0.083 0.000 1.165 103 H CA 0.719 56.817 56.048 0.084 0.000 1.151 103 H CB -1.413 28.398 29.762 0.080 0.000 1.311 103 H HN 0.499 nan 8.280 nan 0.000 0.361 104 E N 1.890 122.192 120.200 0.170 0.000 2.220 104 E HA 0.176 4.534 4.350 0.014 0.000 0.272 104 E C 0.630 177.275 176.600 0.074 0.000 1.099 104 E CA 0.331 56.799 56.400 0.114 0.000 0.907 104 E CB 0.541 30.304 29.700 0.105 0.000 1.022 104 E HN 0.436 nan 8.360 nan 0.000 0.428 105 T N 1.152 115.743 114.554 0.063 0.000 2.897 105 T HA 0.156 4.514 4.350 0.014 0.000 0.278 105 T C 0.823 175.551 174.700 0.046 0.000 0.981 105 T CA -0.862 61.269 62.100 0.051 0.000 0.973 105 T CB 1.094 69.992 68.868 0.050 0.000 1.092 105 T HN 0.268 nan 8.240 nan 0.000 0.543 106 D N -0.005 120.427 120.400 0.054 0.000 2.182 106 D HA -0.102 4.547 4.640 0.014 0.000 0.201 106 D C 1.818 178.155 176.300 0.062 0.000 0.986 106 D CA 1.246 55.291 54.000 0.074 0.000 0.847 106 D CB -0.117 40.724 40.800 0.068 0.000 0.942 106 D HN 0.746 nan 8.370 nan 0.000 0.467 107 E N 0.837 121.057 120.200 0.034 0.000 2.152 107 E HA -0.114 4.244 4.350 0.014 0.000 0.192 107 E C 1.323 177.913 176.600 -0.016 0.000 0.983 107 E CA 0.903 57.312 56.400 0.014 0.000 0.818 107 E CB -0.032 29.672 29.700 0.007 0.000 0.758 107 E HN 0.131 nan 8.360 nan 0.000 0.467 108 D N -0.441 119.945 120.400 -0.023 0.000 2.117 108 D HA -0.126 4.522 4.640 0.014 0.000 0.197 108 D C 1.983 178.242 176.300 -0.068 0.000 0.987 108 D CA 1.146 55.107 54.000 -0.065 0.000 0.829 108 D CB -0.225 40.550 40.800 -0.042 0.000 0.961 108 D HN 0.113 nan 8.370 nan 0.000 0.460 109 V N 1.155 121.049 119.914 -0.033 0.000 2.332 109 V HA -0.251 3.878 4.120 0.014 0.000 0.248 109 V C 2.589 178.645 176.094 -0.064 0.000 1.055 109 V CA 1.779 64.043 62.300 -0.062 0.000 1.038 109 V CB -0.479 31.327 31.823 -0.028 0.000 0.651 109 V HN 0.147 nan 8.190 nan 0.000 0.450 110 R N 0.201 120.710 120.500 0.015 0.000 2.073 110 R HA -0.196 4.152 4.340 0.014 0.000 0.234 110 R C 2.277 178.565 176.300 -0.021 0.000 1.134 110 R CA 2.060 58.187 56.100 0.044 0.000 0.952 110 R CB -0.251 30.088 30.300 0.065 0.000 0.850 110 R HN 0.612 nan 8.270 nan 0.000 0.433 111 E N 0.143 120.308 120.200 -0.059 0.000 2.106 111 E HA -0.177 4.181 4.350 0.014 0.000 0.192 111 E C 2.017 178.546 176.600 -0.118 0.000 0.984 111 E CA 1.321 57.662 56.400 -0.099 0.000 0.806 111 E CB 0.109 29.715 29.700 -0.157 0.000 0.750 111 E HN 0.362 nan 8.360 nan 0.000 0.458 112 K N 0.440 120.765 120.400 -0.125 0.000 2.025 112 K HA -0.142 4.186 4.320 0.014 0.000 0.207 112 K C 2.159 178.699 176.600 -0.099 0.000 1.049 112 K CA 0.754 56.968 56.287 -0.121 0.000 0.933 112 K CB -0.135 32.293 32.500 -0.121 0.000 0.714 112 K HN 0.015 nan 8.250 nan 0.000 0.438 113 L N 1.413 122.576 121.223 -0.101 0.000 2.046 113 L HA -0.235 4.113 4.340 0.014 0.000 0.208 113 L C 2.540 179.375 176.870 -0.057 0.000 1.077 113 L CA 1.781 56.566 54.840 -0.091 0.000 0.747 113 L CB -0.819 41.176 42.059 -0.106 0.000 0.896 113 L HN 0.073 nan 8.230 nan 0.000 0.432 114 Q N -0.786 118.988 119.800 -0.044 0.000 2.084 114 Q HA -0.177 4.171 4.340 0.014 0.000 0.202 114 Q C 2.424 178.401 176.000 -0.038 0.000 0.978 114 Q CA 1.629 57.412 55.803 -0.033 0.000 0.844 114 Q CB -0.745 27.977 28.738 -0.026 0.000 0.898 114 Q HN 0.785 nan 8.270 nan 0.000 0.426 115 A N -0.198 122.590 122.820 -0.052 0.000 1.898 115 A HA -0.121 4.207 4.320 0.014 0.000 0.216 115 A C 2.449 180.008 177.584 -0.042 0.000 1.181 115 A CA 1.991 53.999 52.037 -0.048 0.000 0.620 115 A CB -0.759 18.201 19.000 -0.067 0.000 0.819 115 A HN 0.598 nan 8.150 nan 0.000 0.442 116 S N -0.002 115.669 115.700 -0.049 0.000 2.355 116 S HA -0.051 4.427 4.470 0.014 0.000 0.222 116 S C 1.790 176.366 174.600 -0.041 0.000 1.031 116 S CA 1.426 59.600 58.200 -0.044 0.000 0.993 116 S CB -0.430 62.742 63.200 -0.048 0.000 0.859 116 S HN 0.500 nan 8.310 nan 0.000 0.453 117 L N 0.998 122.195 121.223 -0.043 0.000 2.217 117 L HA 0.028 4.376 4.340 0.014 0.000 0.211 117 L C 2.438 179.290 176.870 -0.030 0.000 1.107 117 L CA 0.938 55.754 54.840 -0.040 0.000 0.783 117 L CB -0.323 41.709 42.059 -0.045 0.000 0.919 117 L HN 0.228 nan 8.230 nan 0.000 0.442 118 K N 0.089 120.474 120.400 -0.025 0.000 2.288 118 K HA -0.066 4.262 4.320 0.014 0.000 0.201 118 K C 1.135 177.725 176.600 -0.015 0.000 1.048 118 K CA 0.761 57.038 56.287 -0.017 0.000 0.956 118 K CB 0.204 32.696 32.500 -0.013 0.000 0.746 118 K HN 0.290 nan 8.250 nan 0.000 0.461 119 N N 0.961 119.649 118.700 -0.021 0.000 2.238 119 N HA 0.057 4.805 4.740 0.014 0.000 0.222 119 N C -0.910 174.585 175.510 -0.026 0.000 1.133 119 N CA 0.109 53.147 53.050 -0.020 0.000 0.854 119 N CB 0.452 38.928 38.487 -0.020 0.000 1.041 119 N HN 0.214 nan 8.380 nan 0.000 0.510 120 N N 0.325 119.007 118.700 -0.029 0.000 2.741 120 N HA -0.170 4.578 4.740 0.014 0.000 0.250 120 N C -0.900 174.577 175.510 -0.054 0.000 1.115 120 N CA 0.213 53.242 53.050 -0.036 0.000 0.724 120 N CB -1.092 37.379 38.487 -0.027 0.000 1.090 120 N HN 0.263 nan 8.380 nan 0.000 0.558 121 L N 0.693 121.882 121.223 -0.056 0.000 2.334 121 L HA 0.326 4.675 4.340 0.014 0.000 0.277 121 L C 0.679 177.496 176.870 -0.088 0.000 1.075 121 L CA -0.410 54.385 54.840 -0.074 0.000 0.804 121 L CB 0.957 42.989 42.059 -0.046 0.000 1.174 121 L HN 0.005 nan 8.230 nan 0.000 0.438 122 K N 2.212 122.518 120.400 -0.158 0.000 2.234 122 K HA 0.608 4.936 4.320 0.014 0.000 0.282 122 K C -0.474 176.148 176.600 0.038 0.000 1.039 122 K CA -0.390 55.818 56.287 -0.131 0.000 0.928 122 K CB 1.507 33.777 32.500 -0.384 0.000 1.039 122 K HN 0.663 nan 8.250 nan 0.000 0.470 123 A N 2.555 125.414 122.820 0.065 0.000 2.331 123 A HA 0.445 4.773 4.320 0.014 0.000 0.320 123 A C -0.641 176.976 177.584 0.054 0.000 1.138 123 A CA -0.762 51.313 52.037 0.063 0.000 0.790 123 A CB 1.054 20.032 19.000 -0.037 0.000 1.206 123 A HN 0.454 nan 8.150 nan 0.000 0.470 124 V N 3.777 123.723 119.914 0.054 0.000 2.304 124 V HA 0.296 4.424 4.120 0.014 0.000 0.269 124 V C -0.240 175.780 176.094 -0.124 0.000 1.036 124 V CA -0.365 61.901 62.300 -0.057 0.000 0.840 124 V CB 0.840 32.632 31.823 -0.053 0.000 1.036 124 V HN 0.596 nan 8.190 nan 0.000 0.466 125 V N 4.234 124.062 119.914 -0.143 0.000 2.370 125 V HA 0.377 4.506 4.120 0.014 0.000 0.279 125 V C 0.198 176.219 176.094 -0.121 0.000 1.029 125 V CA -0.445 61.733 62.300 -0.202 0.000 0.870 125 V CB 1.312 32.870 31.823 -0.442 0.000 0.984 125 V HN 0.898 nan 8.190 nan 0.000 0.451 126 C N 5.915 125.142 119.300 -0.122 0.000 2.366 126 C HA 0.954 5.422 4.460 0.014 0.000 0.345 126 C C -0.199 174.797 174.990 0.011 0.000 1.209 126 C CA -0.681 58.224 59.018 -0.189 0.000 2.050 126 C CB 0.213 27.832 27.740 -0.201 0.000 2.359 126 C HN 0.896 nan 8.230 nan 0.000 0.527 127 F N -0.476 119.475 119.950 0.001 0.000 2.741 127 F HA 0.889 5.423 4.527 0.011 0.000 0.311 127 F C -0.235 175.610 175.800 0.075 0.000 1.149 127 F CA -0.446 57.592 58.000 0.062 0.000 0.930 127 F CB 1.096 40.197 39.000 0.167 0.000 1.312 127 F HN 1.009 nan 8.300 nan 0.000 0.450 128 G N 0.457 109.464 108.800 0.344 0.000 2.361 128 G HA2 0.451 4.419 3.960 0.014 0.000 0.299 128 G HA3 0.451 4.419 3.960 0.014 0.000 0.299 128 G C -2.431 172.612 174.900 0.237 0.000 1.544 128 G CA -0.771 44.501 45.100 0.285 0.000 0.860 128 G HN 1.021 nan 8.290 nan 0.000 0.610 129 E N 0.196 120.582 120.200 0.311 0.000 2.214 129 E HA 0.664 5.022 4.350 0.014 0.000 0.274 129 E C 0.596 177.332 176.600 0.226 0.000 0.977 129 E CA -0.075 56.468 56.400 0.238 0.000 0.827 129 E CB 1.686 31.525 29.700 0.232 0.000 1.130 129 E HN 0.844 nan 8.360 nan 0.000 0.394 130 S N 2.333 118.122 115.700 0.147 0.000 2.641 130 S HA 0.057 4.535 4.470 0.014 0.000 0.261 130 S C 1.213 175.929 174.600 0.193 0.000 1.257 130 S CA -0.459 57.821 58.200 0.133 0.000 0.983 130 S CB 0.520 63.758 63.200 0.064 0.000 0.990 130 S HN 0.578 nan 8.310 nan 0.000 0.572 131 L N 1.131 122.462 121.223 0.179 0.000 2.056 131 L HA 0.111 4.459 4.340 0.014 0.000 0.207 131 L C 3.027 179.955 176.870 0.097 0.000 1.078 131 L CA 2.621 57.577 54.840 0.194 0.000 0.749 131 L CB -1.692 40.467 42.059 0.167 0.000 0.901 131 L HN 0.992 nan 8.230 nan 0.000 0.433 132 E N -0.823 119.417 120.200 0.066 0.000 2.153 132 E HA -0.275 4.083 4.350 0.014 0.000 0.194 132 E C 2.014 178.628 176.600 0.024 0.000 0.988 132 E CA 1.672 58.093 56.400 0.036 0.000 0.811 132 E CB -0.777 28.939 29.700 0.026 0.000 0.746 132 E HN 0.804 nan 8.360 nan 0.000 0.466 133 Q N -1.209 118.612 119.800 0.035 0.000 2.137 133 Q HA 0.000 4.348 4.340 0.014 0.000 0.198 133 Q C 2.466 178.463 176.000 -0.005 0.000 0.960 133 Q CA 1.204 57.022 55.803 0.023 0.000 0.847 133 Q CB 0.043 28.809 28.738 0.047 0.000 0.915 133 Q HN 0.530 nan 8.270 nan 0.000 0.448 134 R N 1.193 121.677 120.500 -0.025 0.000 2.090 134 R HA -0.118 4.230 4.340 0.014 0.000 0.228 134 R C 1.586 177.816 176.300 -0.116 0.000 1.110 134 R CA 1.240 57.262 56.100 -0.129 0.000 0.973 134 R CB 0.138 30.245 30.300 -0.321 0.000 0.869 134 R HN 0.221 nan 8.270 nan 0.000 0.440 135 E N 0.203 120.364 120.200 -0.065 0.000 2.204 135 E HA -0.183 4.175 4.350 0.014 0.000 0.194 135 E C 1.451 178.030 176.600 -0.036 0.000 0.989 135 E CA 0.903 57.276 56.400 -0.046 0.000 0.824 135 E CB 0.135 29.828 29.700 -0.013 0.000 0.756 135 E HN 0.491 nan 8.360 nan 0.000 0.477 136 Q N -0.520 119.263 119.800 -0.028 0.000 2.322 136 Q HA 0.047 4.395 4.340 0.014 0.000 0.203 136 Q C 0.292 176.274 176.000 -0.030 0.000 0.923 136 Q CA 0.409 56.199 55.803 -0.022 0.000 0.949 136 Q CB -0.046 28.685 28.738 -0.012 0.000 1.039 136 Q HN 0.460 nan 8.270 nan 0.000 0.496 137 N N -0.480 118.192 118.700 -0.047 0.000 2.740 137 N HA -0.241 4.507 4.740 0.014 0.000 0.248 137 N C 0.358 175.843 175.510 -0.042 0.000 1.062 137 N CA 1.178 54.196 53.050 -0.054 0.000 0.704 137 N CB -2.479 35.981 38.487 -0.046 0.000 0.968 137 N HN 0.409 nan 8.380 nan 0.000 0.547 138 K N -0.731 119.649 120.400 -0.035 0.000 2.758 138 K HA 0.570 4.899 4.320 0.014 0.000 0.208 138 K C 1.805 178.399 176.600 -0.008 0.000 1.091 138 K CA 0.917 57.193 56.287 -0.020 0.000 1.059 138 K CB -0.668 31.826 32.500 -0.010 0.000 0.801 138 K HN 0.598 nan 8.250 nan 0.000 0.470 139 T N 1.002 115.544 114.554 -0.021 0.000 2.674 139 T HA -0.048 4.310 4.350 0.014 0.000 0.265 139 T C 1.908 176.617 174.700 0.014 0.000 1.039 139 T CA 1.613 63.717 62.100 0.007 0.000 1.150 139 T CB -0.274 68.576 68.868 -0.030 0.000 0.864 139 T HN 0.499 nan 8.240 nan 0.000 0.427 140 I N 0.782 121.342 120.570 -0.017 0.000 2.252 140 I HA -0.119 4.059 4.170 0.014 0.000 0.245 140 I C 2.724 178.824 176.117 -0.030 0.000 1.102 140 I CA 1.219 62.502 61.300 -0.029 0.000 1.385 140 I CB -0.369 37.608 38.000 -0.038 0.000 1.064 140 I HN 0.327 nan 8.210 nan 0.000 0.414 141 E N 0.946 121.131 120.200 -0.024 0.000 2.085 141 E HA -0.204 4.154 4.350 0.014 0.000 0.194 141 E C 2.310 178.898 176.600 -0.021 0.000 0.994 141 E CA 1.544 57.929 56.400 -0.025 0.000 0.801 141 E CB 0.172 29.860 29.700 -0.020 0.000 0.743 141 E HN 0.280 nan 8.360 nan 0.000 0.453 142 V N 0.916 120.831 119.914 0.002 0.000 2.323 142 V HA -0.227 3.901 4.120 0.014 0.000 0.244 142 V C 2.333 178.435 176.094 0.014 0.000 1.041 142 V CA 1.492 63.804 62.300 0.021 0.000 1.025 142 V CB -0.304 31.553 31.823 0.056 0.000 0.656 142 V HN 0.306 nan 8.190 nan 0.000 0.451 143 I N 0.004 120.588 120.570 0.024 0.000 2.286 143 I HA -0.222 3.956 4.170 0.014 0.000 0.248 143 I C 2.513 178.526 176.117 -0.174 0.000 1.115 143 I CA 1.714 63.001 61.300 -0.021 0.000 1.392 143 I CB -0.575 37.456 38.000 0.052 0.000 1.065 143 I HN 0.317 nan 8.210 nan 0.000 0.418 144 T N -0.176 114.301 114.554 -0.130 0.000 2.684 144 T HA -0.244 4.114 4.350 0.014 0.000 0.267 144 T C 2.108 176.706 174.700 -0.170 0.000 1.036 144 T CA 1.739 63.744 62.100 -0.158 0.000 1.148 144 T CB -0.259 68.546 68.868 -0.105 0.000 0.863 144 T HN 0.187 nan 8.240 nan 0.000 0.436 145 K N 0.905 121.237 120.400 -0.114 0.000 2.097 145 K HA -0.071 4.257 4.320 0.014 0.000 0.206 145 K C 2.436 178.968 176.600 -0.113 0.000 1.049 145 K CA 1.346 57.577 56.287 -0.093 0.000 0.933 145 K CB -0.539 31.934 32.500 -0.046 0.000 0.717 145 K HN 0.614 nan 8.250 nan 0.000 0.442 146 Q N -0.643 119.085 119.800 -0.120 0.000 2.083 146 Q HA -0.022 4.326 4.340 0.014 0.000 0.198 146 Q C 2.226 178.064 176.000 -0.271 0.000 0.969 146 Q CA 1.687 57.438 55.803 -0.086 0.000 0.838 146 Q CB -0.068 28.675 28.738 0.008 0.000 0.900 146 Q HN 0.321 nan 8.270 nan 0.000 0.436 147 V N 1.165 120.735 119.914 -0.573 0.000 2.323 147 V HA -0.208 3.920 4.120 0.014 0.000 0.244 147 V C 1.884 177.411 176.094 -0.944 0.000 1.041 147 V CA 1.584 63.287 62.300 -0.995 0.000 1.025 147 V CB -0.349 30.999 31.823 -0.792 0.000 0.656 147 V HN 0.248 nan 8.190 nan 0.000 0.451 148 K N 0.348 120.447 120.400 -0.501 0.000 2.442 148 K HA -0.057 4.272 4.320 0.014 0.000 0.198 148 K C 2.094 178.528 176.600 -0.277 0.000 1.044 148 K CA 1.065 57.149 56.287 -0.338 0.000 0.948 148 K CB -0.280 32.098 32.500 -0.203 0.000 0.762 148 K HN 0.493 nan 8.250 nan 0.000 0.472 149 A N 0.730 123.388 122.820 -0.270 0.000 2.067 149 A HA -0.113 4.215 4.320 0.014 0.000 0.219 149 A C 1.563 179.154 177.584 0.011 0.000 1.158 149 A CA 1.142 53.132 52.037 -0.079 0.000 0.661 149 A CB -0.334 18.691 19.000 0.041 0.000 0.801 149 A HN 0.496 nan 8.150 nan 0.000 0.452 150 F N -5.139 114.777 119.950 -0.058 0.000 2.925 150 F HA 0.348 4.882 4.527 0.012 0.000 0.359 150 F C 1.131 176.900 175.800 -0.053 0.000 1.038 150 F CA 0.050 58.020 58.000 -0.050 0.000 1.130 150 F CB -0.088 38.886 39.000 -0.043 0.000 1.093 150 F HN -0.124 nan 8.300 nan 0.000 0.561 151 V N 3.065 122.739 119.914 -0.400 0.000 2.594 151 V HA -0.230 3.898 4.120 0.014 0.000 0.253 151 V C 2.139 178.210 176.094 -0.038 0.000 1.069 151 V CA 2.817 64.982 62.300 -0.225 0.000 1.082 151 V CB -0.555 31.075 31.823 -0.322 0.000 0.680 151 V HN 0.612 nan 8.190 nan 0.000 0.469 152 D N -0.714 119.666 120.400 -0.034 0.000 2.269 152 D HA -0.177 4.471 4.640 0.014 0.000 0.208 152 D C 1.927 178.238 176.300 0.019 0.000 0.963 152 D CA 0.972 54.976 54.000 0.007 0.000 0.864 152 D CB -0.248 40.548 40.800 -0.006 0.000 0.936 152 D HN 0.506 nan 8.370 nan 0.000 0.505 153 L N 0.497 121.733 121.223 0.021 0.000 2.291 153 L HA 0.077 4.426 4.340 0.014 0.000 0.214 153 L C 1.243 178.092 176.870 -0.036 0.000 1.120 153 L CA 0.158 55.005 54.840 0.010 0.000 0.799 153 L CB -0.288 41.790 42.059 0.033 0.000 0.925 153 L HN -0.092 nan 8.230 nan 0.000 0.446 154 I N 2.011 122.525 120.570 -0.093 0.000 2.664 154 I HA -0.115 4.064 4.170 0.014 0.000 0.284 154 I C 0.992 176.957 176.117 -0.254 0.000 1.154 154 I CA -0.020 61.098 61.300 -0.303 0.000 1.402 154 I CB 0.368 37.954 38.000 -0.691 0.000 1.395 154 I HN 0.229 nan 8.210 nan 0.000 0.545 155 D N 4.488 124.787 120.400 -0.168 0.000 2.323 155 D HA -0.036 4.612 4.640 0.014 0.000 0.218 155 D C 0.526 176.842 176.300 0.026 0.000 0.973 155 D CA 0.418 54.404 54.000 -0.024 0.000 0.890 155 D CB 0.078 40.874 40.800 -0.006 0.000 1.011 155 D HN 0.370 nan 8.370 nan 0.000 0.499 156 N N -0.372 118.290 118.700 -0.064 0.000 2.354 156 N HA 0.161 4.910 4.740 0.014 0.000 0.287 156 N C -1.105 174.372 175.510 -0.055 0.000 1.016 156 N CA -0.584 52.488 53.050 0.036 0.000 0.871 156 N CB 1.144 39.648 38.487 0.029 0.000 1.299 156 N HN -0.137 nan 8.380 nan 0.000 0.482 157 F N 0.750 120.721 119.950 0.035 0.000 2.732 157 F HA 0.235 4.770 4.527 0.014 0.000 0.303 157 F C 1.200 177.028 175.800 0.046 0.000 1.110 157 F CA -0.142 57.882 58.000 0.040 0.000 1.355 157 F CB 0.503 39.523 39.000 0.034 0.000 1.081 157 F HN 0.409 nan 8.300 nan 0.000 0.565 158 D N -0.941 119.555 120.400 0.161 0.000 2.355 158 D HA 0.009 4.657 4.640 0.014 0.000 0.206 158 D C 1.254 177.617 176.300 0.104 0.000 1.010 158 D CA 0.640 54.718 54.000 0.130 0.000 0.875 158 D CB -0.169 40.702 40.800 0.118 0.000 0.966 158 D HN 0.355 nan 8.370 nan 0.000 0.512 159 N N -0.242 118.488 118.700 0.049 0.000 2.325 159 N HA 0.052 4.800 4.740 0.014 0.000 0.182 159 N C -0.281 175.229 175.510 0.000 0.000 1.088 159 N CA 0.040 53.103 53.050 0.023 0.000 0.879 159 N CB 1.446 39.922 38.487 -0.018 0.000 0.983 159 N HN -0.136 nan 8.380 nan 0.000 0.471 160 V N 2.119 122.009 119.914 -0.040 0.000 2.384 160 V HA 0.379 4.507 4.120 0.014 0.000 0.287 160 V C -0.628 175.444 176.094 -0.037 0.000 1.020 160 V CA -0.639 61.627 62.300 -0.056 0.000 0.850 160 V CB 1.434 33.185 31.823 -0.121 0.000 0.987 160 V HN 0.023 nan 8.190 nan 0.000 0.436 161 I N 5.932 126.453 120.570 -0.081 0.000 2.378 161 I HA 0.445 4.623 4.170 0.014 0.000 0.291 161 I C -0.171 175.885 176.117 -0.101 0.000 0.992 161 I CA -0.049 61.144 61.300 -0.179 0.000 1.154 161 I CB 1.584 39.247 38.000 -0.561 0.000 1.315 161 I HN 0.373 nan 8.210 nan 0.000 0.448 162 L N 6.287 127.502 121.223 -0.015 0.000 2.343 162 L HA 0.685 5.033 4.340 0.014 0.000 0.275 162 L C -0.632 176.166 176.870 -0.119 0.000 1.056 162 L CA -0.924 53.956 54.840 0.065 0.000 0.804 162 L CB 1.493 43.735 42.059 0.306 0.000 1.203 162 L HN 0.241 nan 8.230 nan 0.000 0.440 163 V N 2.221 121.937 119.914 -0.329 0.000 2.525 163 V HA 0.229 4.358 4.120 0.014 0.000 0.299 163 V C -1.083 174.583 176.094 -0.714 0.000 1.034 163 V CA -0.655 61.422 62.300 -0.372 0.000 0.863 163 V CB 1.775 33.445 31.823 -0.256 0.000 0.999 163 V HN 0.465 nan 8.190 nan 0.000 0.423 164 Y N 4.099 124.059 120.300 -0.567 0.000 2.350 164 Y HA 0.504 5.062 4.550 0.013 0.000 0.340 164 Y C 0.264 175.993 175.900 -0.286 0.000 1.006 164 Y CA -0.691 57.131 58.100 -0.463 0.000 1.166 164 Y CB 1.100 39.476 38.460 -0.139 0.000 1.168 164 Y HN 0.682 nan 8.280 nan 0.000 0.502 165 E N 8.708 128.440 120.200 -0.780 0.000 2.102 165 E HA 0.250 4.608 4.350 0.014 0.000 0.263 165 E C -2.582 173.509 176.600 -0.849 0.000 0.894 165 E CA -2.265 53.685 56.400 -0.751 0.000 0.746 165 E CB 1.060 30.461 29.700 -0.498 0.000 1.129 165 E HN 0.479 nan 8.360 nan 0.000 0.416 166 P HA 0.042 nan 4.420 nan 0.000 0.249 166 P C 0.413 177.389 177.300 -0.540 0.000 1.737 166 P CA 0.153 62.859 63.100 -0.656 0.000 1.128 166 P CB -0.004 31.282 31.700 -0.691 0.000 1.942 167 L N 0.837 121.919 121.223 -0.235 0.000 2.450 167 L HA -0.073 4.275 4.340 0.014 0.000 0.224 167 L C 1.959 178.803 176.870 -0.044 0.000 1.149 167 L CA 0.826 55.583 54.840 -0.139 0.000 0.816 167 L CB -0.713 41.312 42.059 -0.057 0.000 0.932 167 L HN 0.475 nan 8.230 nan 0.000 0.449 168 W N 0.011 121.297 121.300 -0.023 0.000 2.800 168 W HA 0.197 4.863 4.660 0.010 0.000 0.249 168 W C 1.077 177.604 176.519 0.013 0.000 1.294 168 W CA 0.562 57.912 57.345 0.009 0.000 1.402 168 W CB -0.373 29.113 29.460 0.042 0.000 1.126 168 W HN 0.130 nan 8.180 nan 0.000 0.652 169 A N 0.771 123.192 122.820 -0.664 0.000 2.589 169 A HA 0.436 4.764 4.320 0.014 0.000 0.283 169 A C -0.160 177.215 177.584 -0.350 0.000 1.187 169 A CA -0.317 51.341 52.037 -0.633 0.000 0.957 169 A CB -0.447 17.855 19.000 -1.164 0.000 1.175 169 A HN 0.162 nan 8.150 nan 0.000 0.532 170 I N -0.236 120.185 120.570 -0.248 0.000 2.420 170 I HA 0.503 4.682 4.170 0.014 0.000 0.282 170 I C 1.194 177.260 176.117 -0.085 0.000 1.019 170 I CA 0.179 61.383 61.300 -0.160 0.000 1.130 170 I CB 1.449 39.344 38.000 -0.175 0.000 1.262 170 I HN 0.334 nan 8.210 nan 0.000 0.454 171 G N 3.848 112.614 108.800 -0.056 0.000 2.225 171 G HA2 -0.367 3.601 3.960 0.014 0.000 0.254 171 G HA3 -0.367 3.601 3.960 0.014 0.000 0.254 171 G C 0.987 175.881 174.900 -0.010 0.000 0.988 171 G CA 0.849 45.935 45.100 -0.023 0.000 0.625 171 G HN 0.602 nan 8.290 nan 0.000 0.527 172 T N -1.953 112.594 114.554 -0.012 0.000 3.043 172 T HA 0.408 4.766 4.350 0.014 0.000 0.263 172 T C 2.437 177.151 174.700 0.023 0.000 1.094 172 T CA 1.808 63.919 62.100 0.017 0.000 1.127 172 T CB 0.173 69.069 68.868 0.047 0.000 0.905 172 T HN 2.267 nan 8.240 nan 0.000 0.490 173 G N 0.873 109.677 108.800 0.007 0.000 2.144 173 G HA2 -0.139 3.829 3.960 0.014 0.000 0.218 173 G HA3 -0.139 3.829 3.960 0.014 0.000 0.218 173 G C -0.097 174.819 174.900 0.026 0.000 0.988 173 G CA -0.218 44.891 45.100 0.014 0.000 0.659 173 G HN 0.546 nan 8.290 nan 0.000 0.522 174 K N 0.514 120.929 120.400 0.026 0.000 2.221 174 K HA 0.773 5.101 4.320 0.014 0.000 0.243 174 K C -0.099 176.483 176.600 -0.029 0.000 0.968 174 K CA -0.285 56.039 56.287 0.061 0.000 0.846 174 K CB 1.540 34.158 32.500 0.197 0.000 1.141 174 K HN 0.127 nan 8.250 nan 0.000 0.434 175 T N 0.459 115.025 114.554 0.019 0.000 2.855 175 T HA 0.576 4.934 4.350 0.014 0.000 0.281 175 T C -0.656 174.038 174.700 -0.011 0.000 1.007 175 T CA -0.750 61.331 62.100 -0.031 0.000 1.009 175 T CB 1.644 70.522 68.868 0.016 0.000 0.983 175 T HN 0.518 nan 8.240 nan 0.000 0.455 176 A N 2.837 125.598 122.820 -0.100 0.000 2.256 176 A HA 0.648 4.976 4.320 0.014 0.000 0.317 176 A C 0.735 178.360 177.584 0.068 0.000 1.318 176 A CA -0.847 51.217 52.037 0.045 0.000 0.894 176 A CB -0.033 18.922 19.000 -0.075 0.000 1.165 176 A HN 0.880 nan 8.150 nan 0.000 0.525 177 T N 0.975 115.599 114.554 0.116 0.000 2.860 177 T HA 0.350 4.709 4.350 0.014 0.000 0.299 177 T C -1.797 172.884 174.700 -0.031 0.000 1.045 177 T CA -1.196 60.924 62.100 0.033 0.000 1.071 177 T CB 0.547 69.448 68.868 0.055 0.000 0.985 177 T HN 0.284 nan 8.240 nan 0.000 0.537 178 P HA -0.087 nan 4.420 nan 0.000 0.219 178 P C 1.398 178.655 177.300 -0.072 0.000 1.146 178 P CA 0.901 63.920 63.100 -0.135 0.000 0.808 178 P CB 0.119 31.759 31.700 -0.101 0.000 0.779 179 E N 0.151 120.342 120.200 -0.016 0.000 2.046 179 E HA -0.184 4.174 4.350 0.014 0.000 0.190 179 E C 2.034 178.663 176.600 0.047 0.000 0.982 179 E CA 1.464 57.870 56.400 0.011 0.000 0.800 179 E CB -0.773 28.939 29.700 0.019 0.000 0.756 179 E HN 0.203 nan 8.360 nan 0.000 0.449 180 Q N -0.454 119.404 119.800 0.095 0.000 2.167 180 Q HA -0.039 4.309 4.340 0.014 0.000 0.202 180 Q C 2.044 178.189 176.000 0.242 0.000 0.970 180 Q CA 1.335 57.243 55.803 0.176 0.000 0.855 180 Q CB -0.123 28.788 28.738 0.288 0.000 0.911 180 Q HN 0.390 nan 8.270 nan 0.000 0.438 181 A N 0.605 123.541 122.820 0.195 0.000 1.897 181 A HA -0.230 4.098 4.320 0.014 0.000 0.215 181 A C 2.027 179.690 177.584 0.132 0.000 1.181 181 A CA 1.452 53.640 52.037 0.251 0.000 0.620 181 A CB -0.462 18.513 19.000 -0.042 0.000 0.821 181 A HN 0.273 nan 8.150 nan 0.000 0.443 182 Q N 0.304 120.106 119.800 0.004 0.000 2.096 182 Q HA -0.107 4.242 4.340 0.014 0.000 0.204 182 Q C 1.758 177.805 176.000 0.078 0.000 0.982 182 Q CA 1.871 57.678 55.803 0.007 0.000 0.850 182 Q CB -0.640 28.089 28.738 -0.016 0.000 0.901 182 Q HN 0.631 nan 8.270 nan 0.000 0.422 183 L N -0.765 120.499 121.223 0.067 0.000 2.083 183 L HA -0.155 4.193 4.340 0.014 0.000 0.209 183 L C 2.254 179.144 176.870 0.034 0.000 1.083 183 L CA 0.900 55.769 54.840 0.047 0.000 0.752 183 L CB -0.378 41.703 42.059 0.036 0.000 0.899 183 L HN 0.150 nan 8.230 nan 0.000 0.433 184 V N -1.281 118.651 119.914 0.029 0.000 2.407 184 V HA -0.257 3.872 4.120 0.014 0.000 0.245 184 V C 2.378 178.448 176.094 -0.039 0.000 1.041 184 V CA 1.426 63.662 62.300 -0.106 0.000 1.040 184 V CB -0.729 30.819 31.823 -0.458 0.000 0.671 184 V HN 0.456 nan 8.190 nan 0.000 0.455 185 H N 0.060 119.097 119.070 -0.056 0.000 2.387 185 H HA -0.191 4.373 4.556 0.013 0.000 0.299 185 H C 2.542 177.887 175.328 0.030 0.000 1.099 185 H CA 2.017 58.082 56.048 0.028 0.000 1.315 185 H CB 0.162 29.972 29.762 0.080 0.000 1.380 185 H HN 0.324 nan 8.280 nan 0.000 0.513 186 K N 0.994 121.475 120.400 0.135 0.000 2.097 186 K HA -0.107 4.221 4.320 0.014 0.000 0.206 186 K C 1.931 178.549 176.600 0.031 0.000 1.049 186 K CA 1.155 57.485 56.287 0.071 0.000 0.933 186 K CB -0.017 32.514 32.500 0.051 0.000 0.717 186 K HN 0.375 nan 8.250 nan 0.000 0.442 187 E N 0.310 120.516 120.200 0.010 0.000 2.106 187 E HA -0.023 4.335 4.350 0.014 0.000 0.192 187 E C 2.095 178.679 176.600 -0.026 0.000 0.984 187 E CA 1.491 57.880 56.400 -0.018 0.000 0.806 187 E CB -0.330 29.348 29.700 -0.037 0.000 0.750 187 E HN 0.542 nan 8.360 nan 0.000 0.458 188 I N 0.622 121.181 120.570 -0.018 0.000 2.179 188 I HA -0.258 3.920 4.170 0.014 0.000 0.242 188 I C 2.742 178.863 176.117 0.007 0.000 1.088 188 I CA 1.107 62.403 61.300 -0.007 0.000 1.357 188 I CB -0.248 37.784 38.000 0.054 0.000 1.051 188 I HN -0.011 nan 8.210 nan 0.000 0.409 189 R N 1.093 121.609 120.500 0.027 0.000 2.120 189 R HA -0.184 4.164 4.340 0.014 0.000 0.234 189 R C 2.334 178.636 176.300 0.004 0.000 1.123 189 R CA 1.326 57.445 56.100 0.031 0.000 0.975 189 R CB -0.064 30.265 30.300 0.048 0.000 0.866 189 R HN 0.233 nan 8.270 nan 0.000 0.446 190 K N 0.388 120.784 120.400 -0.007 0.000 2.097 190 K HA -0.096 4.232 4.320 0.014 0.000 0.205 190 K C 1.921 178.500 176.600 -0.035 0.000 1.050 190 K CA 1.191 57.465 56.287 -0.021 0.000 0.938 190 K CB 0.001 32.488 32.500 -0.020 0.000 0.718 190 K HN 0.168 nan 8.250 nan 0.000 0.442 191 I N 0.601 121.143 120.570 -0.046 0.000 2.226 191 I HA -0.269 3.909 4.170 0.014 0.000 0.245 191 I C 2.105 178.187 176.117 -0.060 0.000 1.100 191 I CA 0.865 62.123 61.300 -0.070 0.000 1.374 191 I CB -0.103 37.830 38.000 -0.113 0.000 1.057 191 I HN -0.040 nan 8.210 nan 0.000 0.413 192 V N 0.508 120.403 119.914 -0.031 0.000 2.358 192 V HA -0.298 3.830 4.120 0.014 0.000 0.246 192 V C 2.652 178.728 176.094 -0.030 0.000 1.047 192 V CA 2.028 64.333 62.300 0.007 0.000 1.035 192 V CB -0.799 31.068 31.823 0.072 0.000 0.658 192 V HN 0.374 nan 8.190 nan 0.000 0.452 193 K N -0.183 120.191 120.400 -0.044 0.000 2.032 193 K HA -0.225 4.103 4.320 0.014 0.000 0.209 193 K C 1.815 178.381 176.600 -0.056 0.000 1.048 193 K CA 2.042 58.292 56.287 -0.061 0.000 0.927 193 K CB -0.834 31.637 32.500 -0.047 0.000 0.712 193 K HN 0.696 nan 8.250 nan 0.000 0.441 194 D N -0.570 119.802 120.400 -0.046 0.000 2.347 194 D HA -0.028 4.620 4.640 0.014 0.000 0.215 194 D C 1.686 177.962 176.300 -0.041 0.000 0.976 194 D CA 1.759 55.734 54.000 -0.043 0.000 0.884 194 D CB 0.242 41.017 40.800 -0.041 0.000 0.915 194 D HN 0.736 nan 8.370 nan 0.000 0.526 195 T N -3.565 110.965 114.554 -0.040 0.000 2.978 195 T HA 0.060 4.418 4.350 0.014 0.000 0.248 195 T C 1.960 176.654 174.700 -0.010 0.000 1.018 195 T CA -0.006 62.075 62.100 -0.030 0.000 1.026 195 T CB -0.047 68.795 68.868 -0.043 0.000 1.032 195 T HN 0.074 nan 8.240 nan 0.000 0.485 196 C N 0.765 120.055 119.300 -0.016 0.000 3.294 196 C HA 0.764 5.232 4.460 0.014 0.000 0.441 196 C C 1.329 176.249 174.990 -0.118 0.000 1.364 196 C CA -0.026 58.982 59.018 -0.015 0.000 2.059 196 C CB 0.030 27.822 27.740 0.087 0.000 2.925 196 C HN 1.021 nan 8.230 nan 0.000 0.633 197 G N 0.108 108.830 108.800 -0.130 0.000 2.375 197 G HA2 0.352 4.320 3.960 0.014 0.000 0.663 197 G HA3 0.352 4.320 3.960 0.014 0.000 0.663 197 G C 0.077 174.883 174.900 -0.156 0.000 1.391 197 G CA 0.478 45.496 45.100 -0.137 0.000 0.949 197 G HN 0.236 nan 8.290 nan 0.000 0.646 198 E N 0.313 120.446 120.200 -0.112 0.000 2.106 198 E HA -0.031 4.327 4.350 0.014 0.000 0.192 198 E C 2.196 178.729 176.600 -0.112 0.000 0.984 198 E CA 1.982 58.326 56.400 -0.094 0.000 0.806 198 E CB -0.283 29.379 29.700 -0.063 0.000 0.750 198 E HN 0.828 nan 8.360 nan 0.000 0.458 199 K N -0.737 119.587 120.400 -0.126 0.000 2.155 199 K HA -0.164 4.164 4.320 0.014 0.000 0.203 199 K C 2.448 178.929 176.600 -0.198 0.000 1.052 199 K CA 1.349 57.561 56.287 -0.125 0.000 0.948 199 K CB 0.066 32.506 32.500 -0.100 0.000 0.728 199 K HN 0.277 nan 8.250 nan 0.000 0.448 200 Q N -0.201 119.385 119.800 -0.356 0.000 2.123 200 Q HA 0.010 4.358 4.340 0.014 0.000 0.199 200 Q C 1.807 177.505 176.000 -0.504 0.000 0.966 200 Q CA 1.526 56.885 55.803 -0.740 0.000 0.845 200 Q CB -0.099 27.802 28.738 -1.394 0.000 0.907 200 Q HN 0.365 nan 8.270 nan 0.000 0.439 201 A N 0.679 123.333 122.820 -0.276 0.000 1.968 201 A HA -0.112 4.216 4.320 0.014 0.000 0.217 201 A C 1.589 179.154 177.584 -0.031 0.000 1.169 201 A CA 1.218 53.197 52.037 -0.096 0.000 0.638 201 A CB -0.245 18.714 19.000 -0.069 0.000 0.812 201 A HN 0.276 nan 8.150 nan 0.000 0.446 202 N N -0.532 118.137 118.700 -0.052 0.000 2.467 202 N HA -0.023 4.725 4.740 0.014 0.000 0.184 202 N C 1.530 177.041 175.510 0.003 0.000 1.106 202 N CA 0.514 53.554 53.050 -0.016 0.000 0.892 202 N CB 0.063 38.534 38.487 -0.026 0.000 0.969 202 N HN 0.654 nan 8.380 nan 0.000 0.454 203 Q N 0.233 120.035 119.800 0.003 0.000 2.259 203 Q HA 0.179 4.527 4.340 0.014 0.000 0.201 203 Q C 0.714 176.788 176.000 0.124 0.000 0.938 203 Q CA 0.071 55.909 55.803 0.059 0.000 0.872 203 Q CB 0.795 29.575 28.738 0.070 0.000 0.971 203 Q HN 0.271 nan 8.270 nan 0.000 0.494 204 I N 1.994 122.665 120.570 0.168 0.000 2.556 204 I HA 0.020 4.198 4.170 0.014 0.000 0.284 204 I C -0.479 175.721 176.117 0.139 0.000 1.114 204 I CA -0.256 61.174 61.300 0.215 0.000 1.418 204 I CB 0.505 38.709 38.000 0.341 0.000 1.394 204 I HN -0.047 nan 8.210 nan 0.000 0.552 205 R N 7.393 127.956 120.500 0.105 0.000 2.340 205 R HA 0.498 4.846 4.340 0.014 0.000 0.300 205 R C -0.987 175.349 176.300 0.060 0.000 1.069 205 R CA 0.118 56.266 56.100 0.080 0.000 0.984 205 R CB 0.499 30.819 30.300 0.034 0.000 1.003 205 R HN 0.528 nan 8.270 nan 0.000 0.459 206 I N 5.006 125.639 120.570 0.103 0.000 2.410 206 I HA 0.300 4.478 4.170 0.014 0.000 0.286 206 I C -0.488 175.743 176.117 0.189 0.000 1.009 206 I CA -0.556 60.789 61.300 0.075 0.000 1.111 206 I CB 1.062 39.075 38.000 0.022 0.000 1.262 206 I HN 0.267 nan 8.210 nan 0.000 0.443 207 L N 5.152 126.454 121.223 0.131 0.000 2.344 207 L HA 0.449 4.798 4.340 0.014 0.000 0.272 207 L C -0.762 176.358 176.870 0.416 0.000 1.035 207 L CA -1.042 53.937 54.840 0.231 0.000 0.807 207 L CB 1.273 43.394 42.059 0.105 0.000 1.237 207 L HN 0.455 nan 8.230 nan 0.000 0.442 208 Y N 0.302 120.794 120.300 0.320 0.000 2.383 208 Y HA 0.449 5.008 4.550 0.014 0.000 0.344 208 Y C 0.716 176.743 175.900 0.211 0.000 0.986 208 Y CA -0.651 57.651 58.100 0.336 0.000 1.175 208 Y CB 1.472 40.092 38.460 0.265 0.000 1.152 208 Y HN 0.583 nan 8.280 nan 0.000 0.511 209 G N 4.260 112.790 108.800 -0.449 0.000 3.820 209 G HA2 0.364 4.332 3.960 0.014 0.000 0.293 209 G HA3 0.364 4.332 3.960 0.014 0.000 0.293 209 G C 0.396 174.924 174.900 -0.620 0.000 1.152 209 G CA 0.110 44.967 45.100 -0.406 0.000 0.921 209 G HN 0.982 nan 8.290 nan 0.000 0.544 210 G N -0.005 108.098 108.800 -1.162 0.000 2.543 210 G HA2 0.398 4.366 3.960 0.014 0.000 0.267 210 G HA3 0.398 4.366 3.960 0.014 0.000 0.267 210 G C 0.059 174.802 174.900 -0.262 0.000 1.406 210 G CA -0.331 44.322 45.100 -0.746 0.000 1.048 210 G HN 0.154 nan 8.290 nan 0.000 0.548 211 S N -0.101 115.550 115.700 -0.081 0.000 2.465 211 S HA 0.308 4.786 4.470 0.014 0.000 0.307 211 S C -0.008 174.633 174.600 0.069 0.000 1.187 211 S CA -0.268 57.929 58.200 -0.005 0.000 1.141 211 S CB 0.115 63.303 63.200 -0.020 0.000 1.108 211 S HN 0.396 nan 8.310 nan 0.000 0.525 212 V N 5.380 125.314 119.914 0.032 0.000 2.435 212 V HA 0.514 4.642 4.120 0.014 0.000 0.290 212 V C 0.018 176.068 176.094 -0.073 0.000 1.030 212 V CA -0.891 61.381 62.300 -0.048 0.000 0.881 212 V CB 1.354 33.086 31.823 -0.152 0.000 0.983 212 V HN 0.928 nan 8.190 nan 0.000 0.445 213 N N 1.312 119.945 118.700 -0.110 0.000 3.102 213 N HA 0.334 5.083 4.740 0.014 0.000 0.299 213 N C 0.801 176.242 175.510 -0.114 0.000 1.482 213 N CA -0.192 52.814 53.050 -0.074 0.000 0.785 213 N CB 0.720 39.186 38.487 -0.035 0.000 1.680 213 N HN 0.431 nan 8.380 nan 0.000 0.594 214 T N -3.376 111.136 114.554 -0.069 0.000 2.977 214 T HA -0.066 4.292 4.350 0.014 0.000 0.271 214 T C 0.705 175.360 174.700 -0.075 0.000 1.105 214 T CA 1.054 63.109 62.100 -0.075 0.000 1.116 214 T CB -0.298 68.547 68.868 -0.038 0.000 0.878 214 T HN 0.458 nan 8.240 nan 0.000 0.509 215 E N 2.338 122.498 120.200 -0.066 0.000 2.102 215 E HA 0.001 4.359 4.350 0.014 0.000 0.190 215 E C 1.935 178.495 176.600 -0.067 0.000 0.971 215 E CA 1.163 57.530 56.400 -0.054 0.000 0.821 215 E CB -0.365 29.312 29.700 -0.038 0.000 0.777 215 E HN 0.822 nan 8.360 nan 0.000 0.460 216 N N 0.699 119.346 118.700 -0.089 0.000 2.325 216 N HA -0.070 4.678 4.740 0.014 0.000 0.182 216 N C 1.947 177.377 175.510 -0.134 0.000 1.088 216 N CA 0.771 53.764 53.050 -0.096 0.000 0.879 216 N CB -0.870 37.566 38.487 -0.086 0.000 0.983 216 N HN 0.232 nan 8.380 nan 0.000 0.471 217 C N -1.739 117.435 119.300 -0.210 0.000 2.413 217 C HA 0.014 4.482 4.460 0.014 0.000 0.277 217 C C 2.699 177.659 174.990 -0.051 0.000 1.265 217 C CA 0.771 59.585 59.018 -0.341 0.000 1.752 217 C CB -1.450 25.987 27.740 -0.506 0.000 1.998 217 C HN 0.486 nan 8.230 nan 0.000 0.489 218 S N 1.504 117.177 115.700 -0.044 0.000 2.406 218 S HA -0.098 4.381 4.470 0.014 0.000 0.228 218 S C 2.162 176.762 174.600 -0.001 0.000 1.020 218 S CA 1.722 59.919 58.200 -0.004 0.000 0.965 218 S CB -0.503 62.684 63.200 -0.022 0.000 0.798 218 S HN 0.944 nan 8.310 nan 0.000 0.488 219 S N 0.702 116.389 115.700 -0.021 0.000 2.461 219 S HA 0.147 4.625 4.470 0.014 0.000 0.228 219 S C 1.738 176.318 174.600 -0.034 0.000 1.005 219 S CA 0.426 58.609 58.200 -0.028 0.000 0.942 219 S CB -0.438 62.738 63.200 -0.039 0.000 0.776 219 S HN 0.491 nan 8.310 nan 0.000 0.514 220 L N -0.027 121.190 121.223 -0.010 0.000 2.127 220 L HA 0.268 4.616 4.340 0.014 0.000 0.203 220 L C 2.406 179.292 176.870 0.026 0.000 1.080 220 L CA 0.607 55.446 54.840 -0.002 0.000 0.768 220 L CB -0.353 41.756 42.059 0.082 0.000 0.924 220 L HN 0.275 nan 8.230 nan 0.000 0.444 221 I N -0.305 120.318 120.570 0.089 0.000 2.830 221 I HA -0.236 3.943 4.170 0.014 0.000 0.263 221 I C 2.395 178.451 176.117 -0.101 0.000 1.230 221 I CA 1.211 62.435 61.300 -0.126 0.000 1.480 221 I CB -0.126 37.767 38.000 -0.179 0.000 1.095 221 I HN 0.256 nan 8.210 nan 0.000 0.455 222 Q N -0.092 119.689 119.800 -0.031 0.000 2.167 222 Q HA -0.112 4.236 4.340 0.014 0.000 0.202 222 Q C 0.492 176.495 176.000 0.005 0.000 0.970 222 Q CA 0.589 56.391 55.803 -0.002 0.000 0.855 222 Q CB 0.154 28.891 28.738 -0.002 0.000 0.911 222 Q HN 0.453 nan 8.270 nan 0.000 0.438 223 Q N 0.472 120.260 119.800 -0.020 0.000 2.395 223 Q HA -0.105 4.243 4.340 0.014 0.000 0.271 223 Q C 0.384 176.395 176.000 0.018 0.000 1.026 223 Q CA 0.536 56.329 55.803 -0.017 0.000 0.900 223 Q CB 0.757 29.457 28.738 -0.064 0.000 1.266 223 Q HN 0.362 nan 8.270 nan 0.000 0.430 224 E N 1.488 121.708 120.200 0.033 0.000 2.150 224 E HA -0.168 4.190 4.350 0.014 0.000 0.193 224 E C -0.052 176.597 176.600 0.083 0.000 0.985 224 E CA 0.878 57.313 56.400 0.059 0.000 0.814 224 E CB 0.450 30.177 29.700 0.044 0.000 0.752 224 E HN 0.495 nan 8.360 nan 0.000 0.466 225 D N -0.223 120.226 120.400 0.082 0.000 2.363 225 D HA 0.133 4.781 4.640 0.014 0.000 0.214 225 D C -0.139 176.294 176.300 0.222 0.000 1.093 225 D CA 0.107 54.195 54.000 0.146 0.000 0.837 225 D CB 0.666 41.564 40.800 0.163 0.000 0.948 225 D HN 0.182 nan 8.370 nan 0.000 0.507 226 I N 1.640 122.251 120.570 0.069 0.000 2.328 226 I HA 0.117 4.296 4.170 0.014 0.000 0.287 226 I C 0.387 176.515 176.117 0.019 0.000 1.012 226 I CA -0.337 60.956 61.300 -0.012 0.000 1.195 226 I CB 1.477 39.315 38.000 -0.270 0.000 1.350 226 I HN -0.327 nan 8.210 nan 0.000 0.464 227 D N 5.363 125.825 120.400 0.103 0.000 2.363 227 D HA 0.307 4.955 4.640 0.014 0.000 0.214 227 D C 0.797 177.069 176.300 -0.047 0.000 1.093 227 D CA 0.331 54.442 54.000 0.185 0.000 0.837 227 D CB 1.295 42.251 40.800 0.259 0.000 0.948 227 D HN 0.808 nan 8.370 nan 0.000 0.507 228 G N 0.160 108.726 108.800 -0.391 0.000 2.350 228 G HA2 0.284 4.253 3.960 0.014 0.000 0.276 228 G HA3 0.284 4.253 3.960 0.014 0.000 0.276 228 G C -1.818 172.614 174.900 -0.779 0.000 1.313 228 G CA -1.047 43.595 45.100 -0.763 0.000 0.903 228 G HN 0.042 nan 8.290 nan 0.000 0.490 229 F N -1.113 118.942 119.950 0.174 0.000 2.613 229 F HA 0.713 5.247 4.527 0.013 0.000 0.310 229 F C -0.430 175.488 175.800 0.196 0.000 1.085 229 F CA -0.982 57.128 58.000 0.184 0.000 0.945 229 F CB 2.220 41.319 39.000 0.166 0.000 1.298 229 F HN 0.449 nan 8.300 nan 0.000 0.455 230 L N 3.419 124.829 121.223 0.312 0.000 2.287 230 L HA 0.617 4.965 4.340 0.014 0.000 0.280 230 L C -0.926 176.065 176.870 0.201 0.000 1.055 230 L CA -0.394 54.580 54.840 0.225 0.000 0.863 230 L CB 0.515 42.629 42.059 0.091 0.000 1.245 230 L HN 0.462 nan 8.230 nan 0.000 0.432 231 V N 5.405 125.477 119.914 0.263 0.000 2.498 231 V HA 0.555 4.683 4.120 0.014 0.000 0.279 231 V C 0.977 177.157 176.094 0.143 0.000 1.048 231 V CA 0.277 62.707 62.300 0.217 0.000 0.967 231 V CB 0.719 32.762 31.823 0.366 0.000 0.988 231 V HN 0.843 nan 8.190 nan 0.000 0.473 232 G N 2.333 111.197 108.800 0.106 0.000 2.756 232 G HA2 0.010 3.978 3.960 0.014 0.000 0.203 232 G HA3 0.010 3.978 3.960 0.014 0.000 0.203 232 G C 1.036 175.989 174.900 0.090 0.000 2.015 232 G CA 0.072 45.228 45.100 0.092 0.000 0.835 232 G HN 0.568 nan 8.290 nan 0.000 0.648 233 N N 1.190 119.927 118.700 0.062 0.000 2.137 233 N HA -0.138 4.610 4.740 0.014 0.000 0.190 233 N C 2.261 177.805 175.510 0.056 0.000 1.017 233 N CA 1.313 54.389 53.050 0.044 0.000 0.859 233 N CB -0.234 38.268 38.487 0.026 0.000 1.002 233 N HN 0.306 nan 8.380 nan 0.000 0.428 234 A N 0.419 123.291 122.820 0.086 0.000 2.168 234 A HA -0.038 4.290 4.320 0.014 0.000 0.215 234 A C 2.146 179.856 177.584 0.210 0.000 1.152 234 A CA 1.246 53.362 52.037 0.130 0.000 0.716 234 A CB -0.299 18.777 19.000 0.126 0.000 0.794 234 A HN 0.408 nan 8.150 nan 0.000 0.465 235 S N -0.792 114.984 115.700 0.125 0.000 2.558 235 S HA 0.171 4.650 4.470 0.014 0.000 0.217 235 S C 1.290 175.967 174.600 0.128 0.000 0.975 235 S CA 0.376 58.524 58.200 -0.087 0.000 0.912 235 S CB -0.387 62.627 63.200 -0.309 0.000 0.776 235 S HN 0.434 nan 8.310 nan 0.000 0.526 236 L N -0.046 121.193 121.223 0.027 0.000 2.567 236 L HA 0.343 4.691 4.340 0.014 0.000 0.225 236 L C 0.599 177.408 176.870 -0.101 0.000 1.119 236 L CA 0.164 54.892 54.840 -0.186 0.000 0.871 236 L CB -0.034 41.906 42.059 -0.198 0.000 1.036 236 L HN 0.120 nan 8.230 nan 0.000 0.459 237 K N -0.053 120.384 120.400 0.062 0.000 2.123 237 K HA 0.219 4.547 4.320 0.014 0.000 0.248 237 K C 0.489 177.234 176.600 0.242 0.000 0.969 237 K CA -0.501 55.843 56.287 0.096 0.000 0.882 237 K CB 1.515 34.071 32.500 0.094 0.000 1.080 237 K HN -0.088 nan 8.250 nan 0.000 0.441 238 E N 0.288 120.602 120.200 0.190 0.000 2.268 238 E HA -0.135 4.223 4.350 0.014 0.000 0.195 238 E C 1.208 177.975 176.600 0.277 0.000 0.995 238 E CA 1.095 57.661 56.400 0.276 0.000 0.836 238 E CB 0.085 29.875 29.700 0.151 0.000 0.763 238 E HN 0.575 nan 8.360 nan 0.000 0.491 239 S N 0.282 116.100 115.700 0.196 0.000 2.603 239 S HA -0.094 4.384 4.470 0.014 0.000 0.229 239 S C 1.502 176.186 174.600 0.139 0.000 0.972 239 S CA -0.059 58.220 58.200 0.132 0.000 0.935 239 S CB -0.390 62.859 63.200 0.082 0.000 0.769 239 S HN 0.272 nan 8.310 nan 0.000 0.536 240 F N 3.348 123.340 119.950 0.070 0.000 2.333 240 F HA -0.067 4.468 4.527 0.014 0.000 0.300 240 F C 2.063 177.778 175.800 -0.141 0.000 1.083 240 F CA 1.050 59.036 58.000 -0.022 0.000 1.395 240 F CB -0.390 38.626 39.000 0.026 0.000 1.056 240 F HN 0.210 nan 8.300 nan 0.000 0.529 241 V N -2.336 117.488 119.914 -0.150 0.000 2.594 241 V HA -0.228 3.900 4.120 0.014 0.000 0.253 241 V C 1.890 177.861 176.094 -0.206 0.000 1.069 241 V CA 2.190 64.368 62.300 -0.204 0.000 1.082 241 V CB -0.882 30.937 31.823 -0.006 0.000 0.680 241 V HN 0.178 nan 8.190 nan 0.000 0.469 242 D N 0.674 120.986 120.400 -0.146 0.000 2.183 242 D HA 0.039 4.687 4.640 0.014 0.000 0.203 242 D C 2.118 178.306 176.300 -0.186 0.000 0.969 242 D CA 1.505 55.431 54.000 -0.124 0.000 0.842 242 D CB -0.054 40.706 40.800 -0.067 0.000 0.957 242 D HN 0.525 nan 8.370 nan 0.000 0.484 243 I N 0.699 121.096 120.570 -0.288 0.000 2.315 243 I HA -0.181 3.998 4.170 0.014 0.000 0.248 243 I C 2.230 178.151 176.117 -0.326 0.000 1.117 243 I CA 0.662 61.761 61.300 -0.335 0.000 1.404 243 I CB -0.105 37.647 38.000 -0.414 0.000 1.071 243 I HN -0.069 nan 8.210 nan 0.000 0.419 244 I N 0.640 120.911 120.570 -0.497 0.000 2.394 244 I HA -0.232 3.946 4.170 0.014 0.000 0.251 244 I C 2.359 178.324 176.117 -0.254 0.000 1.136 244 I CA 1.246 62.289 61.300 -0.428 0.000 1.425 244 I CB -0.382 37.283 38.000 -0.557 0.000 1.079 244 I HN 0.119 nan 8.210 nan 0.000 0.425 245 K N 0.826 121.111 120.400 -0.192 0.000 2.147 245 K HA -0.139 4.189 4.320 0.014 0.000 0.205 245 K C 2.313 178.870 176.600 -0.072 0.000 1.049 245 K CA 1.722 57.946 56.287 -0.106 0.000 0.936 245 K CB -0.151 32.303 32.500 -0.077 0.000 0.722 245 K HN 0.416 nan 8.250 nan 0.000 0.446 246 S N 0.384 116.041 115.700 -0.072 0.000 2.423 246 S HA -0.047 4.431 4.470 0.014 0.000 0.231 246 S C 1.963 176.536 174.600 -0.044 0.000 1.014 246 S CA 0.846 59.025 58.200 -0.035 0.000 0.965 246 S CB 0.044 63.239 63.200 -0.008 0.000 0.785 246 S HN 0.253 nan 8.310 nan 0.000 0.495 247 A N 0.535 123.309 122.820 -0.076 0.000 2.275 247 A HA 0.523 4.851 4.320 0.014 0.000 0.212 247 A C 0.995 178.611 177.584 0.054 0.000 1.201 247 A CA -0.313 51.658 52.037 -0.110 0.000 0.843 247 A CB -0.365 18.507 19.000 -0.214 0.000 0.873 247 A HN 0.534 nan 8.150 nan 0.000 0.492 248 M N 0.000 119.604 119.600 0.006 0.000 2.572 248 M HA 0.000 4.488 4.480 0.014 0.000 0.227 248 M CA 0.000 55.316 55.300 0.026 0.000 0.988 248 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411