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 1a0f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLFYKPGAC SLASHITLRE SGKDFTLVSV DLMKKRLENG DDYFAVNPKG DATA SEQUENCE QVPALLLDDG TLLTEGVAIM QYLADSVPDR QLLAPVNSIS RYKTIEWLNY DATA SEQUENCE IATELHKGFT PLFRPDTPEE YKPTVRAQLE KKLQYVNEAL KDEHWICGQR DATA SEQUENCE FTIADAYLFT VLRWAYAVKL NLEGLEHIAA FMQRMAERPE VQDALSAEGL DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.354 55.300 0.089 0.000 0.988 1 M CB 0.000 32.675 32.600 0.126 0.000 1.302 2 K N 3.284 123.705 120.400 0.036 0.000 2.397 2 K HA 0.663 4.983 4.320 0.001 0.000 0.253 2 K C -1.670 174.845 176.600 -0.141 0.000 0.932 2 K CA -0.886 55.347 56.287 -0.090 0.000 0.795 2 K CB 2.912 35.262 32.500 -0.251 0.000 1.159 2 K HN 0.572 nan 8.250 nan 0.000 0.424 3 L N 3.623 124.742 121.223 -0.173 0.000 2.287 3 L HA 0.476 4.816 4.340 0.001 0.000 0.287 3 L C -1.410 175.333 176.870 -0.212 0.000 1.022 3 L CA -0.217 54.544 54.840 -0.131 0.000 0.814 3 L CB 0.381 42.343 42.059 -0.163 0.000 1.217 3 L HN 0.410 nan 8.230 nan 0.000 0.420 4 F N 6.717 126.738 119.950 0.118 0.000 2.421 4 F HA 0.445 4.972 4.527 0.000 0.000 0.358 4 F C -0.086 175.794 175.800 0.134 0.000 1.115 4 F CA 0.092 58.155 58.000 0.105 0.000 1.160 4 F CB 0.421 39.480 39.000 0.098 0.000 1.123 4 F HN 0.549 nan 8.300 nan 0.000 0.508 5 Y N 1.139 121.443 120.300 0.006 0.000 2.715 5 Y HA 0.706 5.256 4.550 0.000 0.000 0.331 5 Y C -1.693 174.195 175.900 -0.020 0.000 1.197 5 Y CA -2.189 55.914 58.100 0.005 0.000 1.079 5 Y CB 1.542 39.997 38.460 -0.009 0.000 1.298 5 Y HN 0.392 nan 8.280 nan 0.000 0.477 6 K N 2.153 122.364 120.400 -0.315 0.000 2.535 6 K HA 0.444 4.765 4.320 0.001 0.000 0.250 6 K C -3.217 173.290 176.600 -0.155 0.000 0.948 6 K CA -2.084 53.937 56.287 -0.443 0.000 0.796 6 K CB 2.182 34.563 32.500 -0.199 0.000 1.216 6 K HN 0.475 nan 8.250 nan 0.000 0.432 7 P HA -0.066 nan 4.420 nan 0.000 0.257 7 P C 0.544 177.917 177.300 0.122 0.000 1.162 7 P CA 1.501 64.694 63.100 0.154 0.000 0.762 7 P CB 0.388 32.139 31.700 0.086 0.000 0.753 8 G N 2.185 111.105 108.800 0.199 0.000 2.304 8 G HA2 -0.279 3.682 3.960 0.001 0.000 0.252 8 G HA3 -0.279 3.682 3.960 0.001 0.000 0.252 8 G C 0.664 175.738 174.900 0.291 0.000 1.014 8 G CA 0.204 45.421 45.100 0.195 0.000 0.619 8 G HN 0.842 nan 8.290 nan 0.000 0.525 9 A N -0.132 122.818 122.820 0.217 0.000 2.307 9 A HA 0.414 4.734 4.320 0.001 0.000 0.271 9 A C 2.357 180.192 177.584 0.418 0.000 1.188 9 A CA 1.366 53.562 52.037 0.266 0.000 0.810 9 A CB -0.558 18.527 19.000 0.141 0.000 1.123 9 A HN 1.840 nan 8.150 nan 0.000 0.509 10 C N -1.210 118.356 119.300 0.443 0.000 2.437 10 C HA -0.007 4.453 4.460 0.001 0.000 0.283 10 C C 2.522 177.618 174.990 0.175 0.000 1.424 10 C CA 0.811 59.990 59.018 0.269 0.000 1.782 10 C CB -2.127 25.712 27.740 0.164 0.000 1.833 10 C HN 0.890 nan 8.230 nan 0.000 0.532 11 S N 1.662 117.488 115.700 0.210 0.000 2.465 11 S HA -0.171 4.299 4.470 0.001 0.000 0.241 11 S C 1.568 176.282 174.600 0.190 0.000 1.000 11 S CA 1.317 59.629 58.200 0.187 0.000 0.964 11 S CB -0.797 62.548 63.200 0.242 0.000 0.763 11 S HN 0.656 nan 8.310 nan 0.000 0.512 12 L N 2.151 123.502 121.223 0.214 0.000 2.079 12 L HA 0.029 4.369 4.340 0.001 0.000 0.210 12 L C 2.560 179.517 176.870 0.145 0.000 1.081 12 L CA 1.615 56.577 54.840 0.204 0.000 0.752 12 L CB -1.228 40.941 42.059 0.184 0.000 0.896 12 L HN 0.321 nan 8.230 nan 0.000 0.433 13 A N -1.466 121.418 122.820 0.107 0.000 1.877 13 A HA -0.196 4.124 4.320 0.001 0.000 0.216 13 A C 2.399 179.991 177.584 0.014 0.000 1.186 13 A CA 2.082 54.158 52.037 0.066 0.000 0.620 13 A CB -0.976 18.000 19.000 -0.040 0.000 0.822 13 A HN 0.531 nan 8.150 nan 0.000 0.443 14 S N -1.780 113.916 115.700 -0.007 0.000 2.383 14 S HA -0.133 4.337 4.470 0.001 0.000 0.227 14 S C 1.834 176.418 174.600 -0.027 0.000 1.026 14 S CA 1.070 59.254 58.200 -0.026 0.000 0.981 14 S CB -0.535 62.653 63.200 -0.019 0.000 0.818 14 S HN 0.827 nan 8.310 nan 0.000 0.472 15 H N 0.648 119.648 119.070 -0.118 0.000 2.353 15 H HA 0.025 4.581 4.556 0.001 0.000 0.300 15 H C 2.034 177.282 175.328 -0.132 0.000 1.090 15 H CA 1.359 57.290 56.048 -0.194 0.000 1.327 15 H CB -0.081 29.615 29.762 -0.109 0.000 1.383 15 H HN 0.302 nan 8.280 nan 0.000 0.508 16 I N 0.350 120.908 120.570 -0.019 0.000 2.226 16 I HA -0.246 3.924 4.170 0.001 0.000 0.245 16 I C 2.365 178.484 176.117 0.003 0.000 1.100 16 I CA 1.468 62.742 61.300 -0.043 0.000 1.374 16 I CB -0.226 37.794 38.000 0.033 0.000 1.057 16 I HN 0.327 nan 8.210 nan 0.000 0.413 17 T N 1.164 115.723 114.554 0.010 0.000 2.788 17 T HA -0.137 4.214 4.350 0.001 0.000 0.268 17 T C 1.940 176.616 174.700 -0.040 0.000 1.044 17 T CA 1.192 63.293 62.100 0.002 0.000 1.139 17 T CB -0.299 68.559 68.868 -0.016 0.000 0.867 17 T HN 0.233 nan 8.240 nan 0.000 0.454 18 L N 0.312 121.461 121.223 -0.124 0.000 2.083 18 L HA -0.096 4.244 4.340 0.001 0.000 0.209 18 L C 2.899 179.741 176.870 -0.046 0.000 1.083 18 L CA 1.397 56.106 54.840 -0.218 0.000 0.752 18 L CB -0.363 41.254 42.059 -0.737 0.000 0.899 18 L HN 0.175 nan 8.230 nan 0.000 0.433 19 R N -0.590 119.925 120.500 0.026 0.000 2.073 19 R HA -0.089 4.252 4.340 0.001 0.000 0.229 19 R C 2.049 178.369 176.300 0.032 0.000 1.120 19 R CA 0.782 56.949 56.100 0.110 0.000 0.967 19 R CB -0.194 30.163 30.300 0.096 0.000 0.862 19 R HN 0.316 nan 8.270 nan 0.000 0.436 20 E N 0.669 120.871 120.200 0.003 0.000 2.268 20 E HA -0.097 4.253 4.350 0.001 0.000 0.195 20 E C 1.651 178.254 176.600 0.005 0.000 0.995 20 E CA 1.365 57.761 56.400 -0.007 0.000 0.836 20 E CB 0.098 29.836 29.700 0.063 0.000 0.763 20 E HN 0.316 nan 8.360 nan 0.000 0.491 21 S N -1.155 114.550 115.700 0.008 0.000 2.556 21 S HA 0.265 4.735 4.470 0.001 0.000 0.216 21 S C 1.411 176.016 174.600 0.008 0.000 0.970 21 S CA 0.398 58.596 58.200 -0.003 0.000 0.912 21 S CB 0.526 63.714 63.200 -0.020 0.000 0.790 21 S HN 0.217 nan 8.310 nan 0.000 0.504 22 G N 1.794 110.612 108.800 0.030 0.000 2.198 22 G HA2 -0.206 3.754 3.960 0.001 0.000 0.257 22 G HA3 -0.206 3.754 3.960 0.001 0.000 0.257 22 G C -0.126 174.816 174.900 0.069 0.000 1.042 22 G CA -0.014 45.112 45.100 0.043 0.000 0.791 22 G HN 0.453 nan 8.290 nan 0.000 0.502 23 K N -0.024 120.445 120.400 0.115 0.000 2.090 23 K HA 0.522 4.842 4.320 0.001 0.000 0.250 23 K C -0.349 176.407 176.600 0.261 0.000 1.004 23 K CA -0.698 55.685 56.287 0.159 0.000 0.919 23 K CB 1.006 33.596 32.500 0.149 0.000 1.045 23 K HN 0.227 nan 8.250 nan 0.000 0.471 24 D N 0.490 121.013 120.400 0.205 0.000 2.217 24 D HA 0.510 5.150 4.640 0.001 0.000 0.243 24 D C -1.172 175.253 176.300 0.207 0.000 1.054 24 D CA -0.286 53.783 54.000 0.115 0.000 0.838 24 D CB 0.421 41.241 40.800 0.033 0.000 1.162 24 D HN 0.297 nan 8.370 nan 0.000 0.472 25 F N -0.600 119.326 119.950 -0.039 0.000 2.741 25 F HA 0.641 5.168 4.527 0.001 0.000 0.313 25 F C -1.189 174.553 175.800 -0.097 0.000 1.153 25 F CA -0.972 56.989 58.000 -0.064 0.000 0.931 25 F CB 1.167 40.123 39.000 -0.073 0.000 1.335 25 F HN 0.030 nan 8.300 nan 0.000 0.460 26 T N 2.805 117.346 114.554 -0.023 0.000 2.807 26 T HA 0.563 4.914 4.350 0.001 0.000 0.279 26 T C -1.356 173.307 174.700 -0.062 0.000 0.993 26 T CA -0.401 61.624 62.100 -0.125 0.000 0.970 26 T CB 1.402 70.209 68.868 -0.101 0.000 0.950 26 T HN 0.575 nan 8.240 nan 0.000 0.441 27 L N 4.657 125.805 121.223 -0.126 0.000 2.276 27 L HA 0.529 4.869 4.340 0.001 0.000 0.286 27 L C -0.628 176.198 176.870 -0.072 0.000 1.061 27 L CA -0.282 54.457 54.840 -0.169 0.000 0.807 27 L CB 1.077 42.930 42.059 -0.344 0.000 1.177 27 L HN 0.420 nan 8.230 nan 0.000 0.429 28 V N 3.697 123.574 119.914 -0.062 0.000 2.376 28 V HA 0.359 4.479 4.120 0.001 0.000 0.287 28 V C 0.317 176.477 176.094 0.110 0.000 1.015 28 V CA -0.654 61.611 62.300 -0.058 0.000 0.834 28 V CB 1.456 33.042 31.823 -0.394 0.000 1.001 28 V HN 0.821 nan 8.190 nan 0.000 0.428 29 S N 4.025 119.774 115.700 0.082 0.000 2.564 29 S HA 0.540 5.010 4.470 0.001 0.000 0.278 29 S C -0.355 174.136 174.600 -0.182 0.000 1.333 29 S CA -0.253 57.822 58.200 -0.209 0.000 1.048 29 S CB 0.845 63.922 63.200 -0.205 0.000 0.900 29 S HN 0.517 nan 8.310 nan 0.000 0.505 30 V N 5.089 124.821 119.914 -0.303 0.000 2.540 30 V HA 0.330 4.451 4.120 0.001 0.000 0.302 30 V C -0.118 175.818 176.094 -0.264 0.000 1.035 30 V CA -0.990 61.120 62.300 -0.316 0.000 0.873 30 V CB 1.897 33.372 31.823 -0.580 0.000 0.992 30 V HN 0.900 nan 8.190 nan 0.000 0.428 31 D N 4.434 124.722 120.400 -0.187 0.000 2.374 31 D HA 0.187 4.827 4.640 0.001 0.000 0.240 31 D C 0.920 177.146 176.300 -0.123 0.000 1.229 31 D CA -0.147 53.775 54.000 -0.130 0.000 0.895 31 D CB 1.283 42.036 40.800 -0.078 0.000 1.046 31 D HN 0.503 nan 8.370 nan 0.000 0.498 32 L N 3.350 124.499 121.223 -0.122 0.000 2.376 32 L HA -0.106 4.234 4.340 0.001 0.000 0.219 32 L C 2.339 179.186 176.870 -0.038 0.000 1.133 32 L CA 0.551 55.339 54.840 -0.088 0.000 0.816 32 L CB -0.096 41.917 42.059 -0.077 0.000 0.933 32 L HN 0.468 nan 8.230 nan 0.000 0.449 33 M N -0.776 118.806 119.600 -0.030 0.000 2.160 33 M HA -0.124 4.356 4.480 0.001 0.000 0.264 33 M C 1.882 178.196 176.300 0.023 0.000 1.073 33 M CA 1.537 56.837 55.300 -0.000 0.000 1.142 33 M CB -0.034 32.562 32.600 -0.007 0.000 1.358 33 M HN -0.099 nan 8.290 nan 0.000 0.422 34 K N 0.167 120.574 120.400 0.012 0.000 2.393 34 K HA 0.070 4.390 4.320 0.001 0.000 0.193 34 K C -0.065 176.563 176.600 0.047 0.000 1.026 34 K CA 0.326 56.635 56.287 0.036 0.000 1.064 34 K CB 0.182 32.696 32.500 0.023 0.000 0.833 34 K HN -0.073 nan 8.250 nan 0.000 0.521 35 K N 0.975 121.372 120.400 -0.005 0.000 3.148 35 K HA -0.184 4.136 4.320 0.001 0.000 0.267 35 K C -1.063 175.549 176.600 0.020 0.000 0.996 35 K CA 0.484 56.740 56.287 -0.051 0.000 0.737 35 K CB -0.673 31.725 32.500 -0.170 0.000 1.308 35 K HN 0.009 nan 8.250 nan 0.000 0.470 36 R N -0.009 120.490 120.500 -0.000 0.000 2.686 36 R HA 0.471 4.812 4.340 0.001 0.000 0.286 36 R C 0.300 176.596 176.300 -0.007 0.000 0.969 36 R CA -0.964 55.151 56.100 0.025 0.000 0.898 36 R CB 1.090 31.402 30.300 0.022 0.000 1.183 36 R HN 0.125 nan 8.270 nan 0.000 0.456 37 L N 2.003 123.249 121.223 0.038 0.000 2.468 37 L HA 0.136 4.476 4.340 0.001 0.000 0.254 37 L C 1.868 178.750 176.870 0.021 0.000 1.171 37 L CA -0.096 54.770 54.840 0.043 0.000 0.809 37 L CB 0.619 42.756 42.059 0.130 0.000 1.155 37 L HN 0.689 nan 8.230 nan 0.000 0.473 38 E N 0.458 120.667 120.200 0.015 0.000 2.333 38 E HA -0.251 4.100 4.350 0.001 0.000 0.200 38 E C 0.612 177.222 176.600 0.016 0.000 1.010 38 E CA 1.431 57.834 56.400 0.004 0.000 0.841 38 E CB -0.387 29.316 29.700 0.005 0.000 0.757 38 E HN 0.700 nan 8.360 nan 0.000 0.508 39 N N -0.317 118.403 118.700 0.033 0.000 2.187 39 N HA 0.112 4.852 4.740 0.001 0.000 0.212 39 N C 1.115 176.646 175.510 0.035 0.000 1.152 39 N CA 0.422 53.492 53.050 0.034 0.000 0.872 39 N CB 0.963 39.475 38.487 0.042 0.000 1.025 39 N HN 0.258 nan 8.380 nan 0.000 0.514 40 G N -0.307 108.514 108.800 0.036 0.000 2.194 40 G HA2 -0.239 3.721 3.960 0.001 0.000 0.236 40 G HA3 -0.239 3.721 3.960 0.001 0.000 0.236 40 G C -0.634 174.296 174.900 0.050 0.000 0.987 40 G CA 0.099 45.221 45.100 0.037 0.000 0.635 40 G HN 0.434 nan 8.290 nan 0.000 0.520 41 D N 1.122 121.559 120.400 0.063 0.000 2.362 41 D HA 0.410 5.050 4.640 0.001 0.000 0.242 41 D C 0.251 176.603 176.300 0.086 0.000 1.132 41 D CA -0.143 53.901 54.000 0.073 0.000 0.907 41 D CB 0.795 41.645 40.800 0.083 0.000 1.195 41 D HN 0.167 nan 8.370 nan 0.000 0.429 42 D N 0.514 120.966 120.400 0.086 0.000 2.417 42 D HA -0.114 4.526 4.640 0.001 0.000 0.250 42 D C 0.448 176.812 176.300 0.106 0.000 1.166 42 D CA 0.005 54.071 54.000 0.109 0.000 0.881 42 D CB 0.374 41.244 40.800 0.116 0.000 1.164 42 D HN 0.292 nan 8.370 nan 0.000 0.467 43 Y N 4.401 124.649 120.300 -0.086 0.000 2.395 43 Y HA -0.031 4.519 4.550 0.001 0.000 0.293 43 Y C 1.410 177.166 175.900 -0.240 0.000 1.123 43 Y CA 0.839 58.811 58.100 -0.214 0.000 1.227 43 Y CB -0.273 38.014 38.460 -0.289 0.000 1.012 43 Y HN 0.418 nan 8.280 nan 0.000 0.552 44 F N -0.087 119.772 119.950 -0.152 0.000 2.333 44 F HA -0.109 4.418 4.527 0.001 0.000 0.300 44 F C 2.458 178.123 175.800 -0.225 0.000 1.083 44 F CA 1.089 58.957 58.000 -0.220 0.000 1.395 44 F CB -0.865 38.077 39.000 -0.098 0.000 1.056 44 F HN 0.144 nan 8.300 nan 0.000 0.529 45 A N -0.863 121.951 122.820 -0.009 0.000 2.066 45 A HA 0.023 4.343 4.320 0.001 0.000 0.218 45 A C 2.207 179.710 177.584 -0.135 0.000 1.157 45 A CA 1.390 53.402 52.037 -0.041 0.000 0.670 45 A CB -0.671 18.328 19.000 -0.001 0.000 0.804 45 A HN 0.185 nan 8.150 nan 0.000 0.453 46 V N -0.179 119.560 119.914 -0.292 0.000 2.490 46 V HA 0.063 4.184 4.120 0.001 0.000 0.238 46 V C 0.604 176.410 176.094 -0.481 0.000 1.056 46 V CA 1.230 63.289 62.300 -0.403 0.000 1.075 46 V CB -0.402 31.056 31.823 -0.608 0.000 0.746 46 V HN 0.604 nan 8.190 nan 0.000 0.479 47 N N 0.144 118.370 118.700 -0.790 0.000 2.524 47 N HA 0.318 5.058 4.740 0.001 0.000 0.261 47 N C -2.359 172.903 175.510 -0.412 0.000 0.998 47 N CA -2.130 50.559 53.050 -0.602 0.000 0.915 47 N CB 2.141 40.194 38.487 -0.724 0.000 1.187 47 N HN -0.055 nan 8.380 nan 0.000 0.507 48 P HA -0.054 nan 4.420 nan 0.000 0.223 48 P C 0.384 177.767 177.300 0.139 0.000 1.144 48 P CA 1.206 64.333 63.100 0.046 0.000 0.783 48 P CB 0.358 32.054 31.700 -0.006 0.000 0.771 49 K N -1.973 118.443 120.400 0.027 0.000 2.400 49 K HA 0.163 4.484 4.320 0.001 0.000 0.194 49 K C 1.324 177.979 176.600 0.091 0.000 1.033 49 K CA 0.675 57.009 56.287 0.079 0.000 1.021 49 K CB -0.346 32.177 32.500 0.039 0.000 0.808 49 K HN 0.083 nan 8.250 nan 0.000 0.505 50 G N 2.171 110.897 108.800 -0.122 0.000 2.168 50 G HA2 -0.307 3.654 3.960 0.001 0.000 0.257 50 G HA3 -0.307 3.654 3.960 0.001 0.000 0.257 50 G C -0.253 174.683 174.900 0.060 0.000 0.997 50 G CA 0.470 45.389 45.100 -0.303 0.000 0.708 50 G HN 0.373 nan 8.290 nan 0.000 0.520 51 Q N -0.931 118.962 119.800 0.155 0.000 2.351 51 Q HA 0.683 5.023 4.340 0.001 0.000 0.273 51 Q C 0.208 176.373 176.000 0.275 0.000 1.077 51 Q CA -0.698 55.224 55.803 0.198 0.000 0.843 51 Q CB 2.857 31.684 28.738 0.149 0.000 1.367 51 Q HN 0.698 nan 8.270 nan 0.000 0.449 52 V N -1.276 118.753 119.914 0.191 0.000 2.612 52 V HA 0.713 4.833 4.120 0.001 0.000 0.301 52 V C -2.420 173.797 176.094 0.205 0.000 1.046 52 V CA -2.020 60.393 62.300 0.188 0.000 0.946 52 V CB 1.087 32.972 31.823 0.104 0.000 1.003 52 V HN 0.684 nan 8.190 nan 0.000 0.459 53 P HA 0.749 nan 4.420 nan 0.000 0.283 53 P C -0.952 176.478 177.300 0.216 0.000 1.278 53 P CA -0.602 62.621 63.100 0.205 0.000 0.834 53 P CB 2.113 33.905 31.700 0.153 0.000 1.150 54 A N 1.014 124.003 122.820 0.281 0.000 2.488 54 A HA 0.587 4.908 4.320 0.001 0.000 0.298 54 A C -1.739 176.043 177.584 0.331 0.000 1.044 54 A CA -0.566 51.631 52.037 0.268 0.000 0.693 54 A CB 1.149 20.303 19.000 0.257 0.000 1.272 54 A HN 0.478 nan 8.150 nan 0.000 0.402 55 L N 2.303 123.646 121.223 0.200 0.000 2.325 55 L HA 0.713 5.053 4.340 0.001 0.000 0.281 55 L C -1.208 175.754 176.870 0.155 0.000 1.004 55 L CA -0.657 54.279 54.840 0.159 0.000 0.823 55 L CB 1.494 43.588 42.059 0.058 0.000 1.236 55 L HN 0.678 nan 8.230 nan 0.000 0.415 56 L N 6.053 127.407 121.223 0.217 0.000 2.255 56 L HA 0.466 4.806 4.340 0.001 0.000 0.289 56 L C -0.616 176.310 176.870 0.094 0.000 1.046 56 L CA 0.038 54.989 54.840 0.184 0.000 0.816 56 L CB 0.526 42.775 42.059 0.316 0.000 1.197 56 L HN 0.552 nan 8.230 nan 0.000 0.427 57 L N 3.806 125.048 121.223 0.033 0.000 2.472 57 L HA 0.143 4.483 4.340 0.001 0.000 0.260 57 L C 1.013 177.911 176.870 0.047 0.000 1.209 57 L CA -0.284 54.569 54.840 0.022 0.000 0.817 57 L CB 0.365 42.395 42.059 -0.048 0.000 1.106 57 L HN 0.615 nan 8.230 nan 0.000 0.479 58 D N 0.165 120.600 120.400 0.058 0.000 2.123 58 D HA -0.215 4.425 4.640 0.001 0.000 0.196 58 D C 1.371 177.697 176.300 0.043 0.000 0.992 58 D CA 1.640 55.672 54.000 0.054 0.000 0.833 58 D CB -0.081 40.754 40.800 0.057 0.000 0.954 58 D HN 0.731 nan 8.370 nan 0.000 0.455 59 D N -0.665 119.758 120.400 0.038 0.000 2.351 59 D HA -0.019 4.621 4.640 0.001 0.000 0.216 59 D C 1.658 177.972 176.300 0.024 0.000 0.968 59 D CA 1.094 55.112 54.000 0.029 0.000 0.899 59 D CB -0.368 40.447 40.800 0.026 0.000 0.907 59 D HN 0.352 nan 8.370 nan 0.000 0.514 60 G N -1.098 107.719 108.800 0.027 0.000 2.195 60 G HA2 -0.239 3.721 3.960 0.001 0.000 0.224 60 G HA3 -0.239 3.721 3.960 0.001 0.000 0.224 60 G C 0.375 175.284 174.900 0.014 0.000 0.990 60 G CA 0.121 45.238 45.100 0.028 0.000 0.639 60 G HN 0.457 nan 8.290 nan 0.000 0.514 61 T N 2.546 117.097 114.554 -0.005 0.000 2.888 61 T HA 0.456 4.807 4.350 0.001 0.000 0.301 61 T C 0.173 174.854 174.700 -0.031 0.000 1.001 61 T CA 0.132 62.213 62.100 -0.031 0.000 1.147 61 T CB 1.760 70.586 68.868 -0.069 0.000 0.931 61 T HN 0.334 nan 8.240 nan 0.000 0.541 62 L N 4.730 125.935 121.223 -0.030 0.000 2.287 62 L HA 0.562 4.902 4.340 0.001 0.000 0.287 62 L C -1.005 175.841 176.870 -0.041 0.000 1.022 62 L CA -0.822 54.006 54.840 -0.019 0.000 0.814 62 L CB 1.226 43.266 42.059 -0.031 0.000 1.217 62 L HN 0.484 nan 8.230 nan 0.000 0.420 63 L N 5.298 126.498 121.223 -0.038 0.000 2.333 63 L HA 0.629 4.969 4.340 0.001 0.000 0.280 63 L C 0.219 177.091 176.870 0.003 0.000 1.004 63 L CA 0.011 54.822 54.840 -0.048 0.000 0.820 63 L CB 1.908 43.896 42.059 -0.119 0.000 1.247 63 L HN 0.809 nan 8.230 nan 0.000 0.416 64 T N 0.804 115.365 114.554 0.011 0.000 2.905 64 T HA 0.761 5.111 4.350 0.001 0.000 0.283 64 T C -1.049 173.678 174.700 0.045 0.000 1.031 64 T CA -0.678 61.445 62.100 0.039 0.000 1.002 64 T CB 1.483 70.369 68.868 0.029 0.000 1.200 64 T HN 0.560 nan 8.240 nan 0.000 0.560 65 E N -0.774 119.465 120.200 0.065 0.000 7.439 65 E HA -0.120 4.230 4.350 0.001 0.000 0.300 65 E C 0.894 177.525 176.600 0.051 0.000 0.813 65 E CA 0.646 57.087 56.400 0.069 0.000 1.419 65 E CB -1.497 28.239 29.700 0.060 0.000 0.921 65 E HN 1.115 nan 8.360 nan 0.000 0.266 66 G N 2.153 110.979 108.800 0.043 0.000 2.529 66 G HA2 -0.305 3.655 3.960 0.001 0.000 0.219 66 G HA3 -0.305 3.655 3.960 0.001 0.000 0.219 66 G C 1.486 176.330 174.900 -0.093 0.000 1.177 66 G CA 1.159 46.224 45.100 -0.057 0.000 0.773 66 G HN 0.394 nan 8.290 nan 0.000 0.573 67 V N 1.475 121.355 119.914 -0.056 0.000 2.392 67 V HA -0.176 3.945 4.120 0.001 0.000 0.249 67 V C 3.293 179.407 176.094 0.034 0.000 1.059 67 V CA 2.198 64.500 62.300 0.005 0.000 1.051 67 V CB -0.851 31.036 31.823 0.106 0.000 0.658 67 V HN 0.541 nan 8.190 nan 0.000 0.455 68 A N -0.165 122.682 122.820 0.046 0.000 1.872 68 A HA -0.122 4.199 4.320 0.001 0.000 0.214 68 A C 2.159 179.790 177.584 0.078 0.000 1.187 68 A CA 1.707 53.781 52.037 0.061 0.000 0.614 68 A CB -0.487 18.543 19.000 0.051 0.000 0.826 68 A HN 0.485 nan 8.150 nan 0.000 0.442 69 I N -0.562 120.042 120.570 0.057 0.000 2.163 69 I HA -0.340 3.831 4.170 0.001 0.000 0.243 69 I C 2.724 178.897 176.117 0.095 0.000 1.085 69 I CA 1.752 63.101 61.300 0.082 0.000 1.347 69 I CB -0.359 37.668 38.000 0.044 0.000 1.044 69 I HN 0.344 nan 8.210 nan 0.000 0.408 70 M N -0.407 119.209 119.600 0.026 0.000 2.159 70 M HA -0.235 4.246 4.480 0.001 0.000 0.263 70 M C 2.325 178.633 176.300 0.013 0.000 1.063 70 M CA 1.757 57.058 55.300 0.001 0.000 1.110 70 M CB -0.372 32.202 32.600 -0.045 0.000 1.374 70 M HN 0.274 nan 8.290 nan 0.000 0.411 71 Q N -0.886 118.938 119.800 0.039 0.000 2.083 71 Q HA -0.192 4.148 4.340 0.001 0.000 0.198 71 Q C 1.952 177.977 176.000 0.042 0.000 0.969 71 Q CA 1.494 57.317 55.803 0.033 0.000 0.838 71 Q CB -0.275 28.493 28.738 0.050 0.000 0.900 71 Q HN 0.548 nan 8.270 nan 0.000 0.436 72 Y N 1.373 121.670 120.300 -0.005 0.000 2.128 72 Y HA -0.245 4.305 4.550 0.000 0.000 0.284 72 Y C 1.740 177.636 175.900 -0.007 0.000 1.154 72 Y CA 1.474 59.573 58.100 -0.001 0.000 1.149 72 Y CB -0.205 38.258 38.460 0.005 0.000 0.976 72 Y HN -0.002 nan 8.280 nan 0.000 0.505 73 L N -0.260 120.898 121.223 -0.109 0.000 2.056 73 L HA -0.154 4.186 4.340 0.001 0.000 0.207 73 L C 2.838 179.612 176.870 -0.161 0.000 1.078 73 L CA 1.092 55.831 54.840 -0.168 0.000 0.749 73 L CB -1.041 41.002 42.059 -0.026 0.000 0.901 73 L HN 0.331 nan 8.230 nan 0.000 0.433 74 A N -0.113 122.646 122.820 -0.103 0.000 1.877 74 A HA -0.226 4.094 4.320 0.001 0.000 0.216 74 A C 1.944 179.465 177.584 -0.105 0.000 1.186 74 A CA 1.958 53.942 52.037 -0.088 0.000 0.620 74 A CB -0.535 18.424 19.000 -0.069 0.000 0.822 74 A HN 0.333 nan 8.150 nan 0.000 0.443 75 D N -0.000 120.327 120.400 -0.121 0.000 2.178 75 D HA -0.119 4.521 4.640 0.001 0.000 0.201 75 D C 2.400 178.614 176.300 -0.144 0.000 0.980 75 D CA 1.671 55.603 54.000 -0.113 0.000 0.842 75 D CB -0.293 40.450 40.800 -0.094 0.000 0.948 75 D HN 0.581 nan 8.370 nan 0.000 0.472 76 S N -0.090 115.472 115.700 -0.231 0.000 2.474 76 S HA -0.091 4.379 4.470 0.001 0.000 0.235 76 S C 1.198 175.719 174.600 -0.132 0.000 0.997 76 S CA 0.586 58.650 58.200 -0.227 0.000 0.949 76 S CB -0.218 62.757 63.200 -0.374 0.000 0.766 76 S HN 0.099 nan 8.310 nan 0.000 0.517 77 V N -1.711 118.138 119.914 -0.108 0.000 2.361 77 V HA 0.492 4.613 4.120 0.001 0.000 0.252 77 V C -1.819 174.242 176.094 -0.056 0.000 0.986 77 V CA -1.805 60.454 62.300 -0.069 0.000 1.033 77 V CB 0.725 32.514 31.823 -0.056 0.000 1.282 77 V HN 0.039 nan 8.190 nan 0.000 0.514 78 P HA -0.206 nan 4.420 nan 0.000 0.218 78 P C 1.164 178.444 177.300 -0.034 0.000 1.148 78 P CA 2.017 65.091 63.100 -0.044 0.000 0.822 78 P CB 0.270 31.947 31.700 -0.038 0.000 0.784 79 D N -0.016 120.366 120.400 -0.030 0.000 2.218 79 D HA -0.169 4.472 4.640 0.001 0.000 0.204 79 D C 1.592 177.878 176.300 -0.023 0.000 0.976 79 D CA 0.787 54.773 54.000 -0.023 0.000 0.853 79 D CB -0.480 40.308 40.800 -0.021 0.000 0.939 79 D HN 0.165 nan 8.370 nan 0.000 0.481 80 R N 0.248 120.733 120.500 -0.026 0.000 2.275 80 R HA 0.032 4.372 4.340 0.001 0.000 0.199 80 R C 0.554 176.842 176.300 -0.020 0.000 0.989 80 R CA 0.062 56.149 56.100 -0.022 0.000 1.016 80 R CB -0.449 29.839 30.300 -0.020 0.000 0.918 80 R HN 0.384 nan 8.270 nan 0.000 0.473 81 Q N 0.564 120.347 119.800 -0.028 0.000 2.452 81 Q HA -0.156 4.185 4.340 0.001 0.000 0.318 81 Q C 0.082 176.057 176.000 -0.041 0.000 1.386 81 Q CA 0.153 55.936 55.803 -0.033 0.000 0.872 81 Q CB -1.051 27.672 28.738 -0.025 0.000 1.151 81 Q HN 0.108 nan 8.270 nan 0.000 0.417 82 L N -0.602 120.591 121.223 -0.050 0.000 2.529 82 L HA 0.292 4.632 4.340 0.001 0.000 0.223 82 L C 0.211 177.016 176.870 -0.107 0.000 1.113 82 L CA 0.947 55.741 54.840 -0.077 0.000 0.861 82 L CB 0.261 42.287 42.059 -0.055 0.000 1.012 82 L HN 0.477 nan 8.230 nan 0.000 0.461 83 L N -1.090 120.082 121.223 -0.085 0.000 2.565 83 L HA 0.690 5.030 4.340 0.001 0.000 0.261 83 L C -0.399 176.421 176.870 -0.084 0.000 0.932 83 L CA -0.481 54.307 54.840 -0.088 0.000 0.878 83 L CB 1.380 43.391 42.059 -0.080 0.000 1.333 83 L HN -0.067 nan 8.230 nan 0.000 0.409 84 A N 5.880 128.644 122.820 -0.093 0.000 2.406 84 A HA 0.637 4.957 4.320 0.001 0.000 0.243 84 A C -2.400 175.122 177.584 -0.103 0.000 1.082 84 A CA -0.733 51.250 52.037 -0.090 0.000 0.786 84 A CB -0.655 18.291 19.000 -0.090 0.000 1.029 84 A HN 0.577 nan 8.150 nan 0.000 0.495 85 P HA 0.163 nan 4.420 nan 0.000 0.272 85 P C -0.151 177.107 177.300 -0.070 0.000 1.223 85 P CA -0.181 62.884 63.100 -0.058 0.000 0.784 85 P CB 0.433 32.115 31.700 -0.030 0.000 0.923 86 V N 3.195 123.088 119.914 -0.035 0.000 2.752 86 V HA -0.166 3.954 4.120 0.001 0.000 0.306 86 V C 1.400 177.549 176.094 0.091 0.000 1.099 86 V CA 1.365 63.680 62.300 0.024 0.000 1.240 86 V CB -1.435 30.426 31.823 0.064 0.000 0.887 86 V HN 0.823 nan 8.190 nan 0.000 0.499 87 N N 0.544 119.398 118.700 0.256 0.000 2.965 87 N HA -0.166 4.574 4.740 0.001 0.000 0.232 87 N C 0.203 175.865 175.510 0.252 0.000 0.913 87 N CA 0.772 54.005 53.050 0.304 0.000 0.981 87 N CB -0.615 37.961 38.487 0.148 0.000 1.077 87 N HN 0.901 nan 8.380 nan 0.000 0.589 88 S N -0.087 115.688 115.700 0.126 0.000 2.525 88 S HA 0.445 4.915 4.470 0.001 0.000 0.278 88 S C 1.056 175.717 174.600 0.102 0.000 1.234 88 S CA -0.798 57.445 58.200 0.071 0.000 1.058 88 S CB 1.934 65.130 63.200 -0.007 0.000 0.983 88 S HN 0.222 nan 8.310 nan 0.000 0.495 89 I N 3.700 124.363 120.570 0.155 0.000 2.335 89 I HA -0.134 4.036 4.170 0.001 0.000 0.251 89 I C 2.331 178.509 176.117 0.102 0.000 1.129 89 I CA 1.500 62.926 61.300 0.210 0.000 1.402 89 I CB -0.739 37.344 38.000 0.138 0.000 1.069 89 I HN 0.841 nan 8.210 nan 0.000 0.424 90 S N 0.136 115.850 115.700 0.023 0.000 2.383 90 S HA -0.249 4.222 4.470 0.001 0.000 0.229 90 S C 2.145 176.698 174.600 -0.078 0.000 1.030 90 S CA 1.484 59.679 58.200 -0.008 0.000 1.002 90 S CB -0.409 62.782 63.200 -0.016 0.000 0.829 90 S HN 0.492 nan 8.310 nan 0.000 0.467 91 R N -0.229 120.137 120.500 -0.223 0.000 2.073 91 R HA -0.134 4.206 4.340 0.001 0.000 0.234 91 R C 1.795 177.831 176.300 -0.439 0.000 1.134 91 R CA 1.651 57.515 56.100 -0.394 0.000 0.952 91 R CB -0.355 29.568 30.300 -0.628 0.000 0.850 91 R HN 0.444 nan 8.270 nan 0.000 0.433 92 Y N 0.765 121.088 120.300 0.037 0.000 2.439 92 Y HA -0.056 4.494 4.550 0.000 0.000 0.292 92 Y C 2.166 178.093 175.900 0.044 0.000 1.130 92 Y CA 0.704 58.826 58.100 0.036 0.000 1.254 92 Y CB -0.007 38.466 38.460 0.022 0.000 1.000 92 Y HN -0.056 nan 8.280 nan 0.000 0.554 93 K N -0.476 119.991 120.400 0.112 0.000 2.103 93 K HA -0.022 4.299 4.320 0.001 0.000 0.204 93 K C 1.940 178.656 176.600 0.194 0.000 1.052 93 K CA 1.315 57.682 56.287 0.133 0.000 0.945 93 K CB -0.993 31.595 32.500 0.147 0.000 0.722 93 K HN 0.255 nan 8.250 nan 0.000 0.443 94 T N 2.137 116.776 114.554 0.142 0.000 2.777 94 T HA 0.009 4.360 4.350 0.001 0.000 0.266 94 T C 2.062 176.867 174.700 0.175 0.000 1.040 94 T CA 0.876 63.076 62.100 0.166 0.000 1.141 94 T CB -0.124 68.770 68.868 0.043 0.000 0.868 94 T HN 0.101 nan 8.240 nan 0.000 0.444 95 I N 0.886 121.520 120.570 0.106 0.000 2.394 95 I HA -0.111 4.059 4.170 0.001 0.000 0.251 95 I C 2.720 178.914 176.117 0.128 0.000 1.136 95 I CA 1.146 62.517 61.300 0.118 0.000 1.425 95 I CB -0.325 37.737 38.000 0.104 0.000 1.079 95 I HN 0.336 nan 8.210 nan 0.000 0.425 96 E N 0.648 120.904 120.200 0.093 0.000 2.051 96 E HA -0.252 4.098 4.350 0.001 0.000 0.192 96 E C 2.162 178.733 176.600 -0.048 0.000 0.991 96 E CA 1.566 57.962 56.400 -0.007 0.000 0.799 96 E CB -0.145 29.504 29.700 -0.085 0.000 0.748 96 E HN 0.443 nan 8.360 nan 0.000 0.449 97 W N 0.815 122.180 121.300 0.108 0.000 2.358 97 W HA -0.106 4.554 4.660 0.000 0.000 0.303 97 W C 2.240 178.863 176.519 0.174 0.000 1.208 97 W CA 0.684 58.105 57.345 0.126 0.000 1.274 97 W CB -0.199 29.298 29.460 0.061 0.000 1.138 97 W HN 0.128 nan 8.180 nan 0.000 0.515 98 L N -0.088 121.358 121.223 0.372 0.000 2.042 98 L HA -0.277 4.063 4.340 0.001 0.000 0.210 98 L C 2.120 179.170 176.870 0.301 0.000 1.076 98 L CA 1.680 56.736 54.840 0.360 0.000 0.749 98 L CB -0.905 41.326 42.059 0.287 0.000 0.893 98 L HN 0.070 nan 8.230 nan 0.000 0.432 99 N N -0.918 117.908 118.700 0.210 0.000 2.216 99 N HA -0.231 4.510 4.740 0.001 0.000 0.183 99 N C 1.830 177.405 175.510 0.109 0.000 1.017 99 N CA 0.798 53.937 53.050 0.148 0.000 0.861 99 N CB -0.137 38.410 38.487 0.099 0.000 0.986 99 N HN 0.287 nan 8.380 nan 0.000 0.428 100 Y N 0.872 121.172 120.300 0.001 0.000 2.145 100 Y HA -0.071 4.479 4.550 0.000 0.000 0.286 100 Y C 1.832 177.751 175.900 0.031 0.000 1.145 100 Y CA 1.636 59.712 58.100 -0.039 0.000 1.148 100 Y CB -0.293 38.062 38.460 -0.176 0.000 0.981 100 Y HN 0.081 nan 8.280 nan 0.000 0.507 101 I N 0.205 120.861 120.570 0.143 0.000 2.226 101 I HA -0.332 3.838 4.170 0.001 0.000 0.245 101 I C 2.695 178.686 176.117 -0.209 0.000 1.100 101 I CA 1.232 62.478 61.300 -0.089 0.000 1.374 101 I CB -0.832 37.014 38.000 -0.258 0.000 1.057 101 I HN 0.349 nan 8.210 nan 0.000 0.413 102 A N 0.940 123.739 122.820 -0.035 0.000 1.858 102 A HA -0.241 4.079 4.320 0.001 0.000 0.216 102 A C 2.478 180.090 177.584 0.046 0.000 1.190 102 A CA 2.749 54.880 52.037 0.156 0.000 0.617 102 A CB -1.253 17.926 19.000 0.298 0.000 0.827 102 A HN 0.516 nan 8.150 nan 0.000 0.443 103 T N -3.252 111.289 114.554 -0.022 0.000 2.937 103 T HA 0.012 4.362 4.350 0.001 0.000 0.260 103 T C 1.458 176.080 174.700 -0.130 0.000 1.051 103 T CA 1.309 63.370 62.100 -0.064 0.000 1.141 103 T CB -0.076 68.760 68.868 -0.054 0.000 0.879 103 T HN 0.389 nan 8.240 nan 0.000 0.459 104 E N 0.801 120.836 120.200 -0.275 0.000 2.307 104 E HA 0.313 4.664 4.350 0.001 0.000 0.195 104 E C 2.109 178.560 176.600 -0.248 0.000 0.975 104 E CA 0.316 56.501 56.400 -0.357 0.000 0.878 104 E CB 0.124 29.381 29.700 -0.739 0.000 0.845 104 E HN 0.496 nan 8.360 nan 0.000 0.488 105 L N -0.583 120.533 121.223 -0.178 0.000 2.379 105 L HA 0.122 4.462 4.340 0.001 0.000 0.190 105 L C 2.648 179.695 176.870 0.295 0.000 1.111 105 L CA 0.340 55.204 54.840 0.040 0.000 0.820 105 L CB -0.696 41.388 42.059 0.041 0.000 1.046 105 L HN 0.130 nan 8.230 nan 0.000 0.485 106 H N 1.018 120.137 119.070 0.082 0.000 2.265 106 H HA -0.172 4.385 4.556 0.000 0.000 0.295 106 H C 1.836 177.342 175.328 0.296 0.000 1.084 106 H CA 1.432 57.618 56.048 0.230 0.000 1.261 106 H CB 0.401 30.250 29.762 0.145 0.000 1.360 106 H HN -0.000 nan 8.280 nan 0.000 0.487 107 K N 0.212 120.715 120.400 0.171 0.000 2.362 107 K HA -0.035 4.285 4.320 0.001 0.000 0.200 107 K C 2.188 178.825 176.600 0.062 0.000 1.046 107 K CA 0.775 57.090 56.287 0.047 0.000 0.952 107 K CB -0.305 32.171 32.500 -0.040 0.000 0.753 107 K HN 0.509 nan 8.250 nan 0.000 0.466 108 G N -0.508 108.330 108.800 0.064 0.000 2.448 108 G HA2 -0.168 3.792 3.960 0.001 0.000 0.218 108 G HA3 -0.168 3.792 3.960 0.001 0.000 0.218 108 G C 1.309 176.146 174.900 -0.105 0.000 1.135 108 G CA 0.026 45.096 45.100 -0.050 0.000 0.784 108 G HN 0.155 nan 8.290 nan 0.000 0.543 109 F N 1.388 121.304 119.950 -0.057 0.000 2.335 109 F HA 0.064 4.591 4.527 0.001 0.000 0.296 109 F C 2.940 178.426 175.800 -0.523 0.000 1.091 109 F CA 1.255 59.097 58.000 -0.263 0.000 1.399 109 F CB -0.338 38.611 39.000 -0.085 0.000 1.067 109 F HN 0.012 nan 8.300 nan 0.000 0.520 110 T N 1.153 115.690 114.554 -0.028 0.000 2.624 110 T HA -0.229 4.121 4.350 0.001 0.000 0.266 110 T C -0.498 174.173 174.700 -0.050 0.000 1.050 110 T CA 2.103 64.184 62.100 -0.031 0.000 1.163 110 T CB -1.471 67.444 68.868 0.078 0.000 0.861 110 T HN 0.131 nan 8.240 nan 0.000 0.443 111 P HA 0.049 nan 4.420 nan 0.000 0.220 111 P C 1.477 178.777 177.300 -0.001 0.000 1.148 111 P CA 0.755 63.864 63.100 0.016 0.000 0.803 111 P CB -0.236 31.487 31.700 0.038 0.000 0.782 112 L N -2.392 118.766 121.223 -0.109 0.000 2.141 112 L HA -0.096 4.244 4.340 0.001 0.000 0.209 112 L C 1.461 178.469 176.870 0.230 0.000 1.094 112 L CA 1.088 55.914 54.840 -0.024 0.000 0.763 112 L CB -0.713 41.270 42.059 -0.128 0.000 0.908 112 L HN -0.047 nan 8.230 nan 0.000 0.437 113 F N -0.046 119.918 119.950 0.022 0.000 2.692 113 F HA 0.238 4.765 4.527 0.000 0.000 0.303 113 F C 1.050 176.842 175.800 -0.013 0.000 1.114 113 F CA -0.197 57.785 58.000 -0.030 0.000 1.361 113 F CB -0.712 38.223 39.000 -0.108 0.000 1.063 113 F HN -0.078 nan 8.300 nan 0.000 0.550 114 R N 0.638 121.244 120.500 0.178 0.000 2.803 114 R HA 0.313 4.653 4.340 0.001 0.000 0.276 114 R C -1.627 174.726 176.300 0.089 0.000 0.978 114 R CA -1.562 54.606 56.100 0.114 0.000 0.939 114 R CB 2.066 32.425 30.300 0.097 0.000 1.179 114 R HN -0.206 nan 8.270 nan 0.000 0.472 115 P HA -0.109 nan 4.420 nan 0.000 0.216 115 P C 0.412 177.743 177.300 0.052 0.000 1.156 115 P CA 1.151 64.284 63.100 0.054 0.000 0.855 115 P CB 0.089 31.814 31.700 0.041 0.000 0.786 116 D N 0.014 120.443 120.400 0.049 0.000 2.354 116 D HA -0.095 4.545 4.640 0.001 0.000 0.216 116 D C 0.055 176.385 176.300 0.050 0.000 0.970 116 D CA 0.675 54.699 54.000 0.041 0.000 0.905 116 D CB -1.714 39.106 40.800 0.033 0.000 0.903 116 D HN 0.064 nan 8.370 nan 0.000 0.508 117 T N 3.864 118.462 114.554 0.074 0.000 2.751 117 T HA 0.198 4.549 4.350 0.001 0.000 0.290 117 T C -2.219 172.544 174.700 0.105 0.000 0.919 117 T CA -1.058 61.109 62.100 0.112 0.000 1.136 117 T CB 1.031 69.978 68.868 0.131 0.000 0.875 117 T HN 0.193 nan 8.240 nan 0.000 0.532 118 P HA 0.080 nan 4.420 nan 0.000 0.266 118 P C 0.896 178.262 177.300 0.109 0.000 1.195 118 P CA -0.202 62.947 63.100 0.082 0.000 0.768 118 P CB 0.963 32.694 31.700 0.052 0.000 0.838 119 E N 2.127 122.370 120.200 0.072 0.000 2.153 119 E HA -0.184 4.166 4.350 0.001 0.000 0.194 119 E C 1.617 178.257 176.600 0.066 0.000 0.988 119 E CA 1.179 57.616 56.400 0.062 0.000 0.811 119 E CB -0.046 29.680 29.700 0.042 0.000 0.746 119 E HN 0.646 nan 8.360 nan 0.000 0.466 120 E N -0.330 119.917 120.200 0.078 0.000 2.482 120 E HA -0.170 4.181 4.350 0.001 0.000 0.196 120 E C 1.533 178.212 176.600 0.132 0.000 1.047 120 E CA 0.449 56.895 56.400 0.078 0.000 0.869 120 E CB -0.300 29.437 29.700 0.062 0.000 0.836 120 E HN 0.264 nan 8.360 nan 0.000 0.520 121 Y N 2.122 122.418 120.300 -0.008 0.000 2.448 121 Y HA 0.160 4.711 4.550 0.001 0.000 0.289 121 Y C 1.853 177.741 175.900 -0.020 0.000 1.114 121 Y CA 0.506 58.597 58.100 -0.015 0.000 1.235 121 Y CB 0.182 38.633 38.460 -0.015 0.000 1.045 121 Y HN -0.136 nan 8.280 nan 0.000 0.554 122 K N -0.073 120.294 120.400 -0.056 0.000 2.113 122 K HA -0.176 4.145 4.320 0.001 0.000 0.208 122 K C -0.685 175.812 176.600 -0.172 0.000 1.047 122 K CA 1.904 58.106 56.287 -0.142 0.000 0.928 122 K CB -1.192 31.282 32.500 -0.043 0.000 0.716 122 K HN 0.308 nan 8.250 nan 0.000 0.446 123 P HA -0.087 nan 4.420 nan 0.000 0.218 123 P C 1.016 178.236 177.300 -0.134 0.000 1.149 123 P CA 1.260 64.303 63.100 -0.093 0.000 0.817 123 P CB 0.085 31.758 31.700 -0.044 0.000 0.785 124 T N -1.021 113.424 114.554 -0.183 0.000 2.812 124 T HA -0.073 4.278 4.350 0.001 0.000 0.264 124 T C 1.836 176.369 174.700 -0.278 0.000 1.042 124 T CA 1.059 63.044 62.100 -0.191 0.000 1.140 124 T CB -0.954 67.833 68.868 -0.135 0.000 0.870 124 T HN -0.115 nan 8.240 nan 0.000 0.445 125 V N 1.632 121.277 119.914 -0.448 0.000 2.295 125 V HA -0.180 3.940 4.120 0.001 0.000 0.246 125 V C 2.628 178.542 176.094 -0.301 0.000 1.049 125 V CA 1.631 63.681 62.300 -0.416 0.000 1.024 125 V CB -0.568 30.951 31.823 -0.507 0.000 0.648 125 V HN 0.380 nan 8.190 nan 0.000 0.447 126 R N 0.177 120.527 120.500 -0.250 0.000 2.081 126 R HA -0.134 4.206 4.340 0.001 0.000 0.235 126 R C 2.470 178.672 176.300 -0.163 0.000 1.131 126 R CA 1.517 57.496 56.100 -0.201 0.000 0.960 126 R CB -0.676 29.545 30.300 -0.131 0.000 0.856 126 R HN 0.535 nan 8.270 nan 0.000 0.436 127 A N 1.274 124.012 122.820 -0.136 0.000 1.883 127 A HA -0.244 4.076 4.320 0.001 0.000 0.217 127 A C 2.085 179.610 177.584 -0.098 0.000 1.186 127 A CA 1.412 53.391 52.037 -0.097 0.000 0.624 127 A CB -0.461 18.491 19.000 -0.079 0.000 0.822 127 A HN 0.356 nan 8.150 nan 0.000 0.444 128 Q N -0.575 119.149 119.800 -0.125 0.000 2.084 128 Q HA -0.079 4.262 4.340 0.001 0.000 0.202 128 Q C 2.112 178.041 176.000 -0.119 0.000 0.978 128 Q CA 1.363 57.100 55.803 -0.111 0.000 0.844 128 Q CB -0.317 28.344 28.738 -0.128 0.000 0.898 128 Q HN 0.680 nan 8.270 nan 0.000 0.426 129 L N 0.546 121.659 121.223 -0.184 0.000 2.046 129 L HA -0.204 4.136 4.340 0.001 0.000 0.208 129 L C 2.142 178.946 176.870 -0.110 0.000 1.077 129 L CA 1.253 55.966 54.840 -0.212 0.000 0.747 129 L CB -0.299 41.508 42.059 -0.419 0.000 0.896 129 L HN 0.237 nan 8.230 nan 0.000 0.432 130 E N -0.122 120.021 120.200 -0.094 0.000 2.153 130 E HA -0.268 4.082 4.350 0.001 0.000 0.194 130 E C 2.062 178.660 176.600 -0.002 0.000 0.988 130 E CA 1.029 57.403 56.400 -0.043 0.000 0.811 130 E CB 0.041 29.714 29.700 -0.046 0.000 0.746 130 E HN 0.187 nan 8.360 nan 0.000 0.466 131 K N 1.364 121.761 120.400 -0.005 0.000 2.097 131 K HA -0.112 4.209 4.320 0.001 0.000 0.205 131 K C 1.673 178.322 176.600 0.081 0.000 1.050 131 K CA 1.243 57.547 56.287 0.028 0.000 0.938 131 K CB 0.165 32.669 32.500 0.006 0.000 0.718 131 K HN -0.083 nan 8.250 nan 0.000 0.442 132 K N -0.076 120.374 120.400 0.083 0.000 2.103 132 K HA 0.005 4.325 4.320 0.001 0.000 0.204 132 K C 1.904 178.656 176.600 0.254 0.000 1.052 132 K CA 1.109 57.512 56.287 0.193 0.000 0.945 132 K CB -0.073 32.517 32.500 0.149 0.000 0.722 132 K HN 0.087 nan 8.250 nan 0.000 0.443 133 L N 1.294 122.606 121.223 0.148 0.000 2.191 133 L HA -0.227 4.114 4.340 0.001 0.000 0.212 133 L C 2.389 179.329 176.870 0.116 0.000 1.103 133 L CA 1.227 56.143 54.840 0.127 0.000 0.769 133 L CB -0.369 41.726 42.059 0.060 0.000 0.908 133 L HN 0.291 nan 8.230 nan 0.000 0.438 134 Q N -1.158 118.712 119.800 0.117 0.000 2.123 134 Q HA -0.231 4.109 4.340 0.001 0.000 0.199 134 Q C 2.076 178.161 176.000 0.141 0.000 0.966 134 Q CA 1.571 57.437 55.803 0.105 0.000 0.845 134 Q CB -0.215 28.576 28.738 0.087 0.000 0.907 134 Q HN 0.508 nan 8.270 nan 0.000 0.439 135 Y N 0.994 121.338 120.300 0.074 0.000 2.242 135 Y HA -0.180 4.370 4.550 0.000 0.000 0.291 135 Y C 2.010 177.963 175.900 0.088 0.000 1.137 135 Y CA 0.918 59.061 58.100 0.072 0.000 1.181 135 Y CB -0.038 38.465 38.460 0.073 0.000 0.989 135 Y HN -0.186 nan 8.280 nan 0.000 0.527 136 V N 0.858 120.840 119.914 0.113 0.000 2.427 136 V HA -0.280 3.841 4.120 0.001 0.000 0.248 136 V C 2.174 178.210 176.094 -0.098 0.000 1.051 136 V CA 2.050 64.350 62.300 -0.000 0.000 1.048 136 V CB -0.938 30.946 31.823 0.102 0.000 0.666 136 V HN 0.467 nan 8.190 nan 0.000 0.456 137 N N 0.321 119.016 118.700 -0.009 0.000 2.104 137 N HA -0.199 4.541 4.740 0.001 0.000 0.190 137 N C 1.848 177.376 175.510 0.030 0.000 1.024 137 N CA 1.539 54.612 53.050 0.039 0.000 0.853 137 N CB -0.095 38.436 38.487 0.074 0.000 1.008 137 N HN 0.376 nan 8.380 nan 0.000 0.424 138 E N -0.170 120.004 120.200 -0.043 0.000 2.152 138 E HA -0.005 4.345 4.350 0.001 0.000 0.192 138 E C 1.779 178.259 176.600 -0.200 0.000 0.983 138 E CA 0.820 57.163 56.400 -0.094 0.000 0.818 138 E CB -0.380 29.274 29.700 -0.077 0.000 0.758 138 E HN 0.497 nan 8.360 nan 0.000 0.467 139 A N 0.616 123.263 122.820 -0.289 0.000 2.070 139 A HA -0.078 4.242 4.320 0.001 0.000 0.220 139 A C 1.998 179.435 177.584 -0.246 0.000 1.159 139 A CA 0.756 52.630 52.037 -0.271 0.000 0.656 139 A CB -0.306 18.538 19.000 -0.260 0.000 0.800 139 A HN 0.167 nan 8.150 nan 0.000 0.453 140 L N -0.440 120.633 121.223 -0.249 0.000 2.741 140 L HA 0.063 4.403 4.340 0.001 0.000 0.237 140 L C 2.078 178.753 176.870 -0.326 0.000 1.178 140 L CA 0.339 55.043 54.840 -0.226 0.000 0.973 140 L CB 0.041 42.007 42.059 -0.155 0.000 1.255 140 L HN 0.551 nan 8.230 nan 0.000 0.498 141 K N -1.214 118.904 120.400 -0.470 0.000 2.211 141 K HA -0.142 4.178 4.320 0.001 0.000 0.203 141 K C 0.606 176.908 176.600 -0.497 0.000 1.050 141 K CA 1.255 57.033 56.287 -0.847 0.000 0.945 141 K CB -0.001 32.142 32.500 -0.595 0.000 0.732 141 K HN 0.101 nan 8.250 nan 0.000 0.451 142 D N 1.964 122.215 120.400 -0.249 0.000 2.338 142 D HA -0.026 4.615 4.640 0.001 0.000 0.239 142 D C -0.469 175.725 176.300 -0.178 0.000 1.095 142 D CA 0.428 54.351 54.000 -0.130 0.000 0.888 142 D CB -0.010 40.788 40.800 -0.003 0.000 0.899 142 D HN 0.211 nan 8.370 nan 0.000 0.525 143 E N -0.027 120.037 120.200 -0.227 0.000 2.210 143 E HA -0.244 4.106 4.350 0.001 0.000 0.201 143 E C -0.029 176.319 176.600 -0.420 0.000 1.339 143 E CA 0.814 57.067 56.400 -0.245 0.000 0.699 143 E CB -1.429 28.157 29.700 -0.189 0.000 1.126 143 E HN 0.612 nan 8.360 nan 0.000 0.355 144 H N -2.064 116.899 119.070 -0.178 0.000 4.439 144 H HA 0.572 5.129 4.556 0.001 0.000 0.333 144 H C 0.056 175.177 175.328 -0.345 0.000 1.354 144 H CA -0.315 55.574 56.048 -0.265 0.000 0.910 144 H CB 0.567 30.278 29.762 -0.085 0.000 1.131 144 H HN 0.133 nan 8.280 nan 0.000 0.641 145 W N 0.269 121.713 121.300 0.240 0.000 2.576 145 W HA 0.252 4.913 4.660 0.001 0.000 0.360 145 W C 0.940 177.442 176.519 -0.028 0.000 1.109 145 W CA -0.630 56.818 57.345 0.172 0.000 1.237 145 W CB 0.895 30.449 29.460 0.157 0.000 1.369 145 W HN 0.381 nan 8.180 nan 0.000 0.609 146 I N 1.378 122.002 120.570 0.090 0.000 2.236 146 I HA -0.311 3.860 4.170 0.001 0.000 0.249 146 I C 1.364 177.262 176.117 -0.364 0.000 1.102 146 I CA 1.795 62.858 61.300 -0.394 0.000 1.365 146 I CB -0.324 37.269 38.000 -0.678 0.000 1.051 146 I HN 0.439 nan 8.210 nan 0.000 0.420 147 C N 0.968 120.202 119.300 -0.109 0.000 2.688 147 C HA 0.694 5.154 4.460 0.001 0.000 0.297 147 C C 1.286 176.296 174.990 0.032 0.000 1.308 147 C CA 0.182 59.191 59.018 -0.016 0.000 1.726 147 C CB -1.679 26.071 27.740 0.016 0.000 1.982 147 C HN 0.852 nan 8.230 nan 0.000 0.604 148 G N 0.903 109.736 108.800 0.055 0.000 2.715 148 G HA2 -0.183 3.777 3.960 0.001 0.000 0.221 148 G HA3 -0.183 3.777 3.960 0.001 0.000 0.221 148 G C 0.639 175.544 174.900 0.009 0.000 1.204 148 G CA 0.145 45.258 45.100 0.023 0.000 1.063 148 G HN 0.102 nan 8.290 nan 0.000 0.586 149 Q N 0.623 120.349 119.800 -0.124 0.000 2.079 149 Q HA 0.020 4.361 4.340 0.001 0.000 0.200 149 Q C 1.759 177.864 176.000 0.176 0.000 0.974 149 Q CA 1.463 57.173 55.803 -0.155 0.000 0.840 149 Q CB 0.018 28.659 28.738 -0.162 0.000 0.898 149 Q HN 0.575 nan 8.270 nan 0.000 0.430 150 R N -0.149 120.431 120.500 0.134 0.000 2.532 150 R HA 0.244 4.584 4.340 0.001 0.000 0.295 150 R C -0.920 175.332 176.300 -0.080 0.000 0.968 150 R CA -0.590 55.558 56.100 0.079 0.000 0.916 150 R CB 0.689 30.993 30.300 0.007 0.000 1.124 150 R HN -0.073 nan 8.270 nan 0.000 0.463 151 F N 3.541 123.155 119.950 -0.560 0.000 2.538 151 F HA 0.210 4.737 4.527 0.000 0.000 0.371 151 F C -0.135 175.427 175.800 -0.396 0.000 1.087 151 F CA 0.725 58.187 58.000 -0.897 0.000 1.250 151 F CB 0.668 39.005 39.000 -1.104 0.000 1.110 151 F HN 0.639 nan 8.300 nan 0.000 0.570 152 T N 3.318 117.268 114.554 -1.007 0.000 2.804 152 T HA 0.365 4.715 4.350 0.001 0.000 0.290 152 T C 1.260 175.465 174.700 -0.825 0.000 1.099 152 T CA -0.277 61.430 62.100 -0.655 0.000 1.011 152 T CB 0.833 69.521 68.868 -0.300 0.000 1.291 152 T HN 0.649 nan 8.240 nan 0.000 0.523 153 I N -0.659 119.672 120.570 -0.398 0.000 2.567 153 I HA 0.128 4.299 4.170 0.001 0.000 0.257 153 I C 2.546 178.591 176.117 -0.120 0.000 1.184 153 I CA 1.156 62.312 61.300 -0.239 0.000 1.451 153 I CB -0.923 37.018 38.000 -0.098 0.000 1.089 153 I HN 0.663 nan 8.210 nan 0.000 0.441 154 A N 1.673 124.438 122.820 -0.092 0.000 1.930 154 A HA -0.181 4.140 4.320 0.001 0.000 0.217 154 A C 2.011 179.616 177.584 0.036 0.000 1.175 154 A CA 1.869 53.939 52.037 0.055 0.000 0.627 154 A CB -0.590 18.455 19.000 0.075 0.000 0.815 154 A HN 0.478 nan 8.150 nan 0.000 0.443 155 D N 0.289 120.629 120.400 -0.099 0.000 2.117 155 D HA -0.091 4.549 4.640 0.001 0.000 0.197 155 D C 2.266 178.756 176.300 0.318 0.000 0.987 155 D CA 1.489 55.585 54.000 0.159 0.000 0.829 155 D CB -0.350 40.450 40.800 0.001 0.000 0.961 155 D HN 0.434 nan 8.370 nan 0.000 0.460 156 A N 0.588 123.468 122.820 0.099 0.000 1.908 156 A HA -0.229 4.091 4.320 0.001 0.000 0.218 156 A C 2.153 179.945 177.584 0.347 0.000 1.181 156 A CA 1.136 53.326 52.037 0.255 0.000 0.627 156 A CB -0.834 18.256 19.000 0.150 0.000 0.818 156 A HN 0.245 nan 8.150 nan 0.000 0.445 157 Y N -0.179 120.190 120.300 0.115 0.000 2.286 157 Y HA 0.016 4.566 4.550 0.001 0.000 0.293 157 Y C 2.008 177.952 175.900 0.073 0.000 1.124 157 Y CA 0.657 58.804 58.100 0.077 0.000 1.178 157 Y CB -0.483 38.022 38.460 0.075 0.000 1.010 157 Y HN 0.238 nan 8.280 nan 0.000 0.536 158 L N -0.977 120.378 121.223 0.220 0.000 2.046 158 L HA -0.252 4.089 4.340 0.001 0.000 0.208 158 L C 2.410 179.411 176.870 0.218 0.000 1.077 158 L CA 1.873 56.762 54.840 0.082 0.000 0.747 158 L CB -0.785 41.233 42.059 -0.069 0.000 0.896 158 L HN 0.267 nan 8.230 nan 0.000 0.432 159 F N 0.804 120.952 119.950 0.330 0.000 2.095 159 F HA -0.251 4.277 4.527 0.000 0.000 0.298 159 F C 2.377 178.224 175.800 0.078 0.000 1.104 159 F CA 2.219 60.420 58.000 0.334 0.000 1.232 159 F CB -0.638 38.530 39.000 0.280 0.000 0.987 159 F HN -0.006 nan 8.300 nan 0.000 0.475 160 T N 0.225 114.737 114.554 -0.070 0.000 2.635 160 T HA -0.196 4.154 4.350 0.001 0.000 0.267 160 T C 2.148 176.390 174.700 -0.762 0.000 1.040 160 T CA 1.967 63.871 62.100 -0.325 0.000 1.156 160 T CB -0.774 68.056 68.868 -0.064 0.000 0.863 160 T HN 0.162 nan 8.240 nan 0.000 0.430 161 V N 0.960 120.433 119.914 -0.735 0.000 2.548 161 V HA -0.039 4.081 4.120 0.001 0.000 0.249 161 V C 2.351 178.017 176.094 -0.714 0.000 1.055 161 V CA 0.988 62.624 62.300 -1.107 0.000 1.065 161 V CB -0.510 30.899 31.823 -0.689 0.000 0.681 161 V HN 0.299 nan 8.190 nan 0.000 0.462 162 L N -0.187 120.850 121.223 -0.310 0.000 2.201 162 L HA -0.052 4.288 4.340 0.001 0.000 0.212 162 L C 2.485 179.371 176.870 0.028 0.000 1.105 162 L CA 1.609 56.434 54.840 -0.025 0.000 0.775 162 L CB -0.961 41.199 42.059 0.167 0.000 0.913 162 L HN 0.250 nan 8.230 nan 0.000 0.440 163 R N -1.750 118.604 120.500 -0.243 0.000 2.105 163 R HA -0.219 4.121 4.340 0.001 0.000 0.239 163 R C 1.985 178.369 176.300 0.140 0.000 1.135 163 R CA 1.556 57.582 56.100 -0.124 0.000 0.967 163 R CB -0.341 29.776 30.300 -0.305 0.000 0.861 163 R HN 0.377 nan 8.270 nan 0.000 0.442 164 W N 0.091 121.320 121.300 -0.118 0.000 2.436 164 W HA 0.119 4.779 4.660 0.000 0.000 0.284 164 W C 2.283 178.875 176.519 0.121 0.000 1.225 164 W CA 0.173 57.452 57.345 -0.110 0.000 1.271 164 W CB -0.959 28.208 29.460 -0.489 0.000 1.114 164 W HN 0.146 nan 8.180 nan 0.000 0.559 165 A N -0.482 122.562 122.820 0.373 0.000 1.933 165 A HA -0.199 4.121 4.320 0.001 0.000 0.218 165 A C 1.785 179.482 177.584 0.189 0.000 1.175 165 A CA 1.470 53.762 52.037 0.424 0.000 0.628 165 A CB -1.142 17.999 19.000 0.234 0.000 0.814 165 A HN 0.307 nan 8.150 nan 0.000 0.444 166 Y N -0.437 119.976 120.300 0.188 0.000 2.243 166 Y HA 0.058 4.608 4.550 0.000 0.000 0.293 166 Y C 2.918 178.902 175.900 0.140 0.000 1.124 166 Y CA 0.782 58.963 58.100 0.135 0.000 1.159 166 Y CB -0.487 38.025 38.460 0.087 0.000 1.008 166 Y HN 0.308 nan 8.280 nan 0.000 0.527 167 A N -0.436 122.580 122.820 0.327 0.000 1.892 167 A HA -0.188 4.133 4.320 0.001 0.000 0.218 167 A C 2.301 180.009 177.584 0.207 0.000 1.188 167 A CA 2.144 54.314 52.037 0.222 0.000 0.631 167 A CB -1.238 17.874 19.000 0.188 0.000 0.822 167 A HN 0.265 nan 8.150 nan 0.000 0.447 168 V N -1.212 118.873 119.914 0.285 0.000 3.217 168 V HA -0.068 4.053 4.120 0.001 0.000 0.264 168 V C 0.592 176.792 176.094 0.177 0.000 1.135 168 V CA 1.531 63.994 62.300 0.271 0.000 1.142 168 V CB -0.844 31.242 31.823 0.437 0.000 0.754 168 V HN 0.695 nan 8.190 nan 0.000 0.484 169 K N -0.575 119.920 120.400 0.159 0.000 3.161 169 K HA -0.161 4.159 4.320 0.001 0.000 0.270 169 K C -0.174 176.459 176.600 0.055 0.000 1.115 169 K CA 0.413 56.759 56.287 0.099 0.000 0.789 169 K CB -2.107 30.444 32.500 0.086 0.000 1.256 169 K HN 0.378 nan 8.250 nan 0.000 0.492 170 L N 0.065 121.314 121.223 0.044 0.000 2.476 170 L HA 0.086 4.426 4.340 0.001 0.000 0.264 170 L C 1.067 177.915 176.870 -0.037 0.000 1.224 170 L CA -0.352 54.486 54.840 -0.003 0.000 0.821 170 L CB 0.234 42.285 42.059 -0.012 0.000 1.101 170 L HN 0.236 nan 8.230 nan 0.000 0.488 171 N N 1.629 120.307 118.700 -0.037 0.000 2.402 171 N HA 0.163 4.903 4.740 0.001 0.000 0.252 171 N C -0.101 175.375 175.510 -0.057 0.000 1.118 171 N CA 0.146 53.175 53.050 -0.035 0.000 0.945 171 N CB 0.310 38.785 38.487 -0.021 0.000 1.147 171 N HN 0.461 nan 8.380 nan 0.000 0.495 172 L N 1.457 122.631 121.223 -0.082 0.000 2.965 172 L HA 0.325 4.665 4.340 0.001 0.000 0.254 172 L C 0.266 177.115 176.870 -0.035 0.000 1.220 172 L CA -0.191 54.588 54.840 -0.101 0.000 1.023 172 L CB 0.043 41.939 42.059 -0.272 0.000 1.355 172 L HN 0.350 nan 8.230 nan 0.000 0.545 173 E N 1.049 121.240 120.200 -0.016 0.000 2.259 173 E HA 0.342 4.692 4.350 0.001 0.000 0.281 173 E C 0.996 177.592 176.600 -0.007 0.000 1.037 173 E CA 0.619 57.019 56.400 -0.001 0.000 0.854 173 E CB 1.521 31.225 29.700 0.006 0.000 1.051 173 E HN 0.344 nan 8.360 nan 0.000 0.409 174 G N 2.951 111.744 108.800 -0.012 0.000 2.194 174 G HA2 -0.250 3.710 3.960 0.001 0.000 0.236 174 G HA3 -0.250 3.710 3.960 0.001 0.000 0.236 174 G C 0.038 174.912 174.900 -0.043 0.000 0.987 174 G CA -0.287 44.798 45.100 -0.025 0.000 0.635 174 G HN 0.369 nan 8.290 nan 0.000 0.520 175 L N 2.291 123.495 121.223 -0.031 0.000 2.422 175 L HA 0.428 4.768 4.340 0.001 0.000 0.256 175 L C 1.476 178.310 176.870 -0.061 0.000 1.202 175 L CA -0.298 54.524 54.840 -0.031 0.000 1.119 175 L CB 0.727 42.787 42.059 0.002 0.000 1.383 175 L HN 0.148 nan 8.230 nan 0.000 0.411 176 E N -0.111 119.975 120.200 -0.190 0.000 2.208 176 E HA -0.135 4.215 4.350 0.001 0.000 0.193 176 E C 1.451 177.907 176.600 -0.238 0.000 0.988 176 E CA 0.977 57.233 56.400 -0.240 0.000 0.828 176 E CB 0.061 29.567 29.700 -0.322 0.000 0.763 176 E HN 0.574 nan 8.360 nan 0.000 0.478 177 H N 0.260 119.338 119.070 0.013 0.000 2.428 177 H HA 0.099 4.655 4.556 0.001 0.000 0.296 177 H C 2.307 177.670 175.328 0.059 0.000 1.062 177 H CA 0.490 56.541 56.048 0.005 0.000 1.350 177 H CB -0.005 29.737 29.762 -0.033 0.000 1.403 177 H HN 0.139 nan 8.280 nan 0.000 0.533 178 I N 0.712 121.373 120.570 0.152 0.000 2.252 178 I HA -0.193 3.977 4.170 0.001 0.000 0.245 178 I C 2.673 178.958 176.117 0.279 0.000 1.102 178 I CA 0.860 62.280 61.300 0.200 0.000 1.385 178 I CB -0.158 37.928 38.000 0.142 0.000 1.064 178 I HN 0.152 nan 8.210 nan 0.000 0.414 179 A N 0.583 123.519 122.820 0.194 0.000 1.898 179 A HA -0.137 4.184 4.320 0.001 0.000 0.216 179 A C 2.511 180.163 177.584 0.114 0.000 1.181 179 A CA 1.709 53.853 52.037 0.179 0.000 0.620 179 A CB -0.751 18.318 19.000 0.115 0.000 0.819 179 A HN 0.422 nan 8.150 nan 0.000 0.442 180 A N -1.042 121.828 122.820 0.083 0.000 1.902 180 A HA -0.030 4.290 4.320 0.001 0.000 0.217 180 A C 2.046 179.635 177.584 0.010 0.000 1.181 180 A CA 1.571 53.622 52.037 0.023 0.000 0.623 180 A CB -0.739 18.269 19.000 0.014 0.000 0.818 180 A HN 0.717 nan 8.150 nan 0.000 0.443 181 F N 0.308 120.242 119.950 -0.026 0.000 2.095 181 F HA -0.225 4.303 4.527 0.000 0.000 0.298 181 F C 2.210 178.055 175.800 0.074 0.000 1.104 181 F CA 2.108 60.096 58.000 -0.020 0.000 1.232 181 F CB -0.211 38.814 39.000 0.041 0.000 0.987 181 F HN 0.098 nan 8.300 nan 0.000 0.475 182 M N 0.049 119.702 119.600 0.088 0.000 2.149 182 M HA -0.225 4.255 4.480 0.001 0.000 0.261 182 M C 2.229 178.499 176.300 -0.050 0.000 1.064 182 M CA 1.622 56.974 55.300 0.088 0.000 1.102 182 M CB -1.510 31.188 32.600 0.163 0.000 1.369 182 M HN 0.323 nan 8.290 nan 0.000 0.408 183 Q N 0.221 119.979 119.800 -0.070 0.000 2.079 183 Q HA -0.115 4.226 4.340 0.001 0.000 0.200 183 Q C 2.069 177.976 176.000 -0.156 0.000 0.974 183 Q CA 1.596 57.343 55.803 -0.093 0.000 0.840 183 Q CB -0.105 28.592 28.738 -0.069 0.000 0.898 183 Q HN 0.119 nan 8.270 nan 0.000 0.430 184 R N -0.728 119.632 120.500 -0.234 0.000 2.096 184 R HA 0.019 4.359 4.340 0.001 0.000 0.235 184 R C 1.915 178.103 176.300 -0.187 0.000 1.127 184 R CA 1.399 57.330 56.100 -0.282 0.000 0.968 184 R CB -0.366 29.593 30.300 -0.568 0.000 0.861 184 R HN 0.349 nan 8.270 nan 0.000 0.440 185 M N -0.709 118.688 119.600 -0.338 0.000 2.200 185 M HA 0.051 4.532 4.480 0.001 0.000 0.265 185 M C 2.076 178.100 176.300 -0.459 0.000 1.066 185 M CA 1.587 56.608 55.300 -0.464 0.000 1.127 185 M CB -1.015 31.019 32.600 -0.944 0.000 1.379 185 M HN 0.160 nan 8.290 nan 0.000 0.420 186 A N 0.122 122.766 122.820 -0.293 0.000 2.019 186 A HA -0.143 4.178 4.320 0.001 0.000 0.219 186 A C 1.841 179.335 177.584 -0.150 0.000 1.164 186 A CA 1.362 53.294 52.037 -0.175 0.000 0.644 186 A CB -0.614 18.342 19.000 -0.073 0.000 0.805 186 A HN 0.609 nan 8.150 nan 0.000 0.449 187 E N -0.398 119.718 120.200 -0.141 0.000 2.489 187 E HA 0.036 4.386 4.350 0.001 0.000 0.193 187 E C 0.013 176.542 176.600 -0.119 0.000 1.057 187 E CA -0.237 56.098 56.400 -0.108 0.000 0.866 187 E CB 0.138 29.787 29.700 -0.085 0.000 0.916 187 E HN 0.449 nan 8.360 nan 0.000 0.500 188 R N 2.149 122.547 120.500 -0.171 0.000 2.234 188 R HA 0.075 4.415 4.340 0.001 0.000 0.324 188 R C -1.592 174.591 176.300 -0.195 0.000 1.054 188 R CA -1.449 54.521 56.100 -0.216 0.000 0.912 188 R CB 0.587 30.674 30.300 -0.355 0.000 1.030 188 R HN -0.000 nan 8.270 nan 0.000 0.455 189 P HA -0.192 nan 4.420 nan 0.000 0.218 189 P C 0.354 177.578 177.300 -0.126 0.000 1.148 189 P CA 1.273 64.300 63.100 -0.121 0.000 0.822 189 P CB 0.410 32.052 31.700 -0.096 0.000 0.784 190 E N -0.011 120.093 120.200 -0.161 0.000 2.152 190 E HA -0.084 4.267 4.350 0.001 0.000 0.192 190 E C 2.132 178.635 176.600 -0.163 0.000 0.983 190 E CA 0.899 57.213 56.400 -0.143 0.000 0.818 190 E CB -1.049 28.559 29.700 -0.153 0.000 0.758 190 E HN 0.255 nan 8.360 nan 0.000 0.467 191 V N 0.254 120.039 119.914 -0.216 0.000 2.591 191 V HA -0.147 3.974 4.120 0.001 0.000 0.249 191 V C 2.004 178.012 176.094 -0.143 0.000 1.053 191 V CA 1.196 63.367 62.300 -0.215 0.000 1.068 191 V CB -0.031 31.573 31.823 -0.364 0.000 0.689 191 V HN 0.028 nan 8.190 nan 0.000 0.462 192 Q N 0.524 120.247 119.800 -0.129 0.000 2.050 192 Q HA -0.198 4.142 4.340 0.001 0.000 0.202 192 Q C 2.115 178.080 176.000 -0.059 0.000 0.980 192 Q CA 2.256 58.013 55.803 -0.077 0.000 0.840 192 Q CB -0.602 28.092 28.738 -0.074 0.000 0.898 192 Q HN 0.721 nan 8.270 nan 0.000 0.424 193 D N 0.348 120.707 120.400 -0.068 0.000 2.144 193 D HA -0.109 4.531 4.640 0.001 0.000 0.199 193 D C 1.722 177.991 176.300 -0.052 0.000 0.984 193 D CA 1.335 55.310 54.000 -0.042 0.000 0.834 193 D CB -0.116 40.666 40.800 -0.029 0.000 0.955 193 D HN 0.238 nan 8.370 nan 0.000 0.465 194 A N 0.771 123.499 122.820 -0.155 0.000 1.873 194 A HA -0.098 4.222 4.320 0.001 0.000 0.215 194 A C 2.412 179.901 177.584 -0.158 0.000 1.186 194 A CA 0.813 52.611 52.037 -0.400 0.000 0.616 194 A CB -0.778 17.850 19.000 -0.622 0.000 0.823 194 A HN 0.185 nan 8.150 nan 0.000 0.442 195 L N -0.669 120.523 121.223 -0.051 0.000 2.046 195 L HA -0.175 4.165 4.340 0.001 0.000 0.208 195 L C 2.927 179.827 176.870 0.051 0.000 1.077 195 L CA 1.545 56.407 54.840 0.038 0.000 0.747 195 L CB -0.511 41.586 42.059 0.063 0.000 0.896 195 L HN 0.507 nan 8.230 nan 0.000 0.432 196 S N -0.217 115.499 115.700 0.028 0.000 2.356 196 S HA -0.185 4.285 4.470 0.001 0.000 0.223 196 S C 2.131 176.767 174.600 0.059 0.000 1.032 196 S CA 1.309 59.529 58.200 0.034 0.000 1.005 196 S CB -0.129 63.078 63.200 0.012 0.000 0.867 196 S HN 0.435 nan 8.310 nan 0.000 0.449 197 A N 0.912 123.780 122.820 0.080 0.000 1.972 197 A HA -0.036 4.285 4.320 0.001 0.000 0.219 197 A C 1.910 179.578 177.584 0.139 0.000 1.169 197 A CA 1.416 53.517 52.037 0.107 0.000 0.635 197 A CB -0.507 18.594 19.000 0.167 0.000 0.810 197 A HN 0.712 nan 8.150 nan 0.000 0.446 198 E N -1.405 118.907 120.200 0.186 0.000 2.481 198 E HA 0.194 4.545 4.350 0.001 0.000 0.195 198 E C 1.014 177.728 176.600 0.191 0.000 1.047 198 E CA 0.295 56.849 56.400 0.257 0.000 0.867 198 E CB -0.125 29.759 29.700 0.308 0.000 0.858 198 E HN 0.743 nan 8.360 nan 0.000 0.513 199 G N 1.637 110.511 108.800 0.123 0.000 2.160 199 G HA2 -0.273 3.688 3.960 0.001 0.000 0.244 199 G HA3 -0.273 3.688 3.960 0.001 0.000 0.244 199 G C 0.074 175.018 174.900 0.073 0.000 1.022 199 G CA 0.193 45.344 45.100 0.085 0.000 0.741 199 G HN 0.117 nan 8.290 nan 0.000 0.508 200 L N -1.529 119.741 121.223 0.080 0.000 2.335 200 L HA 0.822 5.163 4.340 0.001 0.000 0.268 200 L C 0.657 177.557 176.870 0.050 0.000 1.016 200 L CA -1.177 53.703 54.840 0.068 0.000 0.805 200 L CB 1.350 43.461 42.059 0.087 0.000 1.311 200 L HN 0.086 nan 8.230 nan 0.000 0.456 201 K N 0.000 120.425 120.400 0.042 0.000 2.780 201 K HA 0.000 4.320 4.320 0.001 0.000 0.191 201 K CA 0.000 56.305 56.287 0.030 0.000 0.838 201 K CB 0.000 32.511 32.500 0.019 0.000 1.064 201 K HN 0.000 nan 8.250 nan 0.000 0.543