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 2prq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPPITQQATV TAWLPQVDAS QITGTISSLE SFTNRFYTTT SGAQASDWIA DATA SEQUENCE SEWQALSASL PNASVKQVSH SGYNQKSVVM TITGSEAPDE WIVIGGHLDS DATA SEQUENCE TIGSHTNEQS VAPGADDDAS GIAAVTEVIR VLSENNFQPK RSIAFMAYAA DATA SEQUENCE EEVGLRGSQD LANQYKSEGK NVVSALQLDM TNYKGSAQDV VFITDYTDSN DATA SEQUENCE FTQYLTQLMD EYLPSLTYGF DTcGYAcSDH ASWHNAGYPA AMPFESKFND DATA SEQUENCE YNPRIHTTQD TLANSDPTGS HAKKFTQLGL AYAIEMGSAT G 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 0.000 176.202 176.300 -0.164 0.000 1.140 1 M CA 0.000 55.193 55.300 -0.179 0.000 0.988 1 M CB 0.000 32.290 32.600 -0.517 0.000 1.302 2 P HA 0.154 nan 4.420 nan 0.000 0.266 2 P C -2.488 174.830 177.300 0.030 0.000 1.186 2 P CA -0.198 62.836 63.100 -0.111 0.000 0.767 2 P CB -0.412 31.203 31.700 -0.141 0.000 0.820 3 P HA 0.187 nan 4.420 nan 0.000 0.279 3 P C -0.284 177.088 177.300 0.120 0.000 1.239 3 P CA -0.138 63.015 63.100 0.089 0.000 0.789 3 P CB 0.724 32.450 31.700 0.044 0.000 0.933 4 I N 3.122 123.770 120.570 0.130 0.000 2.576 4 I HA -0.048 4.124 4.170 0.002 0.000 0.288 4 I C 1.469 177.635 176.117 0.081 0.000 1.126 4 I CA 0.658 62.031 61.300 0.123 0.000 1.362 4 I CB -0.113 37.898 38.000 0.020 0.000 1.419 4 I HN 0.494 nan 8.210 nan 0.000 0.533 5 T N 1.046 115.657 114.554 0.094 0.000 2.975 5 T HA 0.093 4.445 4.350 0.002 0.000 0.261 5 T C 0.821 175.551 174.700 0.050 0.000 0.984 5 T CA -0.282 61.852 62.100 0.056 0.000 0.911 5 T CB 0.353 69.240 68.868 0.031 0.000 1.127 5 T HN 0.416 nan 8.240 nan 0.000 0.514 6 Q N 1.638 121.480 119.800 0.071 0.000 2.823 6 Q HA 0.373 4.714 4.340 0.002 0.000 0.370 6 Q C 0.588 176.607 176.000 0.032 0.000 1.110 6 Q CA -0.047 55.755 55.803 -0.002 0.000 0.990 6 Q CB 0.918 29.603 28.738 -0.089 0.000 1.383 6 Q HN 0.453 nan 8.270 nan 0.000 0.430 7 Q N 1.077 120.946 119.800 0.115 0.000 2.020 7 Q HA -0.089 4.252 4.340 0.002 0.000 0.202 7 Q C 2.035 178.069 176.000 0.056 0.000 0.982 7 Q CA 2.042 57.961 55.803 0.192 0.000 0.838 7 Q CB -0.361 28.456 28.738 0.132 0.000 0.899 7 Q HN 0.581 nan 8.270 nan 0.000 0.423 8 A N -0.166 122.653 122.820 -0.002 0.000 1.978 8 A HA -0.215 4.106 4.320 0.002 0.000 0.220 8 A C 2.151 179.669 177.584 -0.110 0.000 1.170 8 A CA 2.031 54.051 52.037 -0.029 0.000 0.636 8 A CB -0.890 18.098 19.000 -0.021 0.000 0.810 8 A HN 0.413 nan 8.150 nan 0.000 0.448 9 T N -0.448 113.963 114.554 -0.237 0.000 2.684 9 T HA -0.076 4.275 4.350 0.002 0.000 0.253 9 T C 1.909 176.231 174.700 -0.631 0.000 1.057 9 T CA 1.540 63.300 62.100 -0.566 0.000 1.162 9 T CB -0.695 67.743 68.868 -0.717 0.000 0.868 9 T HN 0.130 nan 8.240 nan 0.000 0.409 10 V N 2.659 122.246 119.914 -0.545 0.000 2.380 10 V HA -0.204 3.917 4.120 0.002 0.000 0.251 10 V C 2.877 178.764 176.094 -0.344 0.000 1.063 10 V CA 2.222 64.183 62.300 -0.564 0.000 1.055 10 V CB -1.586 29.587 31.823 -1.084 0.000 0.657 10 V HN 0.790 nan 8.190 nan 0.000 0.455 11 T N -2.441 112.008 114.554 -0.175 0.000 3.113 11 T HA 0.227 4.578 4.350 0.002 0.000 0.256 11 T C 1.530 176.248 174.700 0.030 0.000 1.131 11 T CA 0.973 63.068 62.100 -0.008 0.000 1.074 11 T CB 0.163 69.083 68.868 0.086 0.000 0.944 11 T HN 0.470 nan 8.240 nan 0.000 0.516 12 A N -0.254 122.590 122.820 0.040 0.000 2.035 12 A HA 0.384 4.705 4.320 0.002 0.000 0.208 12 A C 1.778 179.559 177.584 0.327 0.000 1.206 12 A CA -0.166 51.970 52.037 0.165 0.000 0.773 12 A CB -0.521 18.596 19.000 0.195 0.000 0.878 12 A HN 0.553 nan 8.150 nan 0.000 0.469 13 W N -0.728 120.527 121.300 -0.074 0.000 2.574 13 W HA 0.213 4.874 4.660 0.001 0.000 0.282 13 W C 1.679 178.142 176.519 -0.094 0.000 1.197 13 W CA -0.023 57.270 57.345 -0.087 0.000 1.376 13 W CB -1.198 28.191 29.460 -0.119 0.000 1.091 13 W HN 0.249 nan 8.180 nan 0.000 0.569 14 L N 0.977 122.265 121.223 0.110 0.000 2.089 14 L HA -0.195 4.146 4.340 0.002 0.000 0.213 14 L C -0.600 176.295 176.870 0.040 0.000 1.079 14 L CA 2.263 57.119 54.840 0.026 0.000 0.758 14 L CB -1.892 40.144 42.059 -0.038 0.000 0.891 14 L HN -0.167 nan 8.230 nan 0.000 0.433 15 P HA -0.195 nan 4.420 nan 0.000 0.218 15 P C 0.932 178.248 177.300 0.027 0.000 1.148 15 P CA 1.237 64.362 63.100 0.042 0.000 0.822 15 P CB -0.172 31.559 31.700 0.052 0.000 0.784 16 Q N -1.161 118.653 119.800 0.023 0.000 2.444 16 Q HA 0.084 4.425 4.340 0.002 0.000 0.206 16 Q C 0.045 176.035 176.000 -0.016 0.000 0.948 16 Q CA 0.170 55.965 55.803 -0.013 0.000 0.946 16 Q CB -0.384 28.318 28.738 -0.059 0.000 1.027 16 Q HN 0.020 nan 8.270 nan 0.000 0.513 17 V N 3.035 122.951 119.914 0.002 0.000 2.450 17 V HA -0.005 4.117 4.120 0.002 0.000 0.281 17 V C -0.019 176.081 176.094 0.009 0.000 1.019 17 V CA 0.273 62.576 62.300 0.005 0.000 1.062 17 V CB 0.690 32.523 31.823 0.016 0.000 0.979 17 V HN 0.257 nan 8.190 nan 0.000 0.477 18 D N 4.435 124.840 120.400 0.008 0.000 2.349 18 D HA 0.453 5.095 4.640 0.002 0.000 0.232 18 D C 0.781 177.097 176.300 0.027 0.000 1.071 18 D CA -0.055 53.954 54.000 0.014 0.000 0.832 18 D CB 2.129 42.932 40.800 0.006 0.000 1.086 18 D HN 0.489 nan 8.370 nan 0.000 0.504 19 A N 3.109 125.948 122.820 0.032 0.000 1.940 19 A HA -0.150 4.171 4.320 0.002 0.000 0.219 19 A C 2.152 179.762 177.584 0.043 0.000 1.176 19 A CA 1.421 53.482 52.037 0.041 0.000 0.631 19 A CB -0.209 18.815 19.000 0.041 0.000 0.814 19 A HN 0.554 nan 8.150 nan 0.000 0.446 20 S N -0.775 114.947 115.700 0.036 0.000 2.419 20 S HA -0.131 4.341 4.470 0.002 0.000 0.233 20 S C 2.168 176.797 174.600 0.048 0.000 1.016 20 S CA 1.158 59.381 58.200 0.038 0.000 0.974 20 S CB -0.235 62.983 63.200 0.030 0.000 0.786 20 S HN 0.575 nan 8.310 nan 0.000 0.492 21 Q N 0.917 120.745 119.800 0.046 0.000 2.046 21 Q HA 0.042 4.383 4.340 0.002 0.000 0.200 21 Q C 2.192 178.241 176.000 0.082 0.000 0.975 21 Q CA 1.095 56.932 55.803 0.058 0.000 0.836 21 Q CB -0.572 28.189 28.738 0.039 0.000 0.896 21 Q HN 0.547 nan 8.270 nan 0.000 0.428 22 I N 0.973 121.588 120.570 0.074 0.000 2.127 22 I HA -0.302 3.869 4.170 0.002 0.000 0.241 22 I C 2.407 178.578 176.117 0.089 0.000 1.075 22 I CA 1.899 63.251 61.300 0.087 0.000 1.334 22 I CB -0.747 37.298 38.000 0.075 0.000 1.040 22 I HN 0.285 nan 8.210 nan 0.000 0.405 23 T N -1.478 113.120 114.554 0.073 0.000 2.951 23 T HA -0.026 4.325 4.350 0.002 0.000 0.268 23 T C 1.966 176.708 174.700 0.070 0.000 1.073 23 T CA 0.923 63.062 62.100 0.064 0.000 1.134 23 T CB -0.943 67.955 68.868 0.051 0.000 0.884 23 T HN 0.443 nan 8.240 nan 0.000 0.479 24 G N 1.285 110.134 108.800 0.082 0.000 2.422 24 G HA2 -0.145 3.816 3.960 0.002 0.000 0.218 24 G HA3 -0.145 3.816 3.960 0.002 0.000 0.218 24 G C 1.660 176.646 174.900 0.144 0.000 1.146 24 G CA 1.289 46.447 45.100 0.098 0.000 0.769 24 G HN 0.527 nan 8.290 nan 0.000 0.547 25 T N 1.245 115.908 114.554 0.181 0.000 2.770 25 T HA 0.022 4.373 4.350 0.002 0.000 0.263 25 T C 2.406 177.198 174.700 0.154 0.000 1.039 25 T CA 0.779 63.045 62.100 0.276 0.000 1.142 25 T CB -0.124 68.922 68.868 0.297 0.000 0.868 25 T HN 0.225 nan 8.240 nan 0.000 0.435 26 I N 2.112 122.745 120.570 0.105 0.000 2.127 26 I HA -0.230 3.942 4.170 0.002 0.000 0.241 26 I C 2.859 178.985 176.117 0.016 0.000 1.075 26 I CA 1.633 62.967 61.300 0.056 0.000 1.334 26 I CB -0.594 37.437 38.000 0.052 0.000 1.040 26 I HN 0.335 nan 8.210 nan 0.000 0.405 27 S N -0.225 115.486 115.700 0.018 0.000 2.419 27 S HA -0.159 4.313 4.470 0.002 0.000 0.235 27 S C 2.011 176.571 174.600 -0.067 0.000 1.019 27 S CA 1.602 59.795 58.200 -0.011 0.000 0.982 27 S CB -0.466 62.736 63.200 0.004 0.000 0.789 27 S HN 0.347 nan 8.310 nan 0.000 0.490 28 S N 1.769 117.414 115.700 -0.093 0.000 2.377 28 S HA 0.249 4.720 4.470 0.002 0.000 0.223 28 S C 1.781 176.132 174.600 -0.415 0.000 1.030 28 S CA 0.864 58.898 58.200 -0.276 0.000 0.970 28 S CB -0.472 62.567 63.200 -0.268 0.000 0.830 28 S HN 0.433 nan 8.310 nan 0.000 0.473 29 L N 1.641 122.696 121.223 -0.280 0.000 2.083 29 L HA -0.149 4.193 4.340 0.002 0.000 0.209 29 L C 2.571 179.465 176.870 0.040 0.000 1.083 29 L CA 1.454 56.234 54.840 -0.100 0.000 0.752 29 L CB -0.607 41.430 42.059 -0.035 0.000 0.899 29 L HN 0.506 nan 8.230 nan 0.000 0.433 30 E N -0.416 119.774 120.200 -0.018 0.000 2.427 30 E HA -0.128 4.223 4.350 0.002 0.000 0.196 30 E C 1.881 178.466 176.600 -0.024 0.000 1.028 30 E CA 0.939 57.343 56.400 0.007 0.000 0.864 30 E CB -0.137 29.564 29.700 0.001 0.000 0.813 30 E HN 0.436 nan 8.360 nan 0.000 0.514 31 S N 0.074 115.704 115.700 -0.117 0.000 2.515 31 S HA -0.012 4.459 4.470 0.002 0.000 0.231 31 S C 0.301 174.765 174.600 -0.228 0.000 0.987 31 S CA -0.325 57.762 58.200 -0.189 0.000 0.936 31 S CB -0.499 62.532 63.200 -0.282 0.000 0.766 31 S HN 0.156 nan 8.310 nan 0.000 0.528 32 F N 3.166 123.026 119.950 -0.149 0.000 2.467 32 F HA 0.298 4.826 4.527 0.002 0.000 0.362 32 F C 1.952 177.718 175.800 -0.057 0.000 1.090 32 F CA -0.159 57.774 58.000 -0.111 0.000 1.202 32 F CB 0.509 39.435 39.000 -0.124 0.000 1.113 32 F HN 0.011 nan 8.300 nan 0.000 0.541 33 T N 2.232 116.865 114.554 0.132 0.000 2.624 33 T HA -0.260 4.091 4.350 0.002 0.000 0.266 33 T C 0.263 175.022 174.700 0.098 0.000 1.050 33 T CA 2.252 64.401 62.100 0.082 0.000 1.163 33 T CB -0.560 68.349 68.868 0.069 0.000 0.861 33 T HN 0.767 nan 8.240 nan 0.000 0.443 34 N N -1.017 117.764 118.700 0.134 0.000 3.046 34 N HA 0.391 5.133 4.740 0.002 0.000 0.243 34 N C -1.103 174.472 175.510 0.108 0.000 1.452 34 N CA -1.057 52.061 53.050 0.113 0.000 0.882 34 N CB 1.055 39.595 38.487 0.089 0.000 1.425 34 N HN -0.048 nan 8.380 nan 0.000 0.517 35 R N -0.571 119.986 120.500 0.095 0.000 2.690 35 R HA 0.283 4.624 4.340 0.002 0.000 0.419 35 R C -0.766 175.600 176.300 0.111 0.000 1.090 35 R CA -0.540 55.573 56.100 0.021 0.000 1.064 35 R CB -0.083 30.183 30.300 -0.058 0.000 1.391 35 R HN 0.384 nan 8.270 nan 0.000 0.586 36 F N 1.769 121.725 119.950 0.010 0.000 2.595 36 F HA -0.149 4.379 4.527 0.002 0.000 0.359 36 F C 1.566 177.432 175.800 0.111 0.000 1.147 36 F CA -0.471 57.563 58.000 0.056 0.000 1.341 36 F CB 0.509 39.536 39.000 0.045 0.000 1.104 36 F HN 0.214 nan 8.300 nan 0.000 0.603 37 Y N 1.067 120.964 120.300 -0.672 0.000 2.333 37 Y HA -0.071 4.481 4.550 0.002 0.000 0.290 37 Y C 1.630 177.423 175.900 -0.178 0.000 1.144 37 Y CA 1.392 59.214 58.100 -0.464 0.000 1.228 37 Y CB -2.055 35.911 38.460 -0.822 0.000 0.985 37 Y HN 0.487 nan 8.280 nan 0.000 0.542 38 T N -1.927 112.332 114.554 -0.491 0.000 3.129 38 T HA 0.264 4.616 4.350 0.002 0.000 0.267 38 T C 0.461 175.153 174.700 -0.013 0.000 1.018 38 T CA 0.073 61.976 62.100 -0.329 0.000 0.903 38 T CB -0.897 67.675 68.868 -0.493 0.000 1.067 38 T HN 0.480 nan 8.240 nan 0.000 0.549 39 T N -0.926 113.685 114.554 0.095 0.000 2.943 39 T HA 0.433 4.784 4.350 0.002 0.000 0.284 39 T C 1.635 176.375 174.700 0.066 0.000 1.015 39 T CA 0.085 62.244 62.100 0.099 0.000 1.042 39 T CB 1.624 70.578 68.868 0.143 0.000 1.055 39 T HN 0.177 nan 8.240 nan 0.000 0.500 40 T N -0.418 114.173 114.554 0.062 0.000 2.737 40 T HA -0.168 4.183 4.350 0.002 0.000 0.265 40 T C 2.230 176.979 174.700 0.082 0.000 1.038 40 T CA 1.574 63.712 62.100 0.063 0.000 1.144 40 T CB -1.243 67.663 68.868 0.062 0.000 0.866 40 T HN 0.794 nan 8.240 nan 0.000 0.434 41 S N 1.831 117.596 115.700 0.109 0.000 2.383 41 S HA 0.015 4.486 4.470 0.002 0.000 0.229 41 S C 2.424 177.022 174.600 -0.002 0.000 1.030 41 S CA 1.091 59.391 58.200 0.166 0.000 1.002 41 S CB -1.543 61.788 63.200 0.218 0.000 0.829 41 S HN 0.714 nan 8.310 nan 0.000 0.467 42 G N 1.496 110.301 108.800 0.009 0.000 2.418 42 G HA2 0.082 4.043 3.960 0.002 0.000 0.217 42 G HA3 0.082 4.043 3.960 0.002 0.000 0.217 42 G C 1.636 176.494 174.900 -0.070 0.000 1.158 42 G CA 0.802 45.878 45.100 -0.041 0.000 0.771 42 G HN 0.783 nan 8.290 nan 0.000 0.545 43 A N -0.539 122.274 122.820 -0.012 0.000 1.929 43 A HA 0.019 4.340 4.320 0.002 0.000 0.216 43 A C 2.297 179.872 177.584 -0.016 0.000 1.176 43 A CA 1.804 53.844 52.037 0.005 0.000 0.628 43 A CB -0.308 18.710 19.000 0.030 0.000 0.816 43 A HN 0.311 nan 8.150 nan 0.000 0.444 44 Q N -0.174 119.621 119.800 -0.007 0.000 2.167 44 Q HA -0.066 4.275 4.340 0.002 0.000 0.202 44 Q C 2.277 178.220 176.000 -0.095 0.000 0.970 44 Q CA 1.477 57.321 55.803 0.069 0.000 0.855 44 Q CB -0.537 28.358 28.738 0.262 0.000 0.911 44 Q HN 0.586 nan 8.270 nan 0.000 0.438 45 A N 0.066 122.539 122.820 -0.577 0.000 1.892 45 A HA -0.219 4.102 4.320 0.002 0.000 0.218 45 A C 2.357 179.795 177.584 -0.244 0.000 1.188 45 A CA 2.231 53.707 52.037 -0.934 0.000 0.631 45 A CB -0.972 17.508 19.000 -0.866 0.000 0.822 45 A HN 0.444 nan 8.150 nan 0.000 0.447 46 S N -0.390 115.219 115.700 -0.152 0.000 2.359 46 S HA -0.214 4.258 4.470 0.002 0.000 0.224 46 S C 1.733 176.306 174.600 -0.046 0.000 1.035 46 S CA 1.801 59.952 58.200 -0.082 0.000 1.018 46 S CB -0.591 62.590 63.200 -0.030 0.000 0.876 46 S HN 0.572 nan 8.310 nan 0.000 0.448 47 D N -0.134 120.273 120.400 0.011 0.000 2.123 47 D HA -0.123 4.519 4.640 0.002 0.000 0.196 47 D C 1.405 177.751 176.300 0.077 0.000 0.992 47 D CA 1.100 55.125 54.000 0.042 0.000 0.833 47 D CB -0.549 40.300 40.800 0.082 0.000 0.954 47 D HN 0.648 nan 8.370 nan 0.000 0.455 48 W N 1.663 122.959 121.300 -0.007 0.000 2.317 48 W HA -0.177 4.484 4.660 0.002 0.000 0.318 48 W C 2.218 178.708 176.519 -0.048 0.000 1.227 48 W CA 1.407 58.789 57.345 0.062 0.000 1.269 48 W CB -0.481 29.133 29.460 0.257 0.000 1.155 48 W HN -0.110 nan 8.180 nan 0.000 0.484 49 I N 0.443 121.028 120.570 0.025 0.000 2.286 49 I HA -0.300 3.871 4.170 0.002 0.000 0.248 49 I C 2.581 178.351 176.117 -0.577 0.000 1.115 49 I CA 1.389 62.459 61.300 -0.383 0.000 1.392 49 I CB -1.108 36.622 38.000 -0.449 0.000 1.065 49 I HN 0.093 nan 8.210 nan 0.000 0.418 50 A N -0.229 122.386 122.820 -0.341 0.000 1.933 50 A HA -0.240 4.081 4.320 0.002 0.000 0.218 50 A C 2.500 180.005 177.584 -0.132 0.000 1.175 50 A CA 2.241 54.157 52.037 -0.202 0.000 0.628 50 A CB -0.744 18.196 19.000 -0.100 0.000 0.814 50 A HN 0.400 nan 8.150 nan 0.000 0.444 51 S N -0.936 114.656 115.700 -0.181 0.000 2.368 51 S HA -0.137 4.334 4.470 0.002 0.000 0.224 51 S C 1.971 176.442 174.600 -0.216 0.000 1.029 51 S CA 1.359 59.456 58.200 -0.172 0.000 0.988 51 S CB -0.338 62.749 63.200 -0.188 0.000 0.838 51 S HN 0.554 nan 8.310 nan 0.000 0.462 52 E N 0.232 120.203 120.200 -0.382 0.000 2.051 52 E HA -0.118 4.233 4.350 0.002 0.000 0.192 52 E C 1.797 178.410 176.600 0.022 0.000 0.991 52 E CA 1.058 57.268 56.400 -0.317 0.000 0.799 52 E CB -0.378 28.976 29.700 -0.576 0.000 0.748 52 E HN 0.670 nan 8.360 nan 0.000 0.449 53 W N 1.539 122.721 121.300 -0.196 0.000 2.388 53 W HA -0.124 4.537 4.660 0.002 0.000 0.294 53 W C 2.492 178.940 176.519 -0.118 0.000 1.212 53 W CA 0.661 57.920 57.345 -0.143 0.000 1.271 53 W CB -1.195 28.207 29.460 -0.096 0.000 1.126 53 W HN 0.196 nan 8.180 nan 0.000 0.535 54 Q N 0.924 120.803 119.800 0.131 0.000 2.045 54 Q HA -0.180 4.161 4.340 0.002 0.000 0.206 54 Q C 2.255 178.262 176.000 0.012 0.000 0.991 54 Q CA 2.943 58.779 55.803 0.056 0.000 0.851 54 Q CB -1.038 27.711 28.738 0.018 0.000 0.911 54 Q HN 0.109 nan 8.270 nan 0.000 0.418 55 A N -0.218 122.592 122.820 -0.016 0.000 1.908 55 A HA -0.166 4.156 4.320 0.002 0.000 0.218 55 A C 2.037 179.598 177.584 -0.039 0.000 1.181 55 A CA 1.686 53.701 52.037 -0.036 0.000 0.627 55 A CB -0.782 18.181 19.000 -0.062 0.000 0.818 55 A HN 0.423 nan 8.150 nan 0.000 0.445 56 L N 0.524 121.724 121.223 -0.039 0.000 2.005 56 L HA -0.139 4.202 4.340 0.002 0.000 0.207 56 L C 3.026 179.841 176.870 -0.092 0.000 1.072 56 L CA 2.417 57.208 54.840 -0.082 0.000 0.744 56 L CB -0.863 41.119 42.059 -0.129 0.000 0.895 56 L HN 0.583 nan 8.230 nan 0.000 0.433 57 S N -0.543 115.113 115.700 -0.074 0.000 2.440 57 S HA -0.206 4.266 4.470 0.002 0.000 0.238 57 S C 2.160 176.740 174.600 -0.032 0.000 1.010 57 S CA 0.853 59.017 58.200 -0.060 0.000 0.972 57 S CB -0.730 62.463 63.200 -0.011 0.000 0.774 57 S HN 0.341 nan 8.310 nan 0.000 0.501 58 A N 1.880 124.684 122.820 -0.026 0.000 1.903 58 A HA -0.117 4.204 4.320 0.002 0.000 0.219 58 A C 2.456 180.024 177.584 -0.027 0.000 1.191 58 A CA 2.195 54.220 52.037 -0.020 0.000 0.638 58 A CB -1.497 17.489 19.000 -0.022 0.000 0.823 58 A HN 0.599 nan 8.150 nan 0.000 0.451 59 S N -0.404 115.271 115.700 -0.041 0.000 2.404 59 S HA -0.056 4.416 4.470 0.002 0.000 0.216 59 S C 0.858 175.437 174.600 -0.035 0.000 1.039 59 S CA 0.651 58.824 58.200 -0.045 0.000 1.062 59 S CB -0.774 62.386 63.200 -0.066 0.000 1.046 59 S HN 0.487 nan 8.310 nan 0.000 0.415 60 L N 4.096 125.296 121.223 -0.039 0.000 2.678 60 L HA 0.004 4.345 4.340 0.002 0.000 0.285 60 L C -2.024 174.841 176.870 -0.008 0.000 1.233 60 L CA -0.820 54.009 54.840 -0.018 0.000 0.920 60 L CB -0.372 41.681 42.059 -0.009 0.000 1.176 60 L HN 0.254 nan 8.230 nan 0.000 0.495 61 P HA 0.171 nan 4.420 nan 0.000 0.279 61 P C -0.358 176.941 177.300 -0.002 0.000 1.252 61 P CA -0.352 62.745 63.100 -0.006 0.000 0.811 61 P CB 1.259 32.952 31.700 -0.011 0.000 1.035 62 N N -2.604 116.100 118.700 0.005 0.000 2.984 62 N HA -0.141 4.601 4.740 0.002 0.000 0.227 62 N C -0.114 175.421 175.510 0.041 0.000 0.903 62 N CA 1.343 54.399 53.050 0.011 0.000 0.995 62 N CB -1.747 36.730 38.487 -0.017 0.000 1.065 62 N HN 0.682 nan 8.380 nan 0.000 0.585 63 A N 0.635 123.484 122.820 0.048 0.000 2.324 63 A HA 0.767 5.089 4.320 0.002 0.000 0.330 63 A C 0.370 178.003 177.584 0.082 0.000 1.165 63 A CA 0.218 52.302 52.037 0.079 0.000 0.813 63 A CB 1.244 20.275 19.000 0.052 0.000 1.197 63 A HN 0.389 nan 8.150 nan 0.000 0.484 64 S N 0.197 115.970 115.700 0.121 0.000 2.546 64 S HA 0.711 5.183 4.470 0.002 0.000 0.274 64 S C -1.095 173.598 174.600 0.156 0.000 1.121 64 S CA -0.678 57.592 58.200 0.116 0.000 0.887 64 S CB 1.484 64.751 63.200 0.110 0.000 1.094 64 S HN 0.858 nan 8.310 nan 0.000 0.474 65 V N 2.532 122.530 119.914 0.141 0.000 2.409 65 V HA 0.555 4.677 4.120 0.002 0.000 0.291 65 V C -0.334 175.839 176.094 0.132 0.000 1.020 65 V CA -0.506 61.902 62.300 0.180 0.000 0.848 65 V CB 1.158 33.090 31.823 0.182 0.000 0.990 65 V HN 0.931 nan 8.190 nan 0.000 0.430 66 K N 3.647 124.133 120.400 0.143 0.000 2.400 66 K HA 0.715 5.036 4.320 0.002 0.000 0.246 66 K C -1.156 175.489 176.600 0.074 0.000 0.995 66 K CA -1.001 55.342 56.287 0.092 0.000 0.840 66 K CB 2.641 35.194 32.500 0.089 0.000 1.293 66 K HN 0.524 nan 8.250 nan 0.000 0.445 67 Q N 1.275 121.095 119.800 0.033 0.000 2.333 67 Q HA 0.322 4.663 4.340 0.002 0.000 0.268 67 Q C -1.093 174.892 176.000 -0.024 0.000 1.007 67 Q CA -0.759 55.049 55.803 0.008 0.000 0.810 67 Q CB 2.204 30.938 28.738 -0.008 0.000 1.264 67 Q HN 0.285 nan 8.270 nan 0.000 0.452 68 V N 2.170 122.056 119.914 -0.047 0.000 2.498 68 V HA 0.240 4.362 4.120 0.002 0.000 0.279 68 V C 0.165 176.049 176.094 -0.350 0.000 1.048 68 V CA -0.360 61.845 62.300 -0.159 0.000 0.967 68 V CB 1.466 33.207 31.823 -0.137 0.000 0.988 68 V HN 0.720 nan 8.190 nan 0.000 0.473 69 S N 3.053 118.560 115.700 -0.322 0.000 2.586 69 S HA 0.529 5.001 4.470 0.002 0.000 0.274 69 S C -0.490 173.787 174.600 -0.539 0.000 1.281 69 S CA -0.370 57.627 58.200 -0.338 0.000 1.035 69 S CB 0.421 63.512 63.200 -0.183 0.000 0.962 69 S HN 0.828 nan 8.310 nan 0.000 0.512 70 H N -0.176 118.730 119.070 -0.274 0.000 2.679 70 H HA 0.449 5.006 4.556 0.002 0.000 0.367 70 H C -0.474 174.577 175.328 -0.463 0.000 1.162 70 H CA -0.628 55.180 56.048 -0.400 0.000 1.181 70 H CB 1.316 30.669 29.762 -0.680 0.000 1.693 70 H HN 0.442 nan 8.280 nan 0.000 0.538 71 S N 0.903 116.504 115.700 -0.165 0.000 2.513 71 S HA 0.421 4.892 4.470 0.002 0.000 0.276 71 S C 1.132 175.672 174.600 -0.100 0.000 1.254 71 S CA 0.410 58.539 58.200 -0.119 0.000 1.053 71 S CB 0.879 64.059 63.200 -0.032 0.000 0.958 71 S HN 1.020 nan 8.310 nan 0.000 0.491 72 G N 1.906 110.669 108.800 -0.062 0.000 2.278 72 G HA2 -0.167 3.794 3.960 0.002 0.000 0.210 72 G HA3 -0.167 3.794 3.960 0.002 0.000 0.210 72 G C -0.358 174.646 174.900 0.174 0.000 1.000 72 G CA 0.184 45.347 45.100 0.105 0.000 0.635 72 G HN 0.950 nan 8.290 nan 0.000 0.495 73 Y N -1.783 118.504 120.300 -0.022 0.000 2.609 73 Y HA 0.752 5.304 4.550 0.002 0.000 0.336 73 Y C 0.370 176.245 175.900 -0.042 0.000 1.129 73 Y CA -1.113 56.915 58.100 -0.121 0.000 1.040 73 Y CB 0.076 38.394 38.460 -0.237 0.000 1.310 73 Y HN -0.168 nan 8.280 nan 0.000 0.460 74 N N -0.048 118.687 118.700 0.058 0.000 2.300 74 N HA -0.087 4.654 4.740 0.002 0.000 0.179 74 N C 0.089 175.650 175.510 0.085 0.000 1.016 74 N CA 0.653 53.718 53.050 0.026 0.000 0.876 74 N CB 0.059 38.556 38.487 0.017 0.000 0.979 74 N HN 0.809 nan 8.380 nan 0.000 0.432 75 Q N 1.669 121.594 119.800 0.208 0.000 2.263 75 Q HA 0.002 4.344 4.340 0.002 0.000 0.289 75 Q C -0.718 175.459 176.000 0.296 0.000 1.061 75 Q CA 0.595 56.533 55.803 0.226 0.000 0.927 75 Q CB 0.415 29.294 28.738 0.236 0.000 1.154 75 Q HN 0.108 nan 8.270 nan 0.000 0.378 76 K N 2.181 122.688 120.400 0.178 0.000 2.156 76 K HA 0.400 4.721 4.320 0.002 0.000 0.250 76 K C -0.690 176.030 176.600 0.200 0.000 0.955 76 K CA -0.776 55.614 56.287 0.173 0.000 0.855 76 K CB 1.765 34.283 32.500 0.030 0.000 1.101 76 K HN 0.428 nan 8.250 nan 0.000 0.434 77 S N 1.234 117.105 115.700 0.285 0.000 2.545 77 S HA 0.200 4.672 4.470 0.002 0.000 0.275 77 S C -0.138 174.515 174.600 0.089 0.000 1.299 77 S CA -0.820 57.529 58.200 0.248 0.000 1.048 77 S CB 0.860 64.313 63.200 0.422 0.000 0.938 77 S HN 0.264 nan 8.310 nan 0.000 0.496 78 V N 4.227 124.136 119.914 -0.008 0.000 2.439 78 V HA 0.452 4.574 4.120 0.002 0.000 0.282 78 V C -0.271 175.904 176.094 0.134 0.000 1.039 78 V CA -0.484 61.783 62.300 -0.055 0.000 0.913 78 V CB 1.308 32.900 31.823 -0.385 0.000 0.983 78 V HN 0.641 nan 8.190 nan 0.000 0.460 79 V N 6.031 126.097 119.914 0.253 0.000 2.482 79 V HA 0.448 4.569 4.120 0.002 0.000 0.295 79 V C -0.281 176.074 176.094 0.434 0.000 1.026 79 V CA -0.401 62.125 62.300 0.376 0.000 0.856 79 V CB 1.736 33.719 31.823 0.266 0.000 1.001 79 V HN 0.908 nan 8.190 nan 0.000 0.424 80 M N 5.387 125.323 119.600 0.559 0.000 2.205 80 M HA 0.626 5.107 4.480 0.002 0.000 0.344 80 M C -0.177 176.420 176.300 0.495 0.000 1.085 80 M CA -0.093 55.470 55.300 0.438 0.000 1.001 80 M CB 1.628 34.382 32.600 0.257 0.000 1.626 80 M HN 0.853 nan 8.290 nan 0.000 0.442 81 T N 2.965 117.762 114.554 0.404 0.000 2.912 81 T HA 0.736 5.087 4.350 0.002 0.000 0.288 81 T C -0.465 174.446 174.700 0.351 0.000 1.030 81 T CA -0.781 61.597 62.100 0.464 0.000 1.020 81 T CB 1.644 70.826 68.868 0.524 0.000 1.056 81 T HN 0.662 nan 8.240 nan 0.000 0.480 82 I N 2.061 122.812 120.570 0.303 0.000 2.468 82 I HA 0.260 4.431 4.170 0.002 0.000 0.285 82 I C 0.022 176.122 176.117 -0.029 0.000 1.039 82 I CA -0.818 60.573 61.300 0.152 0.000 1.074 82 I CB 2.216 40.341 38.000 0.209 0.000 1.228 82 I HN 0.704 nan 8.210 nan 0.000 0.436 83 T N 4.503 119.019 114.554 -0.062 0.000 2.901 83 T HA 0.210 4.561 4.350 0.002 0.000 0.301 83 T C 0.707 175.266 174.700 -0.235 0.000 1.012 83 T CA -0.324 61.661 62.100 -0.191 0.000 1.135 83 T CB 0.940 69.753 68.868 -0.091 0.000 0.936 83 T HN 0.744 nan 8.240 nan 0.000 0.539 84 G N 1.227 109.824 108.800 -0.338 0.000 2.441 84 G HA2 0.293 4.255 3.960 0.002 0.000 0.243 84 G HA3 0.293 4.255 3.960 0.002 0.000 0.243 84 G C 0.990 175.765 174.900 -0.208 0.000 1.281 84 G CA -0.455 44.472 45.100 -0.289 0.000 0.854 84 G HN 0.789 nan 8.290 nan 0.000 0.560 85 S N 0.159 115.747 115.700 -0.188 0.000 2.593 85 S HA 0.131 4.603 4.470 0.002 0.000 0.217 85 S C 1.059 175.587 174.600 -0.121 0.000 0.966 85 S CA 0.524 58.640 58.200 -0.140 0.000 0.914 85 S CB 0.292 63.411 63.200 -0.135 0.000 0.776 85 S HN 0.639 nan 8.310 nan 0.000 0.523 86 E N 0.244 120.363 120.200 -0.135 0.000 2.502 86 E HA 0.346 4.697 4.350 0.002 0.000 0.206 86 E C 0.063 176.595 176.600 -0.113 0.000 0.821 86 E CA 0.571 56.904 56.400 -0.110 0.000 1.354 86 E CB 1.238 30.875 29.700 -0.105 0.000 1.336 86 E HN 0.431 nan 8.360 nan 0.000 0.675 87 A N 2.585 125.316 122.820 -0.148 0.000 3.317 87 A HA 0.299 4.620 4.320 0.002 0.000 0.307 87 A C -2.143 175.302 177.584 -0.231 0.000 1.003 87 A CA -0.940 51.006 52.037 -0.153 0.000 0.882 87 A CB 0.449 19.367 19.000 -0.137 0.000 1.136 87 A HN -0.100 nan 8.150 nan 0.000 0.488 88 P HA -0.164 nan 4.420 nan 0.000 0.228 88 P C 0.412 177.499 177.300 -0.355 0.000 1.151 88 P CA 1.298 64.206 63.100 -0.320 0.000 0.770 88 P CB 0.196 31.786 31.700 -0.184 0.000 0.786 89 D N -0.164 120.119 120.400 -0.194 0.000 2.249 89 D HA -0.071 4.571 4.640 0.002 0.000 0.205 89 D C 0.371 176.629 176.300 -0.070 0.000 0.962 89 D CA 0.429 54.395 54.000 -0.056 0.000 0.860 89 D CB -0.465 40.332 40.800 -0.005 0.000 0.955 89 D HN 0.270 nan 8.370 nan 0.000 0.505 90 E N 0.239 120.314 120.200 -0.208 0.000 2.130 90 E HA 0.240 4.591 4.350 0.002 0.000 0.284 90 E C -0.975 175.436 176.600 -0.314 0.000 1.018 90 E CA -0.521 55.790 56.400 -0.148 0.000 0.817 90 E CB 0.646 30.271 29.700 -0.125 0.000 1.078 90 E HN 0.170 nan 8.360 nan 0.000 0.396 91 W N 3.233 124.492 121.300 -0.069 0.000 2.438 91 W HA 0.344 5.006 4.660 0.002 0.000 0.324 91 W C -0.223 176.205 176.519 -0.151 0.000 1.119 91 W CA -0.603 56.689 57.345 -0.089 0.000 1.221 91 W CB 0.879 30.315 29.460 -0.039 0.000 1.253 91 W HN 0.298 nan 8.180 nan 0.000 0.555 92 I N 4.010 124.609 120.570 0.048 0.000 2.389 92 I HA 0.349 4.520 4.170 0.002 0.000 0.288 92 I C -0.478 175.602 176.117 -0.062 0.000 0.999 92 I CA -1.194 60.053 61.300 -0.089 0.000 1.129 92 I CB 0.945 38.806 38.000 -0.232 0.000 1.288 92 I HN 0.035 nan 8.210 nan 0.000 0.444 93 V N 7.465 127.318 119.914 -0.101 0.000 2.628 93 V HA 0.590 4.712 4.120 0.002 0.000 0.306 93 V C -0.233 175.846 176.094 -0.024 0.000 1.045 93 V CA -0.718 61.458 62.300 -0.206 0.000 0.905 93 V CB 2.938 34.367 31.823 -0.656 0.000 0.997 93 V HN 0.619 nan 8.190 nan 0.000 0.436 94 I N 2.591 123.137 120.570 -0.040 0.000 2.644 94 I HA 0.840 5.012 4.170 0.002 0.000 0.291 94 I C -0.197 175.984 176.117 0.108 0.000 1.180 94 I CA 0.115 61.475 61.300 0.101 0.000 1.040 94 I CB 1.982 40.094 38.000 0.186 0.000 1.255 94 I HN 0.804 nan 8.210 nan 0.000 0.422 95 G N 3.799 112.717 108.800 0.197 0.000 2.554 95 G HA2 0.762 4.723 3.960 0.002 0.000 0.306 95 G HA3 0.762 4.723 3.960 0.002 0.000 0.306 95 G C -1.343 173.738 174.900 0.302 0.000 1.320 95 G CA -0.200 45.022 45.100 0.203 0.000 0.800 95 G HN 0.987 nan 8.290 nan 0.000 0.481 96 G N -1.732 107.227 108.800 0.265 0.000 2.600 96 G HA2 0.660 4.622 3.960 0.002 0.000 0.293 96 G HA3 0.660 4.622 3.960 0.002 0.000 0.293 96 G C -1.447 173.661 174.900 0.347 0.000 1.408 96 G CA -0.310 44.979 45.100 0.315 0.000 0.782 96 G HN 1.466 nan 8.290 nan 0.000 0.482 97 H N -1.031 118.207 119.070 0.280 0.000 2.473 97 H HA 0.546 5.103 4.556 0.003 0.000 0.327 97 H C 1.008 176.402 175.328 0.110 0.000 1.105 97 H CA -0.897 55.283 56.048 0.219 0.000 1.280 97 H CB 1.464 31.328 29.762 0.170 0.000 1.450 97 H HN 0.484 nan 8.280 nan 0.000 0.492 98 L N -0.694 120.619 121.223 0.149 0.000 2.558 98 L HA 0.176 4.517 4.340 0.002 0.000 0.225 98 L C 0.122 177.028 176.870 0.061 0.000 1.128 98 L CA -0.077 54.788 54.840 0.041 0.000 0.868 98 L CB -0.701 41.344 42.059 -0.023 0.000 1.006 98 L HN 0.696 nan 8.230 nan 0.000 0.454 99 D N 0.402 120.905 120.400 0.171 0.000 2.294 99 D HA 0.467 5.108 4.640 0.002 0.000 0.250 99 D C -0.059 176.370 176.300 0.215 0.000 1.058 99 D CA 0.009 54.081 54.000 0.121 0.000 0.950 99 D CB 1.688 42.489 40.800 0.002 0.000 1.158 99 D HN 0.261 nan 8.370 nan 0.000 0.453 100 S N -0.366 115.426 115.700 0.154 0.000 2.632 100 S HA 0.739 5.211 4.470 0.002 0.000 0.289 100 S C -0.458 174.251 174.600 0.182 0.000 1.115 100 S CA -0.683 57.624 58.200 0.179 0.000 0.889 100 S CB 2.177 65.459 63.200 0.137 0.000 1.116 100 S HN 0.757 nan 8.310 nan 0.000 0.486 101 T N -0.484 114.135 114.554 0.108 0.000 2.739 101 T HA 0.612 4.963 4.350 0.002 0.000 0.303 101 T C -0.678 173.977 174.700 -0.076 0.000 1.389 101 T CA -0.212 61.906 62.100 0.030 0.000 1.001 101 T CB 1.138 69.995 68.868 -0.019 0.000 1.436 101 T HN 1.278 nan 8.240 nan 0.000 0.500 102 I N -1.138 119.328 120.570 -0.173 0.000 4.665 102 I HA 0.707 4.879 4.170 0.002 0.000 0.360 102 I C 0.416 176.420 176.117 -0.188 0.000 1.259 102 I CA -0.465 60.782 61.300 -0.087 0.000 1.301 102 I CB 0.586 38.585 38.000 -0.003 0.000 1.746 102 I HN 0.905 nan 8.210 nan 0.000 0.598 103 G N 0.818 109.356 108.800 -0.437 0.000 2.352 103 G HA2 0.079 4.040 3.960 0.002 0.000 0.302 103 G HA3 0.079 4.040 3.960 0.002 0.000 0.302 103 G C -0.242 174.250 174.900 -0.680 0.000 1.370 103 G CA 0.105 44.855 45.100 -0.582 0.000 0.918 103 G HN -0.122 nan 8.290 nan 0.000 0.610 104 S N -1.235 114.222 115.700 -0.405 0.000 2.453 104 S HA -0.098 4.373 4.470 0.002 0.000 0.231 104 S C 1.937 176.353 174.600 -0.308 0.000 1.005 104 S CA 2.167 60.257 58.200 -0.184 0.000 0.949 104 S CB -0.373 62.816 63.200 -0.017 0.000 0.774 104 S HN 0.959 nan 8.310 nan 0.000 0.510 105 H N -0.359 118.610 119.070 -0.169 0.000 2.556 105 H HA 0.311 4.868 4.556 0.002 0.000 0.268 105 H C 0.539 175.683 175.328 -0.307 0.000 0.996 105 H CA 0.379 56.321 56.048 -0.175 0.000 1.157 105 H CB -1.340 28.354 29.762 -0.114 0.000 1.355 105 H HN 0.030 nan 8.280 nan 0.000 0.597 106 T N 2.296 116.325 114.554 -0.875 0.000 2.866 106 T HA 0.066 4.417 4.350 0.002 0.000 0.293 106 T C 0.266 174.588 174.700 -0.630 0.000 1.005 106 T CA 0.496 62.104 62.100 -0.820 0.000 1.162 106 T CB -0.026 68.040 68.868 -1.337 0.000 0.968 106 T HN 0.830 nan 8.240 nan 0.000 0.530 107 N N 1.489 120.030 118.700 -0.264 0.000 3.283 107 N HA 0.385 5.127 4.740 0.002 0.000 0.338 107 N C 0.680 176.165 175.510 -0.041 0.000 1.517 107 N CA -0.983 51.999 53.050 -0.114 0.000 0.733 107 N CB 0.581 39.037 38.487 -0.051 0.000 1.797 107 N HN 0.161 nan 8.380 nan 0.000 0.637 108 E N -0.476 119.725 120.200 0.001 0.000 2.130 108 E HA -0.208 4.143 4.350 0.002 0.000 0.196 108 E C 1.130 177.741 176.600 0.018 0.000 0.998 108 E CA 1.606 58.020 56.400 0.024 0.000 0.806 108 E CB -0.223 29.492 29.700 0.025 0.000 0.738 108 E HN 0.528 nan 8.360 nan 0.000 0.459 109 Q N 0.455 120.258 119.800 0.005 0.000 2.187 109 Q HA 0.072 4.414 4.340 0.002 0.000 0.199 109 Q C 0.524 176.526 176.000 0.003 0.000 0.957 109 Q CA 0.141 55.946 55.803 0.005 0.000 0.857 109 Q CB -0.083 28.655 28.738 0.000 0.000 0.929 109 Q HN -0.013 nan 8.270 nan 0.000 0.453 110 S N 0.344 116.038 115.700 -0.010 0.000 2.673 110 S HA 0.017 4.488 4.470 0.002 0.000 0.308 110 S C -0.162 174.441 174.600 0.005 0.000 1.246 110 S CA -0.134 58.059 58.200 -0.012 0.000 1.077 110 S CB 0.398 63.552 63.200 -0.077 0.000 0.814 110 S HN 0.036 nan 8.310 nan 0.000 0.503 111 V N 3.833 123.756 119.914 0.015 0.000 2.299 111 V HA 0.392 4.513 4.120 0.002 0.000 0.255 111 V C 0.509 176.622 176.094 0.031 0.000 1.100 111 V CA -0.379 61.935 62.300 0.024 0.000 0.938 111 V CB 0.055 31.890 31.823 0.019 0.000 1.139 111 V HN 0.931 nan 8.190 nan 0.000 0.490 112 A N 7.944 130.789 122.820 0.042 0.000 2.801 112 A HA 0.587 4.908 4.320 0.002 0.000 0.344 112 A C -1.030 176.596 177.584 0.070 0.000 1.322 112 A CA -1.292 50.779 52.037 0.056 0.000 0.913 112 A CB 0.574 19.608 19.000 0.058 0.000 1.140 112 A HN 0.563 nan 8.150 nan 0.000 0.487 113 P HA -0.116 nan 4.420 nan 0.000 0.217 113 P C 1.161 178.496 177.300 0.058 0.000 1.150 113 P CA 1.516 64.647 63.100 0.052 0.000 0.832 113 P CB -0.097 31.623 31.700 0.034 0.000 0.787 114 G N 0.529 109.371 108.800 0.070 0.000 2.424 114 G HA2 -0.213 3.749 3.960 0.002 0.000 0.294 114 G HA3 -0.213 3.749 3.960 0.002 0.000 0.294 114 G C 1.121 176.047 174.900 0.044 0.000 0.939 114 G CA 0.456 45.604 45.100 0.079 0.000 1.143 114 G HN 0.556 nan 8.290 nan 0.000 0.507 115 A N -0.325 122.513 122.820 0.030 0.000 1.873 115 A HA 0.038 4.360 4.320 0.002 0.000 0.215 115 A C 2.124 179.714 177.584 0.010 0.000 1.186 115 A CA 2.211 54.261 52.037 0.020 0.000 0.616 115 A CB -0.174 18.839 19.000 0.023 0.000 0.823 115 A HN 0.545 nan 8.150 nan 0.000 0.442 116 D N -0.480 119.922 120.400 0.003 0.000 2.201 116 D HA -0.048 4.594 4.640 0.002 0.000 0.209 116 D C 0.046 176.326 176.300 -0.034 0.000 0.961 116 D CA 0.555 54.544 54.000 -0.018 0.000 0.861 116 D CB -0.115 40.671 40.800 -0.023 0.000 0.997 116 D HN 0.200 nan 8.370 nan 0.000 0.486 117 D N 0.466 120.864 120.400 -0.004 0.000 2.517 117 D HA 0.120 4.762 4.640 0.002 0.000 0.220 117 D C -0.311 176.014 176.300 0.041 0.000 1.158 117 D CA 0.075 54.099 54.000 0.040 0.000 0.992 117 D CB -0.179 40.674 40.800 0.089 0.000 1.058 117 D HN -0.007 nan 8.370 nan 0.000 0.516 118 D N 1.196 121.523 120.400 -0.122 0.000 2.978 118 D HA -0.253 4.388 4.640 0.002 0.000 0.205 118 D C 1.261 177.478 176.300 -0.139 0.000 1.093 118 D CA 1.129 54.965 54.000 -0.274 0.000 1.006 118 D CB -0.945 39.337 40.800 -0.863 0.000 1.116 118 D HN 0.450 nan 8.370 nan 0.000 0.419 119 A N -0.120 122.670 122.820 -0.049 0.000 1.972 119 A HA -0.104 4.217 4.320 0.002 0.000 0.219 119 A C 2.285 179.883 177.584 0.023 0.000 1.169 119 A CA 2.471 54.511 52.037 0.005 0.000 0.635 119 A CB -0.520 18.491 19.000 0.017 0.000 0.810 119 A HN 0.542 nan 8.150 nan 0.000 0.446 120 S N -0.480 115.216 115.700 -0.007 0.000 2.383 120 S HA 0.033 4.505 4.470 0.002 0.000 0.227 120 S C 2.036 176.634 174.600 -0.005 0.000 1.026 120 S CA 1.262 59.458 58.200 -0.006 0.000 0.981 120 S CB -1.081 62.090 63.200 -0.048 0.000 0.818 120 S HN 0.608 nan 8.310 nan 0.000 0.472 121 G N 2.274 111.054 108.800 -0.033 0.000 2.404 121 G HA2 -0.042 3.919 3.960 0.002 0.000 0.215 121 G HA3 -0.042 3.919 3.960 0.002 0.000 0.215 121 G C 1.376 176.332 174.900 0.093 0.000 1.174 121 G CA 0.931 46.035 45.100 0.006 0.000 0.780 121 G HN 0.468 nan 8.290 nan 0.000 0.537 122 I N 1.890 122.519 120.570 0.098 0.000 2.394 122 I HA -0.046 4.125 4.170 0.002 0.000 0.251 122 I C 3.163 179.435 176.117 0.258 0.000 1.136 122 I CA 0.927 62.352 61.300 0.210 0.000 1.425 122 I CB -1.229 36.867 38.000 0.160 0.000 1.079 122 I HN 0.250 nan 8.210 nan 0.000 0.425 123 A N 0.990 123.919 122.820 0.181 0.000 1.898 123 A HA -0.077 4.245 4.320 0.002 0.000 0.216 123 A C 2.604 180.282 177.584 0.156 0.000 1.181 123 A CA 1.824 53.970 52.037 0.182 0.000 0.620 123 A CB -0.696 18.382 19.000 0.130 0.000 0.819 123 A HN 0.384 nan 8.150 nan 0.000 0.442 124 A N -0.374 122.523 122.820 0.129 0.000 1.858 124 A HA -0.024 4.297 4.320 0.002 0.000 0.216 124 A C 2.235 179.896 177.584 0.129 0.000 1.190 124 A CA 1.903 54.010 52.037 0.118 0.000 0.617 124 A CB -1.147 17.920 19.000 0.112 0.000 0.827 124 A HN 0.429 nan 8.150 nan 0.000 0.443 125 V N 0.002 120.019 119.914 0.171 0.000 2.252 125 V HA -0.288 3.833 4.120 0.002 0.000 0.249 125 V C 2.744 178.859 176.094 0.036 0.000 1.056 125 V CA 2.624 65.026 62.300 0.169 0.000 1.022 125 V CB -1.549 30.446 31.823 0.285 0.000 0.641 125 V HN 0.624 nan 8.190 nan 0.000 0.445 126 T N -0.406 114.239 114.554 0.151 0.000 2.720 126 T HA -0.243 4.109 4.350 0.002 0.000 0.268 126 T C 1.924 176.601 174.700 -0.038 0.000 1.037 126 T CA 1.842 63.993 62.100 0.084 0.000 1.144 126 T CB -0.272 68.837 68.868 0.401 0.000 0.864 126 T HN 0.561 nan 8.240 nan 0.000 0.444 127 E N 0.935 121.151 120.200 0.026 0.000 2.150 127 E HA -0.067 4.284 4.350 0.002 0.000 0.193 127 E C 2.039 178.607 176.600 -0.054 0.000 0.985 127 E CA 0.699 57.097 56.400 -0.004 0.000 0.814 127 E CB -0.539 29.182 29.700 0.034 0.000 0.752 127 E HN 0.285 nan 8.360 nan 0.000 0.466 128 V N 0.807 120.696 119.914 -0.042 0.000 2.270 128 V HA -0.240 3.881 4.120 0.002 0.000 0.245 128 V C 2.429 178.415 176.094 -0.180 0.000 1.043 128 V CA 1.851 64.125 62.300 -0.044 0.000 1.014 128 V CB -0.472 31.395 31.823 0.074 0.000 0.645 128 V HN 0.322 nan 8.190 nan 0.000 0.447 129 I N -0.323 120.025 120.570 -0.369 0.000 2.151 129 I HA -0.343 3.829 4.170 0.002 0.000 0.243 129 I C 2.747 178.630 176.117 -0.391 0.000 1.080 129 I CA 2.101 63.006 61.300 -0.658 0.000 1.339 129 I CB -0.499 36.915 38.000 -0.975 0.000 1.039 129 I HN 0.274 nan 8.210 nan 0.000 0.409 130 R N 0.886 121.226 120.500 -0.268 0.000 2.103 130 R HA -0.191 4.151 4.340 0.002 0.000 0.234 130 R C 2.368 178.548 176.300 -0.200 0.000 1.132 130 R CA 2.382 58.369 56.100 -0.189 0.000 0.925 130 R CB -0.481 29.750 30.300 -0.114 0.000 0.842 130 R HN 0.121 nan 8.270 nan 0.000 0.430 131 V N 1.793 121.598 119.914 -0.182 0.000 2.220 131 V HA -0.347 3.775 4.120 0.002 0.000 0.250 131 V C 2.533 178.419 176.094 -0.346 0.000 1.056 131 V CA 2.347 64.510 62.300 -0.228 0.000 1.016 131 V CB -0.634 31.101 31.823 -0.147 0.000 0.639 131 V HN 0.400 nan 8.190 nan 0.000 0.446 132 L N -0.345 120.709 121.223 -0.282 0.000 2.051 132 L HA -0.266 4.075 4.340 0.002 0.000 0.214 132 L C 2.670 179.404 176.870 -0.226 0.000 1.076 132 L CA 2.017 56.696 54.840 -0.267 0.000 0.758 132 L CB -0.820 41.148 42.059 -0.151 0.000 0.890 132 L HN 0.320 nan 8.230 nan 0.000 0.433 133 S N -0.504 115.069 115.700 -0.211 0.000 2.359 133 S HA -0.192 4.280 4.470 0.002 0.000 0.224 133 S C 1.635 176.126 174.600 -0.182 0.000 1.035 133 S CA 1.347 59.447 58.200 -0.166 0.000 1.018 133 S CB -0.192 62.903 63.200 -0.176 0.000 0.876 133 S HN 0.470 nan 8.310 nan 0.000 0.448 134 E N 0.781 120.841 120.200 -0.233 0.000 2.516 134 E HA 0.060 4.411 4.350 0.002 0.000 0.199 134 E C 0.313 176.728 176.600 -0.308 0.000 1.069 134 E CA 0.156 56.420 56.400 -0.227 0.000 0.876 134 E CB 0.004 29.581 29.700 -0.205 0.000 0.843 134 E HN 0.393 nan 8.360 nan 0.000 0.530 135 N N 1.113 119.554 118.700 -0.432 0.000 2.194 135 N HA 0.026 4.767 4.740 0.002 0.000 0.231 135 N C -0.709 174.656 175.510 -0.242 0.000 1.247 135 N CA -0.059 52.652 53.050 -0.565 0.000 0.884 135 N CB 0.646 38.188 38.487 -1.574 0.000 1.146 135 N HN 0.017 nan 8.380 nan 0.000 0.516 136 N N 1.395 120.022 118.700 -0.122 0.000 2.669 136 N HA -0.237 4.505 4.740 0.002 0.000 0.266 136 N C -0.456 175.139 175.510 0.142 0.000 1.024 136 N CA 0.584 53.636 53.050 0.005 0.000 0.766 136 N CB -1.634 36.854 38.487 0.003 0.000 0.898 136 N HN 0.323 nan 8.380 nan 0.000 0.548 137 F N 1.218 121.182 119.950 0.024 0.000 2.578 137 F HA 0.150 4.678 4.527 0.002 0.000 0.381 137 F C 0.946 176.821 175.800 0.125 0.000 1.069 137 F CA -0.189 57.941 58.000 0.217 0.000 1.231 137 F CB 0.693 39.839 39.000 0.243 0.000 1.086 137 F HN 0.178 nan 8.300 nan 0.000 0.564 138 Q N 8.907 128.452 119.800 -0.424 0.000 2.798 138 Q HA 0.385 4.726 4.340 0.002 0.000 0.250 138 Q C -2.714 172.851 176.000 -0.726 0.000 1.006 138 Q CA -2.555 52.976 55.803 -0.452 0.000 0.759 138 Q CB 0.578 29.200 28.738 -0.193 0.000 1.201 138 Q HN 0.349 nan 8.270 nan 0.000 0.486 139 P HA 0.051 nan 4.420 nan 0.000 0.269 139 P C -0.315 176.759 177.300 -0.375 0.000 1.209 139 P CA -0.012 62.641 63.100 -0.745 0.000 0.776 139 P CB 1.320 32.701 31.700 -0.533 0.000 0.876 140 K N 1.327 121.568 120.400 -0.265 0.000 2.167 140 K HA 0.012 4.334 4.320 0.002 0.000 0.203 140 K C 1.224 177.696 176.600 -0.212 0.000 1.052 140 K CA 0.792 56.961 56.287 -0.197 0.000 0.956 140 K CB 0.110 32.523 32.500 -0.144 0.000 0.735 140 K HN 0.408 nan 8.250 nan 0.000 0.451 141 R N 0.523 120.887 120.500 -0.227 0.000 2.674 141 R HA 0.263 4.604 4.340 0.002 0.000 0.266 141 R C -0.320 175.760 176.300 -0.368 0.000 1.016 141 R CA -0.390 55.545 56.100 -0.276 0.000 1.062 141 R CB 1.745 31.910 30.300 -0.226 0.000 1.142 141 R HN -0.081 nan 8.270 nan 0.000 0.517 142 S N 0.949 116.291 115.700 -0.597 0.000 2.603 142 S HA 0.428 4.899 4.470 0.002 0.000 0.268 142 S C -0.039 174.234 174.600 -0.545 0.000 1.317 142 S CA -0.242 57.433 58.200 -0.875 0.000 1.012 142 S CB 0.480 62.432 63.200 -2.079 0.000 0.926 142 S HN 0.306 nan 8.310 nan 0.000 0.539 143 I N 1.004 121.412 120.570 -0.270 0.000 2.619 143 I HA 0.568 4.739 4.170 0.002 0.000 0.292 143 I C -0.620 175.605 176.117 0.180 0.000 1.100 143 I CA -0.838 60.434 61.300 -0.047 0.000 1.043 143 I CB 2.040 39.967 38.000 -0.122 0.000 1.239 143 I HN 0.622 nan 8.210 nan 0.000 0.420 144 A N 5.843 128.696 122.820 0.055 0.000 2.319 144 A HA 0.820 5.141 4.320 0.002 0.000 0.310 144 A C -1.302 176.133 177.584 -0.247 0.000 1.152 144 A CA -0.294 51.806 52.037 0.105 0.000 0.783 144 A CB 0.442 19.564 19.000 0.202 0.000 1.184 144 A HN 0.490 nan 8.150 nan 0.000 0.474 145 F N 2.232 122.231 119.950 0.083 0.000 2.404 145 F HA 0.623 5.152 4.527 0.002 0.000 0.354 145 F C 0.387 176.281 175.800 0.156 0.000 1.122 145 F CA -0.256 57.714 58.000 -0.049 0.000 1.080 145 F CB 1.583 40.309 39.000 -0.456 0.000 1.131 145 F HN 0.402 nan 8.300 nan 0.000 0.471 146 M N 3.125 122.874 119.600 0.249 0.000 2.393 146 M HA 0.699 5.180 4.480 0.002 0.000 0.316 146 M C -0.678 175.576 176.300 -0.077 0.000 1.087 146 M CA -0.877 54.474 55.300 0.085 0.000 0.937 146 M CB 2.387 34.824 32.600 -0.271 0.000 1.668 146 M HN 0.598 nan 8.290 nan 0.000 0.438 147 A N 2.933 125.696 122.820 -0.095 0.000 2.508 147 A HA 0.640 4.961 4.320 0.002 0.000 0.336 147 A C -1.375 176.131 177.584 -0.130 0.000 1.360 147 A CA -0.554 51.402 52.037 -0.136 0.000 0.841 147 A CB -0.092 18.741 19.000 -0.278 0.000 1.136 147 A HN 0.715 nan 8.150 nan 0.000 0.489 148 Y N 1.015 121.434 120.300 0.198 0.000 2.511 148 Y HA 0.360 4.912 4.550 0.002 0.000 0.332 148 Y C 1.030 176.994 175.900 0.107 0.000 1.177 148 Y CA 0.383 58.580 58.100 0.161 0.000 1.422 148 Y CB 0.608 39.154 38.460 0.144 0.000 1.271 148 Y HN 0.710 nan 8.280 nan 0.000 0.550 149 A N 2.448 125.408 122.820 0.235 0.000 2.295 149 A HA 0.673 4.994 4.320 0.002 0.000 0.318 149 A C 0.804 178.333 177.584 -0.092 0.000 1.134 149 A CA -0.372 51.739 52.037 0.122 0.000 0.827 149 A CB -0.024 19.148 19.000 0.286 0.000 1.136 149 A HN 1.679 nan 8.150 nan 0.000 0.493 150 A N 0.179 122.842 122.820 -0.261 0.000 2.799 150 A HA -0.186 4.135 4.320 0.002 0.000 0.287 150 A C 1.349 178.604 177.584 -0.549 0.000 1.484 150 A CA 1.361 53.010 52.037 -0.647 0.000 0.813 150 A CB -1.864 16.478 19.000 -1.096 0.000 1.009 150 A HN 1.018 nan 8.150 nan 0.000 0.545 151 E N 0.288 120.262 120.200 -0.376 0.000 2.072 151 E HA -0.191 4.160 4.350 0.002 0.000 0.191 151 E C 1.565 177.878 176.600 -0.478 0.000 0.985 151 E CA 1.481 57.637 56.400 -0.406 0.000 0.801 151 E CB -0.127 29.307 29.700 -0.444 0.000 0.750 151 E HN 0.765 nan 8.360 nan 0.000 0.452 152 E N 0.378 120.272 120.200 -0.509 0.000 2.333 152 E HA -0.104 4.248 4.350 0.002 0.000 0.198 152 E C 1.575 177.928 176.600 -0.411 0.000 1.007 152 E CA 1.010 57.169 56.400 -0.403 0.000 0.845 152 E CB 0.050 29.558 29.700 -0.320 0.000 0.766 152 E HN 0.263 nan 8.360 nan 0.000 0.507 153 V N -3.177 116.377 119.914 -0.600 0.000 2.933 153 V HA 0.655 4.777 4.120 0.002 0.000 0.374 153 V C 0.773 176.584 176.094 -0.471 0.000 1.321 153 V CA 0.049 61.983 62.300 -0.609 0.000 1.290 153 V CB 0.071 31.213 31.823 -1.134 0.000 1.346 153 V HN 0.140 nan 8.190 nan 0.000 0.560 154 G N 0.934 109.523 108.800 -0.352 0.000 2.145 154 G HA2 -0.164 3.797 3.960 0.002 0.000 0.145 154 G HA3 -0.164 3.797 3.960 0.002 0.000 0.145 154 G C 0.191 174.923 174.900 -0.280 0.000 1.017 154 G CA -0.314 44.623 45.100 -0.272 0.000 0.682 154 G HN 1.153 nan 8.290 nan 0.000 0.504 155 L N -1.781 119.250 121.223 -0.320 0.000 3.839 155 L HA -0.334 4.008 4.340 0.002 0.000 0.416 155 L C 2.375 179.066 176.870 -0.297 0.000 1.195 155 L CA 1.405 56.055 54.840 -0.317 0.000 0.946 155 L CB -1.663 40.206 42.059 -0.316 0.000 1.891 155 L HN 0.554 nan 8.230 nan 0.000 0.963 156 R N 0.717 121.031 120.500 -0.310 0.000 2.080 156 R HA -0.134 4.207 4.340 0.002 0.000 0.236 156 R C 2.304 178.469 176.300 -0.225 0.000 1.137 156 R CA 1.753 57.711 56.100 -0.236 0.000 0.943 156 R CB -0.438 29.711 30.300 -0.250 0.000 0.846 156 R HN 0.591 nan 8.270 nan 0.000 0.431 157 G N 1.137 109.762 108.800 -0.292 0.000 2.459 157 G HA2 -0.329 3.632 3.960 0.002 0.000 0.217 157 G HA3 -0.329 3.632 3.960 0.002 0.000 0.217 157 G C 1.584 176.468 174.900 -0.027 0.000 1.183 157 G CA 1.210 46.145 45.100 -0.274 0.000 0.776 157 G HN 0.471 nan 8.290 nan 0.000 0.552 158 S N -0.072 115.503 115.700 -0.208 0.000 2.419 158 S HA -0.183 4.288 4.470 0.002 0.000 0.235 158 S C 2.197 176.487 174.600 -0.517 0.000 1.019 158 S CA 1.734 59.585 58.200 -0.581 0.000 0.982 158 S CB -0.343 62.213 63.200 -1.074 0.000 0.789 158 S HN 0.571 nan 8.310 nan 0.000 0.490 159 Q N 1.089 120.677 119.800 -0.354 0.000 2.046 159 Q HA -0.155 4.187 4.340 0.002 0.000 0.200 159 Q C 1.400 177.279 176.000 -0.201 0.000 0.975 159 Q CA 1.698 57.324 55.803 -0.295 0.000 0.836 159 Q CB -0.200 28.413 28.738 -0.208 0.000 0.896 159 Q HN 0.477 nan 8.270 nan 0.000 0.428 160 D N 0.411 120.767 120.400 -0.073 0.000 2.097 160 D HA -0.152 4.490 4.640 0.002 0.000 0.195 160 D C 1.939 178.250 176.300 0.017 0.000 0.989 160 D CA 1.032 55.060 54.000 0.047 0.000 0.827 160 D CB -0.135 40.833 40.800 0.280 0.000 0.966 160 D HN 0.286 nan 8.370 nan 0.000 0.456 161 L N 0.245 121.471 121.223 0.006 0.000 2.109 161 L HA -0.064 4.277 4.340 0.002 0.000 0.207 161 L C 2.429 179.079 176.870 -0.368 0.000 1.086 161 L CA 0.953 55.772 54.840 -0.035 0.000 0.760 161 L CB -0.321 41.813 42.059 0.124 0.000 0.910 161 L HN -0.020 nan 8.230 nan 0.000 0.437 162 A N 0.101 122.443 122.820 -0.797 0.000 1.929 162 A HA -0.145 4.177 4.320 0.002 0.000 0.216 162 A C 2.003 179.377 177.584 -0.350 0.000 1.176 162 A CA 1.391 52.672 52.037 -1.260 0.000 0.628 162 A CB -0.384 17.713 19.000 -1.505 0.000 0.816 162 A HN 0.404 nan 8.150 nan 0.000 0.444 163 N N -0.557 118.017 118.700 -0.210 0.000 2.354 163 N HA -0.115 4.626 4.740 0.002 0.000 0.179 163 N C 1.847 177.383 175.510 0.043 0.000 1.021 163 N CA 1.377 54.397 53.050 -0.050 0.000 0.887 163 N CB -0.278 38.172 38.487 -0.062 0.000 0.974 163 N HN 0.600 nan 8.380 nan 0.000 0.437 164 Q N 0.576 120.415 119.800 0.064 0.000 1.967 164 Q HA -0.100 4.242 4.340 0.002 0.000 0.202 164 Q C 1.522 177.653 176.000 0.217 0.000 0.985 164 Q CA 1.554 57.437 55.803 0.133 0.000 0.839 164 Q CB -0.658 28.184 28.738 0.173 0.000 0.906 164 Q HN 0.270 nan 8.270 nan 0.000 0.423 165 Y N 1.085 121.405 120.300 0.033 0.000 2.181 165 Y HA -0.249 4.303 4.550 0.002 0.000 0.284 165 Y C 2.285 178.295 175.900 0.184 0.000 1.179 165 Y CA 1.707 59.854 58.100 0.077 0.000 1.179 165 Y CB -0.541 38.011 38.460 0.152 0.000 0.973 165 Y HN 0.225 nan 8.280 nan 0.000 0.519 166 K N 0.150 120.791 120.400 0.402 0.000 1.985 166 K HA -0.203 4.119 4.320 0.002 0.000 0.210 166 K C 2.429 179.124 176.600 0.158 0.000 1.047 166 K CA 2.006 58.478 56.287 0.308 0.000 0.932 166 K CB -0.315 32.283 32.500 0.162 0.000 0.716 166 K HN 0.407 nan 8.250 nan 0.000 0.439 167 S N 0.555 116.316 115.700 0.102 0.000 2.383 167 S HA -0.159 4.313 4.470 0.002 0.000 0.229 167 S C 1.600 176.232 174.600 0.052 0.000 1.030 167 S CA 1.336 59.571 58.200 0.058 0.000 1.002 167 S CB -0.360 62.863 63.200 0.039 0.000 0.829 167 S HN 0.381 nan 8.310 nan 0.000 0.467 168 E N 1.142 121.372 120.200 0.051 0.000 2.516 168 E HA 0.164 4.515 4.350 0.002 0.000 0.199 168 E C 1.210 177.827 176.600 0.027 0.000 1.069 168 E CA 0.165 56.569 56.400 0.007 0.000 0.876 168 E CB -0.660 28.997 29.700 -0.071 0.000 0.843 168 E HN 0.774 nan 8.360 nan 0.000 0.530 169 G N 2.260 111.109 108.800 0.082 0.000 2.203 169 G HA2 -0.356 3.606 3.960 0.002 0.000 0.263 169 G HA3 -0.356 3.606 3.960 0.002 0.000 0.263 169 G C -0.036 174.949 174.900 0.142 0.000 1.012 169 G CA 0.432 45.598 45.100 0.110 0.000 0.749 169 G HN 0.203 nan 8.290 nan 0.000 0.512 170 K N 0.179 120.658 120.400 0.131 0.000 2.382 170 K HA 0.108 4.430 4.320 0.002 0.000 0.275 170 K C 0.552 177.322 176.600 0.283 0.000 1.009 170 K CA -0.215 56.142 56.287 0.117 0.000 0.970 170 K CB 0.509 32.878 32.500 -0.218 0.000 0.934 170 K HN 0.326 nan 8.250 nan 0.000 0.479 171 N N 3.078 121.962 118.700 0.307 0.000 2.719 171 N HA 0.054 4.796 4.740 0.002 0.000 0.243 171 N C -1.035 174.630 175.510 0.259 0.000 1.104 171 N CA -0.373 52.859 53.050 0.303 0.000 0.981 171 N CB 0.534 39.144 38.487 0.204 0.000 1.290 171 N HN 0.151 nan 8.380 nan 0.000 0.513 172 V N 4.667 124.650 119.914 0.114 0.000 2.387 172 V HA -0.000 4.121 4.120 0.002 0.000 0.260 172 V C 1.641 177.749 176.094 0.023 0.000 1.054 172 V CA -0.297 61.932 62.300 -0.118 0.000 0.967 172 V CB 0.911 32.254 31.823 -0.801 0.000 1.036 172 V HN 0.473 nan 8.190 nan 0.000 0.481 173 V N 3.653 123.565 119.914 -0.003 0.000 2.295 173 V HA -0.074 4.048 4.120 0.002 0.000 0.246 173 V C 0.968 176.961 176.094 -0.169 0.000 1.049 173 V CA 1.752 64.017 62.300 -0.058 0.000 1.024 173 V CB -0.512 31.244 31.823 -0.111 0.000 0.648 173 V HN 0.980 nan 8.190 nan 0.000 0.447 174 S N -1.459 114.087 115.700 -0.257 0.000 2.542 174 S HA 0.775 5.246 4.470 0.002 0.000 0.276 174 S C -0.945 173.491 174.600 -0.274 0.000 1.148 174 S CA -0.159 57.730 58.200 -0.518 0.000 0.886 174 S CB 1.880 64.325 63.200 -1.260 0.000 1.109 174 S HN 0.817 nan 8.310 nan 0.000 0.458 175 A N 2.015 124.754 122.820 -0.135 0.000 2.311 175 A HA 0.753 5.074 4.320 0.002 0.000 0.306 175 A C -0.953 176.767 177.584 0.227 0.000 1.189 175 A CA -0.620 51.321 52.037 -0.162 0.000 0.791 175 A CB 0.815 19.457 19.000 -0.596 0.000 1.172 175 A HN 1.118 nan 8.150 nan 0.000 0.481 176 L N 2.014 123.328 121.223 0.151 0.000 2.275 176 L HA 0.631 4.972 4.340 0.002 0.000 0.288 176 L C -0.073 176.877 176.870 0.134 0.000 1.046 176 L CA -0.095 54.789 54.840 0.074 0.000 0.805 176 L CB 1.541 43.412 42.059 -0.314 0.000 1.193 176 L HN 0.754 nan 8.230 nan 0.000 0.426 177 Q N 4.538 124.438 119.800 0.166 0.000 2.293 177 Q HA 0.619 4.961 4.340 0.002 0.000 0.261 177 Q C -1.890 174.215 176.000 0.175 0.000 0.960 177 Q CA -0.110 55.843 55.803 0.250 0.000 0.882 177 Q CB 1.383 30.334 28.738 0.355 0.000 1.275 177 Q HN 0.740 nan 8.270 nan 0.000 0.445 178 L N 3.779 125.120 121.223 0.196 0.000 2.345 178 L HA 0.502 4.843 4.340 0.002 0.000 0.274 178 L C -1.000 175.938 176.870 0.114 0.000 0.999 178 L CA -0.624 54.290 54.840 0.122 0.000 0.849 178 L CB 1.676 43.797 42.059 0.104 0.000 1.220 178 L HN 0.619 nan 8.230 nan 0.000 0.422 179 D N 6.800 127.269 120.400 0.116 0.000 2.421 179 D HA 0.475 5.116 4.640 0.002 0.000 0.254 179 D C -0.506 175.862 176.300 0.113 0.000 1.238 179 D CA -0.198 53.880 54.000 0.130 0.000 0.919 179 D CB 1.050 42.012 40.800 0.270 0.000 1.152 179 D HN 0.446 nan 8.370 nan 0.000 0.552 180 M N 1.887 121.454 119.600 -0.055 0.000 4.033 180 M HA -0.175 4.306 4.480 0.002 0.000 0.157 180 M C 0.084 176.115 176.300 -0.449 0.000 1.530 180 M CA 0.605 55.805 55.300 -0.166 0.000 1.093 180 M CB -1.430 31.116 32.600 -0.090 0.000 1.345 180 M HN 0.454 nan 8.290 nan 0.000 0.208 181 T N -3.256 110.999 114.554 -0.499 0.000 3.111 181 T HA 0.271 4.623 4.350 0.002 0.000 0.284 181 T C 0.471 174.895 174.700 -0.460 0.000 0.983 181 T CA 0.104 61.578 62.100 -1.044 0.000 0.900 181 T CB 0.161 68.474 68.868 -0.924 0.000 1.132 181 T HN 0.586 nan 8.240 nan 0.000 0.531 182 N N 0.849 119.491 118.700 -0.098 0.000 2.338 182 N HA 0.258 5.000 4.740 0.002 0.000 0.251 182 N C -1.494 174.131 175.510 0.191 0.000 1.199 182 N CA -0.649 52.474 53.050 0.123 0.000 0.879 182 N CB 0.322 38.847 38.487 0.064 0.000 1.159 182 N HN 0.582 nan 8.380 nan 0.000 0.514 183 Y N 0.437 120.762 120.300 0.041 0.000 2.373 183 Y HA 0.310 4.862 4.550 0.003 0.000 0.327 183 Y C -0.505 175.190 175.900 -0.343 0.000 1.036 183 Y CA -1.109 56.913 58.100 -0.130 0.000 1.265 183 Y CB 0.683 39.084 38.460 -0.099 0.000 1.108 183 Y HN -0.157 nan 8.280 nan 0.000 0.471 184 K N 4.213 123.996 120.400 -1.028 0.000 2.083 184 K HA 0.220 4.542 4.320 0.002 0.000 0.246 184 K C 1.069 177.253 176.600 -0.694 0.000 1.160 184 K CA 0.559 56.202 56.287 -1.074 0.000 1.060 184 K CB -0.268 31.656 32.500 -0.961 0.000 1.417 184 K HN 0.984 nan 8.250 nan 0.000 0.329 185 G N 1.201 109.770 108.800 -0.384 0.000 2.650 185 G HA2 -0.058 3.904 3.960 0.002 0.000 0.214 185 G HA3 -0.058 3.904 3.960 0.002 0.000 0.214 185 G C 0.024 174.891 174.900 -0.055 0.000 1.136 185 G CA 0.031 45.064 45.100 -0.112 0.000 0.789 185 G HN 0.510 nan 8.290 nan 0.000 0.536 186 S N -1.940 113.722 115.700 -0.063 0.000 2.740 186 S HA 0.628 5.100 4.470 0.002 0.000 0.300 186 S C 1.269 175.849 174.600 -0.034 0.000 1.147 186 S CA -0.070 58.121 58.200 -0.014 0.000 0.871 186 S CB 1.581 64.812 63.200 0.051 0.000 1.173 186 S HN 0.195 nan 8.310 nan 0.000 0.510 187 A N 0.240 123.054 122.820 -0.010 0.000 1.902 187 A HA -0.017 4.304 4.320 0.002 0.000 0.217 187 A C 0.796 178.379 177.584 -0.002 0.000 1.181 187 A CA 1.322 53.350 52.037 -0.015 0.000 0.623 187 A CB -0.710 18.287 19.000 -0.005 0.000 0.818 187 A HN 0.739 nan 8.150 nan 0.000 0.443 188 Q N 0.509 120.321 119.800 0.020 0.000 2.474 188 Q HA 0.176 4.517 4.340 0.002 0.000 0.256 188 Q C 0.256 176.294 176.000 0.064 0.000 1.048 188 Q CA 0.581 56.400 55.803 0.027 0.000 0.922 188 Q CB 0.456 29.216 28.738 0.036 0.000 1.288 188 Q HN 0.439 nan 8.270 nan 0.000 0.484 189 D N -0.271 120.157 120.400 0.047 0.000 2.201 189 D HA 0.028 4.669 4.640 0.002 0.000 0.209 189 D C -0.177 176.110 176.300 -0.022 0.000 0.961 189 D CA 0.859 54.909 54.000 0.083 0.000 0.861 189 D CB 0.575 41.353 40.800 -0.037 0.000 0.997 189 D HN 0.178 nan 8.370 nan 0.000 0.486 190 V N 1.334 121.152 119.914 -0.160 0.000 2.709 190 V HA 0.320 4.441 4.120 0.002 0.000 0.308 190 V C -0.359 175.577 176.094 -0.263 0.000 1.062 190 V CA -0.786 61.303 62.300 -0.353 0.000 0.901 190 V CB 2.913 34.269 31.823 -0.778 0.000 1.003 190 V HN -0.238 nan 8.190 nan 0.000 0.425 191 V N 4.667 124.472 119.914 -0.182 0.000 2.376 191 V HA 0.469 4.590 4.120 0.002 0.000 0.287 191 V C -0.683 175.304 176.094 -0.178 0.000 1.015 191 V CA -0.491 61.751 62.300 -0.098 0.000 0.834 191 V CB 1.317 33.235 31.823 0.158 0.000 1.001 191 V HN 0.672 nan 8.190 nan 0.000 0.428 192 F N 4.890 124.736 119.950 -0.172 0.000 2.472 192 F HA 0.378 4.906 4.527 0.002 0.000 0.364 192 F C 0.675 176.477 175.800 0.003 0.000 1.090 192 F CA -0.479 57.438 58.000 -0.138 0.000 1.188 192 F CB 0.567 39.392 39.000 -0.292 0.000 1.105 192 F HN 0.236 nan 8.300 nan 0.000 0.536 193 I N 3.570 124.201 120.570 0.102 0.000 2.533 193 I HA -0.032 4.140 4.170 0.002 0.000 0.284 193 I C 1.516 177.664 176.117 0.053 0.000 1.109 193 I CA 0.301 61.604 61.300 0.005 0.000 1.412 193 I CB 0.761 38.628 38.000 -0.222 0.000 1.396 193 I HN 0.719 nan 8.210 nan 0.000 0.543 194 T N 1.006 115.613 114.554 0.087 0.000 3.057 194 T HA 0.026 4.377 4.350 0.002 0.000 0.254 194 T C 0.412 175.105 174.700 -0.011 0.000 1.094 194 T CA -0.316 61.830 62.100 0.077 0.000 1.088 194 T CB -0.138 68.793 68.868 0.106 0.000 0.934 194 T HN 0.607 nan 8.240 nan 0.000 0.497 195 D N 0.323 120.702 120.400 -0.035 0.000 2.175 195 D HA 0.151 4.792 4.640 0.002 0.000 0.248 195 D C -0.411 175.880 176.300 -0.015 0.000 1.047 195 D CA -1.027 52.921 54.000 -0.086 0.000 0.883 195 D CB 0.494 41.260 40.800 -0.056 0.000 1.180 195 D HN 0.277 nan 8.370 nan 0.000 0.438 196 Y N -1.099 119.002 120.300 -0.332 0.000 4.272 196 Y HA -0.266 4.285 4.550 0.002 0.000 0.232 196 Y C 0.523 176.089 175.900 -0.556 0.000 1.149 196 Y CA 1.195 58.914 58.100 -0.635 0.000 1.961 196 Y CB -2.228 36.124 38.460 -0.180 0.000 1.611 196 Y HN 0.828 nan 8.280 nan 0.000 0.682 197 T N -4.326 110.042 114.554 -0.309 0.000 2.838 197 T HA 0.584 4.935 4.350 0.002 0.000 0.292 197 T C -1.044 173.719 174.700 0.105 0.000 1.113 197 T CA -0.716 61.396 62.100 0.020 0.000 1.008 197 T CB 2.774 71.666 68.868 0.039 0.000 1.259 197 T HN 0.023 nan 8.240 nan 0.000 0.520 198 D N -0.031 120.509 120.400 0.234 0.000 2.280 198 D HA 0.429 5.070 4.640 0.002 0.000 0.236 198 D C 1.497 177.897 176.300 0.168 0.000 1.082 198 D CA -0.168 53.982 54.000 0.250 0.000 0.834 198 D CB 1.555 42.573 40.800 0.363 0.000 1.100 198 D HN 0.589 nan 8.370 nan 0.000 0.486 199 S N 2.900 118.667 115.700 0.112 0.000 2.402 199 S HA -0.184 4.288 4.470 0.002 0.000 0.229 199 S C 1.448 176.095 174.600 0.079 0.000 1.021 199 S CA 0.949 59.187 58.200 0.063 0.000 0.974 199 S CB -0.360 62.856 63.200 0.026 0.000 0.800 199 S HN 0.600 nan 8.310 nan 0.000 0.484 200 N N 0.267 119.043 118.700 0.126 0.000 2.142 200 N HA 0.046 4.787 4.740 0.002 0.000 0.186 200 N C 1.481 177.138 175.510 0.246 0.000 1.023 200 N CA 1.260 54.395 53.050 0.143 0.000 0.852 200 N CB -0.272 38.289 38.487 0.123 0.000 0.998 200 N HN 0.382 nan 8.380 nan 0.000 0.424 201 F N 1.852 121.862 119.950 0.099 0.000 2.113 201 F HA -0.057 4.471 4.527 0.002 0.000 0.297 201 F C 2.169 178.039 175.800 0.116 0.000 1.103 201 F CA 1.236 59.328 58.000 0.154 0.000 1.248 201 F CB -0.994 38.092 39.000 0.143 0.000 0.999 201 F HN -0.085 nan 8.300 nan 0.000 0.475 202 T N 0.805 115.296 114.554 -0.104 0.000 2.708 202 T HA -0.191 4.160 4.350 0.002 0.000 0.266 202 T C 1.900 176.360 174.700 -0.400 0.000 1.037 202 T CA 1.583 63.469 62.100 -0.357 0.000 1.146 202 T CB -0.222 68.560 68.868 -0.144 0.000 0.865 202 T HN 0.241 nan 8.240 nan 0.000 0.435 203 Q N -0.063 119.660 119.800 -0.127 0.000 2.119 203 Q HA -0.057 4.284 4.340 0.002 0.000 0.201 203 Q C 2.046 177.999 176.000 -0.078 0.000 0.972 203 Q CA 1.136 56.881 55.803 -0.097 0.000 0.847 203 Q CB -0.553 28.186 28.738 0.002 0.000 0.903 203 Q HN 0.714 nan 8.270 nan 0.000 0.433 204 Y N 1.380 121.639 120.300 -0.068 0.000 2.165 204 Y HA -0.215 4.337 4.550 0.003 0.000 0.286 204 Y C 1.946 177.807 175.900 -0.065 0.000 1.155 204 Y CA 1.369 59.475 58.100 0.010 0.000 1.164 204 Y CB -0.506 38.059 38.460 0.175 0.000 0.978 204 Y HN 0.015 nan 8.280 nan 0.000 0.513 205 L N -0.087 120.909 121.223 -0.378 0.000 2.131 205 L HA -0.207 4.135 4.340 0.002 0.000 0.210 205 L C 2.576 179.095 176.870 -0.585 0.000 1.092 205 L CA 1.865 56.389 54.840 -0.527 0.000 0.759 205 L CB -1.146 40.616 42.059 -0.496 0.000 0.903 205 L HN 0.420 nan 8.230 nan 0.000 0.435 206 T N -3.340 110.747 114.554 -0.778 0.000 2.867 206 T HA -0.212 4.139 4.350 0.002 0.000 0.268 206 T C 1.736 176.185 174.700 -0.420 0.000 1.057 206 T CA 1.028 62.619 62.100 -0.849 0.000 1.136 206 T CB -0.239 68.221 68.868 -0.680 0.000 0.874 206 T HN 0.395 nan 8.240 nan 0.000 0.466 207 Q N 0.697 120.325 119.800 -0.288 0.000 2.079 207 Q HA 0.164 4.505 4.340 0.002 0.000 0.200 207 Q C 2.445 178.309 176.000 -0.227 0.000 0.974 207 Q CA 1.092 56.790 55.803 -0.176 0.000 0.840 207 Q CB -0.415 28.263 28.738 -0.100 0.000 0.898 207 Q HN 0.468 nan 8.270 nan 0.000 0.430 208 L N 0.040 121.074 121.223 -0.315 0.000 2.083 208 L HA -0.182 4.159 4.340 0.002 0.000 0.209 208 L C 2.474 179.290 176.870 -0.090 0.000 1.083 208 L CA 0.731 55.459 54.840 -0.186 0.000 0.752 208 L CB -0.327 41.636 42.059 -0.160 0.000 0.899 208 L HN 0.384 nan 8.230 nan 0.000 0.433 209 M N -0.582 118.938 119.600 -0.133 0.000 2.067 209 M HA -0.225 4.256 4.480 0.002 0.000 0.260 209 M C 1.924 178.224 176.300 0.000 0.000 1.069 209 M CA 1.765 57.032 55.300 -0.055 0.000 1.117 209 M CB -0.920 31.589 32.600 -0.151 0.000 1.334 209 M HN 0.243 nan 8.290 nan 0.000 0.407 210 D N 0.196 120.595 120.400 -0.002 0.000 2.116 210 D HA -0.208 4.434 4.640 0.002 0.000 0.193 210 D C 1.867 178.111 176.300 -0.093 0.000 0.998 210 D CA 1.600 55.611 54.000 0.018 0.000 0.836 210 D CB -0.343 40.474 40.800 0.027 0.000 0.951 210 D HN 0.394 nan 8.370 nan 0.000 0.449 211 E N -0.789 119.268 120.200 -0.238 0.000 2.152 211 E HA -0.130 4.221 4.350 0.002 0.000 0.192 211 E C 1.177 177.435 176.600 -0.570 0.000 0.983 211 E CA 1.045 57.153 56.400 -0.487 0.000 0.818 211 E CB -0.006 29.217 29.700 -0.795 0.000 0.758 211 E HN 0.342 nan 8.360 nan 0.000 0.467 212 Y N -1.429 118.856 120.300 -0.025 0.000 2.526 212 Y HA 0.366 4.917 4.550 0.002 0.000 0.265 212 Y C 0.387 176.277 175.900 -0.017 0.000 1.092 212 Y CA -0.130 57.956 58.100 -0.022 0.000 1.277 212 Y CB 0.762 39.203 38.460 -0.031 0.000 1.228 212 Y HN -0.121 nan 8.280 nan 0.000 0.507 213 L N 2.382 123.670 121.223 0.110 0.000 2.839 213 L HA 0.332 4.673 4.340 0.002 0.000 0.259 213 L C -1.741 175.159 176.870 0.050 0.000 1.369 213 L CA -0.950 53.926 54.840 0.059 0.000 0.845 213 L CB 0.946 43.016 42.059 0.018 0.000 1.181 213 L HN -0.139 nan 8.230 nan 0.000 0.529 214 P HA -0.189 nan 4.420 nan 0.000 0.218 214 P C 1.334 178.651 177.300 0.028 0.000 1.148 214 P CA 1.465 64.585 63.100 0.034 0.000 0.822 214 P CB 0.307 32.015 31.700 0.013 0.000 0.784 215 S N -0.104 115.609 115.700 0.022 0.000 2.399 215 S HA -0.067 4.404 4.470 0.002 0.000 0.231 215 S C 1.317 175.922 174.600 0.008 0.000 1.022 215 S CA 0.456 58.663 58.200 0.012 0.000 0.983 215 S CB -1.352 61.855 63.200 0.011 0.000 0.803 215 S HN 0.089 nan 8.310 nan 0.000 0.480 216 L N 2.608 123.841 121.223 0.016 0.000 2.417 216 L HA 0.343 4.685 4.340 0.002 0.000 0.268 216 L C 0.631 177.518 176.870 0.028 0.000 1.158 216 L CA -0.382 54.464 54.840 0.011 0.000 0.819 216 L CB 0.559 42.609 42.059 -0.015 0.000 1.112 216 L HN 0.284 nan 8.230 nan 0.000 0.458 217 T N -0.946 113.605 114.554 -0.005 0.000 2.888 217 T HA 0.649 5.001 4.350 0.002 0.000 0.284 217 T C -0.735 173.954 174.700 -0.019 0.000 1.017 217 T CA -0.643 61.409 62.100 -0.079 0.000 1.022 217 T CB 1.556 70.374 68.868 -0.085 0.000 1.013 217 T HN 0.470 nan 8.240 nan 0.000 0.465 218 Y N -0.526 119.756 120.300 -0.030 0.000 2.609 218 Y HA 0.917 5.468 4.550 0.002 0.000 0.342 218 Y C -0.045 175.814 175.900 -0.070 0.000 1.058 218 Y CA -1.357 56.693 58.100 -0.083 0.000 1.055 218 Y CB 1.187 39.619 38.460 -0.047 0.000 1.292 218 Y HN 1.034 nan 8.280 nan 0.000 0.476 219 G N 0.378 109.208 108.800 0.050 0.000 2.975 219 G HA2 0.726 4.687 3.960 0.002 0.000 0.291 219 G HA3 0.726 4.687 3.960 0.002 0.000 0.291 219 G C -2.237 172.520 174.900 -0.238 0.000 1.334 219 G CA -1.080 44.052 45.100 0.053 0.000 0.843 219 G HN 0.489 nan 8.290 nan 0.000 0.548 220 F N -0.937 119.159 119.950 0.243 0.000 2.629 220 F HA 0.752 5.281 4.527 0.003 0.000 0.316 220 F C -0.323 175.579 175.800 0.170 0.000 1.081 220 F CA -0.710 57.426 58.000 0.226 0.000 0.954 220 F CB 2.884 41.994 39.000 0.183 0.000 1.337 220 F HN 0.433 nan 8.300 nan 0.000 0.474 221 D N -1.048 119.546 120.400 0.322 0.000 2.738 221 D HA 0.448 5.089 4.640 0.002 0.000 0.308 221 D C -1.482 174.878 176.300 0.100 0.000 1.311 221 D CA -0.142 53.985 54.000 0.212 0.000 0.799 221 D CB 2.297 43.248 40.800 0.252 0.000 1.332 221 D HN 0.622 nan 8.370 nan 0.000 0.441 222 T N -2.497 112.057 114.554 0.001 0.000 2.901 222 T HA 0.496 4.848 4.350 0.002 0.000 0.293 222 T C 0.684 175.118 174.700 -0.444 0.000 1.084 222 T CA -0.462 61.557 62.100 -0.134 0.000 1.008 222 T CB 1.141 69.966 68.868 -0.071 0.000 1.170 222 T HN 0.427 nan 8.240 nan 0.000 0.509 223 c N -0.096 118.138 118.600 -0.610 0.000 2.558 223 c HA 0.633 5.204 4.570 0.002 0.000 0.288 223 c C 2.385 176.162 174.090 -0.521 0.000 1.338 223 c CA 0.691 56.282 56.329 -1.229 0.000 1.760 223 c CB -0.993 40.860 42.510 -1.096 0.000 2.159 223 c HN 1.353 nan 8.230 nan 0.000 0.518 224 G N -0.298 108.405 108.800 -0.162 0.000 2.194 224 G HA2 -0.190 3.771 3.960 0.002 0.000 0.236 224 G HA3 -0.190 3.771 3.960 0.002 0.000 0.236 224 G C -0.086 174.980 174.900 0.276 0.000 0.987 224 G CA 0.632 45.783 45.100 0.086 0.000 0.635 224 G HN 0.881 nan 8.290 nan 0.000 0.520 225 Y N -3.654 116.663 120.300 0.028 0.000 2.853 225 Y HA 0.763 5.315 4.550 0.002 0.000 0.326 225 Y C 0.017 175.776 175.900 -0.235 0.000 1.384 225 Y CA -1.387 56.742 58.100 0.048 0.000 1.077 225 Y CB 0.646 39.090 38.460 -0.028 0.000 1.395 225 Y HN 0.955 nan 8.280 nan 0.000 0.451 226 A N 0.822 123.224 122.820 -0.697 0.000 2.990 226 A HA 0.355 4.676 4.320 0.002 0.000 0.282 226 A C 1.009 178.161 177.584 -0.720 0.000 1.688 226 A CA 0.063 51.415 52.037 -1.142 0.000 1.391 226 A CB -1.815 16.588 19.000 -0.996 0.000 1.112 226 A HN 1.200 nan 8.150 nan 0.000 0.588 227 c N -0.326 117.683 118.600 -0.986 0.000 2.456 227 c HA 0.383 4.954 4.570 0.002 0.000 0.279 227 c C 1.110 175.040 174.090 -0.267 0.000 1.427 227 c CA 0.380 56.264 56.329 -0.741 0.000 1.778 227 c CB -1.476 40.486 42.510 -0.914 0.000 1.842 227 c HN 0.631 nan 8.230 nan 0.000 0.531 228 S N -0.794 114.712 115.700 -0.323 0.000 2.643 228 S HA 0.265 4.737 4.470 0.002 0.000 0.270 228 S C -0.174 174.155 174.600 -0.453 0.000 1.166 228 S CA -0.358 57.730 58.200 -0.187 0.000 0.815 228 S CB 0.950 64.268 63.200 0.196 0.000 1.139 228 S HN 0.370 nan 8.310 nan 0.000 0.472 229 D N 0.911 121.194 120.400 -0.195 0.000 2.280 229 D HA -0.195 4.446 4.640 0.002 0.000 0.206 229 D C 1.416 177.630 176.300 -0.142 0.000 0.988 229 D CA 2.057 55.884 54.000 -0.288 0.000 0.886 229 D CB -0.430 40.128 40.800 -0.403 0.000 0.914 229 D HN 0.806 nan 8.370 nan 0.000 0.473 230 H N 0.314 119.452 119.070 0.114 0.000 2.457 230 H HA 0.089 4.646 4.556 0.003 0.000 0.297 230 H C 2.025 177.495 175.328 0.237 0.000 1.092 230 H CA 1.341 57.539 56.048 0.250 0.000 1.309 230 H CB -0.314 29.548 29.762 0.166 0.000 1.382 230 H HN 0.126 nan 8.280 nan 0.000 0.535 231 A N 0.953 123.459 122.820 -0.523 0.000 1.902 231 A HA -0.183 4.139 4.320 0.002 0.000 0.217 231 A C 2.513 180.067 177.584 -0.050 0.000 1.181 231 A CA 1.598 53.481 52.037 -0.257 0.000 0.623 231 A CB -0.858 17.755 19.000 -0.645 0.000 0.818 231 A HN 0.486 nan 8.150 nan 0.000 0.443 232 S N -1.047 114.521 115.700 -0.220 0.000 2.359 232 S HA -0.226 4.245 4.470 0.002 0.000 0.224 232 S C 1.594 176.052 174.600 -0.236 0.000 1.035 232 S CA 1.555 59.572 58.200 -0.305 0.000 1.018 232 S CB -0.562 62.306 63.200 -0.553 0.000 0.876 232 S HN 0.790 nan 8.310 nan 0.000 0.448 233 W N 0.801 122.135 121.300 0.057 0.000 2.402 233 W HA -0.060 4.601 4.660 0.003 0.000 0.286 233 W C 2.508 179.187 176.519 0.267 0.000 1.221 233 W CA 1.053 58.520 57.345 0.204 0.000 1.257 233 W CB -0.539 29.038 29.460 0.194 0.000 1.120 233 W HN 0.454 nan 8.180 nan 0.000 0.551 234 H N 0.253 119.521 119.070 0.330 0.000 2.299 234 H HA -0.090 4.467 4.556 0.002 0.000 0.302 234 H C 1.614 177.037 175.328 0.159 0.000 1.078 234 H CA 2.283 58.492 56.048 0.268 0.000 1.323 234 H CB -0.577 29.358 29.762 0.290 0.000 1.381 234 H HN 0.099 nan 8.280 nan 0.000 0.498 235 N N -0.407 118.349 118.700 0.093 0.000 2.453 235 N HA -0.058 4.684 4.740 0.002 0.000 0.183 235 N C 1.356 176.819 175.510 -0.077 0.000 1.041 235 N CA 0.412 53.450 53.050 -0.019 0.000 0.900 235 N CB 0.048 38.556 38.487 0.036 0.000 0.961 235 N HN 0.409 nan 8.380 nan 0.000 0.443 236 A N 0.360 123.151 122.820 -0.049 0.000 2.251 236 A HA 0.338 4.660 4.320 0.002 0.000 0.209 236 A C 1.527 178.962 177.584 -0.249 0.000 1.187 236 A CA 0.652 52.640 52.037 -0.083 0.000 0.823 236 A CB -0.095 18.930 19.000 0.041 0.000 0.846 236 A HN 0.291 nan 8.150 nan 0.000 0.486 237 G N -2.364 106.307 108.800 -0.214 0.000 2.131 237 G HA2 -0.239 3.722 3.960 0.002 0.000 0.223 237 G HA3 -0.239 3.722 3.960 0.002 0.000 0.223 237 G C -0.206 174.531 174.900 -0.272 0.000 0.990 237 G CA 0.236 45.161 45.100 -0.291 0.000 0.671 237 G HN 0.390 nan 8.290 nan 0.000 0.521 238 Y N -0.344 120.048 120.300 0.152 0.000 2.496 238 Y HA 0.582 5.133 4.550 0.002 0.000 0.331 238 Y C -2.099 173.946 175.900 0.241 0.000 1.140 238 Y CA -2.818 55.410 58.100 0.213 0.000 1.166 238 Y CB 1.364 40.031 38.460 0.346 0.000 1.249 238 Y HN -0.077 nan 8.280 nan 0.000 0.479 239 P HA 0.250 nan 4.420 nan 0.000 0.275 239 P C -1.123 176.457 177.300 0.468 0.000 1.276 239 P CA 0.108 63.414 63.100 0.344 0.000 0.782 239 P CB 0.311 32.095 31.700 0.140 0.000 0.851 240 A N 3.357 126.531 122.820 0.589 0.000 2.337 240 A HA 0.900 5.221 4.320 0.002 0.000 0.331 240 A C -0.657 177.219 177.584 0.487 0.000 1.137 240 A CA -0.594 51.798 52.037 0.592 0.000 0.807 240 A CB 1.390 20.732 19.000 0.570 0.000 1.250 240 A HN 0.487 nan 8.150 nan 0.000 0.468 241 A N 0.942 123.928 122.820 0.276 0.000 2.574 241 A HA 0.735 5.057 4.320 0.002 0.000 0.297 241 A C -0.929 176.598 177.584 -0.096 0.000 1.062 241 A CA -0.208 51.739 52.037 -0.149 0.000 0.686 241 A CB 1.247 19.644 19.000 -1.005 0.000 1.285 241 A HN 1.484 nan 8.150 nan 0.000 0.403 242 M N 3.974 123.492 119.600 -0.137 0.000 2.073 242 M HA 0.375 4.856 4.480 0.002 0.000 0.261 242 M C -2.854 173.418 176.300 -0.048 0.000 0.928 242 M CA -1.759 53.459 55.300 -0.137 0.000 1.006 242 M CB 2.222 34.561 32.600 -0.435 0.000 1.893 242 M HN 0.391 nan 8.290 nan 0.000 0.440 243 P HA 0.121 nan 4.420 nan 0.000 0.279 243 P C -1.096 176.287 177.300 0.138 0.000 1.318 243 P CA 0.003 62.958 63.100 -0.241 0.000 0.819 243 P CB 0.080 31.559 31.700 -0.370 0.000 0.927 244 F N 3.899 123.810 119.950 -0.065 0.000 2.371 244 F HA 0.116 4.644 4.527 0.003 0.000 0.329 244 F C 1.838 177.715 175.800 0.129 0.000 1.107 244 F CA -0.911 57.086 58.000 -0.004 0.000 1.137 244 F CB 1.150 40.166 39.000 0.028 0.000 1.214 244 F HN 0.377 nan 8.300 nan 0.000 0.536 245 E N 0.893 120.644 120.200 -0.749 0.000 2.204 245 E HA -0.015 4.337 4.350 0.002 0.000 0.195 245 E C 0.105 176.729 176.600 0.040 0.000 0.990 245 E CA 1.133 57.309 56.400 -0.373 0.000 0.821 245 E CB -0.136 29.252 29.700 -0.521 0.000 0.750 245 E HN 0.463 nan 8.360 nan 0.000 0.477 246 S N -1.383 114.198 115.700 -0.199 0.000 2.727 246 S HA 0.431 4.902 4.470 0.002 0.000 0.278 246 S C -0.788 173.986 174.600 0.290 0.000 1.186 246 S CA -1.287 56.968 58.200 0.091 0.000 0.836 246 S CB 1.257 64.515 63.200 0.097 0.000 1.186 246 S HN -0.104 nan 8.310 nan 0.000 0.499 247 K N 0.333 120.892 120.400 0.266 0.000 2.319 247 K HA 0.340 4.661 4.320 0.002 0.000 0.265 247 K C 0.743 177.625 176.600 0.470 0.000 1.000 247 K CA -0.606 55.878 56.287 0.328 0.000 0.943 247 K CB -0.099 32.529 32.500 0.212 0.000 0.950 247 K HN 0.669 nan 8.250 nan 0.000 0.485 248 F N 2.153 122.313 119.950 0.351 0.000 2.161 248 F HA -0.206 4.322 4.527 0.002 0.000 0.300 248 F C 1.484 177.410 175.800 0.211 0.000 1.089 248 F CA 1.662 59.907 58.000 0.409 0.000 1.282 248 F CB 0.115 39.264 39.000 0.248 0.000 1.010 248 F HN 0.567 nan 8.300 nan 0.000 0.485 249 N N 0.015 118.766 118.700 0.086 0.000 2.449 249 N HA -0.063 4.679 4.740 0.002 0.000 0.191 249 N C 0.056 175.460 175.510 -0.177 0.000 1.161 249 N CA 0.638 53.607 53.050 -0.135 0.000 0.863 249 N CB -0.043 38.446 38.487 0.004 0.000 0.980 249 N HN 0.381 nan 8.380 nan 0.000 0.458 250 D N -0.831 119.513 120.400 -0.093 0.000 2.520 250 D HA 0.005 4.647 4.640 0.002 0.000 0.223 250 D C 0.291 176.632 176.300 0.069 0.000 1.186 250 D CA -0.232 53.757 54.000 -0.018 0.000 0.821 250 D CB 0.113 40.955 40.800 0.069 0.000 1.072 250 D HN 0.262 nan 8.370 nan 0.000 0.518 251 Y N 1.122 121.456 120.300 0.058 0.000 2.459 251 Y HA 0.118 4.669 4.550 0.002 0.000 0.349 251 Y C 0.610 176.380 175.900 -0.216 0.000 1.266 251 Y CA -1.243 56.861 58.100 0.007 0.000 1.483 251 Y CB -0.412 38.116 38.460 0.112 0.000 1.362 251 Y HN -0.236 nan 8.280 nan 0.000 0.628 252 N N 4.200 122.777 118.700 -0.205 0.000 2.068 252 N HA -0.096 4.646 4.740 0.002 0.000 0.290 252 N C -1.611 173.680 175.510 -0.365 0.000 1.372 252 N CA -0.528 51.953 53.050 -0.949 0.000 0.863 252 N CB 0.483 38.599 38.487 -0.618 0.000 1.174 252 N HN 0.573 nan 8.380 nan 0.000 0.494 253 P HA -0.113 nan 4.420 nan 0.000 0.231 253 P C 0.269 177.492 177.300 -0.128 0.000 1.158 253 P CA 1.054 64.032 63.100 -0.203 0.000 0.763 253 P CB 0.282 31.883 31.700 -0.166 0.000 0.805 254 R N -0.051 120.353 120.500 -0.161 0.000 2.393 254 R HA 0.240 4.582 4.340 0.002 0.000 0.244 254 R C 1.186 177.459 176.300 -0.046 0.000 0.920 254 R CA -0.363 55.690 56.100 -0.079 0.000 1.076 254 R CB -0.470 29.788 30.300 -0.071 0.000 1.119 254 R HN 0.313 nan 8.270 nan 0.000 0.524 255 I N -1.354 119.171 120.570 -0.075 0.000 2.813 255 I HA -0.036 4.135 4.170 0.002 0.000 0.287 255 I C -0.122 176.009 176.117 0.023 0.000 1.196 255 I CA 0.259 61.509 61.300 -0.084 0.000 1.421 255 I CB 0.214 38.059 38.000 -0.257 0.000 1.365 255 I HN 0.522 nan 8.210 nan 0.000 0.591 256 H N 0.559 119.648 119.070 0.032 0.000 2.992 256 H HA -0.163 4.394 4.556 0.002 0.000 0.266 256 H C -0.115 175.229 175.328 0.027 0.000 1.200 256 H CA 0.519 56.587 56.048 0.033 0.000 1.135 256 H CB -1.693 28.090 29.762 0.036 0.000 1.282 256 H HN 1.009 nan 8.280 nan 0.000 0.351 257 T N -3.924 110.707 114.554 0.129 0.000 2.887 257 T HA 0.333 4.684 4.350 0.002 0.000 0.292 257 T C 1.444 176.180 174.700 0.059 0.000 1.087 257 T CA -0.251 61.896 62.100 0.078 0.000 1.009 257 T CB 1.948 70.846 68.868 0.050 0.000 1.203 257 T HN 0.163 nan 8.240 nan 0.000 0.518 258 T N -1.285 113.295 114.554 0.043 0.000 3.051 258 T HA -0.061 4.291 4.350 0.002 0.000 0.269 258 T C 1.129 175.845 174.700 0.026 0.000 1.127 258 T CA 0.657 62.777 62.100 0.033 0.000 1.107 258 T CB -0.336 68.547 68.868 0.024 0.000 0.898 258 T HN 0.522 nan 8.240 nan 0.000 0.517 259 Q N 1.103 120.917 119.800 0.023 0.000 2.280 259 Q HA 0.183 4.525 4.340 0.002 0.000 0.201 259 Q C 0.145 176.152 176.000 0.011 0.000 0.890 259 Q CA 0.103 55.915 55.803 0.015 0.000 0.947 259 Q CB 0.036 28.778 28.738 0.008 0.000 1.081 259 Q HN 0.563 nan 8.270 nan 0.000 0.502 260 D N 2.236 122.648 120.400 0.019 0.000 2.608 260 D HA 0.018 4.659 4.640 0.002 0.000 0.224 260 D C -0.336 175.976 176.300 0.020 0.000 1.123 260 D CA 0.096 54.103 54.000 0.013 0.000 1.030 260 D CB 0.017 40.835 40.800 0.029 0.000 1.093 260 D HN 0.070 nan 8.370 nan 0.000 0.497 261 T N -1.147 113.418 114.554 0.018 0.000 2.949 261 T HA 0.224 4.575 4.350 0.002 0.000 0.287 261 T C 1.177 175.893 174.700 0.028 0.000 1.034 261 T CA -0.954 61.158 62.100 0.020 0.000 1.018 261 T CB 1.364 70.242 68.868 0.016 0.000 1.135 261 T HN 0.039 nan 8.240 nan 0.000 0.532 262 L N 1.450 122.689 121.223 0.026 0.000 2.079 262 L HA 0.113 4.455 4.340 0.002 0.000 0.210 262 L C 2.703 179.597 176.870 0.040 0.000 1.081 262 L CA 2.374 57.235 54.840 0.035 0.000 0.752 262 L CB -1.570 40.506 42.059 0.029 0.000 0.896 262 L HN 0.933 nan 8.230 nan 0.000 0.433 263 A N -0.447 122.392 122.820 0.031 0.000 1.940 263 A HA -0.228 4.093 4.320 0.002 0.000 0.219 263 A C 2.031 179.642 177.584 0.045 0.000 1.176 263 A CA 1.990 54.046 52.037 0.031 0.000 0.631 263 A CB -0.705 18.308 19.000 0.022 0.000 0.814 263 A HN 0.638 nan 8.150 nan 0.000 0.446 264 N N -0.210 118.521 118.700 0.052 0.000 2.446 264 N HA -0.023 4.719 4.740 0.002 0.000 0.179 264 N C 1.324 176.928 175.510 0.156 0.000 1.054 264 N CA 1.033 54.130 53.050 0.079 0.000 0.905 264 N CB -0.030 38.483 38.487 0.043 0.000 0.973 264 N HN 0.681 nan 8.380 nan 0.000 0.448 265 S N -0.033 115.749 115.700 0.136 0.000 3.161 265 S HA 0.162 4.633 4.470 0.002 0.000 0.214 265 S C -0.005 174.660 174.600 0.109 0.000 1.105 265 S CA -0.441 57.882 58.200 0.206 0.000 1.369 265 S CB 0.100 63.383 63.200 0.138 0.000 0.959 265 S HN -0.026 nan 8.310 nan 0.000 0.572 266 D N 1.955 122.401 120.400 0.077 0.000 2.473 266 D HA 0.484 5.125 4.640 0.002 0.000 0.226 266 D C -2.172 174.156 176.300 0.047 0.000 1.089 266 D CA -2.595 51.430 54.000 0.041 0.000 0.883 266 D CB 1.208 42.039 40.800 0.051 0.000 1.029 266 D HN -0.013 nan 8.370 nan 0.000 0.517 267 P HA -0.113 nan 4.420 nan 0.000 0.223 267 P C 1.122 178.442 177.300 0.033 0.000 1.144 267 P CA 1.163 64.283 63.100 0.032 0.000 0.783 267 P CB 0.169 31.884 31.700 0.024 0.000 0.771 268 T N -5.915 108.658 114.554 0.033 0.000 3.054 268 T HA 0.221 4.573 4.350 0.002 0.000 0.259 268 T C 1.724 176.452 174.700 0.046 0.000 1.092 268 T CA 0.710 62.830 62.100 0.034 0.000 1.121 268 T CB -0.952 67.933 68.868 0.027 0.000 0.912 268 T HN 0.194 nan 8.240 nan 0.000 0.489 269 G N 0.716 109.552 108.800 0.060 0.000 2.162 269 G HA2 -0.334 3.628 3.960 0.002 0.000 0.260 269 G HA3 -0.334 3.628 3.960 0.002 0.000 0.260 269 G C 1.125 176.077 174.900 0.088 0.000 0.976 269 G CA 0.691 45.836 45.100 0.074 0.000 0.655 269 G HN 0.572 nan 8.290 nan 0.000 0.533 270 S N -0.355 115.397 115.700 0.087 0.000 2.353 270 S HA -0.164 4.307 4.470 0.002 0.000 0.222 270 S C 1.807 176.495 174.600 0.147 0.000 1.035 270 S CA 1.862 60.117 58.200 0.091 0.000 1.025 270 S CB -0.368 62.876 63.200 0.073 0.000 0.902 270 S HN 0.735 nan 8.310 nan 0.000 0.440 271 H N 1.642 120.749 119.070 0.063 0.000 2.321 271 H HA 0.062 4.620 4.556 0.002 0.000 0.300 271 H C 2.166 177.654 175.328 0.266 0.000 1.087 271 H CA 1.592 57.720 56.048 0.134 0.000 1.319 271 H CB -0.696 29.118 29.762 0.087 0.000 1.379 271 H HN 0.324 nan 8.280 nan 0.000 0.501 272 A N 0.637 123.569 122.820 0.187 0.000 1.933 272 A HA -0.194 4.127 4.320 0.002 0.000 0.218 272 A C 2.314 179.998 177.584 0.167 0.000 1.175 272 A CA 1.764 53.886 52.037 0.141 0.000 0.628 272 A CB -0.582 18.463 19.000 0.076 0.000 0.814 272 A HN 0.494 nan 8.150 nan 0.000 0.444 273 K N 0.119 120.586 120.400 0.111 0.000 2.103 273 K HA -0.222 4.100 4.320 0.002 0.000 0.207 273 K C 1.929 178.550 176.600 0.035 0.000 1.048 273 K CA 1.833 58.161 56.287 0.070 0.000 0.930 273 K CB -0.175 32.355 32.500 0.050 0.000 0.716 273 K HN 0.518 nan 8.250 nan 0.000 0.444 274 K N -0.169 120.223 120.400 -0.013 0.000 2.020 274 K HA -0.170 4.152 4.320 0.002 0.000 0.212 274 K C 2.002 178.446 176.600 -0.259 0.000 1.050 274 K CA 2.137 58.310 56.287 -0.190 0.000 0.929 274 K CB -0.361 31.901 32.500 -0.395 0.000 0.714 274 K HN 0.092 nan 8.250 nan 0.000 0.443 275 F N 1.310 121.164 119.950 -0.160 0.000 2.171 275 F HA -0.163 4.366 4.527 0.002 0.000 0.300 275 F C 2.578 178.345 175.800 -0.056 0.000 1.090 275 F CA 1.175 59.094 58.000 -0.135 0.000 1.293 275 F CB -0.964 37.938 39.000 -0.162 0.000 1.013 275 F HN 0.017 nan 8.300 nan 0.000 0.486 276 T N -0.568 114.071 114.554 0.143 0.000 2.777 276 T HA -0.173 4.178 4.350 0.002 0.000 0.266 276 T C 1.895 176.630 174.700 0.057 0.000 1.040 276 T CA 1.281 63.441 62.100 0.100 0.000 1.141 276 T CB -0.281 68.638 68.868 0.084 0.000 0.868 276 T HN 0.345 nan 8.240 nan 0.000 0.444 277 Q N 0.277 120.090 119.800 0.021 0.000 2.119 277 Q HA 0.003 4.344 4.340 0.002 0.000 0.201 277 Q C 2.368 178.368 176.000 0.001 0.000 0.972 277 Q CA 0.897 56.701 55.803 0.002 0.000 0.847 277 Q CB -0.358 28.373 28.738 -0.011 0.000 0.903 277 Q HN 0.342 nan 8.270 nan 0.000 0.433 278 L N 0.658 121.871 121.223 -0.017 0.000 2.056 278 L HA 0.002 4.344 4.340 0.002 0.000 0.207 278 L C 2.083 179.002 176.870 0.082 0.000 1.078 278 L CA 2.236 57.076 54.840 -0.000 0.000 0.749 278 L CB -0.987 41.018 42.059 -0.090 0.000 0.901 278 L HN 0.131 nan 8.230 nan 0.000 0.433 279 G N -0.349 108.511 108.800 0.099 0.000 2.422 279 G HA2 -0.265 3.696 3.960 0.002 0.000 0.218 279 G HA3 -0.265 3.696 3.960 0.002 0.000 0.218 279 G C 1.560 176.590 174.900 0.217 0.000 1.146 279 G CA 0.953 46.166 45.100 0.188 0.000 0.769 279 G HN 0.415 nan 8.290 nan 0.000 0.547 280 L N 1.329 122.616 121.223 0.106 0.000 2.027 280 L HA 0.216 4.557 4.340 0.002 0.000 0.206 280 L C 3.062 179.919 176.870 -0.021 0.000 1.074 280 L CA 2.120 56.983 54.840 0.039 0.000 0.745 280 L CB -0.794 41.274 42.059 0.015 0.000 0.898 280 L HN 0.219 nan 8.230 nan 0.000 0.433 281 A N -1.244 121.553 122.820 -0.037 0.000 1.902 281 A HA -0.301 4.020 4.320 0.002 0.000 0.217 281 A C 2.314 179.920 177.584 0.036 0.000 1.181 281 A CA 1.878 53.837 52.037 -0.130 0.000 0.623 281 A CB -1.263 17.670 19.000 -0.112 0.000 0.818 281 A HN 0.680 nan 8.150 nan 0.000 0.443 282 Y N 0.769 121.084 120.300 0.025 0.000 2.181 282 Y HA -0.097 4.454 4.550 0.002 0.000 0.288 282 Y C 2.528 178.499 175.900 0.118 0.000 1.146 282 Y CA 1.235 59.414 58.100 0.132 0.000 1.164 282 Y CB -0.719 37.845 38.460 0.172 0.000 0.982 282 Y HN 0.306 nan 8.280 nan 0.000 0.515 283 A N 0.992 123.736 122.820 -0.127 0.000 1.835 283 A HA -0.167 4.154 4.320 0.002 0.000 0.215 283 A C 2.359 179.822 177.584 -0.202 0.000 1.199 283 A CA 2.173 54.049 52.037 -0.267 0.000 0.615 283 A CB -1.270 17.645 19.000 -0.141 0.000 0.838 283 A HN 0.561 nan 8.150 nan 0.000 0.444 284 I N -0.368 120.047 120.570 -0.257 0.000 2.091 284 I HA -0.299 3.872 4.170 0.002 0.000 0.239 284 I C 2.672 178.778 176.117 -0.018 0.000 1.061 284 I CA 1.730 62.910 61.300 -0.200 0.000 1.317 284 I CB -0.599 37.189 38.000 -0.353 0.000 1.031 284 I HN 0.360 nan 8.210 nan 0.000 0.401 285 E N 0.468 120.654 120.200 -0.024 0.000 2.012 285 E HA -0.233 4.118 4.350 0.002 0.000 0.197 285 E C 2.227 178.860 176.600 0.055 0.000 1.007 285 E CA 1.473 57.919 56.400 0.076 0.000 0.816 285 E CB -0.359 29.475 29.700 0.223 0.000 0.762 285 E HN 0.396 nan 8.360 nan 0.000 0.451 286 M N -0.084 119.514 119.600 -0.002 0.000 2.213 286 M HA -0.060 4.422 4.480 0.002 0.000 0.263 286 M C 2.309 178.534 176.300 -0.124 0.000 1.062 286 M CA 1.330 56.558 55.300 -0.121 0.000 1.105 286 M CB -1.360 31.043 32.600 -0.329 0.000 1.385 286 M HN 0.154 nan 8.290 nan 0.000 0.417 287 G N -1.163 107.603 108.800 -0.057 0.000 2.448 287 G HA2 -0.102 3.860 3.960 0.002 0.000 0.218 287 G HA3 -0.102 3.860 3.960 0.002 0.000 0.218 287 G C 1.604 176.499 174.900 -0.008 0.000 1.135 287 G CA 0.776 45.895 45.100 0.031 0.000 0.784 287 G HN 0.491 nan 8.290 nan 0.000 0.543 288 S N 0.173 115.888 115.700 0.024 0.000 2.528 288 S HA 0.483 4.955 4.470 0.002 0.000 0.219 288 S C 1.263 175.835 174.600 -0.047 0.000 0.985 288 S CA 0.200 58.387 58.200 -0.021 0.000 0.914 288 S CB 0.257 63.459 63.200 0.004 0.000 0.776 288 S HN 0.601 nan 8.310 nan 0.000 0.526 289 A N 1.918 124.707 122.820 -0.051 0.000 2.271 289 A HA 0.692 5.013 4.320 0.002 0.000 0.288 289 A C 0.532 178.065 177.584 -0.084 0.000 1.094 289 A CA -0.316 51.684 52.037 -0.062 0.000 0.828 289 A CB 0.497 19.455 19.000 -0.069 0.000 1.091 289 A HN 0.349 nan 8.150 nan 0.000 0.493 290 T N -2.730 111.778 114.554 -0.077 0.000 2.731 290 T HA 0.808 5.159 4.350 0.002 0.000 0.300 290 T C 0.152 174.813 174.700 -0.066 0.000 1.283 290 T CA 0.132 62.184 62.100 -0.080 0.000 1.005 290 T CB 0.917 69.738 68.868 -0.078 0.000 1.420 290 T HN 2.686 nan 8.240 nan 0.000 0.503 291 G N 0.000 108.765 108.800 -0.059 0.000 5.446 291 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 291 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 291 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 291 G HN 0.000 nan 8.290 nan 0.000 0.925