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 1tvf_1_A DATA FIRST_RESID 15 DATA SEQUENCE GPHTSSYAQA TNSDVTPVQA ANQYGYAGLS AAYEPTSAVN VSQTGQLLYQ DATA SEQUENCE YNIDTKWNPA SMTKLMTMYL TLEAVNKGQL SLDDTVTMTN KEYIMSTLPE DATA SEQUENCE LSNTKLYPGQ VWTIADLLQI TVSNSSNAAA LILAKKVSKN TSDFVDLMNN DATA SEQUENCE KAKAIGMKNT HFVNPTGAEN SRLRSFAPTK YKDQERTVTT ARDYAILDLH DATA SEQUENCE VIKETPKILD FTKQLAPTTH AVTYYTFNFS LEGAKMSLPG TDGLKTGSSD DATA SEQUENCE TANYNHTITT KRGKFRINQV IMGAGDYKNL GGEKQRNMMG NALMERSFDQ DATA SEQUENCE YKYVKILSKG EQRINGKKYY VENDLYDVLP SDFSKKDYKL VVEDGKVHAD DATA SEQUENCE YPREFINKDY GPPTVEVHQ 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 15 G C 0.000 174.918 174.900 0.030 0.000 0.946 15 G CA 0.000 45.123 45.100 0.039 0.000 0.502 16 P HA -0.122 nan 4.420 nan 0.000 0.218 16 P C 1.037 178.297 177.300 -0.066 0.000 1.149 16 P CA 1.429 64.489 63.100 -0.066 0.000 0.817 16 P CB 0.131 31.745 31.700 -0.143 0.000 0.785 17 H N -0.915 118.160 119.070 0.009 0.000 2.363 17 H HA -0.053 4.503 4.556 0.001 0.000 0.301 17 H C 2.334 177.683 175.328 0.034 0.000 1.074 17 H CA 2.053 58.083 56.048 -0.030 0.000 1.354 17 H CB -1.044 28.532 29.762 -0.310 0.000 1.397 17 H HN 0.098 nan 8.280 nan 0.000 0.516 18 T N -0.392 114.238 114.554 0.126 0.000 2.759 18 T HA -0.202 4.148 4.350 0.001 0.000 0.269 18 T C 2.357 177.119 174.700 0.103 0.000 1.042 18 T CA 1.764 63.920 62.100 0.093 0.000 1.140 18 T CB -0.361 68.540 68.868 0.055 0.000 0.864 18 T HN 0.512 nan 8.240 nan 0.000 0.455 19 S N 0.598 116.350 115.700 0.087 0.000 2.406 19 S HA -0.031 4.440 4.470 0.001 0.000 0.224 19 S C 2.353 177.007 174.600 0.090 0.000 1.030 19 S CA 1.251 59.492 58.200 0.069 0.000 0.958 19 S CB -0.628 62.596 63.200 0.039 0.000 0.811 19 S HN 0.666 nan 8.310 nan 0.000 0.489 20 S N -0.370 115.410 115.700 0.133 0.000 2.501 20 S HA 0.182 4.653 4.470 0.001 0.000 0.220 20 S C 1.440 176.126 174.600 0.144 0.000 0.997 20 S CA -0.186 58.086 58.200 0.120 0.000 0.919 20 S CB -0.858 62.403 63.200 0.101 0.000 0.778 20 S HN 0.631 nan 8.310 nan 0.000 0.523 21 Y N 1.886 122.211 120.300 0.042 0.000 2.523 21 Y HA 0.473 5.023 4.550 0.001 0.000 0.279 21 Y C 1.416 177.337 175.900 0.035 0.000 1.139 21 Y CA -0.048 58.082 58.100 0.050 0.000 1.296 21 Y CB 0.101 38.608 38.460 0.078 0.000 1.045 21 Y HN 0.369 nan 8.280 nan 0.000 0.538 22 A N 1.346 124.256 122.820 0.151 0.000 2.302 22 A HA 0.410 4.730 4.320 0.001 0.000 0.295 22 A C -0.441 177.167 177.584 0.039 0.000 1.235 22 A CA -0.322 51.765 52.037 0.084 0.000 0.876 22 A CB 0.024 19.066 19.000 0.070 0.000 1.133 22 A HN 0.336 nan 8.150 nan 0.000 0.533 23 Q N 1.640 121.452 119.800 0.019 0.000 2.356 23 Q HA 0.579 4.919 4.340 0.001 0.000 0.270 23 Q C -0.281 175.712 176.000 -0.011 0.000 1.058 23 Q CA -0.868 54.932 55.803 -0.005 0.000 0.802 23 Q CB 2.281 31.007 28.738 -0.021 0.000 1.303 23 Q HN 0.892 nan 8.270 nan 0.000 0.444 24 A N 1.300 124.106 122.820 -0.023 0.000 2.565 24 A HA 0.068 4.389 4.320 0.001 0.000 0.237 24 A C 0.897 178.457 177.584 -0.039 0.000 1.053 24 A CA 0.262 52.277 52.037 -0.037 0.000 0.755 24 A CB -0.119 18.845 19.000 -0.059 0.000 0.980 24 A HN 0.764 nan 8.150 nan 0.000 0.506 25 T N 1.251 115.780 114.554 -0.041 0.000 3.802 25 T HA 0.063 4.414 4.350 0.001 0.000 0.243 25 T C 0.229 174.884 174.700 -0.075 0.000 0.934 25 T CA 0.147 62.220 62.100 -0.045 0.000 0.931 25 T CB -1.393 67.451 68.868 -0.041 0.000 1.167 25 T HN 0.613 nan 8.240 nan 0.000 0.655 26 N N 1.135 119.790 118.700 -0.074 0.000 2.525 26 N HA 0.285 5.026 4.740 0.001 0.000 0.271 26 N C 0.073 175.531 175.510 -0.087 0.000 1.194 26 N CA -0.428 52.567 53.050 -0.091 0.000 0.964 26 N CB 0.679 39.139 38.487 -0.046 0.000 1.126 26 N HN 0.177 nan 8.380 nan 0.000 0.452 27 S N 0.741 116.331 115.700 -0.183 0.000 2.596 27 S HA -0.062 4.409 4.470 0.001 0.000 0.260 27 S C 0.991 175.597 174.600 0.009 0.000 1.336 27 S CA -0.537 57.585 58.200 -0.130 0.000 0.993 27 S CB 0.387 63.393 63.200 -0.322 0.000 0.923 27 S HN 0.762 nan 8.310 nan 0.000 0.567 28 D N -0.255 120.180 120.400 0.058 0.000 2.371 28 D HA -0.057 4.584 4.640 0.001 0.000 0.221 28 D C 0.605 176.965 176.300 0.100 0.000 0.986 28 D CA 0.386 54.430 54.000 0.073 0.000 0.899 28 D CB -0.550 40.290 40.800 0.066 0.000 0.902 28 D HN 0.261 nan 8.370 nan 0.000 0.530 29 V N -2.562 117.444 119.914 0.153 0.000 2.876 29 V HA 0.667 4.787 4.120 0.001 0.000 0.312 29 V C 0.118 176.302 176.094 0.149 0.000 1.085 29 V CA -0.614 61.768 62.300 0.137 0.000 0.945 29 V CB 1.330 33.227 31.823 0.123 0.000 1.017 29 V HN 0.142 nan 8.190 nan 0.000 0.428 30 T N 0.581 115.141 114.554 0.011 0.000 2.849 30 T HA 0.495 4.845 4.350 0.001 0.000 0.284 30 T C -1.759 172.802 174.700 -0.231 0.000 1.004 30 T CA -1.260 60.701 62.100 -0.232 0.000 1.021 30 T CB 1.219 69.931 68.868 -0.259 0.000 1.013 30 T HN 0.561 nan 8.240 nan 0.000 0.527 31 P HA -0.061 nan 4.420 nan 0.000 0.216 31 P C 1.721 178.905 177.300 -0.194 0.000 1.150 31 P CA 0.454 63.365 63.100 -0.315 0.000 0.837 31 P CB -0.097 31.418 31.700 -0.308 0.000 0.786 32 V N -0.363 119.459 119.914 -0.153 0.000 2.343 32 V HA -0.280 3.840 4.120 0.001 0.000 0.247 32 V C 2.434 178.511 176.094 -0.027 0.000 1.051 32 V CA 1.831 64.096 62.300 -0.060 0.000 1.036 32 V CB -1.195 30.621 31.823 -0.013 0.000 0.654 32 V HN 0.185 nan 8.190 nan 0.000 0.451 33 Q N -0.267 119.513 119.800 -0.034 0.000 2.084 33 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 33 Q C 2.402 178.425 176.000 0.037 0.000 0.978 33 Q CA 1.804 57.613 55.803 0.010 0.000 0.844 33 Q CB -0.403 28.345 28.738 0.017 0.000 0.898 33 Q HN 0.683 nan 8.270 nan 0.000 0.426 34 A N 1.049 123.866 122.820 -0.003 0.000 1.930 34 A HA -0.079 4.242 4.320 0.001 0.000 0.217 34 A C 2.300 179.952 177.584 0.113 0.000 1.175 34 A CA 1.444 53.499 52.037 0.030 0.000 0.627 34 A CB -0.695 18.202 19.000 -0.173 0.000 0.815 34 A HN 0.392 nan 8.150 nan 0.000 0.443 35 A N 0.228 123.078 122.820 0.051 0.000 1.933 35 A HA -0.209 4.112 4.320 0.001 0.000 0.218 35 A C 1.884 179.594 177.584 0.209 0.000 1.175 35 A CA 1.961 54.084 52.037 0.143 0.000 0.628 35 A CB -0.721 18.297 19.000 0.031 0.000 0.814 35 A HN 0.617 nan 8.150 nan 0.000 0.444 36 N N -0.445 118.329 118.700 0.124 0.000 2.188 36 N HA -0.118 4.623 4.740 0.001 0.000 0.184 36 N C 1.887 177.441 175.510 0.074 0.000 1.018 36 N CA 1.447 54.552 53.050 0.093 0.000 0.858 36 N CB -0.179 38.343 38.487 0.058 0.000 0.989 36 N HN 0.641 nan 8.380 nan 0.000 0.426 37 Q N -1.095 118.769 119.800 0.106 0.000 2.311 37 Q HA -0.011 4.329 4.340 0.001 0.000 0.203 37 Q C 0.061 175.995 176.000 -0.111 0.000 0.954 37 Q CA 0.747 56.569 55.803 0.032 0.000 0.885 37 Q CB 0.233 29.026 28.738 0.091 0.000 0.963 37 Q HN 0.482 nan 8.270 nan 0.000 0.471 38 Y N -0.401 119.900 120.300 0.002 0.000 2.839 38 Y HA 0.340 4.890 4.550 0.001 0.000 0.361 38 Y C 1.000 176.846 175.900 -0.090 0.000 1.008 38 Y CA 0.208 58.301 58.100 -0.013 0.000 1.534 38 Y CB 0.618 39.095 38.460 0.029 0.000 1.395 38 Y HN 0.184 nan 8.280 nan 0.000 0.534 39 G N -0.730 108.004 108.800 -0.110 0.000 3.349 39 G HA2 -0.307 3.654 3.960 0.001 0.000 0.202 39 G HA3 -0.307 3.654 3.960 0.001 0.000 0.202 39 G C 0.365 175.085 174.900 -0.301 0.000 1.588 39 G CA -0.461 44.459 45.100 -0.301 0.000 1.198 39 G HN 0.276 nan 8.290 nan 0.000 0.588 40 Y N 3.705 124.005 120.300 -0.000 0.000 3.058 40 Y HA 0.439 4.990 4.550 0.001 0.000 0.376 40 Y C 1.806 177.693 175.900 -0.022 0.000 1.037 40 Y CA 0.106 58.193 58.100 -0.021 0.000 1.707 40 Y CB -0.802 37.638 38.460 -0.032 0.000 1.848 40 Y HN 0.655 nan 8.280 nan 0.000 0.444 41 A N 0.261 123.107 122.820 0.044 0.000 2.483 41 A HA 0.428 4.748 4.320 0.001 0.000 0.238 41 A C 1.558 179.168 177.584 0.043 0.000 1.070 41 A CA 0.738 52.796 52.037 0.035 0.000 0.770 41 A CB -0.310 18.689 19.000 -0.001 0.000 1.008 41 A HN 0.949 nan 8.150 nan 0.000 0.497 42 G N 0.143 108.968 108.800 0.042 0.000 2.284 42 G HA2 -0.108 3.853 3.960 0.001 0.000 0.216 42 G HA3 -0.108 3.853 3.960 0.001 0.000 0.216 42 G C 0.211 175.140 174.900 0.049 0.000 1.009 42 G CA 0.156 45.279 45.100 0.039 0.000 0.625 42 G HN 1.701 nan 8.290 nan 0.000 0.501 43 L N 3.370 124.623 121.223 0.051 0.000 2.462 43 L HA 0.634 4.974 4.340 0.001 0.000 0.272 43 L C 0.937 177.863 176.870 0.094 0.000 1.166 43 L CA 0.380 55.237 54.840 0.029 0.000 0.880 43 L CB 0.765 42.814 42.059 -0.016 0.000 1.142 43 L HN 0.762 nan 8.230 nan 0.000 0.473 44 S N 3.840 119.656 115.700 0.193 0.000 2.713 44 S HA 0.669 5.140 4.470 0.001 0.000 0.283 44 S C 1.139 175.841 174.600 0.169 0.000 1.161 44 S CA -0.309 57.993 58.200 0.171 0.000 0.999 44 S CB 1.376 64.668 63.200 0.152 0.000 1.039 44 S HN 0.910 nan 8.310 nan 0.000 0.548 45 A N 0.822 123.689 122.820 0.077 0.000 2.125 45 A HA 0.234 4.555 4.320 0.001 0.000 0.219 45 A C 2.175 179.760 177.584 0.001 0.000 1.156 45 A CA 1.356 53.419 52.037 0.043 0.000 0.671 45 A CB -1.487 17.529 19.000 0.027 0.000 0.794 45 A HN 1.360 nan 8.150 nan 0.000 0.459 46 A N -1.745 121.034 122.820 -0.070 0.000 2.125 46 A HA -0.012 4.309 4.320 0.001 0.000 0.219 46 A C 1.642 179.025 177.584 -0.336 0.000 1.156 46 A CA 1.118 53.021 52.037 -0.223 0.000 0.671 46 A CB -0.620 18.161 19.000 -0.364 0.000 0.794 46 A HN 0.604 nan 8.150 nan 0.000 0.459 47 Y N -0.606 119.693 120.300 -0.002 0.000 2.457 47 Y HA 0.241 4.791 4.550 0.001 0.000 0.263 47 Y C 0.750 176.637 175.900 -0.022 0.000 1.164 47 Y CA -0.390 57.704 58.100 -0.010 0.000 1.274 47 Y CB 0.014 38.452 38.460 -0.036 0.000 1.097 47 Y HN 0.245 nan 8.280 nan 0.000 0.523 48 E N 3.239 123.484 120.200 0.075 0.000 2.652 48 E HA -0.045 4.306 4.350 0.001 0.000 0.255 48 E C -2.301 174.324 176.600 0.041 0.000 0.952 48 E CA -1.177 55.245 56.400 0.036 0.000 0.947 48 E CB 0.282 30.010 29.700 0.047 0.000 0.912 48 E HN 0.105 nan 8.360 nan 0.000 0.489 49 P HA 0.104 nan 4.420 nan 0.000 0.279 49 P C 0.183 177.462 177.300 -0.035 0.000 1.276 49 P CA -0.386 62.703 63.100 -0.018 0.000 0.801 49 P CB 0.961 32.645 31.700 -0.028 0.000 1.127 50 T N -0.648 113.708 114.554 -0.331 0.000 2.720 50 T HA -0.028 4.322 4.350 0.001 0.000 0.268 50 T C 1.017 175.574 174.700 -0.240 0.000 1.037 50 T CA 1.776 63.586 62.100 -0.484 0.000 1.144 50 T CB -0.384 67.797 68.868 -1.147 0.000 0.864 50 T HN 0.779 nan 8.240 nan 0.000 0.444 51 S N -1.040 114.581 115.700 -0.132 0.000 2.615 51 S HA 0.795 5.265 4.470 0.001 0.000 0.269 51 S C -1.610 173.083 174.600 0.155 0.000 1.161 51 S CA -0.650 57.580 58.200 0.050 0.000 0.817 51 S CB 2.161 65.322 63.200 -0.064 0.000 1.131 51 S HN 0.570 nan 8.310 nan 0.000 0.467 52 A N -0.095 122.874 122.820 0.248 0.000 2.594 52 A HA 0.866 5.187 4.320 0.001 0.000 0.296 52 A C -1.433 176.312 177.584 0.267 0.000 1.061 52 A CA -0.540 51.639 52.037 0.238 0.000 0.689 52 A CB 1.373 20.528 19.000 0.259 0.000 1.280 52 A HN 2.041 nan 8.150 nan 0.000 0.406 53 V N 1.588 121.629 119.914 0.211 0.000 2.969 53 V HA 0.611 4.732 4.120 0.001 0.000 0.304 53 V C -1.396 174.771 176.094 0.122 0.000 1.192 53 V CA -0.665 61.734 62.300 0.164 0.000 0.962 53 V CB 2.254 34.116 31.823 0.064 0.000 1.045 53 V HN 1.010 nan 8.190 nan 0.000 0.428 54 N N 3.037 121.795 118.700 0.096 0.000 2.314 54 N HA 0.773 5.514 4.740 0.001 0.000 0.294 54 N C -1.763 173.685 175.510 -0.103 0.000 1.029 54 N CA -0.440 52.595 53.050 -0.025 0.000 0.845 54 N CB 2.483 40.939 38.487 -0.052 0.000 1.321 54 N HN 0.503 nan 8.380 nan 0.000 0.481 55 V N 1.886 121.706 119.914 -0.158 0.000 2.841 55 V HA 0.474 4.594 4.120 0.001 0.000 0.310 55 V C -0.307 175.651 176.094 -0.226 0.000 1.090 55 V CA -0.484 61.696 62.300 -0.201 0.000 0.930 55 V CB 1.953 33.664 31.823 -0.187 0.000 1.014 55 V HN 0.832 nan 8.190 nan 0.000 0.425 56 S N 4.023 119.584 115.700 -0.231 0.000 2.593 56 S HA 0.203 4.674 4.470 0.001 0.000 0.269 56 S C 0.751 175.257 174.600 -0.157 0.000 1.334 56 S CA 0.273 58.380 58.200 -0.155 0.000 1.015 56 S CB 1.286 64.446 63.200 -0.067 0.000 0.912 56 S HN 0.929 nan 8.310 nan 0.000 0.541 57 Q N 1.017 120.741 119.800 -0.126 0.000 2.437 57 Q HA -0.059 4.282 4.340 0.001 0.000 0.210 57 Q C 1.682 177.630 176.000 -0.086 0.000 0.972 57 Q CA 1.926 57.653 55.803 -0.127 0.000 0.903 57 Q CB -1.046 27.632 28.738 -0.100 0.000 0.967 57 Q HN 0.973 nan 8.270 nan 0.000 0.486 58 T N -4.359 110.172 114.554 -0.039 0.000 3.148 58 T HA 0.285 4.636 4.350 0.001 0.000 0.253 58 T C 1.333 176.149 174.700 0.193 0.000 1.134 58 T CA 0.418 62.585 62.100 0.112 0.000 1.051 58 T CB -0.006 68.979 68.868 0.195 0.000 0.959 58 T HN 0.428 nan 8.240 nan 0.000 0.525 59 G N 0.809 109.561 108.800 -0.079 0.000 2.175 59 G HA2 -0.263 3.697 3.960 0.001 0.000 0.244 59 G HA3 -0.263 3.697 3.960 0.001 0.000 0.244 59 G C -0.151 174.718 174.900 -0.052 0.000 0.982 59 G CA 0.053 45.029 45.100 -0.207 0.000 0.641 59 G HN 0.808 nan 8.290 nan 0.000 0.527 60 Q N 0.401 120.044 119.800 -0.262 0.000 2.288 60 Q HA 0.586 4.926 4.340 0.001 0.000 0.258 60 Q C 0.525 176.246 176.000 -0.465 0.000 0.957 60 Q CA -0.617 54.749 55.803 -0.728 0.000 0.919 60 Q CB 0.333 28.614 28.738 -0.762 0.000 1.185 60 Q HN 0.419 nan 8.270 nan 0.000 0.408 61 L N 6.004 126.981 121.223 -0.410 0.000 2.418 61 L HA 0.039 4.379 4.340 0.001 0.000 0.274 61 L C 0.671 177.376 176.870 -0.275 0.000 1.135 61 L CA 0.022 54.704 54.840 -0.264 0.000 0.870 61 L CB 0.420 42.369 42.059 -0.182 0.000 1.154 61 L HN 0.783 nan 8.230 nan 0.000 0.462 62 L N 4.025 125.101 121.223 -0.245 0.000 2.537 62 L HA 0.195 4.535 4.340 0.001 0.000 0.224 62 L C -0.268 176.634 176.870 0.053 0.000 1.065 62 L CA 0.052 54.751 54.840 -0.235 0.000 0.860 62 L CB 0.234 42.056 42.059 -0.394 0.000 1.086 62 L HN 0.467 nan 8.230 nan 0.000 0.482 63 Y N 0.939 121.193 120.300 -0.077 0.000 2.479 63 Y HA 0.480 5.031 4.550 0.001 0.000 0.338 63 Y C -1.449 174.443 175.900 -0.013 0.000 1.055 63 Y CA -0.896 57.190 58.100 -0.024 0.000 1.023 63 Y CB 1.473 39.909 38.460 -0.041 0.000 1.287 63 Y HN -0.045 nan 8.280 nan 0.000 0.447 64 Q N 5.102 124.386 119.800 -0.860 0.000 2.315 64 Q HA 0.411 4.751 4.340 0.001 0.000 0.273 64 Q C -2.247 173.471 176.000 -0.470 0.000 1.053 64 Q CA -1.106 54.413 55.803 -0.473 0.000 0.817 64 Q CB 3.555 32.145 28.738 -0.246 0.000 1.326 64 Q HN 0.678 nan 8.270 nan 0.000 0.423 65 Y N 2.512 122.633 120.300 -0.299 0.000 2.287 65 Y HA 0.185 4.736 4.550 0.001 0.000 0.325 65 Y C -0.850 175.001 175.900 -0.081 0.000 1.139 65 Y CA -0.743 57.266 58.100 -0.153 0.000 1.167 65 Y CB 0.783 39.247 38.460 0.007 0.000 1.158 65 Y HN 0.767 nan 8.280 nan 0.000 0.434 66 N N 4.852 123.325 118.700 -0.379 0.000 2.716 66 N HA -0.262 4.478 4.740 0.001 0.000 0.250 66 N C 1.102 176.521 175.510 -0.151 0.000 1.033 66 N CA 1.558 54.420 53.050 -0.313 0.000 0.727 66 N CB -1.036 37.168 38.487 -0.472 0.000 0.950 66 N HN 0.911 nan 8.380 nan 0.000 0.541 67 I N -3.721 116.794 120.570 -0.092 0.000 3.083 67 I HA -0.063 4.108 4.170 0.001 0.000 0.273 67 I C 0.677 176.783 176.117 -0.018 0.000 1.297 67 I CA 1.237 62.516 61.300 -0.034 0.000 1.452 67 I CB 0.047 38.034 38.000 -0.021 0.000 1.078 67 I HN -0.127 nan 8.210 nan 0.000 0.484 68 D N 1.248 121.628 120.400 -0.034 0.000 2.363 68 D HA 0.106 4.747 4.640 0.001 0.000 0.214 68 D C 0.293 176.589 176.300 -0.006 0.000 1.093 68 D CA 0.240 54.233 54.000 -0.012 0.000 0.837 68 D CB 0.465 41.256 40.800 -0.015 0.000 0.948 68 D HN 0.281 nan 8.370 nan 0.000 0.507 69 T N 1.687 116.228 114.554 -0.021 0.000 2.870 69 T HA 0.101 4.452 4.350 0.001 0.000 0.300 69 T C 0.646 175.391 174.700 0.076 0.000 0.989 69 T CA -0.108 61.996 62.100 0.006 0.000 1.139 69 T CB 1.358 70.199 68.868 -0.046 0.000 0.920 69 T HN -0.116 nan 8.240 nan 0.000 0.537 70 K N 2.742 123.203 120.400 0.102 0.000 2.382 70 K HA 0.269 4.589 4.320 0.001 0.000 0.275 70 K C -0.481 176.289 176.600 0.283 0.000 1.009 70 K CA -0.178 56.186 56.287 0.128 0.000 0.970 70 K CB 0.944 33.483 32.500 0.064 0.000 0.934 70 K HN 0.594 nan 8.250 nan 0.000 0.479 71 W N 1.982 123.246 121.300 -0.060 0.000 3.066 71 W HA 0.104 4.764 4.660 0.001 0.000 0.330 71 W C -1.316 175.149 176.519 -0.089 0.000 1.253 71 W CA -0.786 56.520 57.345 -0.065 0.000 1.187 71 W CB 1.565 30.990 29.460 -0.058 0.000 1.434 71 W HN 0.503 nan 8.180 nan 0.000 0.572 72 N N 4.151 122.481 118.700 -0.616 0.000 2.430 72 N HA 0.196 4.936 4.740 0.001 0.000 0.265 72 N C -1.387 174.004 175.510 -0.198 0.000 1.100 72 N CA -1.430 51.380 53.050 -0.400 0.000 0.961 72 N CB 1.627 39.805 38.487 -0.515 0.000 1.075 72 N HN 0.043 nan 8.380 nan 0.000 0.478 73 P HA 0.035 nan 4.420 nan 0.000 0.236 73 P C 0.448 177.693 177.300 -0.092 0.000 1.177 73 P CA 0.723 63.730 63.100 -0.155 0.000 0.773 73 P CB 0.017 31.518 31.700 -0.332 0.000 0.878 74 A N 0.606 123.368 122.820 -0.096 0.000 5.481 74 A HA -0.298 4.022 4.320 0.001 0.000 0.318 74 A C 1.898 179.469 177.584 -0.021 0.000 1.837 74 A CA 2.054 54.044 52.037 -0.078 0.000 0.717 74 A CB -2.445 16.495 19.000 -0.100 0.000 1.349 74 A HN 0.207 nan 8.150 nan 0.000 0.388 75 S N 0.080 115.782 115.700 0.004 0.000 2.547 75 S HA -0.026 4.444 4.470 0.001 0.000 0.235 75 S C 1.677 176.319 174.600 0.071 0.000 0.980 75 S CA 1.520 59.744 58.200 0.040 0.000 0.941 75 S CB -0.458 62.779 63.200 0.063 0.000 0.763 75 S HN 0.473 nan 8.310 nan 0.000 0.532 76 M N 0.773 120.411 119.600 0.062 0.000 2.358 76 M HA -0.107 4.373 4.480 0.001 0.000 0.264 76 M C 2.039 178.485 176.300 0.244 0.000 1.064 76 M CA 1.009 56.380 55.300 0.120 0.000 1.093 76 M CB -1.027 31.556 32.600 -0.029 0.000 1.401 76 M HN 0.248 nan 8.290 nan 0.000 0.440 77 T N 0.869 115.530 114.554 0.178 0.000 2.737 77 T HA -0.173 4.178 4.350 0.001 0.000 0.269 77 T C 1.619 176.408 174.700 0.149 0.000 1.040 77 T CA 1.318 63.581 62.100 0.271 0.000 1.142 77 T CB -0.211 68.766 68.868 0.182 0.000 0.861 77 T HN 0.450 nan 8.240 nan 0.000 0.456 78 K N 0.585 121.040 120.400 0.092 0.000 2.281 78 K HA -0.025 4.295 4.320 0.001 0.000 0.203 78 K C 2.043 178.672 176.600 0.049 0.000 1.046 78 K CA 0.567 56.875 56.287 0.034 0.000 0.938 78 K CB -0.295 32.205 32.500 0.000 0.000 0.737 78 K HN 0.187 nan 8.250 nan 0.000 0.458 79 L N 0.802 122.094 121.223 0.116 0.000 2.083 79 L HA -0.132 4.208 4.340 0.001 0.000 0.209 79 L C 2.197 179.105 176.870 0.064 0.000 1.083 79 L CA 1.533 56.428 54.840 0.091 0.000 0.752 79 L CB -0.321 41.816 42.059 0.129 0.000 0.899 79 L HN 0.146 nan 8.230 nan 0.000 0.433 80 M N -1.220 118.404 119.600 0.041 0.000 2.132 80 M HA -0.126 4.354 4.480 0.001 0.000 0.263 80 M C 2.031 178.338 176.300 0.012 0.000 1.065 80 M CA 2.197 57.485 55.300 -0.020 0.000 1.122 80 M CB -0.849 31.547 32.600 -0.339 0.000 1.365 80 M HN 0.223 nan 8.290 nan 0.000 0.411 81 T N 0.752 115.320 114.554 0.023 0.000 2.746 81 T HA -0.144 4.207 4.350 0.001 0.000 0.267 81 T C 1.797 176.557 174.700 0.101 0.000 1.039 81 T CA 2.081 64.276 62.100 0.158 0.000 1.142 81 T CB -0.255 68.651 68.868 0.062 0.000 0.866 81 T HN 0.451 nan 8.240 nan 0.000 0.444 82 M N -0.203 119.417 119.600 0.033 0.000 2.132 82 M HA -0.065 4.415 4.480 0.001 0.000 0.263 82 M C 2.220 178.566 176.300 0.077 0.000 1.065 82 M CA 1.558 56.856 55.300 -0.004 0.000 1.122 82 M CB -0.509 32.073 32.600 -0.030 0.000 1.365 82 M HN 0.238 nan 8.290 nan 0.000 0.411 83 Y N 1.686 121.967 120.300 -0.031 0.000 2.081 83 Y HA -0.234 4.317 4.550 0.001 0.000 0.280 83 Y C 1.867 177.758 175.900 -0.015 0.000 1.163 83 Y CA 1.667 59.752 58.100 -0.024 0.000 1.135 83 Y CB -0.706 37.725 38.460 -0.049 0.000 0.970 83 Y HN 0.101 nan 8.280 nan 0.000 0.498 84 L N -0.941 120.176 121.223 -0.176 0.000 2.093 84 L HA -0.215 4.126 4.340 0.001 0.000 0.208 84 L C 2.321 179.152 176.870 -0.065 0.000 1.085 84 L CA 1.725 56.411 54.840 -0.258 0.000 0.755 84 L CB -0.901 41.026 42.059 -0.219 0.000 0.904 84 L HN 0.201 nan 8.230 nan 0.000 0.435 85 T N 0.240 114.806 114.554 0.020 0.000 2.737 85 T HA -0.141 4.209 4.350 0.001 0.000 0.265 85 T C 1.968 176.656 174.700 -0.019 0.000 1.038 85 T CA 1.166 63.264 62.100 -0.003 0.000 1.144 85 T CB -0.228 68.606 68.868 -0.056 0.000 0.866 85 T HN 0.188 nan 8.240 nan 0.000 0.434 86 L N 0.737 121.956 121.223 -0.006 0.000 2.131 86 L HA -0.080 4.261 4.340 0.001 0.000 0.210 86 L C 2.767 179.643 176.870 0.010 0.000 1.092 86 L CA 1.298 56.157 54.840 0.031 0.000 0.759 86 L CB -0.461 41.654 42.059 0.094 0.000 0.903 86 L HN 0.383 nan 8.230 nan 0.000 0.435 87 E N 0.475 120.639 120.200 -0.060 0.000 2.106 87 E HA -0.225 4.126 4.350 0.001 0.000 0.192 87 E C 2.230 178.795 176.600 -0.059 0.000 0.984 87 E CA 1.088 57.431 56.400 -0.093 0.000 0.806 87 E CB 0.040 29.586 29.700 -0.256 0.000 0.750 87 E HN 0.445 nan 8.360 nan 0.000 0.458 88 A N 0.540 123.329 122.820 -0.051 0.000 1.933 88 A HA -0.128 4.192 4.320 0.001 0.000 0.218 88 A C 2.381 179.961 177.584 -0.008 0.000 1.175 88 A CA 1.389 53.411 52.037 -0.025 0.000 0.628 88 A CB -0.611 18.384 19.000 -0.008 0.000 0.814 88 A HN 0.230 nan 8.150 nan 0.000 0.444 89 V N 0.970 120.886 119.914 0.002 0.000 2.295 89 V HA -0.253 3.868 4.120 0.001 0.000 0.246 89 V C 2.254 178.360 176.094 0.020 0.000 1.049 89 V CA 2.119 64.430 62.300 0.018 0.000 1.024 89 V CB -0.975 30.871 31.823 0.038 0.000 0.648 89 V HN 0.547 nan 8.190 nan 0.000 0.447 90 N N 0.396 119.108 118.700 0.020 0.000 2.205 90 N HA -0.159 4.581 4.740 0.001 0.000 0.186 90 N C 1.720 177.237 175.510 0.011 0.000 1.015 90 N CA 1.238 54.300 53.050 0.021 0.000 0.862 90 N CB -0.291 38.212 38.487 0.026 0.000 0.986 90 N HN 0.503 nan 8.380 nan 0.000 0.429 91 K N -0.376 120.025 120.400 0.001 0.000 2.459 91 K HA 0.100 4.421 4.320 0.001 0.000 0.193 91 K C 0.783 177.385 176.600 0.002 0.000 1.030 91 K CA 0.430 56.716 56.287 -0.002 0.000 1.026 91 K CB 0.178 32.670 32.500 -0.013 0.000 0.809 91 K HN 0.246 nan 8.250 nan 0.000 0.504 92 G N 1.570 110.374 108.800 0.006 0.000 2.148 92 G HA2 -0.324 3.637 3.960 0.001 0.000 0.254 92 G HA3 -0.324 3.637 3.960 0.001 0.000 0.254 92 G C 0.525 175.428 174.900 0.005 0.000 0.981 92 G CA 0.417 45.522 45.100 0.008 0.000 0.670 92 G HN 0.420 nan 8.290 nan 0.000 0.528 93 Q N -1.501 118.300 119.800 0.002 0.000 2.424 93 Q HA 0.522 4.863 4.340 0.001 0.000 0.204 93 Q C 0.650 176.651 176.000 0.002 0.000 0.933 93 Q CA 0.678 56.482 55.803 0.001 0.000 0.929 93 Q CB 0.555 29.292 28.738 -0.002 0.000 1.037 93 Q HN 0.560 nan 8.270 nan 0.000 0.511 94 L N -1.323 119.903 121.223 0.004 0.000 2.540 94 L HA 0.537 4.878 4.340 0.001 0.000 0.256 94 L C -1.594 175.283 176.870 0.013 0.000 1.001 94 L CA -0.525 54.318 54.840 0.005 0.000 0.843 94 L CB 2.456 44.513 42.059 -0.003 0.000 1.436 94 L HN -0.197 nan 8.230 nan 0.000 0.410 95 S N 2.339 118.049 115.700 0.017 0.000 2.536 95 S HA 0.537 5.008 4.470 0.001 0.000 0.298 95 S C 0.932 175.555 174.600 0.038 0.000 1.083 95 S CA -0.706 57.511 58.200 0.028 0.000 0.995 95 S CB 1.089 64.305 63.200 0.026 0.000 1.058 95 S HN 0.729 nan 8.310 nan 0.000 0.488 96 L N 2.139 123.397 121.223 0.059 0.000 2.187 96 L HA -0.054 4.287 4.340 0.001 0.000 0.213 96 L C 1.177 178.093 176.870 0.076 0.000 1.100 96 L CA 1.100 55.992 54.840 0.086 0.000 0.765 96 L CB -0.254 41.886 42.059 0.136 0.000 0.904 96 L HN 0.687 nan 8.230 nan 0.000 0.437 97 D N -0.976 119.458 120.400 0.057 0.000 2.350 97 D HA 0.006 4.646 4.640 0.001 0.000 0.213 97 D C 0.372 176.698 176.300 0.043 0.000 1.031 97 D CA 0.251 54.280 54.000 0.049 0.000 0.861 97 D CB 0.090 40.912 40.800 0.036 0.000 0.926 97 D HN 0.258 nan 8.370 nan 0.000 0.520 98 D N 1.270 121.692 120.400 0.038 0.000 2.378 98 D HA 0.070 4.711 4.640 0.001 0.000 0.238 98 D C 0.936 177.263 176.300 0.045 0.000 1.180 98 D CA 0.642 54.661 54.000 0.032 0.000 0.895 98 D CB 0.989 41.801 40.800 0.020 0.000 1.192 98 D HN 0.063 nan 8.370 nan 0.000 0.438 99 T N -2.822 111.760 114.554 0.047 0.000 2.916 99 T HA 0.675 5.026 4.350 0.001 0.000 0.292 99 T C -0.611 174.126 174.700 0.061 0.000 1.064 99 T CA -0.867 61.275 62.100 0.070 0.000 1.011 99 T CB 1.348 70.263 68.868 0.077 0.000 1.152 99 T HN 0.035 nan 8.240 nan 0.000 0.510 100 V N 1.589 121.556 119.914 0.089 0.000 2.531 100 V HA 0.506 4.626 4.120 0.001 0.000 0.301 100 V C -0.027 176.131 176.094 0.106 0.000 1.034 100 V CA -0.741 61.595 62.300 0.060 0.000 0.865 100 V CB 2.023 33.852 31.823 0.010 0.000 0.995 100 V HN 1.149 nan 8.190 nan 0.000 0.424 101 T N 6.678 121.279 114.554 0.079 0.000 2.744 101 T HA 0.434 4.785 4.350 0.001 0.000 0.291 101 T C 0.210 174.956 174.700 0.077 0.000 0.957 101 T CA -0.466 61.693 62.100 0.100 0.000 1.002 101 T CB 0.514 69.427 68.868 0.075 0.000 0.919 101 T HN 0.375 nan 8.240 nan 0.000 0.468 102 M N 3.597 123.261 119.600 0.106 0.000 2.243 102 M HA 0.301 4.782 4.480 0.001 0.000 0.341 102 M C 1.025 177.363 176.300 0.063 0.000 1.130 102 M CA -0.108 55.226 55.300 0.056 0.000 1.162 102 M CB 0.110 32.751 32.600 0.069 0.000 1.497 102 M HN 0.797 nan 8.290 nan 0.000 0.456 103 T N -1.834 112.744 114.554 0.040 0.000 2.693 103 T HA 0.420 4.771 4.350 0.001 0.000 0.278 103 T C 0.775 175.517 174.700 0.070 0.000 0.994 103 T CA -0.825 61.305 62.100 0.051 0.000 1.033 103 T CB 0.974 69.864 68.868 0.038 0.000 1.342 103 T HN 0.637 nan 8.240 nan 0.000 0.538 104 N N -0.058 118.688 118.700 0.077 0.000 2.289 104 N HA -0.104 4.636 4.740 0.001 0.000 0.184 104 N C 1.918 177.511 175.510 0.138 0.000 1.016 104 N CA 0.808 53.930 53.050 0.120 0.000 0.872 104 N CB -0.109 38.434 38.487 0.094 0.000 0.973 104 N HN 0.589 nan 8.380 nan 0.000 0.433 105 K N 1.546 122.001 120.400 0.092 0.000 2.009 105 K HA -0.204 4.117 4.320 0.001 0.000 0.210 105 K C 1.375 177.934 176.600 -0.068 0.000 1.049 105 K CA 1.520 57.860 56.287 0.087 0.000 0.929 105 K CB 0.123 32.672 32.500 0.082 0.000 0.714 105 K HN 0.042 nan 8.250 nan 0.000 0.440 106 E N -0.432 119.707 120.200 -0.102 0.000 2.150 106 E HA -0.162 4.189 4.350 0.001 0.000 0.193 106 E C 1.638 178.108 176.600 -0.217 0.000 0.985 106 E CA 0.964 57.229 56.400 -0.225 0.000 0.814 106 E CB -0.324 29.256 29.700 -0.201 0.000 0.752 106 E HN 0.400 nan 8.360 nan 0.000 0.466 107 Y N 0.769 120.967 120.300 -0.170 0.000 2.145 107 Y HA -0.185 4.365 4.550 0.001 0.000 0.286 107 Y C 1.775 177.588 175.900 -0.145 0.000 1.145 107 Y CA 1.501 59.499 58.100 -0.169 0.000 1.148 107 Y CB -0.157 38.247 38.460 -0.093 0.000 0.981 107 Y HN -0.006 nan 8.280 nan 0.000 0.507 108 I N -0.479 120.024 120.570 -0.112 0.000 2.252 108 I HA -0.354 3.817 4.170 0.001 0.000 0.245 108 I C 2.394 178.385 176.117 -0.209 0.000 1.102 108 I CA 1.542 62.786 61.300 -0.095 0.000 1.385 108 I CB -0.356 37.750 38.000 0.175 0.000 1.064 108 I HN 0.284 nan 8.210 nan 0.000 0.414 109 M N 0.240 119.592 119.600 -0.413 0.000 2.108 109 M HA -0.185 4.296 4.480 0.001 0.000 0.261 109 M C 2.367 178.428 176.300 -0.398 0.000 1.066 109 M CA 2.066 57.017 55.300 -0.582 0.000 1.107 109 M CB -0.499 31.635 32.600 -0.777 0.000 1.356 109 M HN 0.327 nan 8.290 nan 0.000 0.406 110 S N -0.929 114.513 115.700 -0.430 0.000 2.603 110 S HA -0.024 4.447 4.470 0.001 0.000 0.229 110 S C 1.253 175.619 174.600 -0.389 0.000 0.972 110 S CA 0.978 58.934 58.200 -0.407 0.000 0.935 110 S CB -0.762 62.165 63.200 -0.455 0.000 0.769 110 S HN 0.551 nan 8.310 nan 0.000 0.536 111 T N -0.798 113.520 114.554 -0.393 0.000 3.288 111 T HA 0.442 4.793 4.350 0.001 0.000 0.293 111 T C 0.131 174.733 174.700 -0.162 0.000 1.008 111 T CA -0.622 61.295 62.100 -0.306 0.000 0.929 111 T CB -0.466 68.149 68.868 -0.423 0.000 1.152 111 T HN 0.268 nan 8.240 nan 0.000 0.517 112 L N 2.518 123.663 121.223 -0.129 0.000 2.540 112 L HA 0.253 4.594 4.340 0.001 0.000 0.276 112 L C -2.052 174.792 176.870 -0.044 0.000 1.212 112 L CA -1.719 53.091 54.840 -0.050 0.000 0.893 112 L CB -0.122 41.921 42.059 -0.027 0.000 1.138 112 L HN 0.018 nan 8.230 nan 0.000 0.491 113 P HA -0.076 nan 4.420 nan 0.000 0.263 113 P C 0.039 177.328 177.300 -0.019 0.000 1.175 113 P CA 0.357 63.447 63.100 -0.016 0.000 0.761 113 P CB 0.338 32.034 31.700 -0.006 0.000 0.794 114 E N -0.588 119.603 120.200 -0.014 0.000 3.799 114 E HA -0.212 4.139 4.350 0.001 0.000 0.320 114 E C -0.245 176.342 176.600 -0.022 0.000 0.760 114 E CA 1.032 57.425 56.400 -0.011 0.000 1.153 114 E CB -1.805 27.888 29.700 -0.011 0.000 1.589 114 E HN 0.459 nan 8.360 nan 0.000 0.448 115 L N 0.922 122.126 121.223 -0.033 0.000 2.325 115 L HA 0.336 4.676 4.340 0.001 0.000 0.278 115 L C 0.764 177.612 176.870 -0.037 0.000 1.023 115 L CA -0.705 54.110 54.840 -0.041 0.000 0.811 115 L CB 1.659 43.685 42.059 -0.055 0.000 1.249 115 L HN -0.179 nan 8.230 nan 0.000 0.431 116 S N 2.641 118.327 115.700 -0.024 0.000 2.558 116 S HA 0.166 4.637 4.470 0.001 0.000 0.291 116 S C -0.103 174.483 174.600 -0.023 0.000 1.306 116 S CA -0.066 58.133 58.200 -0.000 0.000 1.056 116 S CB 0.101 63.322 63.200 0.035 0.000 0.836 116 S HN 0.625 nan 8.310 nan 0.000 0.504 117 N N -0.672 118.024 118.700 -0.007 0.000 3.951 117 N HA 0.310 5.051 4.740 0.001 0.000 0.222 117 N C -1.539 173.969 175.510 -0.004 0.000 1.352 117 N CA -0.425 52.588 53.050 -0.061 0.000 0.852 117 N CB 1.863 40.276 38.487 -0.124 0.000 1.444 117 N HN 0.573 nan 8.380 nan 0.000 0.473 118 T N 0.243 114.773 114.554 -0.041 0.000 2.912 118 T HA 0.459 4.809 4.350 0.001 0.000 0.299 118 T C -1.041 173.599 174.700 -0.099 0.000 1.052 118 T CA -0.523 61.609 62.100 0.054 0.000 0.996 118 T CB 0.810 69.848 68.868 0.284 0.000 1.070 118 T HN 0.327 nan 8.240 nan 0.000 0.465 119 K N 3.195 123.530 120.400 -0.108 0.000 2.489 119 K HA 0.292 4.612 4.320 0.001 0.000 0.278 119 K C -0.481 175.897 176.600 -0.370 0.000 1.000 119 K CA 0.167 56.247 56.287 -0.346 0.000 1.012 119 K CB 0.310 32.527 32.500 -0.470 0.000 0.903 119 K HN 0.450 nan 8.250 nan 0.000 0.485 120 L N 5.021 126.000 121.223 -0.407 0.000 2.318 120 L HA 0.304 4.645 4.340 0.001 0.000 0.277 120 L C -0.848 175.975 176.870 -0.080 0.000 1.008 120 L CA -0.930 53.752 54.840 -0.264 0.000 0.846 120 L CB 0.363 42.166 42.059 -0.428 0.000 1.220 120 L HN 0.504 nan 8.230 nan 0.000 0.423 121 Y N 3.406 123.860 120.300 0.256 0.000 2.319 121 Y HA 0.256 4.806 4.550 0.001 0.000 0.328 121 Y C -1.867 174.123 175.900 0.151 0.000 1.133 121 Y CA -2.460 55.773 58.100 0.221 0.000 1.265 121 Y CB 0.205 38.769 38.460 0.174 0.000 1.218 121 Y HN 0.397 nan 8.280 nan 0.000 0.508 122 P HA 0.032 nan 4.420 nan 0.000 0.264 122 P C 0.822 178.212 177.300 0.150 0.000 1.183 122 P CA 1.761 64.943 63.100 0.138 0.000 0.763 122 P CB 0.565 32.306 31.700 0.067 0.000 0.807 123 G N 1.689 110.568 108.800 0.132 0.000 2.284 123 G HA2 -0.238 3.722 3.960 0.001 0.000 0.230 123 G HA3 -0.238 3.722 3.960 0.001 0.000 0.230 123 G C 0.169 175.169 174.900 0.166 0.000 1.021 123 G CA -0.364 44.810 45.100 0.123 0.000 0.619 123 G HN 0.570 nan 8.290 nan 0.000 0.510 124 Q N 0.238 120.189 119.800 0.251 0.000 2.392 124 Q HA 0.486 4.826 4.340 0.001 0.000 0.262 124 Q C -0.200 175.993 176.000 0.321 0.000 1.003 124 Q CA 0.189 56.182 55.803 0.318 0.000 0.888 124 Q CB 1.841 30.883 28.738 0.507 0.000 1.260 124 Q HN 0.253 nan 8.270 nan 0.000 0.435 125 V N 2.387 122.460 119.914 0.266 0.000 2.409 125 V HA 0.310 4.431 4.120 0.001 0.000 0.291 125 V C -1.102 175.134 176.094 0.236 0.000 1.020 125 V CA -0.729 61.708 62.300 0.228 0.000 0.848 125 V CB 0.619 32.518 31.823 0.127 0.000 0.990 125 V HN 0.660 nan 8.190 nan 0.000 0.430 126 W N 2.727 124.063 121.300 0.060 0.000 2.632 126 W HA 0.626 5.287 4.660 0.001 0.000 0.328 126 W C 0.705 177.248 176.519 0.040 0.000 1.044 126 W CA -0.533 56.837 57.345 0.043 0.000 1.225 126 W CB 1.904 31.290 29.460 -0.123 0.000 1.396 126 W HN 0.657 nan 8.180 nan 0.000 0.499 127 T N 0.443 115.142 114.554 0.242 0.000 2.882 127 T HA 0.197 4.548 4.350 0.001 0.000 0.287 127 T C 1.205 175.993 174.700 0.146 0.000 1.014 127 T CA -0.623 61.570 62.100 0.156 0.000 1.049 127 T CB 0.983 69.919 68.868 0.114 0.000 1.001 127 T HN 0.288 nan 8.240 nan 0.000 0.525 128 I N 1.249 121.865 120.570 0.077 0.000 2.208 128 I HA -0.155 4.016 4.170 0.001 0.000 0.245 128 I C 2.917 179.035 176.117 0.001 0.000 1.097 128 I CA 1.772 63.081 61.300 0.015 0.000 1.363 128 I CB -2.069 35.931 38.000 0.000 0.000 1.051 128 I HN 0.911 nan 8.210 nan 0.000 0.413 129 A N 0.541 123.411 122.820 0.084 0.000 1.877 129 A HA -0.219 4.102 4.320 0.001 0.000 0.216 129 A C 2.002 179.675 177.584 0.149 0.000 1.186 129 A CA 1.976 54.116 52.037 0.172 0.000 0.620 129 A CB -0.599 18.597 19.000 0.326 0.000 0.822 129 A HN 0.351 nan 8.150 nan 0.000 0.443 130 D N -0.165 120.348 120.400 0.188 0.000 2.219 130 D HA -0.051 4.590 4.640 0.001 0.000 0.205 130 D C 1.900 178.350 176.300 0.250 0.000 0.970 130 D CA 0.746 54.896 54.000 0.249 0.000 0.851 130 D CB -0.214 40.750 40.800 0.274 0.000 0.943 130 D HN 0.465 nan 8.370 nan 0.000 0.488 131 L N 0.045 121.355 121.223 0.145 0.000 2.109 131 L HA -0.073 4.267 4.340 0.001 0.000 0.207 131 L C 2.457 179.219 176.870 -0.179 0.000 1.086 131 L CA 0.468 55.272 54.840 -0.060 0.000 0.760 131 L CB -0.216 41.768 42.059 -0.125 0.000 0.910 131 L HN 0.020 nan 8.230 nan 0.000 0.437 132 L N -0.641 120.422 121.223 -0.268 0.000 2.093 132 L HA -0.220 4.121 4.340 0.001 0.000 0.208 132 L C 2.685 179.320 176.870 -0.392 0.000 1.085 132 L CA 0.900 55.452 54.840 -0.481 0.000 0.755 132 L CB -0.309 41.151 42.059 -0.998 0.000 0.904 132 L HN 0.275 nan 8.230 nan 0.000 0.435 133 Q N 0.801 120.475 119.800 -0.211 0.000 2.084 133 Q HA -0.210 4.131 4.340 0.001 0.000 0.202 133 Q C 2.015 177.948 176.000 -0.112 0.000 0.978 133 Q CA 1.964 57.774 55.803 0.011 0.000 0.844 133 Q CB -0.274 28.569 28.738 0.174 0.000 0.898 133 Q HN 0.709 nan 8.270 nan 0.000 0.426 134 I N -3.472 116.992 120.570 -0.176 0.000 2.617 134 I HA -0.030 4.141 4.170 0.001 0.000 0.256 134 I C 1.700 177.673 176.117 -0.240 0.000 1.167 134 I CA 1.196 62.299 61.300 -0.329 0.000 1.469 134 I CB -0.642 37.100 38.000 -0.430 0.000 1.098 134 I HN -0.082 nan 8.210 nan 0.000 0.436 135 T N 1.153 115.582 114.554 -0.210 0.000 2.720 135 T HA -0.167 4.184 4.350 0.001 0.000 0.268 135 T C 1.994 176.621 174.700 -0.122 0.000 1.037 135 T CA 1.983 63.981 62.100 -0.170 0.000 1.144 135 T CB -0.277 68.481 68.868 -0.183 0.000 0.864 135 T HN 0.378 nan 8.240 nan 0.000 0.444 136 V N 0.451 120.290 119.914 -0.126 0.000 2.426 136 V HA -0.030 4.091 4.120 0.001 0.000 0.242 136 V C 2.354 178.352 176.094 -0.160 0.000 1.036 136 V CA 1.837 64.076 62.300 -0.103 0.000 1.044 136 V CB -0.365 31.419 31.823 -0.066 0.000 0.688 136 V HN 0.405 nan 8.190 nan 0.000 0.462 137 S N 0.764 116.365 115.700 -0.166 0.000 2.406 137 S HA -0.106 4.365 4.470 0.001 0.000 0.228 137 S C 1.713 176.204 174.600 -0.181 0.000 1.020 137 S CA 1.761 59.835 58.200 -0.210 0.000 0.965 137 S CB -0.370 62.779 63.200 -0.084 0.000 0.798 137 S HN 0.774 nan 8.310 nan 0.000 0.488 138 N N 0.432 119.096 118.700 -0.060 0.000 2.205 138 N HA 0.089 4.830 4.740 0.001 0.000 0.201 138 N C -0.246 175.400 175.510 0.227 0.000 1.128 138 N CA 0.266 53.424 53.050 0.180 0.000 0.867 138 N CB 0.173 38.669 38.487 0.016 0.000 0.996 138 N HN -0.014 nan 8.380 nan 0.000 0.503 139 S N -0.427 115.344 115.700 0.118 0.000 3.614 139 S HA -0.221 4.250 4.470 0.001 0.000 0.360 139 S C -0.117 174.491 174.600 0.012 0.000 1.023 139 S CA 0.743 59.002 58.200 0.098 0.000 1.114 139 S CB -2.318 61.007 63.200 0.208 0.000 0.907 139 S HN 0.530 nan 8.310 nan 0.000 0.470 140 S N 1.034 116.696 115.700 -0.064 0.000 2.509 140 S HA 0.149 4.619 4.470 0.001 0.000 0.287 140 S C 1.403 175.912 174.600 -0.151 0.000 1.248 140 S CA -0.413 57.710 58.200 -0.128 0.000 1.089 140 S CB 0.216 63.282 63.200 -0.224 0.000 0.900 140 S HN 0.489 nan 8.310 nan 0.000 0.496 141 N N 4.416 123.031 118.700 -0.141 0.000 2.216 141 N HA -0.082 4.659 4.740 0.001 0.000 0.183 141 N C 1.953 177.333 175.510 -0.217 0.000 1.017 141 N CA 1.270 54.230 53.050 -0.150 0.000 0.861 141 N CB -0.364 38.050 38.487 -0.122 0.000 0.986 141 N HN 0.754 nan 8.380 nan 0.000 0.428 142 A N 1.305 123.964 122.820 -0.268 0.000 1.930 142 A HA 0.029 4.349 4.320 0.001 0.000 0.217 142 A C 2.380 179.753 177.584 -0.352 0.000 1.175 142 A CA 1.684 53.514 52.037 -0.345 0.000 0.627 142 A CB -0.605 18.158 19.000 -0.395 0.000 0.815 142 A HN 0.314 nan 8.150 nan 0.000 0.443 143 A N -0.066 122.544 122.820 -0.349 0.000 1.902 143 A HA 0.164 4.484 4.320 0.001 0.000 0.217 143 A C 2.490 179.894 177.584 -0.300 0.000 1.181 143 A CA 2.012 53.838 52.037 -0.351 0.000 0.623 143 A CB -0.987 17.806 19.000 -0.345 0.000 0.818 143 A HN 1.053 nan 8.150 nan 0.000 0.443 144 A N -0.277 122.387 122.820 -0.261 0.000 1.933 144 A HA -0.051 4.270 4.320 0.001 0.000 0.218 144 A C 2.162 179.555 177.584 -0.318 0.000 1.175 144 A CA 1.504 53.388 52.037 -0.255 0.000 0.628 144 A CB -0.562 18.332 19.000 -0.177 0.000 0.814 144 A HN 0.482 nan 8.150 nan 0.000 0.444 145 L N -0.805 120.245 121.223 -0.289 0.000 2.056 145 L HA -0.147 4.194 4.340 0.001 0.000 0.207 145 L C 2.472 179.157 176.870 -0.309 0.000 1.078 145 L CA 1.147 55.816 54.840 -0.284 0.000 0.749 145 L CB -0.465 41.433 42.059 -0.269 0.000 0.901 145 L HN 0.376 nan 8.230 nan 0.000 0.433 146 I N -0.341 120.044 120.570 -0.309 0.000 2.202 146 I HA -0.302 3.868 4.170 0.001 0.000 0.242 146 I C 2.413 178.360 176.117 -0.283 0.000 1.091 146 I CA 1.276 62.411 61.300 -0.275 0.000 1.368 146 I CB -0.197 37.635 38.000 -0.280 0.000 1.058 146 I HN 0.193 nan 8.210 nan 0.000 0.410 147 L N 0.522 121.550 121.223 -0.324 0.000 2.083 147 L HA -0.212 4.129 4.340 0.001 0.000 0.209 147 L C 2.856 179.422 176.870 -0.506 0.000 1.083 147 L CA 1.297 55.934 54.840 -0.339 0.000 0.752 147 L CB -0.767 41.098 42.059 -0.322 0.000 0.899 147 L HN 0.250 nan 8.230 nan 0.000 0.433 148 A N 0.306 122.663 122.820 -0.773 0.000 1.940 148 A HA -0.233 4.088 4.320 0.001 0.000 0.219 148 A C 2.259 179.525 177.584 -0.531 0.000 1.176 148 A CA 1.820 53.086 52.037 -1.285 0.000 0.631 148 A CB -0.333 17.973 19.000 -1.155 0.000 0.814 148 A HN 0.362 nan 8.150 nan 0.000 0.446 149 K N -0.740 119.469 120.400 -0.319 0.000 2.418 149 K HA 0.030 4.351 4.320 0.001 0.000 0.195 149 K C 1.510 178.040 176.600 -0.116 0.000 1.035 149 K CA 0.618 56.814 56.287 -0.152 0.000 1.003 149 K CB 0.147 32.574 32.500 -0.121 0.000 0.793 149 K HN 0.171 nan 8.250 nan 0.000 0.494 150 K N 0.249 120.558 120.400 -0.152 0.000 2.262 150 K HA 0.052 4.373 4.320 0.001 0.000 0.200 150 K C 1.865 178.430 176.600 -0.059 0.000 1.049 150 K CA 0.607 56.838 56.287 -0.094 0.000 0.979 150 K CB 0.213 32.653 32.500 -0.101 0.000 0.773 150 K HN -0.043 nan 8.250 nan 0.000 0.474 151 V N 0.597 120.471 119.914 -0.066 0.000 2.599 151 V HA -0.004 4.116 4.120 0.001 0.000 0.245 151 V C 0.892 177.034 176.094 0.080 0.000 1.046 151 V CA 0.865 63.185 62.300 0.033 0.000 1.065 151 V CB 0.210 32.123 31.823 0.151 0.000 0.703 151 V HN 0.061 nan 8.190 nan 0.000 0.464 152 S N -1.056 114.703 115.700 0.097 0.000 2.689 152 S HA 0.391 4.861 4.470 0.001 0.000 0.306 152 S C 0.739 175.368 174.600 0.049 0.000 1.104 152 S CA -0.780 57.482 58.200 0.104 0.000 0.973 152 S CB 1.944 65.264 63.200 0.201 0.000 1.121 152 S HN 0.094 nan 8.310 nan 0.000 0.523 153 K N 1.263 121.690 120.400 0.045 0.000 2.063 153 K HA -0.078 4.243 4.320 0.001 0.000 0.208 153 K C 0.389 177.006 176.600 0.028 0.000 1.048 153 K CA 1.567 57.872 56.287 0.029 0.000 0.928 153 K CB -0.540 31.977 32.500 0.028 0.000 0.713 153 K HN 0.781 nan 8.250 nan 0.000 0.442 154 N N -3.002 115.726 118.700 0.047 0.000 2.934 154 N HA 0.033 4.773 4.740 0.001 0.000 0.253 154 N C 0.428 175.984 175.510 0.075 0.000 1.466 154 N CA -0.166 52.912 53.050 0.046 0.000 0.858 154 N CB 0.579 39.096 38.487 0.049 0.000 1.459 154 N HN -0.151 nan 8.380 nan 0.000 0.532 155 T N -3.225 111.369 114.554 0.067 0.000 2.867 155 T HA -0.087 4.264 4.350 0.001 0.000 0.268 155 T C 1.452 176.246 174.700 0.158 0.000 1.057 155 T CA 1.612 63.768 62.100 0.094 0.000 1.136 155 T CB -0.713 68.185 68.868 0.050 0.000 0.874 155 T HN 0.363 nan 8.240 nan 0.000 0.466 156 S N 1.725 117.522 115.700 0.161 0.000 2.356 156 S HA -0.115 4.356 4.470 0.001 0.000 0.223 156 S C 1.827 176.557 174.600 0.217 0.000 1.032 156 S CA 1.451 59.793 58.200 0.236 0.000 1.005 156 S CB -0.602 62.704 63.200 0.177 0.000 0.867 156 S HN 0.580 nan 8.310 nan 0.000 0.449 157 D N 0.385 120.874 120.400 0.149 0.000 2.144 157 D HA -0.046 4.595 4.640 0.001 0.000 0.199 157 D C 1.522 177.882 176.300 0.100 0.000 0.984 157 D CA 0.637 54.704 54.000 0.111 0.000 0.834 157 D CB -0.325 40.525 40.800 0.085 0.000 0.955 157 D HN 0.356 nan 8.370 nan 0.000 0.465 158 F N 1.208 121.147 119.950 -0.019 0.000 2.146 158 F HA -0.182 4.345 4.527 0.001 0.000 0.298 158 F C 2.175 177.910 175.800 -0.108 0.000 1.096 158 F CA 0.923 58.880 58.000 -0.072 0.000 1.275 158 F CB -0.190 38.753 39.000 -0.094 0.000 1.008 158 F HN -0.215 nan 8.300 nan 0.000 0.480 159 V N 0.183 120.083 119.914 -0.023 0.000 2.407 159 V HA -0.283 3.837 4.120 0.001 0.000 0.248 159 V C 2.006 177.972 176.094 -0.215 0.000 1.055 159 V CA 2.063 64.205 62.300 -0.263 0.000 1.049 159 V CB -0.723 30.774 31.823 -0.543 0.000 0.662 159 V HN 0.264 nan 8.190 nan 0.000 0.455 160 D N -0.149 120.256 120.400 0.008 0.000 2.117 160 D HA -0.142 4.498 4.640 0.001 0.000 0.197 160 D C 1.954 178.217 176.300 -0.061 0.000 0.987 160 D CA 1.040 55.088 54.000 0.081 0.000 0.829 160 D CB -0.224 40.643 40.800 0.111 0.000 0.961 160 D HN 0.338 nan 8.370 nan 0.000 0.460 161 L N 0.180 121.292 121.223 -0.184 0.000 2.046 161 L HA -0.107 4.234 4.340 0.001 0.000 0.208 161 L C 2.255 178.922 176.870 -0.338 0.000 1.077 161 L CA 1.383 56.057 54.840 -0.278 0.000 0.747 161 L CB -0.294 41.507 42.059 -0.430 0.000 0.896 161 L HN -0.002 nan 8.230 nan 0.000 0.432 162 M N -0.977 118.340 119.600 -0.472 0.000 2.117 162 M HA -0.193 4.287 4.480 0.001 0.000 0.262 162 M C 1.866 178.140 176.300 -0.044 0.000 1.065 162 M CA 1.578 56.620 55.300 -0.429 0.000 1.114 162 M CB -0.519 31.674 32.600 -0.679 0.000 1.361 162 M HN 0.280 nan 8.290 nan 0.000 0.408 163 N N 0.337 119.055 118.700 0.030 0.000 2.270 163 N HA -0.080 4.661 4.740 0.001 0.000 0.181 163 N C 1.304 176.867 175.510 0.087 0.000 1.016 163 N CA 0.945 54.085 53.050 0.149 0.000 0.870 163 N CB -0.485 38.097 38.487 0.157 0.000 0.979 163 N HN 0.356 nan 8.380 nan 0.000 0.431 164 N N 1.250 119.962 118.700 0.021 0.000 2.142 164 N HA -0.127 4.614 4.740 0.001 0.000 0.186 164 N C 1.708 177.212 175.510 -0.010 0.000 1.023 164 N CA 0.829 53.882 53.050 0.005 0.000 0.852 164 N CB -0.174 38.299 38.487 -0.024 0.000 0.998 164 N HN 0.181 nan 8.380 nan 0.000 0.424 165 K N 1.529 121.905 120.400 -0.040 0.000 2.057 165 K HA 0.048 4.368 4.320 0.001 0.000 0.207 165 K C 1.785 178.394 176.600 0.016 0.000 1.049 165 K CA 1.385 57.649 56.287 -0.038 0.000 0.931 165 K CB -0.693 31.756 32.500 -0.084 0.000 0.714 165 K HN 0.081 nan 8.250 nan 0.000 0.440 166 A N 1.050 123.921 122.820 0.085 0.000 1.873 166 A HA -0.264 4.056 4.320 0.001 0.000 0.218 166 A C 2.210 179.822 177.584 0.047 0.000 1.193 166 A CA 2.273 54.376 52.037 0.110 0.000 0.629 166 A CB -0.716 18.390 19.000 0.176 0.000 0.826 166 A HN 0.469 nan 8.150 nan 0.000 0.447 167 K N -0.546 119.881 120.400 0.045 0.000 2.057 167 K HA -0.060 4.261 4.320 0.001 0.000 0.207 167 K C 2.101 178.704 176.600 0.005 0.000 1.049 167 K CA 1.225 57.528 56.287 0.028 0.000 0.931 167 K CB -0.336 32.184 32.500 0.033 0.000 0.714 167 K HN 0.373 nan 8.250 nan 0.000 0.440 168 A N 1.394 124.209 122.820 -0.009 0.000 2.019 168 A HA -0.078 4.243 4.320 0.001 0.000 0.219 168 A C 1.886 179.440 177.584 -0.050 0.000 1.164 168 A CA 1.467 53.489 52.037 -0.024 0.000 0.644 168 A CB -0.621 18.361 19.000 -0.031 0.000 0.805 168 A HN 0.595 nan 8.150 nan 0.000 0.449 169 I N -5.665 114.851 120.570 -0.090 0.000 3.976 169 I HA 0.526 4.697 4.170 0.001 0.000 0.337 169 I C 0.987 177.077 176.117 -0.045 0.000 1.359 169 I CA 0.466 61.658 61.300 -0.179 0.000 1.098 169 I CB 0.082 37.737 38.000 -0.574 0.000 1.027 169 I HN 0.307 nan 8.210 nan 0.000 0.394 170 G N 2.334 111.132 108.800 -0.002 0.000 2.132 170 G HA2 -0.256 3.705 3.960 0.001 0.000 0.228 170 G HA3 -0.256 3.705 3.960 0.001 0.000 0.228 170 G C 0.102 175.028 174.900 0.044 0.000 1.000 170 G CA 0.049 45.170 45.100 0.035 0.000 0.693 170 G HN 0.435 nan 8.290 nan 0.000 0.515 171 M N 0.617 120.237 119.600 0.034 0.000 3.422 171 M HA 0.252 4.732 4.480 0.001 0.000 0.248 171 M C 1.549 177.868 176.300 0.031 0.000 1.433 171 M CA 0.032 55.357 55.300 0.042 0.000 1.592 171 M CB 0.142 32.773 32.600 0.052 0.000 1.078 171 M HN 0.151 nan 8.290 nan 0.000 0.578 172 K N 0.444 120.863 120.400 0.031 0.000 2.360 172 K HA -0.041 4.279 4.320 0.001 0.000 0.201 172 K C 0.630 177.238 176.600 0.014 0.000 1.046 172 K CA 0.744 57.045 56.287 0.023 0.000 0.945 172 K CB 0.078 32.592 32.500 0.023 0.000 0.750 172 K HN 0.537 nan 8.250 nan 0.000 0.464 173 N N 0.806 119.514 118.700 0.013 0.000 2.338 173 N HA 0.055 4.796 4.740 0.001 0.000 0.251 173 N C -0.865 174.635 175.510 -0.016 0.000 1.199 173 N CA 0.188 53.240 53.050 0.004 0.000 0.879 173 N CB 1.405 39.900 38.487 0.013 0.000 1.159 173 N HN -0.060 nan 8.380 nan 0.000 0.514 174 T N -0.085 114.445 114.554 -0.040 0.000 2.829 174 T HA 0.283 4.634 4.350 0.001 0.000 0.280 174 T C -1.131 173.474 174.700 -0.159 0.000 0.999 174 T CA -0.250 61.759 62.100 -0.151 0.000 0.983 174 T CB 1.972 70.725 68.868 -0.190 0.000 0.968 174 T HN 0.186 nan 8.240 nan 0.000 0.446 175 H N 1.742 120.577 119.070 -0.393 0.000 3.017 175 H HA 0.521 5.078 4.556 0.001 0.000 0.340 175 H C -1.755 173.354 175.328 -0.365 0.000 1.014 175 H CA -0.847 55.032 56.048 -0.282 0.000 1.341 175 H CB 0.382 30.086 29.762 -0.097 0.000 1.739 175 H HN 0.404 nan 8.280 nan 0.000 0.506 176 F N 4.350 123.982 119.950 -0.531 0.000 2.399 176 F HA 0.277 4.805 4.527 0.001 0.000 0.334 176 F C 1.199 176.570 175.800 -0.714 0.000 1.097 176 F CA -0.333 57.391 58.000 -0.460 0.000 1.076 176 F CB 1.713 40.514 39.000 -0.332 0.000 1.162 176 F HN 0.474 nan 8.300 nan 0.000 0.495 177 V N -0.842 118.930 119.914 -0.237 0.000 3.432 177 V HA 0.434 4.555 4.120 0.001 0.000 0.298 177 V C -0.624 175.343 176.094 -0.211 0.000 1.464 177 V CA 0.121 62.262 62.300 -0.266 0.000 1.046 177 V CB -0.704 31.130 31.823 0.019 0.000 0.887 177 V HN 0.863 nan 8.190 nan 0.000 0.441 178 N N -1.744 116.868 118.700 -0.147 0.000 3.355 178 N HA 0.445 5.186 4.740 0.001 0.000 0.238 178 N C -3.197 172.289 175.510 -0.041 0.000 1.466 178 N CA -0.914 52.092 53.050 -0.073 0.000 0.882 178 N CB 0.703 39.181 38.487 -0.015 0.000 1.406 178 N HN -0.181 nan 8.380 nan 0.000 0.500 179 P HA 0.104 nan 4.420 nan 0.000 0.249 179 P C 0.415 177.694 177.300 -0.036 0.000 1.229 179 P CA 1.023 64.129 63.100 0.010 0.000 0.788 179 P CB 0.282 31.935 31.700 -0.078 0.000 1.072 180 T N -6.259 108.275 114.554 -0.032 0.000 2.964 180 T HA 0.377 4.728 4.350 0.001 0.000 0.249 180 T C 1.573 176.272 174.700 -0.003 0.000 1.000 180 T CA 0.876 62.956 62.100 -0.032 0.000 0.992 180 T CB -0.144 68.688 68.868 -0.059 0.000 1.087 180 T HN 0.113 nan 8.240 nan 0.000 0.489 181 G N 1.601 110.409 108.800 0.013 0.000 2.254 181 G HA2 0.014 3.975 3.960 0.001 0.000 0.225 181 G HA3 0.014 3.975 3.960 0.001 0.000 0.225 181 G C 0.475 175.357 174.900 -0.030 0.000 1.003 181 G CA -0.029 45.078 45.100 0.012 0.000 0.622 181 G HN 1.238 nan 8.290 nan 0.000 0.507 182 A N 0.404 123.204 122.820 -0.035 0.000 2.448 182 A HA 0.589 4.909 4.320 0.001 0.000 0.239 182 A C 0.516 178.075 177.584 -0.042 0.000 1.080 182 A CA 0.550 52.558 52.037 -0.049 0.000 0.779 182 A CB 0.166 19.142 19.000 -0.041 0.000 1.026 182 A HN 0.513 nan 8.150 nan 0.000 0.499 183 E N 0.698 120.866 120.200 -0.054 0.000 2.437 183 E HA 0.003 4.354 4.350 0.001 0.000 0.263 183 E C 0.856 177.447 176.600 -0.016 0.000 1.030 183 E CA 0.100 56.475 56.400 -0.042 0.000 0.934 183 E CB 0.333 30.003 29.700 -0.050 0.000 0.943 183 E HN 0.595 nan 8.360 nan 0.000 0.444 184 N N 0.861 119.562 118.700 0.001 0.000 2.223 184 N HA -0.155 4.585 4.740 0.001 0.000 0.185 184 N C 1.479 176.996 175.510 0.013 0.000 1.016 184 N CA 1.300 54.362 53.050 0.020 0.000 0.863 184 N CB -0.237 38.276 38.487 0.044 0.000 0.983 184 N HN 0.507 nan 8.380 nan 0.000 0.429 185 S N 0.537 116.237 115.700 0.000 0.000 2.400 185 S HA -0.083 4.388 4.470 0.001 0.000 0.232 185 S C 1.797 176.394 174.600 -0.005 0.000 1.025 185 S CA 0.718 58.915 58.200 -0.005 0.000 0.993 185 S CB -0.246 62.946 63.200 -0.013 0.000 0.808 185 S HN 0.283 nan 8.310 nan 0.000 0.478 186 R N 0.575 121.070 120.500 -0.008 0.000 2.235 186 R HA 0.269 4.609 4.340 0.001 0.000 0.213 186 R C 1.817 178.128 176.300 0.018 0.000 1.059 186 R CA 0.738 56.835 56.100 -0.005 0.000 0.997 186 R CB -0.398 29.889 30.300 -0.021 0.000 0.884 186 R HN 0.445 nan 8.270 nan 0.000 0.462 187 L N 0.049 121.293 121.223 0.035 0.000 2.492 187 L HA 0.049 4.390 4.340 0.001 0.000 0.223 187 L C 0.800 177.735 176.870 0.109 0.000 1.132 187 L CA 0.319 55.215 54.840 0.093 0.000 0.850 187 L CB -0.255 41.859 42.059 0.092 0.000 0.966 187 L HN 0.173 nan 8.230 nan 0.000 0.454 188 R N -0.916 119.602 120.500 0.029 0.000 3.853 188 R HA -0.344 3.997 4.340 0.001 0.000 0.440 188 R C 1.568 177.808 176.300 -0.101 0.000 0.241 188 R CA 1.427 57.508 56.100 -0.031 0.000 1.395 188 R CB -1.613 28.665 30.300 -0.036 0.000 0.984 188 R HN 0.144 nan 8.270 nan 0.000 0.570 189 S N -0.221 115.323 115.700 -0.260 0.000 2.507 189 S HA -0.001 4.470 4.470 0.001 0.000 0.235 189 S C 1.202 175.541 174.600 -0.435 0.000 0.988 189 S CA 1.101 59.077 58.200 -0.373 0.000 0.944 189 S CB -0.129 62.773 63.200 -0.496 0.000 0.762 189 S HN 0.348 nan 8.310 nan 0.000 0.526 190 F N 1.812 121.747 119.950 -0.025 0.000 2.765 190 F HA 0.478 5.006 4.527 0.001 0.000 0.302 190 F C 1.200 176.988 175.800 -0.019 0.000 1.111 190 F CA -0.413 57.569 58.000 -0.031 0.000 1.359 190 F CB -0.643 38.326 39.000 -0.052 0.000 1.097 190 F HN 0.114 nan 8.300 nan 0.000 0.577 191 A N 1.397 124.272 122.820 0.091 0.000 2.498 191 A HA 0.322 4.643 4.320 0.001 0.000 0.239 191 A C -2.221 175.416 177.584 0.088 0.000 1.068 191 A CA -1.178 50.907 52.037 0.081 0.000 0.766 191 A CB -0.527 18.505 19.000 0.054 0.000 1.003 191 A HN -0.049 nan 8.150 nan 0.000 0.497 192 P HA 0.127 nan 4.420 nan 0.000 0.267 192 P C 0.921 178.307 177.300 0.144 0.000 1.209 192 P CA 0.114 63.303 63.100 0.147 0.000 0.763 192 P CB 0.494 32.321 31.700 0.212 0.000 0.816 193 T N 2.797 117.407 114.554 0.093 0.000 2.653 193 T HA -0.252 4.099 4.350 0.001 0.000 0.268 193 T C 1.581 176.301 174.700 0.033 0.000 1.035 193 T CA 1.624 63.754 62.100 0.050 0.000 1.154 193 T CB -0.378 68.508 68.868 0.029 0.000 0.862 193 T HN 0.497 nan 8.240 nan 0.000 0.441 194 K N -0.210 120.211 120.400 0.035 0.000 2.280 194 K HA -0.091 4.230 4.320 0.001 0.000 0.202 194 K C 1.039 177.467 176.600 -0.288 0.000 1.047 194 K CA 1.235 57.445 56.287 -0.128 0.000 0.942 194 K CB -0.059 32.333 32.500 -0.180 0.000 0.739 194 K HN 0.471 nan 8.250 nan 0.000 0.457 195 Y N -0.359 119.965 120.300 0.040 0.000 2.481 195 Y HA 0.202 4.753 4.550 0.001 0.000 0.247 195 Y C 1.528 177.450 175.900 0.037 0.000 1.151 195 Y CA -0.347 57.783 58.100 0.051 0.000 1.238 195 Y CB 0.533 39.025 38.460 0.053 0.000 1.179 195 Y HN -0.079 nan 8.280 nan 0.000 0.524 196 K N 1.132 121.606 120.400 0.124 0.000 2.173 196 K HA -0.217 4.103 4.320 0.001 0.000 0.207 196 K C 0.920 177.553 176.600 0.055 0.000 1.046 196 K CA 2.044 58.377 56.287 0.078 0.000 0.929 196 K CB -0.061 32.462 32.500 0.038 0.000 0.720 196 K HN 0.388 nan 8.250 nan 0.000 0.453 197 D N -0.123 120.302 120.400 0.043 0.000 2.336 197 D HA -0.042 4.599 4.640 0.001 0.000 0.228 197 D C -0.406 175.923 176.300 0.047 0.000 1.120 197 D CA 0.118 54.136 54.000 0.029 0.000 0.839 197 D CB 0.012 40.816 40.800 0.007 0.000 0.932 197 D HN 0.197 nan 8.370 nan 0.000 0.509 198 Q N 0.056 119.911 119.800 0.091 0.000 2.322 198 Q HA 0.278 4.619 4.340 0.001 0.000 0.265 198 Q C 0.066 176.119 176.000 0.088 0.000 0.985 198 Q CA -0.481 55.389 55.803 0.113 0.000 0.849 198 Q CB 2.486 31.357 28.738 0.222 0.000 1.274 198 Q HN -0.050 nan 8.270 nan 0.000 0.449 199 E N 2.566 122.796 120.200 0.049 0.000 2.162 199 E HA 0.040 4.390 4.350 0.001 0.000 0.193 199 E C -0.340 176.261 176.600 0.001 0.000 0.953 199 E CA 0.819 57.230 56.400 0.018 0.000 0.849 199 E CB 0.651 30.347 29.700 -0.006 0.000 0.810 199 E HN 0.364 nan 8.360 nan 0.000 0.470 200 R N -0.053 120.447 120.500 -0.001 0.000 2.604 200 R HA 0.491 4.832 4.340 0.001 0.000 0.287 200 R C -0.747 175.540 176.300 -0.021 0.000 0.970 200 R CA -0.535 55.543 56.100 -0.036 0.000 0.946 200 R CB 1.893 32.150 30.300 -0.073 0.000 1.127 200 R HN -0.053 nan 8.270 nan 0.000 0.473 201 T N 1.653 116.174 114.554 -0.054 0.000 2.845 201 T HA 0.384 4.735 4.350 0.001 0.000 0.288 201 T C -0.385 174.250 174.700 -0.109 0.000 0.980 201 T CA -0.440 61.624 62.100 -0.061 0.000 1.071 201 T CB 1.268 70.131 68.868 -0.009 0.000 0.941 201 T HN 0.146 nan 8.240 nan 0.000 0.487 202 V N 2.442 122.275 119.914 -0.135 0.000 2.709 202 V HA 0.811 4.931 4.120 0.001 0.000 0.308 202 V C 0.142 176.142 176.094 -0.155 0.000 1.062 202 V CA -0.582 61.646 62.300 -0.120 0.000 0.901 202 V CB 2.124 33.911 31.823 -0.060 0.000 1.003 202 V HN 1.018 nan 8.190 nan 0.000 0.425 203 T N 2.035 116.536 114.554 -0.088 0.000 2.645 203 T HA 0.754 5.104 4.350 0.001 0.000 0.300 203 T C -0.743 173.978 174.700 0.035 0.000 1.210 203 T CA 0.396 62.469 62.100 -0.044 0.000 1.034 203 T CB 2.099 70.949 68.868 -0.030 0.000 1.537 203 T HN 1.047 nan 8.240 nan 0.000 0.492 204 T N -1.243 113.359 114.554 0.080 0.000 2.865 204 T HA 0.757 5.108 4.350 0.001 0.000 0.294 204 T C 1.330 176.099 174.700 0.114 0.000 1.119 204 T CA -0.004 62.148 62.100 0.087 0.000 1.007 204 T CB 1.127 70.033 68.868 0.064 0.000 1.225 204 T HN 0.778 nan 8.240 nan 0.000 0.515 205 A N 0.572 123.443 122.820 0.085 0.000 1.898 205 A HA 0.008 4.329 4.320 0.001 0.000 0.216 205 A C 2.380 180.029 177.584 0.108 0.000 1.181 205 A CA 1.614 53.711 52.037 0.100 0.000 0.620 205 A CB -0.847 18.192 19.000 0.064 0.000 0.819 205 A HN 0.899 nan 8.150 nan 0.000 0.442 206 R N -0.356 120.187 120.500 0.072 0.000 2.073 206 R HA -0.167 4.173 4.340 0.001 0.000 0.234 206 R C 1.319 177.669 176.300 0.083 0.000 1.134 206 R CA 1.893 58.027 56.100 0.056 0.000 0.952 206 R CB -0.376 29.945 30.300 0.035 0.000 0.850 206 R HN 0.413 nan 8.270 nan 0.000 0.433 207 D N -0.514 119.953 120.400 0.112 0.000 2.144 207 D HA -0.166 4.475 4.640 0.001 0.000 0.199 207 D C 1.514 177.904 176.300 0.151 0.000 0.984 207 D CA 1.105 55.179 54.000 0.124 0.000 0.834 207 D CB -0.254 40.624 40.800 0.131 0.000 0.955 207 D HN 0.262 nan 8.370 nan 0.000 0.465 208 Y N 0.861 121.188 120.300 0.045 0.000 2.373 208 Y HA 0.051 4.602 4.550 0.001 0.000 0.293 208 Y C 2.266 178.181 175.900 0.024 0.000 1.129 208 Y CA 0.542 58.674 58.100 0.053 0.000 1.226 208 Y CB -0.309 38.193 38.460 0.070 0.000 1.000 208 Y HN -0.071 nan 8.280 nan 0.000 0.549 209 A N -0.289 122.586 122.820 0.092 0.000 1.929 209 A HA -0.118 4.202 4.320 0.001 0.000 0.216 209 A C 2.229 179.781 177.584 -0.053 0.000 1.176 209 A CA 1.396 53.434 52.037 0.002 0.000 0.628 209 A CB -0.869 18.125 19.000 -0.010 0.000 0.816 209 A HN 0.426 nan 8.150 nan 0.000 0.444 210 I N -0.678 119.887 120.570 -0.009 0.000 2.179 210 I HA -0.246 3.925 4.170 0.001 0.000 0.242 210 I C 2.425 178.588 176.117 0.076 0.000 1.088 210 I CA 1.266 62.598 61.300 0.053 0.000 1.357 210 I CB -0.268 37.803 38.000 0.118 0.000 1.051 210 I HN 0.412 nan 8.210 nan 0.000 0.409 211 L N 0.894 122.074 121.223 -0.071 0.000 2.012 211 L HA -0.276 4.065 4.340 0.001 0.000 0.210 211 L C 1.981 178.711 176.870 -0.234 0.000 1.073 211 L CA 2.060 56.771 54.840 -0.215 0.000 0.748 211 L CB -0.912 40.864 42.059 -0.472 0.000 0.891 211 L HN 0.210 nan 8.230 nan 0.000 0.431 212 D N -0.338 119.945 120.400 -0.196 0.000 2.133 212 D HA -0.226 4.415 4.640 0.001 0.000 0.195 212 D C 2.324 178.531 176.300 -0.154 0.000 0.997 212 D CA 1.853 55.753 54.000 -0.167 0.000 0.840 212 D CB -0.336 40.397 40.800 -0.111 0.000 0.947 212 D HN 0.403 nan 8.370 nan 0.000 0.452 213 L N 0.230 121.367 121.223 -0.142 0.000 2.042 213 L HA -0.193 4.147 4.340 0.001 0.000 0.210 213 L C 2.521 179.287 176.870 -0.172 0.000 1.076 213 L CA 1.152 55.884 54.840 -0.181 0.000 0.749 213 L CB -0.463 41.406 42.059 -0.317 0.000 0.893 213 L HN 0.212 nan 8.230 nan 0.000 0.432 214 H N -1.062 117.946 119.070 -0.103 0.000 2.363 214 H HA -0.069 4.488 4.556 0.001 0.000 0.301 214 H C 2.434 177.615 175.328 -0.245 0.000 1.074 214 H CA 1.547 57.528 56.048 -0.112 0.000 1.354 214 H CB 0.106 29.788 29.762 -0.134 0.000 1.397 214 H HN 0.146 nan 8.280 nan 0.000 0.516 215 V N 1.636 121.334 119.914 -0.360 0.000 2.255 215 V HA -0.240 3.881 4.120 0.001 0.000 0.247 215 V C 2.675 178.711 176.094 -0.097 0.000 1.051 215 V CA 1.288 63.374 62.300 -0.356 0.000 1.018 215 V CB -0.424 31.184 31.823 -0.358 0.000 0.641 215 V HN 0.296 nan 8.190 nan 0.000 0.445 216 I N 0.298 120.812 120.570 -0.093 0.000 2.208 216 I HA -0.229 3.942 4.170 0.001 0.000 0.245 216 I C 2.462 178.569 176.117 -0.016 0.000 1.097 216 I CA 1.988 63.260 61.300 -0.047 0.000 1.363 216 I CB -1.090 36.872 38.000 -0.063 0.000 1.051 216 I HN 0.376 nan 8.210 nan 0.000 0.413 217 K N 1.410 121.797 120.400 -0.022 0.000 2.062 217 K HA -0.134 4.187 4.320 0.001 0.000 0.205 217 K C 1.894 178.520 176.600 0.044 0.000 1.051 217 K CA 1.508 57.797 56.287 0.004 0.000 0.941 217 K CB -0.036 32.455 32.500 -0.016 0.000 0.719 217 K HN 0.354 nan 8.250 nan 0.000 0.440 218 E N -0.823 119.429 120.200 0.086 0.000 2.216 218 E HA 0.016 4.367 4.350 0.001 0.000 0.192 218 E C -0.025 176.667 176.600 0.153 0.000 0.973 218 E CA 1.172 57.660 56.400 0.145 0.000 0.851 218 E CB 0.513 30.367 29.700 0.257 0.000 0.804 218 E HN 0.391 nan 8.360 nan 0.000 0.477 219 T N -1.033 113.621 114.554 0.167 0.000 3.514 219 T HA 0.201 4.552 4.350 0.001 0.000 0.259 219 T C -2.172 172.594 174.700 0.110 0.000 1.466 219 T CA -1.495 60.700 62.100 0.158 0.000 1.562 219 T CB 0.880 69.894 68.868 0.242 0.000 0.924 219 T HN -0.125 nan 8.240 nan 0.000 0.678 220 P HA -0.127 nan 4.420 nan 0.000 0.221 220 P C 1.329 178.660 177.300 0.051 0.000 1.145 220 P CA 0.807 63.934 63.100 0.045 0.000 0.795 220 P CB 0.348 32.064 31.700 0.027 0.000 0.775 221 K N 0.943 121.386 120.400 0.072 0.000 2.281 221 K HA -0.106 4.215 4.320 0.001 0.000 0.203 221 K C 2.061 178.745 176.600 0.139 0.000 1.046 221 K CA 0.744 57.073 56.287 0.071 0.000 0.938 221 K CB -1.495 31.069 32.500 0.107 0.000 0.737 221 K HN 0.106 nan 8.250 nan 0.000 0.458 222 I N 0.300 120.985 120.570 0.191 0.000 2.423 222 I HA -0.270 3.901 4.170 0.001 0.000 0.254 222 I C 1.433 177.674 176.117 0.208 0.000 1.151 222 I CA 1.119 62.586 61.300 0.278 0.000 1.421 222 I CB 0.052 38.153 38.000 0.168 0.000 1.079 222 I HN 0.209 nan 8.210 nan 0.000 0.431 223 L N 0.153 121.425 121.223 0.082 0.000 2.191 223 L HA -0.229 4.111 4.340 0.001 0.000 0.212 223 L C 1.955 178.810 176.870 -0.024 0.000 1.103 223 L CA 0.960 55.816 54.840 0.026 0.000 0.769 223 L CB -0.888 41.170 42.059 -0.002 0.000 0.908 223 L HN 0.235 nan 8.230 nan 0.000 0.438 224 D N 0.056 120.388 120.400 -0.113 0.000 2.182 224 D HA -0.174 4.467 4.640 0.001 0.000 0.201 224 D C 1.999 178.102 176.300 -0.327 0.000 0.986 224 D CA 1.501 55.333 54.000 -0.280 0.000 0.847 224 D CB -0.102 40.410 40.800 -0.481 0.000 0.942 224 D HN 0.274 nan 8.370 nan 0.000 0.467 225 F N 0.453 120.394 119.950 -0.015 0.000 2.220 225 F HA -0.016 4.512 4.527 0.001 0.000 0.290 225 F C 2.643 178.421 175.800 -0.038 0.000 1.080 225 F CA 1.138 59.124 58.000 -0.023 0.000 1.318 225 F CB -1.083 37.904 39.000 -0.021 0.000 1.063 225 F HN -0.083 nan 8.300 nan 0.000 0.498 226 T N -0.915 113.733 114.554 0.157 0.000 3.072 226 T HA -0.138 4.212 4.350 0.001 0.000 0.266 226 T C 1.499 176.203 174.700 0.006 0.000 1.127 226 T CA 0.970 63.104 62.100 0.056 0.000 1.107 226 T CB -0.601 68.287 68.868 0.034 0.000 0.910 226 T HN 0.453 nan 8.240 nan 0.000 0.513 227 K N 0.238 120.639 120.400 0.002 0.000 2.404 227 K HA 0.139 4.460 4.320 0.001 0.000 0.194 227 K C 0.377 176.969 176.600 -0.013 0.000 1.023 227 K CA -0.315 55.963 56.287 -0.015 0.000 1.094 227 K CB 0.149 32.635 32.500 -0.023 0.000 0.841 227 K HN 0.177 nan 8.250 nan 0.000 0.523 228 Q N 1.662 121.458 119.800 -0.007 0.000 2.271 228 Q HA 0.061 4.401 4.340 0.001 0.000 0.273 228 Q C 0.996 176.996 176.000 0.001 0.000 1.051 228 Q CA 0.275 56.076 55.803 -0.004 0.000 0.901 228 Q CB 1.184 29.929 28.738 0.011 0.000 1.174 228 Q HN 0.339 nan 8.270 nan 0.000 0.385 229 L N 0.838 122.069 121.223 0.013 0.000 2.209 229 L HA 0.058 4.399 4.340 0.001 0.000 0.207 229 L C 0.867 177.761 176.870 0.040 0.000 1.094 229 L CA 0.886 55.752 54.840 0.043 0.000 0.790 229 L CB 0.201 42.300 42.059 0.066 0.000 0.932 229 L HN 0.613 nan 8.230 nan 0.000 0.447 230 A N -0.049 122.757 122.820 -0.024 0.000 3.455 230 A HA 0.366 4.687 4.320 0.001 0.000 0.225 230 A C -2.544 174.962 177.584 -0.130 0.000 1.052 230 A CA -0.689 51.244 52.037 -0.173 0.000 1.005 230 A CB -0.317 18.537 19.000 -0.243 0.000 1.318 230 A HN -0.095 nan 8.150 nan 0.000 0.639 231 P HA 0.313 nan 4.420 nan 0.000 0.271 231 P C -0.329 177.014 177.300 0.072 0.000 1.218 231 P CA 0.607 63.727 63.100 0.033 0.000 0.780 231 P CB 1.104 32.854 31.700 0.084 0.000 0.901 232 T N 1.547 116.130 114.554 0.049 0.000 2.807 232 T HA 0.530 4.881 4.350 0.001 0.000 0.279 232 T C -0.345 174.407 174.700 0.088 0.000 0.993 232 T CA -0.224 61.908 62.100 0.053 0.000 0.970 232 T CB 1.082 69.936 68.868 -0.024 0.000 0.950 232 T HN 0.546 nan 8.240 nan 0.000 0.441 233 T N 2.147 116.802 114.554 0.169 0.000 3.041 233 T HA 0.310 4.661 4.350 0.001 0.000 0.321 233 T C -0.631 174.133 174.700 0.106 0.000 1.184 233 T CA -0.526 61.613 62.100 0.066 0.000 1.050 233 T CB 0.508 69.448 68.868 0.119 0.000 1.159 233 T HN 0.858 nan 8.240 nan 0.000 0.469 234 H N 2.495 121.449 119.070 -0.193 0.000 2.692 234 H HA -0.247 4.309 4.556 0.001 0.000 0.316 234 H C 1.088 176.432 175.328 0.027 0.000 1.176 234 H CA 0.941 56.905 56.048 -0.141 0.000 1.142 234 H CB -1.725 27.887 29.762 -0.251 0.000 1.475 234 H HN 1.610 nan 8.280 nan 0.000 0.423 235 A N -1.655 121.183 122.820 0.030 0.000 2.905 235 A HA -0.158 4.163 4.320 0.001 0.000 0.260 235 A C 0.340 177.950 177.584 0.043 0.000 1.398 235 A CA 1.023 53.080 52.037 0.034 0.000 0.840 235 A CB -1.519 17.504 19.000 0.038 0.000 1.059 235 A HN 0.431 nan 8.150 nan 0.000 0.647 236 V N -0.518 119.415 119.914 0.030 0.000 2.808 236 V HA 0.657 4.777 4.120 0.001 0.000 0.308 236 V C 0.151 176.083 176.094 -0.270 0.000 1.099 236 V CA -0.099 62.113 62.300 -0.147 0.000 0.920 236 V CB 2.264 33.948 31.823 -0.232 0.000 1.014 236 V HN 0.507 nan 8.190 nan 0.000 0.425 237 T N 3.769 118.112 114.554 -0.353 0.000 2.771 237 T HA 0.526 4.877 4.350 0.001 0.000 0.281 237 T C -0.933 173.461 174.700 -0.511 0.000 0.982 237 T CA -0.037 61.848 62.100 -0.359 0.000 0.978 237 T CB 0.392 69.015 68.868 -0.408 0.000 0.930 237 T HN 0.456 nan 8.240 nan 0.000 0.447 238 Y N 2.922 123.145 120.300 -0.127 0.000 2.804 238 Y HA 0.332 4.882 4.550 0.001 0.000 0.330 238 Y C 0.030 175.894 175.900 -0.059 0.000 1.092 238 Y CA -1.094 57.000 58.100 -0.010 0.000 1.315 238 Y CB -0.274 38.207 38.460 0.034 0.000 1.188 238 Y HN 0.599 nan 8.280 nan 0.000 0.512 239 Y N 0.730 121.122 120.300 0.154 0.000 2.610 239 Y HA -0.006 4.544 4.550 0.001 0.000 0.332 239 Y C 1.323 177.295 175.900 0.121 0.000 1.201 239 Y CA 0.270 58.450 58.100 0.134 0.000 1.465 239 Y CB 0.540 39.081 38.460 0.136 0.000 1.283 239 Y HN 0.357 nan 8.280 nan 0.000 0.563 240 T N 4.662 119.321 114.554 0.176 0.000 2.930 240 T HA 0.135 4.485 4.350 0.001 0.000 0.306 240 T C 0.183 174.886 174.700 0.005 0.000 1.045 240 T CA -0.416 61.657 62.100 -0.045 0.000 1.134 240 T CB -0.049 68.783 68.868 -0.060 0.000 0.961 240 T HN 0.502 nan 8.240 nan 0.000 0.545 241 F N 2.619 122.515 119.950 -0.090 0.000 2.772 241 F HA 0.468 4.996 4.527 0.001 0.000 0.302 241 F C 0.501 175.799 175.800 -0.838 0.000 1.136 241 F CA -1.411 56.316 58.000 -0.455 0.000 1.322 241 F CB -0.415 38.437 39.000 -0.248 0.000 0.967 241 F HN 0.357 nan 8.300 nan 0.000 0.513 242 N N 1.424 119.850 118.700 -0.458 0.000 2.949 242 N HA 0.108 4.849 4.740 0.001 0.000 0.243 242 N C 0.292 175.715 175.510 -0.145 0.000 1.113 242 N CA -0.682 52.193 53.050 -0.292 0.000 0.980 242 N CB -0.270 38.105 38.487 -0.187 0.000 1.256 242 N HN 0.133 nan 8.380 nan 0.000 0.508 243 F N 0.535 120.556 119.950 0.118 0.000 2.373 243 F HA -0.062 4.465 4.527 0.001 0.000 0.300 243 F C 2.085 177.922 175.800 0.061 0.000 1.080 243 F CA 0.488 58.541 58.000 0.088 0.000 1.417 243 F CB -0.408 38.642 39.000 0.083 0.000 1.070 243 F HN 0.365 nan 8.300 nan 0.000 0.546 244 S N -0.240 115.573 115.700 0.188 0.000 2.558 244 S HA 0.169 4.639 4.470 0.001 0.000 0.217 244 S C 0.872 175.506 174.600 0.058 0.000 0.975 244 S CA -0.204 58.066 58.200 0.116 0.000 0.912 244 S CB -0.283 62.966 63.200 0.082 0.000 0.776 244 S HN 0.109 nan 8.310 nan 0.000 0.526 245 L N 2.342 123.589 121.223 0.041 0.000 2.506 245 L HA 0.061 4.401 4.340 0.001 0.000 0.281 245 L C 0.905 177.796 176.870 0.036 0.000 1.228 245 L CA 0.006 54.856 54.840 0.018 0.000 0.850 245 L CB 0.212 42.276 42.059 0.008 0.000 1.110 245 L HN 0.266 nan 8.230 nan 0.000 0.496 246 E N 1.435 121.645 120.200 0.017 0.000 2.417 246 E HA 0.147 4.498 4.350 0.001 0.000 0.261 246 E C 0.950 177.567 176.600 0.029 0.000 1.000 246 E CA 0.809 57.220 56.400 0.018 0.000 0.919 246 E CB 0.333 30.033 29.700 0.000 0.000 0.955 246 E HN 0.756 nan 8.360 nan 0.000 0.455 247 G N 2.460 111.282 108.800 0.038 0.000 2.195 247 G HA2 -0.291 3.670 3.960 0.001 0.000 0.246 247 G HA3 -0.291 3.670 3.960 0.001 0.000 0.246 247 G C 0.317 175.259 174.900 0.070 0.000 0.984 247 G CA 0.080 45.207 45.100 0.046 0.000 0.633 247 G HN 0.857 nan 8.290 nan 0.000 0.525 248 A N -0.054 122.818 122.820 0.088 0.000 2.240 248 A HA 0.773 5.093 4.320 0.001 0.000 0.292 248 A C 1.429 179.090 177.584 0.129 0.000 1.121 248 A CA 0.809 52.925 52.037 0.132 0.000 0.851 248 A CB 0.315 19.414 19.000 0.166 0.000 1.167 248 A HN 0.238 nan 8.150 nan 0.000 0.503 249 K N -0.954 119.543 120.400 0.160 0.000 2.152 249 K HA -0.080 4.241 4.320 0.001 0.000 0.206 249 K C 0.462 177.096 176.600 0.057 0.000 1.048 249 K CA 1.648 57.982 56.287 0.079 0.000 0.933 249 K CB -0.221 32.284 32.500 0.009 0.000 0.721 249 K HN 0.635 nan 8.250 nan 0.000 0.447 250 M N 0.781 120.451 119.600 0.117 0.000 2.963 250 M HA 0.090 4.570 4.480 0.001 0.000 0.350 250 M C -0.318 176.052 176.300 0.117 0.000 1.253 250 M CA -0.319 55.044 55.300 0.104 0.000 0.856 250 M CB 1.491 34.156 32.600 0.108 0.000 1.356 250 M HN -0.136 nan 8.290 nan 0.000 0.510 251 S N 2.029 117.787 115.700 0.096 0.000 2.931 251 S HA -0.005 4.466 4.470 0.001 0.000 0.342 251 S C -0.438 174.200 174.600 0.062 0.000 1.220 251 S CA 0.010 58.254 58.200 0.073 0.000 1.045 251 S CB 0.032 63.263 63.200 0.052 0.000 0.758 251 S HN 0.447 nan 8.310 nan 0.000 0.508 252 L N 9.000 130.255 121.223 0.052 0.000 2.295 252 L HA 0.560 4.901 4.340 0.001 0.000 0.281 252 L C -2.472 174.402 176.870 0.006 0.000 1.018 252 L CA -2.101 52.763 54.840 0.040 0.000 0.841 252 L CB 1.180 43.269 42.059 0.049 0.000 1.218 252 L HN 0.392 nan 8.230 nan 0.000 0.424 253 P HA 0.185 nan 4.420 nan 0.000 0.261 253 P C 0.724 177.975 177.300 -0.081 0.000 1.173 253 P CA 1.208 64.279 63.100 -0.048 0.000 0.760 253 P CB 0.568 32.227 31.700 -0.068 0.000 0.783 254 G N 1.634 110.395 108.800 -0.065 0.000 2.175 254 G HA2 -0.219 3.742 3.960 0.001 0.000 0.244 254 G HA3 -0.219 3.742 3.960 0.001 0.000 0.244 254 G C 0.248 175.128 174.900 -0.033 0.000 0.982 254 G CA 0.020 45.080 45.100 -0.066 0.000 0.641 254 G HN 0.586 nan 8.290 nan 0.000 0.527 255 T N 2.090 116.631 114.554 -0.022 0.000 2.779 255 T HA 0.468 4.819 4.350 0.001 0.000 0.296 255 T C 0.579 175.266 174.700 -0.022 0.000 0.938 255 T CA 0.703 62.792 62.100 -0.018 0.000 1.119 255 T CB 1.129 69.989 68.868 -0.014 0.000 0.891 255 T HN 0.452 nan 8.240 nan 0.000 0.526 256 D N 0.939 121.323 120.400 -0.026 0.000 2.563 256 D HA 0.366 5.006 4.640 0.001 0.000 0.237 256 D C 0.674 176.958 176.300 -0.027 0.000 1.282 256 D CA -0.502 53.484 54.000 -0.024 0.000 0.816 256 D CB 0.317 41.104 40.800 -0.022 0.000 1.066 256 D HN 0.680 nan 8.370 nan 0.000 0.501 257 G N -1.001 107.774 108.800 -0.041 0.000 2.488 257 G HA2 0.477 4.437 3.960 0.001 0.000 0.301 257 G HA3 0.477 4.437 3.960 0.001 0.000 0.301 257 G C -0.685 174.165 174.900 -0.082 0.000 1.339 257 G CA -0.684 44.389 45.100 -0.045 0.000 0.803 257 G HN 0.064 nan 8.290 nan 0.000 0.482 258 L N -1.496 119.679 121.223 -0.080 0.000 2.769 258 L HA 0.576 4.916 4.340 0.001 0.000 0.175 258 L C 0.154 177.010 176.870 -0.024 0.000 1.099 258 L CA 0.190 55.009 54.840 -0.035 0.000 0.876 258 L CB 0.771 42.819 42.059 -0.017 0.000 1.498 258 L HN 0.450 nan 8.230 nan 0.000 0.499 259 K N 0.103 120.502 120.400 -0.001 0.000 2.557 259 K HA 0.402 4.723 4.320 0.001 0.000 0.261 259 K C -0.755 175.893 176.600 0.079 0.000 0.932 259 K CA -0.312 55.992 56.287 0.027 0.000 0.829 259 K CB 1.614 34.156 32.500 0.070 0.000 1.358 259 K HN 0.159 nan 8.250 nan 0.000 0.430 260 T N -0.698 113.915 114.554 0.098 0.000 2.897 260 T HA 0.900 5.251 4.350 0.001 0.000 0.278 260 T C 0.158 174.965 174.700 0.179 0.000 0.981 260 T CA -0.555 61.658 62.100 0.189 0.000 0.973 260 T CB 1.596 70.610 68.868 0.243 0.000 1.092 260 T HN 0.706 nan 8.240 nan 0.000 0.543 261 G N -0.148 108.756 108.800 0.174 0.000 2.752 261 G HA2 0.561 4.521 3.960 0.001 0.000 0.298 261 G HA3 0.561 4.521 3.960 0.001 0.000 0.298 261 G C -1.068 173.875 174.900 0.071 0.000 1.434 261 G CA -0.464 44.700 45.100 0.105 0.000 1.004 261 G HN 1.340 nan 8.290 nan 0.000 0.560 262 S N -0.463 115.229 115.700 -0.012 0.000 2.565 262 S HA 0.927 5.398 4.470 0.001 0.000 0.269 262 S C -0.413 173.987 174.600 -0.332 0.000 1.153 262 S CA 0.051 58.154 58.200 -0.161 0.000 0.835 262 S CB 1.828 64.947 63.200 -0.135 0.000 1.122 262 S HN 2.441 nan 8.310 nan 0.000 0.462 263 S N -0.206 115.121 115.700 -0.621 0.000 2.656 263 S HA 0.446 4.917 4.470 0.001 0.000 0.265 263 S C -0.458 173.452 174.600 -1.150 0.000 1.132 263 S CA -0.069 57.594 58.200 -0.894 0.000 0.819 263 S CB 0.271 63.192 63.200 -0.465 0.000 1.119 263 S HN 0.899 nan 8.310 nan 0.000 0.476 264 D N 0.535 120.364 120.400 -0.951 0.000 2.350 264 D HA -0.009 4.632 4.640 0.001 0.000 0.216 264 D C 1.525 177.682 176.300 -0.239 0.000 0.968 264 D CA 1.715 55.441 54.000 -0.455 0.000 0.894 264 D CB -0.579 40.139 40.800 -0.136 0.000 0.909 264 D HN 0.729 nan 8.370 nan 0.000 0.520 265 T N -4.185 110.189 114.554 -0.299 0.000 2.990 265 T HA 0.480 4.830 4.350 0.001 0.000 0.250 265 T C 1.777 176.259 174.700 -0.364 0.000 1.041 265 T CA 0.170 62.100 62.100 -0.284 0.000 1.010 265 T CB 0.152 68.826 68.868 -0.322 0.000 1.003 265 T HN 0.167 nan 8.240 nan 0.000 0.499 266 A N 1.343 123.976 122.820 -0.311 0.000 2.147 266 A HA 0.328 4.649 4.320 0.001 0.000 0.211 266 A C 1.065 178.792 177.584 0.238 0.000 1.160 266 A CA 0.025 51.966 52.037 -0.159 0.000 0.781 266 A CB -0.366 18.536 19.000 -0.162 0.000 0.842 266 A HN 0.473 nan 8.150 nan 0.000 0.475 267 N N -1.729 116.981 118.700 0.016 0.000 1.220 267 N HA -0.232 4.508 4.740 0.001 0.000 0.114 267 N C -0.698 174.674 175.510 -0.230 0.000 0.835 267 N CA 1.808 54.853 53.050 -0.009 0.000 0.863 267 N CB -1.085 37.555 38.487 0.255 0.000 0.992 267 N HN 0.370 nan 8.380 nan 0.000 0.632 268 Y N 1.671 122.100 120.300 0.216 0.000 2.331 268 Y HA 0.480 5.031 4.550 0.001 0.000 0.338 268 Y C 0.409 176.369 175.900 0.099 0.000 0.976 268 Y CA -0.514 57.682 58.100 0.160 0.000 1.137 268 Y CB 0.911 39.456 38.460 0.141 0.000 1.172 268 Y HN 0.291 nan 8.280 nan 0.000 0.478 269 N N 2.462 121.282 118.700 0.199 0.000 2.402 269 N HA 0.615 5.355 4.740 0.001 0.000 0.294 269 N C -1.402 174.232 175.510 0.205 0.000 1.203 269 N CA -1.109 52.029 53.050 0.147 0.000 0.838 269 N CB 2.070 40.636 38.487 0.133 0.000 1.306 269 N HN 0.776 nan 8.380 nan 0.000 0.510 270 H N -2.568 116.563 119.070 0.102 0.000 3.024 270 H HA 0.456 5.012 4.556 0.001 0.000 0.324 270 H C -1.958 173.421 175.328 0.085 0.000 1.347 270 H CA -0.901 55.201 56.048 0.090 0.000 1.182 270 H CB 1.870 31.680 29.762 0.080 0.000 1.889 270 H HN 0.456 nan 8.280 nan 0.000 0.528 271 T N 2.425 117.077 114.554 0.164 0.000 2.928 271 T HA 0.524 4.875 4.350 0.001 0.000 0.296 271 T C -0.658 173.968 174.700 -0.124 0.000 1.000 271 T CA -0.562 61.589 62.100 0.084 0.000 0.989 271 T CB 0.608 69.590 68.868 0.191 0.000 1.005 271 T HN 0.635 nan 8.240 nan 0.000 0.442 272 I N 1.300 121.737 120.570 -0.221 0.000 3.108 272 I HA 0.927 5.098 4.170 0.001 0.000 0.312 272 I C -0.756 175.285 176.117 -0.126 0.000 1.095 272 I CA -0.936 60.223 61.300 -0.234 0.000 1.000 272 I CB 2.570 40.337 38.000 -0.387 0.000 1.229 272 I HN 0.582 nan 8.210 nan 0.000 0.454 273 T N 1.009 115.506 114.554 -0.095 0.000 2.993 273 T HA 0.610 4.960 4.350 0.001 0.000 0.312 273 T C -1.185 173.491 174.700 -0.040 0.000 1.115 273 T CA -0.191 61.868 62.100 -0.069 0.000 1.027 273 T CB 1.655 70.485 68.868 -0.063 0.000 1.116 273 T HN 0.861 nan 8.240 nan 0.000 0.464 274 T N 4.465 119.014 114.554 -0.009 0.000 2.921 274 T HA 0.577 4.927 4.350 0.001 0.000 0.297 274 T C -1.176 173.588 174.700 0.107 0.000 1.013 274 T CA -0.781 61.351 62.100 0.053 0.000 0.990 274 T CB 1.624 70.576 68.868 0.141 0.000 1.023 274 T HN 0.629 nan 8.240 nan 0.000 0.447 275 K N 2.539 122.968 120.400 0.047 0.000 2.397 275 K HA 0.592 4.913 4.320 0.001 0.000 0.253 275 K C -1.068 175.512 176.600 -0.034 0.000 0.932 275 K CA -0.851 55.470 56.287 0.058 0.000 0.795 275 K CB 1.304 33.821 32.500 0.028 0.000 1.159 275 K HN 0.495 nan 8.250 nan 0.000 0.424 276 R N 2.690 123.164 120.500 -0.043 0.000 2.451 276 R HA 0.362 4.703 4.340 0.001 0.000 0.307 276 R C 0.130 176.460 176.300 0.051 0.000 0.965 276 R CA -0.107 55.913 56.100 -0.133 0.000 0.865 276 R CB 1.677 31.687 30.300 -0.483 0.000 1.174 276 R HN 1.006 nan 8.270 nan 0.000 0.455 277 G N 2.804 111.628 108.800 0.041 0.000 2.556 277 G HA2 -0.399 3.562 3.960 0.001 0.000 0.283 277 G HA3 -0.399 3.562 3.960 0.001 0.000 0.283 277 G C 0.432 175.401 174.900 0.116 0.000 1.177 277 G CA 0.213 45.365 45.100 0.087 0.000 0.978 277 G HN 0.587 nan 8.290 nan 0.000 0.554 278 K N -0.200 120.307 120.400 0.180 0.000 2.404 278 K HA 0.236 4.557 4.320 0.001 0.000 0.194 278 K C 0.333 177.043 176.600 0.183 0.000 1.023 278 K CA -0.087 56.305 56.287 0.174 0.000 1.094 278 K CB 0.338 32.962 32.500 0.207 0.000 0.841 278 K HN 0.200 nan 8.250 nan 0.000 0.523 279 F N 2.958 122.948 119.950 0.067 0.000 2.335 279 F HA 0.262 4.789 4.527 0.001 0.000 0.365 279 F C -0.052 175.788 175.800 0.067 0.000 1.122 279 F CA -1.560 56.438 58.000 -0.004 0.000 1.151 279 F CB 0.086 39.246 39.000 0.267 0.000 1.282 279 F HN -0.178 nan 8.300 nan 0.000 0.513 280 R N 6.362 126.963 120.500 0.167 0.000 2.532 280 R HA 0.731 5.072 4.340 0.001 0.000 0.295 280 R C -1.522 174.688 176.300 -0.151 0.000 0.968 280 R CA -0.525 55.579 56.100 0.007 0.000 0.916 280 R CB 1.280 31.568 30.300 -0.020 0.000 1.124 280 R HN 0.672 nan 8.270 nan 0.000 0.463 281 I N 3.394 123.821 120.570 -0.239 0.000 2.582 281 I HA 0.315 4.485 4.170 0.001 0.000 0.292 281 I C -0.855 175.136 176.117 -0.210 0.000 1.066 281 I CA -1.148 59.942 61.300 -0.351 0.000 1.053 281 I CB 2.284 39.864 38.000 -0.699 0.000 1.241 281 I HN 0.607 nan 8.210 nan 0.000 0.421 282 N N 5.565 124.158 118.700 -0.178 0.000 2.417 282 N HA 0.421 5.161 4.740 0.001 0.000 0.300 282 N C -1.163 174.289 175.510 -0.097 0.000 1.102 282 N CA -0.574 52.403 53.050 -0.122 0.000 0.886 282 N CB 2.432 40.851 38.487 -0.113 0.000 1.203 282 N HN 0.575 nan 8.380 nan 0.000 0.496 283 Q N 0.853 120.621 119.800 -0.055 0.000 2.359 283 Q HA 0.572 4.913 4.340 0.001 0.000 0.274 283 Q C -1.972 174.071 176.000 0.072 0.000 1.074 283 Q CA -0.668 55.137 55.803 0.002 0.000 0.810 283 Q CB 1.832 30.570 28.738 -0.001 0.000 1.342 283 Q HN 0.331 nan 8.270 nan 0.000 0.427 284 V N 4.604 124.592 119.914 0.123 0.000 2.709 284 V HA 0.596 4.717 4.120 0.001 0.000 0.308 284 V C -0.614 175.583 176.094 0.171 0.000 1.062 284 V CA -0.602 61.806 62.300 0.181 0.000 0.901 284 V CB 1.951 33.877 31.823 0.171 0.000 1.003 284 V HN 0.752 nan 8.190 nan 0.000 0.425 285 I N 4.743 125.423 120.570 0.183 0.000 2.533 285 I HA 0.554 4.725 4.170 0.001 0.000 0.290 285 I C -0.638 175.493 176.117 0.023 0.000 1.056 285 I CA -0.421 60.911 61.300 0.054 0.000 1.057 285 I CB 2.135 40.077 38.000 -0.096 0.000 1.240 285 I HN 0.402 nan 8.210 nan 0.000 0.423 286 M N 3.923 123.499 119.600 -0.041 0.000 2.395 286 M HA 0.412 4.892 4.480 0.001 0.000 0.307 286 M C 0.571 176.665 176.300 -0.344 0.000 1.091 286 M CA -0.472 54.761 55.300 -0.111 0.000 0.919 286 M CB 1.971 34.505 32.600 -0.111 0.000 1.662 286 M HN 0.863 nan 8.290 nan 0.000 0.440 287 G N 1.925 110.605 108.800 -0.201 0.000 2.198 287 G HA2 -0.143 3.818 3.960 0.001 0.000 0.257 287 G HA3 -0.143 3.818 3.960 0.001 0.000 0.257 287 G C 0.107 174.982 174.900 -0.040 0.000 1.042 287 G CA 0.232 45.221 45.100 -0.185 0.000 0.791 287 G HN 1.080 nan 8.290 nan 0.000 0.502 288 A N -0.342 122.521 122.820 0.072 0.000 2.477 288 A HA 0.797 5.118 4.320 0.001 0.000 0.246 288 A C 1.823 179.580 177.584 0.288 0.000 1.078 288 A CA 1.675 53.792 52.037 0.133 0.000 0.770 288 A CB 0.253 19.317 19.000 0.108 0.000 1.011 288 A HN 2.554 nan 8.150 nan 0.000 0.494 289 G N 0.831 109.785 108.800 0.258 0.000 2.569 289 G HA2 -0.043 3.917 3.960 0.001 0.000 0.259 289 G HA3 -0.043 3.917 3.960 0.001 0.000 0.259 289 G C -0.334 174.700 174.900 0.224 0.000 1.263 289 G CA 0.470 45.734 45.100 0.274 0.000 0.928 289 G HN 1.580 nan 8.290 nan 0.000 0.572 290 D N -1.821 118.740 120.400 0.269 0.000 2.613 290 D HA 0.347 4.988 4.640 0.001 0.000 0.230 290 D C 0.436 176.909 176.300 0.289 0.000 1.365 290 D CA -0.454 53.675 54.000 0.216 0.000 0.976 290 D CB 0.769 41.626 40.800 0.095 0.000 1.415 290 D HN 0.420 nan 8.370 nan 0.000 0.589 291 Y N 4.303 124.674 120.300 0.118 0.000 2.145 291 Y HA -0.147 4.404 4.550 0.001 0.000 0.286 291 Y C 1.885 177.836 175.900 0.086 0.000 1.145 291 Y CA 1.922 60.066 58.100 0.072 0.000 1.148 291 Y CB 0.368 38.749 38.460 -0.131 0.000 0.981 291 Y HN 0.352 nan 8.280 nan 0.000 0.507 292 K N -0.179 120.360 120.400 0.231 0.000 2.001 292 K HA -0.072 4.249 4.320 0.001 0.000 0.208 292 K C 0.186 176.820 176.600 0.055 0.000 1.048 292 K CA 1.521 57.886 56.287 0.130 0.000 0.932 292 K CB -0.111 32.461 32.500 0.120 0.000 0.715 292 K HN 0.353 nan 8.250 nan 0.000 0.437 293 N N 0.438 119.174 118.700 0.060 0.000 2.660 293 N HA 0.127 4.868 4.740 0.001 0.000 0.316 293 N C -0.123 175.401 175.510 0.023 0.000 1.774 293 N CA 0.139 53.208 53.050 0.031 0.000 0.946 293 N CB 1.561 40.062 38.487 0.023 0.000 1.322 293 N HN 0.037 nan 8.380 nan 0.000 0.492 294 L N -1.256 119.991 121.223 0.039 0.000 1.457 294 L HA 0.258 4.598 4.340 0.001 0.000 0.147 294 L C 0.499 177.427 176.870 0.096 0.000 1.318 294 L CA 1.443 56.307 54.840 0.040 0.000 1.241 294 L CB -0.400 41.646 42.059 -0.022 0.000 2.558 294 L HN 0.398 nan 8.230 nan 0.000 0.487 295 G N -0.431 108.462 108.800 0.155 0.000 2.428 295 G HA2 0.420 4.381 3.960 0.001 0.000 0.202 295 G HA3 0.420 4.381 3.960 0.001 0.000 0.202 295 G C 0.766 175.779 174.900 0.188 0.000 1.247 295 G CA 0.332 45.515 45.100 0.138 0.000 1.020 295 G HN 1.624 nan 8.290 nan 0.000 0.529 296 G N -1.211 107.513 108.800 -0.126 0.000 2.370 296 G HA2 0.113 4.073 3.960 0.001 0.000 0.174 296 G HA3 0.113 4.073 3.960 0.001 0.000 0.174 296 G C 1.020 175.592 174.900 -0.546 0.000 1.002 296 G CA 1.180 46.207 45.100 -0.122 0.000 0.730 296 G HN 1.658 nan 8.290 nan 0.000 0.497 297 E N 1.505 121.121 120.200 -0.973 0.000 2.051 297 E HA -0.161 4.189 4.350 0.001 0.000 0.192 297 E C 2.020 178.551 176.600 -0.115 0.000 0.991 297 E CA 1.438 57.528 56.400 -0.517 0.000 0.799 297 E CB -0.277 29.306 29.700 -0.195 0.000 0.748 297 E HN 0.514 nan 8.360 nan 0.000 0.449 298 K N 0.696 120.981 120.400 -0.192 0.000 2.057 298 K HA -0.175 4.146 4.320 0.001 0.000 0.206 298 K C 2.327 178.773 176.600 -0.255 0.000 1.050 298 K CA 1.475 57.637 56.287 -0.208 0.000 0.935 298 K CB 0.091 32.414 32.500 -0.294 0.000 0.715 298 K HN -0.037 nan 8.250 nan 0.000 0.439 299 Q N 0.417 120.009 119.800 -0.347 0.000 2.124 299 Q HA -0.117 4.223 4.340 0.001 0.000 0.202 299 Q C 1.992 177.828 176.000 -0.273 0.000 0.977 299 Q CA 1.517 57.066 55.803 -0.423 0.000 0.850 299 Q CB -0.221 28.068 28.738 -0.748 0.000 0.901 299 Q HN 0.281 nan 8.270 nan 0.000 0.429 300 R N 0.653 121.048 120.500 -0.174 0.000 2.112 300 R HA -0.231 4.109 4.340 0.001 0.000 0.242 300 R C 1.218 177.401 176.300 -0.194 0.000 1.137 300 R CA 2.109 58.114 56.100 -0.159 0.000 0.944 300 R CB -0.235 30.000 30.300 -0.110 0.000 0.857 300 R HN 0.305 nan 8.270 nan 0.000 0.435 301 N N -0.280 118.362 118.700 -0.096 0.000 2.331 301 N HA -0.054 4.686 4.740 0.001 0.000 0.180 301 N C 1.690 177.111 175.510 -0.148 0.000 1.019 301 N CA 1.394 54.446 53.050 0.004 0.000 0.881 301 N CB -0.015 38.575 38.487 0.171 0.000 0.972 301 N HN 0.289 nan 8.380 nan 0.000 0.435 302 M N -0.373 119.009 119.600 -0.364 0.000 2.099 302 M HA -0.076 4.405 4.480 0.001 0.000 0.262 302 M C 1.906 177.952 176.300 -0.424 0.000 1.067 302 M CA 1.423 56.263 55.300 -0.768 0.000 1.124 302 M CB -0.254 31.660 32.600 -1.143 0.000 1.353 302 M HN 0.163 nan 8.290 nan 0.000 0.410 303 M N -0.191 119.233 119.600 -0.293 0.000 2.117 303 M HA -0.123 4.358 4.480 0.001 0.000 0.262 303 M C 2.313 178.515 176.300 -0.164 0.000 1.065 303 M CA 1.821 57.001 55.300 -0.200 0.000 1.114 303 M CB -0.891 31.600 32.600 -0.182 0.000 1.361 303 M HN 0.471 nan 8.290 nan 0.000 0.408 304 G N 0.049 108.786 108.800 -0.106 0.000 2.402 304 G HA2 -0.197 3.764 3.960 0.001 0.000 0.216 304 G HA3 -0.197 3.764 3.960 0.001 0.000 0.216 304 G C 1.265 176.160 174.900 -0.007 0.000 1.162 304 G CA 0.844 45.943 45.100 -0.002 0.000 0.777 304 G HN 0.350 nan 8.290 nan 0.000 0.539 305 N N 1.292 119.998 118.700 0.010 0.000 2.142 305 N HA -0.028 4.713 4.740 0.001 0.000 0.186 305 N C 2.454 177.969 175.510 0.009 0.000 1.023 305 N CA 1.262 54.338 53.050 0.044 0.000 0.852 305 N CB -0.559 37.992 38.487 0.107 0.000 0.998 305 N HN 0.297 nan 8.380 nan 0.000 0.424 306 A N 1.062 123.879 122.820 -0.005 0.000 1.877 306 A HA -0.070 4.251 4.320 0.001 0.000 0.216 306 A C 2.303 179.657 177.584 -0.383 0.000 1.186 306 A CA 1.030 53.013 52.037 -0.090 0.000 0.620 306 A CB -0.840 18.180 19.000 0.032 0.000 0.822 306 A HN 0.235 nan 8.150 nan 0.000 0.443 307 L N -1.827 119.193 121.223 -0.338 0.000 2.131 307 L HA -0.191 4.149 4.340 0.001 0.000 0.210 307 L C 2.735 179.408 176.870 -0.328 0.000 1.092 307 L CA 1.623 56.197 54.840 -0.443 0.000 0.759 307 L CB -0.371 41.388 42.059 -0.500 0.000 0.903 307 L HN 0.487 nan 8.230 nan 0.000 0.435 308 M N -0.390 119.089 119.600 -0.202 0.000 2.123 308 M HA -0.137 4.343 4.480 0.001 0.000 0.263 308 M C 2.163 178.441 176.300 -0.036 0.000 1.069 308 M CA 1.675 56.901 55.300 -0.123 0.000 1.133 308 M CB -0.233 32.364 32.600 -0.006 0.000 1.356 308 M HN -0.004 nan 8.290 nan 0.000 0.415 309 E N -0.008 120.170 120.200 -0.036 0.000 2.085 309 E HA -0.239 4.111 4.350 0.001 0.000 0.194 309 E C 2.215 178.769 176.600 -0.077 0.000 0.994 309 E CA 1.224 57.647 56.400 0.039 0.000 0.801 309 E CB -0.549 29.176 29.700 0.043 0.000 0.743 309 E HN 0.562 nan 8.360 nan 0.000 0.453 310 R N 0.464 120.679 120.500 -0.476 0.000 2.081 310 R HA -0.072 4.268 4.340 0.001 0.000 0.235 310 R C 2.375 178.620 176.300 -0.091 0.000 1.131 310 R CA 1.620 57.455 56.100 -0.442 0.000 0.960 310 R CB -0.044 29.823 30.300 -0.722 0.000 0.856 310 R HN -0.013 nan 8.270 nan 0.000 0.436 311 S N 0.076 115.706 115.700 -0.116 0.000 2.383 311 S HA -0.081 4.390 4.470 0.001 0.000 0.227 311 S C 1.428 176.023 174.600 -0.007 0.000 1.026 311 S CA 1.051 59.236 58.200 -0.025 0.000 0.981 311 S CB -0.210 62.859 63.200 -0.218 0.000 0.818 311 S HN 0.267 nan 8.310 nan 0.000 0.472 312 F N 1.918 121.860 119.950 -0.013 0.000 2.407 312 F HA -0.002 4.526 4.527 0.001 0.000 0.299 312 F C 2.042 177.912 175.800 0.117 0.000 1.097 312 F CA 0.541 58.556 58.000 0.025 0.000 1.422 312 F CB -0.304 38.668 39.000 -0.047 0.000 1.067 312 F HN 0.114 nan 8.300 nan 0.000 0.539 313 D N -0.476 120.073 120.400 0.248 0.000 2.137 313 D HA -0.104 4.537 4.640 0.001 0.000 0.202 313 D C 2.080 178.451 176.300 0.119 0.000 0.970 313 D CA 1.018 55.136 54.000 0.196 0.000 0.837 313 D CB -0.302 40.632 40.800 0.224 0.000 0.981 313 D HN 0.339 nan 8.370 nan 0.000 0.475 314 Q N -1.110 118.726 119.800 0.061 0.000 2.311 314 Q HA -0.013 4.328 4.340 0.001 0.000 0.203 314 Q C -0.102 175.656 176.000 -0.403 0.000 0.954 314 Q CA 0.650 56.347 55.803 -0.176 0.000 0.885 314 Q CB 0.437 29.017 28.738 -0.264 0.000 0.963 314 Q HN 0.313 nan 8.270 nan 0.000 0.471 315 Y N 0.232 120.607 120.300 0.125 0.000 2.570 315 Y HA 0.358 4.908 4.550 0.001 0.000 0.345 315 Y C -0.372 175.704 175.900 0.294 0.000 1.014 315 Y CA -1.154 57.044 58.100 0.164 0.000 1.063 315 Y CB 1.484 40.087 38.460 0.238 0.000 1.272 315 Y HN -0.222 nan 8.280 nan 0.000 0.477 316 K N 0.579 121.161 120.400 0.304 0.000 2.477 316 K HA 0.561 4.881 4.320 0.001 0.000 0.255 316 K C -2.244 174.285 176.600 -0.117 0.000 0.952 316 K CA -1.061 55.338 56.287 0.186 0.000 0.826 316 K CB 2.611 35.188 32.500 0.128 0.000 1.331 316 K HN 0.635 nan 8.250 nan 0.000 0.437 317 Y N 2.011 122.052 120.300 -0.431 0.000 2.345 317 Y HA 0.448 4.999 4.550 0.002 0.000 0.331 317 Y C -1.116 174.729 175.900 -0.092 0.000 0.959 317 Y CA -0.592 57.212 58.100 -0.493 0.000 1.204 317 Y CB 1.164 39.087 38.460 -0.894 0.000 1.135 317 Y HN 0.584 nan 8.280 nan 0.000 0.477 318 V N 2.519 122.273 119.914 -0.267 0.000 3.160 318 V HA 0.574 4.695 4.120 0.001 0.000 0.310 318 V C -0.985 174.891 176.094 -0.363 0.000 1.181 318 V CA -1.656 60.532 62.300 -0.187 0.000 1.047 318 V CB 1.886 33.651 31.823 -0.097 0.000 1.068 318 V HN 0.656 nan 8.190 nan 0.000 0.441 319 K N 1.357 121.454 120.400 -0.505 0.000 2.349 319 K HA 0.422 4.743 4.320 0.001 0.000 0.288 319 K C 0.696 177.053 176.600 -0.405 0.000 1.058 319 K CA 0.088 55.853 56.287 -0.870 0.000 0.953 319 K CB 0.720 32.710 32.500 -0.851 0.000 0.997 319 K HN 0.843 nan 8.250 nan 0.000 0.477 320 I N 1.766 122.144 120.570 -0.319 0.000 4.035 320 I HA 0.221 4.391 4.170 0.001 0.000 0.321 320 I C -0.580 175.489 176.117 -0.080 0.000 1.289 320 I CA -0.301 60.925 61.300 -0.124 0.000 1.236 320 I CB 0.398 38.358 38.000 -0.066 0.000 1.076 320 I HN 0.315 nan 8.210 nan 0.000 0.418 321 L N 0.738 121.873 121.223 -0.147 0.000 2.526 321 L HA 0.562 4.902 4.340 0.001 0.000 0.263 321 L C -0.819 175.966 176.870 -0.142 0.000 0.943 321 L CA -0.155 54.623 54.840 -0.105 0.000 0.859 321 L CB 2.302 44.318 42.059 -0.072 0.000 1.313 321 L HN -0.018 nan 8.230 nan 0.000 0.406 322 S N 2.636 118.265 115.700 -0.118 0.000 2.654 322 S HA 0.507 4.978 4.470 0.001 0.000 0.283 322 S C -0.553 173.975 174.600 -0.119 0.000 1.180 322 S CA -0.641 57.490 58.200 -0.115 0.000 1.021 322 S CB 1.391 64.538 63.200 -0.088 0.000 1.018 322 S HN 0.570 nan 8.310 nan 0.000 0.532 323 K N 0.750 121.085 120.400 -0.108 0.000 2.355 323 K HA 0.451 4.771 4.320 0.001 0.000 0.270 323 K C 0.483 176.968 176.600 -0.192 0.000 1.003 323 K CA 0.647 56.841 56.287 -0.154 0.000 0.957 323 K CB -0.085 32.372 32.500 -0.071 0.000 0.939 323 K HN 0.858 nan 8.250 nan 0.000 0.482 324 G N 1.858 110.410 108.800 -0.412 0.000 2.343 324 G HA2 -0.148 3.812 3.960 0.001 0.000 0.562 324 G HA3 -0.148 3.812 3.960 0.001 0.000 0.562 324 G C -1.489 173.202 174.900 -0.347 0.000 1.269 324 G CA -0.720 44.197 45.100 -0.305 0.000 1.011 324 G HN 0.687 nan 8.290 nan 0.000 0.498 325 E N 0.336 120.510 120.200 -0.043 0.000 2.259 325 E HA 0.530 4.881 4.350 0.001 0.000 0.281 325 E C -0.357 176.236 176.600 -0.012 0.000 1.037 325 E CA -0.308 56.106 56.400 0.022 0.000 0.854 325 E CB 0.475 30.243 29.700 0.113 0.000 1.051 325 E HN 0.397 nan 8.360 nan 0.000 0.409 326 Q N 2.866 122.664 119.800 -0.003 0.000 2.501 326 Q HA 0.350 4.691 4.340 0.001 0.000 0.288 326 Q C -1.031 174.998 176.000 0.048 0.000 1.051 326 Q CA -0.822 54.985 55.803 0.006 0.000 0.788 326 Q CB 1.821 30.550 28.738 -0.015 0.000 1.469 326 Q HN 0.529 nan 8.270 nan 0.000 0.416 327 R N 1.191 121.713 120.500 0.038 0.000 2.255 327 R HA 0.613 4.953 4.340 0.001 0.000 0.326 327 R C -0.828 175.521 176.300 0.080 0.000 0.986 327 R CA -0.193 55.940 56.100 0.054 0.000 0.847 327 R CB 0.420 30.731 30.300 0.018 0.000 1.111 327 R HN 0.567 nan 8.270 nan 0.000 0.452 328 I N 4.845 125.517 120.570 0.170 0.000 2.382 328 I HA 0.184 4.355 4.170 0.001 0.000 0.286 328 I C -0.241 175.960 176.117 0.140 0.000 1.002 328 I CA -0.797 60.582 61.300 0.133 0.000 1.135 328 I CB 1.721 39.777 38.000 0.093 0.000 1.288 328 I HN 0.809 nan 8.210 nan 0.000 0.448 329 N N 5.335 124.070 118.700 0.058 0.000 2.727 329 N HA -0.211 4.530 4.740 0.001 0.000 0.249 329 N C 0.951 176.487 175.510 0.044 0.000 1.048 329 N CA 1.227 54.301 53.050 0.040 0.000 0.714 329 N CB -0.790 37.725 38.487 0.046 0.000 0.959 329 N HN 1.193 nan 8.380 nan 0.000 0.544 330 G N -1.449 107.370 108.800 0.031 0.000 2.320 330 G HA2 -0.369 3.591 3.960 0.001 0.000 0.242 330 G HA3 -0.369 3.591 3.960 0.001 0.000 0.242 330 G C 0.133 175.035 174.900 0.003 0.000 1.033 330 G CA 0.952 46.060 45.100 0.012 0.000 0.620 330 G HN 0.525 nan 8.290 nan 0.000 0.517 331 K N 0.462 120.874 120.400 0.021 0.000 2.118 331 K HA 0.608 4.929 4.320 0.001 0.000 0.267 331 K C -0.005 176.511 176.600 -0.140 0.000 0.991 331 K CA -0.772 55.463 56.287 -0.087 0.000 0.916 331 K CB 1.191 33.602 32.500 -0.147 0.000 1.041 331 K HN 0.034 nan 8.250 nan 0.000 0.455 332 K N 1.826 122.079 120.400 -0.246 0.000 2.249 332 K HA 0.278 4.599 4.320 0.001 0.000 0.280 332 K C -1.473 174.902 176.600 -0.375 0.000 1.033 332 K CA 0.182 56.355 56.287 -0.189 0.000 0.946 332 K CB 0.370 32.791 32.500 -0.132 0.000 1.005 332 K HN 0.386 nan 8.250 nan 0.000 0.469 333 Y N 1.378 121.656 120.300 -0.038 0.000 2.571 333 Y HA 0.255 4.805 4.550 0.001 0.000 0.341 333 Y C -1.308 174.545 175.900 -0.078 0.000 1.076 333 Y CA -1.032 57.031 58.100 -0.061 0.000 1.029 333 Y CB 1.354 39.782 38.460 -0.052 0.000 1.308 333 Y HN 0.467 nan 8.280 nan 0.000 0.461 334 Y N 1.947 122.187 120.300 -0.099 0.000 2.328 334 Y HA 0.651 5.202 4.550 0.001 0.000 0.337 334 Y C -1.022 174.860 175.900 -0.031 0.000 1.008 334 Y CA -1.029 56.982 58.100 -0.148 0.000 1.129 334 Y CB 0.907 39.134 38.460 -0.390 0.000 1.185 334 Y HN 0.360 nan 8.280 nan 0.000 0.476 335 V N 7.391 126.955 119.914 -0.584 0.000 2.383 335 V HA 0.124 4.244 4.120 0.001 0.000 0.275 335 V C 0.779 176.610 176.094 -0.439 0.000 1.036 335 V CA -0.454 61.637 62.300 -0.348 0.000 0.889 335 V CB 1.317 32.997 31.823 -0.238 0.000 0.985 335 V HN 0.836 nan 8.190 nan 0.000 0.459 336 E N 2.856 123.000 120.200 -0.094 0.000 2.150 336 E HA -0.004 4.346 4.350 0.001 0.000 0.193 336 E C 0.365 176.985 176.600 0.033 0.000 0.985 336 E CA 0.874 57.317 56.400 0.071 0.000 0.814 336 E CB 0.192 29.990 29.700 0.163 0.000 0.752 336 E HN 0.663 nan 8.360 nan 0.000 0.466 337 N N 0.523 119.218 118.700 -0.007 0.000 2.591 337 N HA 0.073 4.814 4.740 0.001 0.000 0.263 337 N C -1.285 174.223 175.510 -0.004 0.000 1.308 337 N CA -0.571 52.490 53.050 0.018 0.000 0.837 337 N CB 1.801 40.321 38.487 0.054 0.000 1.548 337 N HN -0.182 nan 8.380 nan 0.000 0.493 338 D N 1.274 121.688 120.400 0.023 0.000 2.488 338 D HA 0.078 4.719 4.640 0.001 0.000 0.238 338 D C -0.118 176.187 176.300 0.008 0.000 1.138 338 D CA 0.295 54.285 54.000 -0.017 0.000 0.873 338 D CB 0.788 41.617 40.800 0.049 0.000 1.183 338 D HN 0.231 nan 8.370 nan 0.000 0.458 339 L N 4.092 125.251 121.223 -0.106 0.000 2.280 339 L HA 0.324 4.664 4.340 0.001 0.000 0.287 339 L C -1.567 175.184 176.870 -0.198 0.000 1.023 339 L CA -0.519 54.287 54.840 -0.056 0.000 0.819 339 L CB 0.544 42.575 42.059 -0.047 0.000 1.212 339 L HN 0.189 nan 8.230 nan 0.000 0.420 340 Y N 3.340 123.557 120.300 -0.140 0.000 2.446 340 Y HA 0.708 5.258 4.550 0.001 0.000 0.338 340 Y C -0.036 175.707 175.900 -0.262 0.000 1.055 340 Y CA -0.451 57.434 58.100 -0.357 0.000 1.101 340 Y CB 1.792 39.857 38.460 -0.658 0.000 1.221 340 Y HN 0.590 nan 8.280 nan 0.000 0.460 341 D N -0.178 120.108 120.400 -0.190 0.000 2.599 341 D HA 0.373 5.014 4.640 0.001 0.000 0.252 341 D C -1.644 174.708 176.300 0.086 0.000 1.232 341 D CA -0.444 53.594 54.000 0.063 0.000 0.819 341 D CB 2.534 43.368 40.800 0.055 0.000 1.401 341 D HN 0.219 nan 8.370 nan 0.000 0.429 342 V N 2.459 122.494 119.914 0.201 0.000 2.498 342 V HA 0.467 4.588 4.120 0.001 0.000 0.279 342 V C 0.128 176.267 176.094 0.075 0.000 1.048 342 V CA -0.114 62.230 62.300 0.073 0.000 0.967 342 V CB 0.707 32.522 31.823 -0.013 0.000 0.988 342 V HN 0.329 nan 8.190 nan 0.000 0.473 343 L N 5.742 126.951 121.223 -0.023 0.000 2.376 343 L HA 0.563 4.904 4.340 0.001 0.000 0.258 343 L C -2.741 173.973 176.870 -0.260 0.000 1.013 343 L CA -2.260 52.404 54.840 -0.294 0.000 0.822 343 L CB 2.558 44.388 42.059 -0.382 0.000 1.388 343 L HN 0.343 nan 8.230 nan 0.000 0.413 344 P HA 0.007 nan 4.420 nan 0.000 0.268 344 P C 0.473 177.552 177.300 -0.369 0.000 1.205 344 P CA -0.031 62.660 63.100 -0.681 0.000 0.771 344 P CB 0.797 31.965 31.700 -0.887 0.000 0.858 345 S N 1.389 116.958 115.700 -0.219 0.000 2.440 345 S HA -0.197 4.274 4.470 0.001 0.000 0.238 345 S C 1.079 175.694 174.600 0.025 0.000 1.010 345 S CA 1.548 59.723 58.200 -0.041 0.000 0.972 345 S CB -0.885 62.321 63.200 0.009 0.000 0.774 345 S HN 0.536 nan 8.310 nan 0.000 0.501 346 D N -0.285 120.143 120.400 0.047 0.000 2.339 346 D HA 0.144 4.785 4.640 0.001 0.000 0.217 346 D C -0.107 176.333 176.300 0.232 0.000 1.050 346 D CA -0.494 53.577 54.000 0.118 0.000 0.856 346 D CB -0.647 40.211 40.800 0.097 0.000 0.922 346 D HN 0.283 nan 8.370 nan 0.000 0.518 347 F N 2.169 122.100 119.950 -0.030 0.000 2.506 347 F HA 0.312 4.839 4.527 0.001 0.000 0.351 347 F C 1.434 177.257 175.800 0.038 0.000 1.136 347 F CA -1.126 56.869 58.000 -0.007 0.000 1.298 347 F CB 0.982 39.956 39.000 -0.043 0.000 1.145 347 F HN -0.074 nan 8.300 nan 0.000 0.593 348 S N 1.961 117.735 115.700 0.122 0.000 2.704 348 S HA 0.457 4.927 4.470 0.001 0.000 0.296 348 S C 0.588 175.178 174.600 -0.016 0.000 1.138 348 S CA -0.968 57.271 58.200 0.066 0.000 0.875 348 S CB 1.872 65.064 63.200 -0.013 0.000 1.151 348 S HN 0.539 nan 8.310 nan 0.000 0.500 349 K N 0.629 120.968 120.400 -0.103 0.000 2.286 349 K HA -0.110 4.211 4.320 0.001 0.000 0.203 349 K C 1.533 177.829 176.600 -0.507 0.000 1.045 349 K CA 1.423 57.470 56.287 -0.401 0.000 0.935 349 K CB -0.324 32.028 32.500 -0.245 0.000 0.737 349 K HN 0.522 nan 8.250 nan 0.000 0.460 350 K N 0.568 120.781 120.400 -0.312 0.000 2.362 350 K HA -0.084 4.237 4.320 0.001 0.000 0.200 350 K C 0.758 177.154 176.600 -0.341 0.000 1.046 350 K CA 0.883 57.002 56.287 -0.281 0.000 0.952 350 K CB 0.177 32.563 32.500 -0.189 0.000 0.753 350 K HN 0.163 nan 8.250 nan 0.000 0.466 351 D N -0.295 119.821 120.400 -0.473 0.000 2.339 351 D HA 0.017 4.658 4.640 0.001 0.000 0.217 351 D C -0.061 175.998 176.300 -0.401 0.000 1.050 351 D CA 0.461 54.044 54.000 -0.696 0.000 0.856 351 D CB 0.243 40.088 40.800 -1.592 0.000 0.922 351 D HN 0.256 nan 8.370 nan 0.000 0.518 352 Y N -0.861 119.312 120.300 -0.212 0.000 2.689 352 Y HA 0.495 5.046 4.550 0.001 0.000 0.333 352 Y C -1.208 174.706 175.900 0.022 0.000 1.208 352 Y CA -1.640 56.477 58.100 0.027 0.000 1.055 352 Y CB 0.919 39.502 38.460 0.206 0.000 1.304 352 Y HN -0.298 nan 8.280 nan 0.000 0.455 353 K N 1.505 122.015 120.400 0.184 0.000 2.443 353 K HA 0.770 5.091 4.320 0.001 0.000 0.251 353 K C -1.837 174.841 176.600 0.130 0.000 0.972 353 K CA -0.923 55.388 56.287 0.041 0.000 0.833 353 K CB 2.768 35.274 32.500 0.010 0.000 1.317 353 K HN 0.741 nan 8.250 nan 0.000 0.441 354 L N 1.529 122.772 121.223 0.033 0.000 2.343 354 L HA 0.546 4.887 4.340 0.001 0.000 0.275 354 L C -0.766 176.029 176.870 -0.126 0.000 1.056 354 L CA -1.301 53.526 54.840 -0.022 0.000 0.804 354 L CB 1.788 43.837 42.059 -0.016 0.000 1.203 354 L HN 0.398 nan 8.230 nan 0.000 0.440 355 V N 3.188 122.925 119.914 -0.295 0.000 2.577 355 V HA 0.382 4.503 4.120 0.001 0.000 0.303 355 V C -0.264 175.685 176.094 -0.243 0.000 1.042 355 V CA -0.632 61.493 62.300 -0.290 0.000 0.872 355 V CB 2.383 33.953 31.823 -0.422 0.000 0.998 355 V HN 0.394 nan 8.190 nan 0.000 0.423 356 V N 4.615 124.452 119.914 -0.129 0.000 2.427 356 V HA 0.612 4.733 4.120 0.001 0.000 0.286 356 V C -0.252 175.838 176.094 -0.007 0.000 1.034 356 V CA -0.385 61.847 62.300 -0.113 0.000 0.893 356 V CB 1.612 33.301 31.823 -0.224 0.000 0.982 356 V HN 0.987 nan 8.190 nan 0.000 0.452 357 E N 3.379 123.597 120.200 0.030 0.000 2.321 357 E HA 0.222 4.573 4.350 0.001 0.000 0.281 357 E C -1.080 175.547 176.600 0.045 0.000 0.910 357 E CA -0.737 55.697 56.400 0.056 0.000 0.770 357 E CB 1.836 31.588 29.700 0.087 0.000 1.225 357 E HN 0.982 nan 8.360 nan 0.000 0.417 358 D N 2.130 122.556 120.400 0.044 0.000 2.894 358 D HA -0.274 4.367 4.640 0.001 0.000 0.216 358 D C 0.668 176.994 176.300 0.043 0.000 1.245 358 D CA 1.360 55.385 54.000 0.041 0.000 0.728 358 D CB -1.473 39.344 40.800 0.028 0.000 0.924 358 D HN 0.963 nan 8.370 nan 0.000 0.395 359 G N 0.226 109.060 108.800 0.057 0.000 2.168 359 G HA2 -0.347 3.614 3.960 0.001 0.000 0.263 359 G HA3 -0.347 3.614 3.960 0.001 0.000 0.263 359 G C 0.182 175.104 174.900 0.037 0.000 0.977 359 G CA 0.943 46.083 45.100 0.066 0.000 0.659 359 G HN 0.781 nan 8.290 nan 0.000 0.533 360 K N -1.042 119.366 120.400 0.014 0.000 2.435 360 K HA 0.741 5.062 4.320 0.001 0.000 0.251 360 K C -0.961 175.633 176.600 -0.010 0.000 0.954 360 K CA -0.861 55.430 56.287 0.007 0.000 0.820 360 K CB 3.323 35.839 32.500 0.026 0.000 1.292 360 K HN 0.300 nan 8.250 nan 0.000 0.436 361 V N 3.544 123.446 119.914 -0.021 0.000 2.628 361 V HA 0.566 4.686 4.120 0.001 0.000 0.306 361 V C -1.157 174.983 176.094 0.077 0.000 1.045 361 V CA -0.139 62.138 62.300 -0.040 0.000 0.905 361 V CB 1.468 33.204 31.823 -0.145 0.000 0.997 361 V HN 0.922 nan 8.190 nan 0.000 0.436 362 H N 3.982 123.042 119.070 -0.018 0.000 2.977 362 H HA 0.819 5.376 4.556 0.001 0.000 0.350 362 H C -0.735 174.632 175.328 0.066 0.000 1.238 362 H CA -0.624 55.433 56.048 0.015 0.000 1.124 362 H CB 1.791 31.553 29.762 -0.001 0.000 1.866 362 H HN 0.808 nan 8.280 nan 0.000 0.550 363 A N 0.923 123.841 122.820 0.163 0.000 2.306 363 A HA 0.305 4.625 4.320 0.001 0.000 0.314 363 A C -0.434 177.323 177.584 0.289 0.000 1.164 363 A CA -0.456 51.699 52.037 0.196 0.000 0.822 363 A CB 0.485 19.578 19.000 0.155 0.000 1.130 363 A HN 0.731 nan 8.150 nan 0.000 0.496 364 D N 1.224 121.803 120.400 0.297 0.000 2.502 364 D HA 0.569 5.210 4.640 0.001 0.000 0.249 364 D C -1.536 175.023 176.300 0.431 0.000 1.092 364 D CA 0.001 54.177 54.000 0.292 0.000 0.839 364 D CB 1.267 42.169 40.800 0.171 0.000 1.264 364 D HN 0.548 nan 8.370 nan 0.000 0.511 365 Y N -0.348 120.117 120.300 0.275 0.000 2.677 365 Y HA 0.550 5.101 4.550 0.002 0.000 0.334 365 Y C -3.027 173.018 175.900 0.241 0.000 1.196 365 Y CA -2.043 56.232 58.100 0.292 0.000 1.059 365 Y CB 0.060 38.804 38.460 0.472 0.000 1.315 365 Y HN 0.060 nan 8.280 nan 0.000 0.455 366 P HA 0.366 nan 4.420 nan 0.000 0.270 366 P C -1.115 176.237 177.300 0.086 0.000 1.242 366 P CA 0.101 63.301 63.100 0.168 0.000 0.768 366 P CB 0.300 32.129 31.700 0.215 0.000 0.820 367 R N 0.942 121.406 120.500 -0.061 0.000 2.752 367 R HA 0.633 4.974 4.340 0.001 0.000 0.277 367 R C -1.540 174.690 176.300 -0.115 0.000 1.024 367 R CA -1.091 54.926 56.100 -0.138 0.000 0.866 367 R CB 1.472 31.529 30.300 -0.405 0.000 1.278 367 R HN 0.266 nan 8.270 nan 0.000 0.473 368 E N 0.950 121.025 120.200 -0.210 0.000 2.275 368 E HA 0.420 4.770 4.350 0.001 0.000 0.270 368 E C -1.570 174.846 176.600 -0.306 0.000 0.882 368 E CA -0.726 55.600 56.400 -0.123 0.000 0.758 368 E CB 1.592 31.251 29.700 -0.068 0.000 1.195 368 E HN 0.358 nan 8.360 nan 0.000 0.419 369 F N 2.940 122.868 119.950 -0.037 0.000 2.450 369 F HA 0.370 4.898 4.527 0.001 0.000 0.328 369 F C 1.398 177.193 175.800 -0.008 0.000 1.068 369 F CA -0.537 57.450 58.000 -0.022 0.000 1.007 369 F CB 0.898 39.909 39.000 0.017 0.000 1.251 369 F HN 0.547 nan 8.300 nan 0.000 0.492 370 I N 1.064 121.728 120.570 0.157 0.000 2.676 370 I HA -0.129 4.042 4.170 0.001 0.000 0.259 370 I C -0.067 176.133 176.117 0.137 0.000 1.194 370 I CA 0.903 62.248 61.300 0.075 0.000 1.473 370 I CB -0.319 37.662 38.000 -0.032 0.000 1.096 370 I HN 0.807 nan 8.210 nan 0.000 0.443 371 N N -0.856 117.980 118.700 0.228 0.000 3.373 371 N HA 0.016 4.757 4.740 0.001 0.000 0.275 371 N C -0.076 175.534 175.510 0.167 0.000 1.489 371 N CA -0.461 52.697 53.050 0.179 0.000 0.872 371 N CB 0.354 38.945 38.487 0.174 0.000 1.555 371 N HN -0.213 nan 8.380 nan 0.000 0.500 372 K N -1.219 119.232 120.400 0.086 0.000 2.504 372 K HA 0.169 4.490 4.320 0.001 0.000 0.195 372 K C 0.032 176.605 176.600 -0.045 0.000 1.036 372 K CA 1.173 57.472 56.287 0.020 0.000 0.984 372 K CB -0.232 32.269 32.500 0.000 0.000 0.788 372 K HN 0.435 nan 8.250 nan 0.000 0.488 373 D N -0.322 120.047 120.400 -0.052 0.000 2.347 373 D HA -0.021 4.619 4.640 0.001 0.000 0.213 373 D C -0.471 175.500 176.300 -0.548 0.000 0.985 373 D CA 0.663 54.495 54.000 -0.281 0.000 0.879 373 D CB 0.049 40.650 40.800 -0.331 0.000 0.919 373 D HN 0.264 nan 8.370 nan 0.000 0.526 374 Y N -0.461 119.808 120.300 -0.051 0.000 2.409 374 Y HA 0.598 5.149 4.550 0.001 0.000 0.343 374 Y C 0.910 176.559 175.900 -0.419 0.000 0.973 374 Y CA -0.806 57.228 58.100 -0.110 0.000 1.064 374 Y CB 2.596 41.108 38.460 0.087 0.000 1.207 374 Y HN -0.203 nan 8.280 nan 0.000 0.452 375 G N 1.641 110.038 108.800 -0.673 0.000 2.721 375 G HA2 0.545 4.505 3.960 0.001 0.000 0.296 375 G HA3 0.545 4.505 3.960 0.001 0.000 0.296 375 G C -3.273 170.810 174.900 -1.361 0.000 1.383 375 G CA -2.036 42.215 45.100 -1.415 0.000 0.788 375 G HN 0.228 nan 8.290 nan 0.000 0.500 376 P HA 0.159 nan 4.420 nan 0.000 0.260 376 P C -2.273 174.940 177.300 -0.145 0.000 1.172 376 P CA -0.185 62.741 63.100 -0.289 0.000 0.760 376 P CB 0.070 31.702 31.700 -0.113 0.000 0.773 377 P HA 0.051 nan 4.420 nan 0.000 0.267 377 P C -0.230 177.108 177.300 0.063 0.000 1.200 377 P CA 0.376 63.515 63.100 0.065 0.000 0.772 377 P CB 0.384 32.177 31.700 0.155 0.000 0.855 378 T N -1.242 113.336 114.554 0.041 0.000 2.901 378 T HA 0.760 5.110 4.350 0.001 0.000 0.293 378 T C -0.394 174.331 174.700 0.042 0.000 1.084 378 T CA -0.803 61.325 62.100 0.048 0.000 1.008 378 T CB 1.312 70.189 68.868 0.015 0.000 1.170 378 T HN 0.277 nan 8.240 nan 0.000 0.509 379 V N -1.862 118.072 119.914 0.032 0.000 3.078 379 V HA 0.740 4.861 4.120 0.001 0.000 0.311 379 V C -0.774 175.332 176.094 0.021 0.000 1.138 379 V CA -1.227 61.090 62.300 0.028 0.000 1.007 379 V CB 1.950 33.783 31.823 0.018 0.000 1.045 379 V HN 0.968 nan 8.190 nan 0.000 0.432 380 E N 1.481 121.705 120.200 0.040 0.000 2.343 380 E HA 0.591 4.941 4.350 0.001 0.000 0.269 380 E C -0.355 176.290 176.600 0.076 0.000 1.047 380 E CA -0.134 56.302 56.400 0.061 0.000 0.874 380 E CB 2.014 31.768 29.700 0.089 0.000 1.033 380 E HN 1.099 nan 8.360 nan 0.000 0.409 381 V N -0.275 119.693 119.914 0.090 0.000 3.007 381 V HA 0.654 4.775 4.120 0.001 0.000 0.311 381 V C -0.334 175.934 176.094 0.290 0.000 1.120 381 V CA -0.791 61.579 62.300 0.118 0.000 0.980 381 V CB 2.193 33.945 31.823 -0.119 0.000 1.033 381 V HN 0.924 nan 8.190 nan 0.000 0.429 382 H N 1.186 120.422 119.070 0.276 0.000 3.393 382 H HA 0.740 5.296 4.556 0.001 0.000 0.302 382 H C -0.378 175.104 175.328 0.256 0.000 1.650 382 H CA 0.070 56.271 56.048 0.255 0.000 1.208 382 H CB 1.167 31.032 29.762 0.171 0.000 1.770 382 H HN 1.285 nan 8.280 nan 0.000 0.662 383 Q N 0.000 119.905 119.800 0.176 0.000 2.315 383 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 383 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 383 Q CB 0.000 28.646 28.738 -0.153 0.000 1.108 383 Q HN 0.000 nan 8.270 nan 0.000 0.481