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 1ixn_1_B DATA FIRST_RESID 2 DATA SEQUENCE AELLLGVNID HIATLRNARG TAYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTLDTRMNL EMAVTEEMLA IAVETKPHFC CLVPEKRQEV DATA SEQUENCE TTEGGLDVAG QRDKMRDACK RLADAGIQVS LFIDADEEQI KAAAEVGAPF DATA SEQUENCE IEIHTGCYAD AKTDAEQAQE LARIAKAATF AASLGLKVNA GHGLTYHNVK DATA SEQUENCE AIAAIPEMHE LNIGHAIIGR AVMTGLKDAV AEMKRLMLEA RG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.568 177.584 -0.026 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 3 E N 1.774 121.951 120.200 -0.038 0.000 2.089 3 E HA 0.602 4.951 4.350 -0.001 0.000 0.284 3 E C -0.420 176.130 176.600 -0.084 0.000 1.023 3 E CA -0.353 56.019 56.400 -0.048 0.000 0.819 3 E CB 1.033 30.711 29.700 -0.037 0.000 1.076 3 E HN 0.506 nan 8.360 nan 0.000 0.396 4 L N 4.818 125.999 121.223 -0.069 0.000 2.499 4 L HA 0.117 4.456 4.340 -0.001 0.000 0.273 4 L C -0.546 176.272 176.870 -0.086 0.000 1.195 4 L CA 0.010 54.802 54.840 -0.081 0.000 0.882 4 L CB 0.303 42.334 42.059 -0.046 0.000 1.133 4 L HN 0.638 nan 8.230 nan 0.000 0.483 5 L N 5.428 126.581 121.223 -0.117 0.000 2.352 5 L HA 0.463 4.802 4.340 -0.001 0.000 0.269 5 L C -0.304 176.536 176.870 -0.051 0.000 1.034 5 L CA -0.655 54.133 54.840 -0.087 0.000 0.806 5 L CB 1.773 43.763 42.059 -0.116 0.000 1.244 5 L HN 0.522 nan 8.230 nan 0.000 0.447 6 L N 1.194 122.396 121.223 -0.035 0.000 2.313 6 L HA 0.617 4.957 4.340 -0.001 0.000 0.283 6 L C -0.244 176.613 176.870 -0.021 0.000 1.013 6 L CA -0.264 54.560 54.840 -0.026 0.000 0.816 6 L CB 1.617 43.663 42.059 -0.023 0.000 1.236 6 L HN 0.698 nan 8.230 nan 0.000 0.419 7 G N 4.609 113.397 108.800 -0.021 0.000 2.437 7 G HA2 0.505 4.464 3.960 -0.001 0.000 0.315 7 G HA3 0.505 4.464 3.960 -0.001 0.000 0.315 7 G C -0.906 173.986 174.900 -0.014 0.000 1.210 7 G CA -0.277 44.810 45.100 -0.021 0.000 0.943 7 G HN 0.379 nan 8.290 nan 0.000 0.471 8 V N 3.566 123.473 119.914 -0.013 0.000 2.407 8 V HA 0.235 4.354 4.120 -0.001 0.000 0.278 8 V C 0.087 176.174 176.094 -0.012 0.000 1.037 8 V CA -1.199 61.097 62.300 -0.007 0.000 0.900 8 V CB 1.363 33.185 31.823 -0.003 0.000 0.983 8 V HN 0.731 nan 8.190 nan 0.000 0.459 9 N N 5.274 123.971 118.700 -0.004 0.000 2.414 9 N HA 0.249 4.988 4.740 -0.001 0.000 0.256 9 N C 0.482 175.971 175.510 -0.034 0.000 1.029 9 N CA -0.467 52.570 53.050 -0.023 0.000 0.948 9 N CB 1.292 39.774 38.487 -0.009 0.000 1.102 9 N HN 0.765 nan 8.380 nan 0.000 0.496 10 I N -0.265 120.266 120.570 -0.065 0.000 3.855 10 I HA 0.193 4.362 4.170 -0.001 0.000 0.327 10 I C 0.272 176.294 176.117 -0.158 0.000 1.359 10 I CA -0.335 60.924 61.300 -0.069 0.000 1.142 10 I CB 0.093 38.066 38.000 -0.045 0.000 1.041 10 I HN 0.123 nan 8.210 nan 0.000 0.403 11 D N 2.099 122.315 120.400 -0.307 0.000 2.126 11 D HA -0.238 4.401 4.640 -0.001 0.000 0.190 11 D C 1.846 177.768 176.300 -0.629 0.000 1.001 11 D CA 1.770 55.352 54.000 -0.697 0.000 0.841 11 D CB -0.397 39.712 40.800 -1.152 0.000 0.949 11 D HN 0.524 nan 8.370 nan 0.000 0.446 12 H N -0.216 118.754 119.070 -0.167 0.000 2.567 12 H HA 0.003 4.559 4.556 -0.001 0.000 0.276 12 H C 1.960 177.281 175.328 -0.011 0.000 1.016 12 H CA 0.133 56.160 56.048 -0.035 0.000 1.186 12 H CB 0.293 30.090 29.762 0.058 0.000 1.351 12 H HN 0.193 nan 8.280 nan 0.000 0.605 13 I N 0.472 121.057 120.570 0.026 0.000 2.233 13 I HA -0.135 4.034 4.170 -0.001 0.000 0.243 13 I C 2.608 178.742 176.117 0.029 0.000 1.093 13 I CA 0.903 62.224 61.300 0.035 0.000 1.380 13 I CB -1.069 36.941 38.000 0.016 0.000 1.067 13 I HN 0.117 nan 8.210 nan 0.000 0.413 14 A N 0.796 123.612 122.820 -0.006 0.000 1.972 14 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 14 A C 2.431 180.058 177.584 0.071 0.000 1.169 14 A CA 2.414 54.464 52.037 0.021 0.000 0.635 14 A CB -1.091 17.922 19.000 0.022 0.000 0.810 14 A HN 0.551 nan 8.150 nan 0.000 0.446 15 T N -1.928 112.697 114.554 0.118 0.000 2.788 15 T HA -0.147 4.202 4.350 -0.001 0.000 0.268 15 T C 1.752 176.514 174.700 0.103 0.000 1.044 15 T CA 1.590 63.792 62.100 0.171 0.000 1.139 15 T CB -0.440 68.619 68.868 0.318 0.000 0.867 15 T HN 0.150 nan 8.240 nan 0.000 0.454 16 L N 1.253 122.530 121.223 0.091 0.000 2.046 16 L HA 0.155 4.494 4.340 -0.001 0.000 0.208 16 L C 2.887 179.757 176.870 -0.000 0.000 1.077 16 L CA 1.725 56.598 54.840 0.055 0.000 0.747 16 L CB -0.845 41.252 42.059 0.063 0.000 0.896 16 L HN 0.309 nan 8.230 nan 0.000 0.432 17 R N -0.726 119.761 120.500 -0.021 0.000 2.062 17 R HA -0.154 4.185 4.340 -0.001 0.000 0.231 17 R C 1.902 178.148 176.300 -0.090 0.000 1.136 17 R CA 1.729 57.769 56.100 -0.100 0.000 0.948 17 R CB -0.239 30.014 30.300 -0.078 0.000 0.845 17 R HN 0.373 nan 8.270 nan 0.000 0.430 18 N N 0.788 119.468 118.700 -0.034 0.000 2.364 18 N HA -0.101 4.638 4.740 -0.001 0.000 0.183 18 N C 1.323 176.818 175.510 -0.024 0.000 1.022 18 N CA 1.152 54.186 53.050 -0.027 0.000 0.883 18 N CB -0.254 38.231 38.487 -0.003 0.000 0.965 18 N HN 0.336 nan 8.380 nan 0.000 0.438 19 A N -0.210 122.602 122.820 -0.013 0.000 2.178 19 A HA -0.038 4.282 4.320 -0.001 0.000 0.218 19 A C 2.208 179.779 177.584 -0.021 0.000 1.157 19 A CA 1.353 53.387 52.037 -0.005 0.000 0.689 19 A CB -0.113 18.893 19.000 0.011 0.000 0.787 19 A HN 0.145 nan 8.150 nan 0.000 0.465 20 R N -3.036 117.435 120.500 -0.049 0.000 2.492 20 R HA 0.282 4.621 4.340 -0.001 0.000 0.219 20 R C 1.058 177.318 176.300 -0.067 0.000 0.886 20 R CA 1.089 57.154 56.100 -0.058 0.000 1.003 20 R CB 0.370 30.618 30.300 -0.087 0.000 1.345 20 R HN 0.749 nan 8.270 nan 0.000 0.631 21 G N 1.119 109.870 108.800 -0.082 0.000 2.147 21 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.244 21 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.244 21 G C 0.191 175.037 174.900 -0.090 0.000 1.005 21 G CA 0.650 45.708 45.100 -0.069 0.000 0.713 21 G HN 0.517 nan 8.290 nan 0.000 0.515 22 T N -3.180 111.271 114.554 -0.172 0.000 2.867 22 T HA 0.773 5.122 4.350 -0.001 0.000 0.286 22 T C 1.604 176.182 174.700 -0.203 0.000 1.022 22 T CA 0.367 62.337 62.100 -0.217 0.000 0.933 22 T CB 1.695 70.254 68.868 -0.515 0.000 1.280 22 T HN 1.198 nan 8.240 nan 0.000 0.566 23 A N -0.511 122.228 122.820 -0.135 0.000 2.095 23 A HA 0.340 4.659 4.320 -0.001 0.000 0.212 23 A C 0.506 178.074 177.584 -0.027 0.000 1.162 23 A CA -0.048 51.968 52.037 -0.035 0.000 0.753 23 A CB -0.664 18.372 19.000 0.061 0.000 0.840 23 A HN 0.842 nan 8.150 nan 0.000 0.468 24 Y N -0.801 119.512 120.300 0.022 0.000 2.457 24 Y HA 0.736 5.286 4.550 -0.001 0.000 0.333 24 Y C -2.969 172.946 175.900 0.026 0.000 1.119 24 Y CA -4.181 53.933 58.100 0.024 0.000 1.143 24 Y CB 0.573 39.045 38.460 0.021 0.000 1.230 24 Y HN -0.107 nan 8.280 nan 0.000 0.469 25 P HA 0.035 nan 4.420 nan 0.000 0.276 25 P C -0.974 176.382 177.300 0.093 0.000 1.230 25 P CA -0.007 63.200 63.100 0.178 0.000 0.776 25 P CB 1.357 33.142 31.700 0.140 0.000 0.888 26 D N 4.026 124.492 120.400 0.109 0.000 2.313 26 D HA 0.170 4.809 4.640 -0.001 0.000 0.239 26 D C -1.525 174.813 176.300 0.063 0.000 1.142 26 D CA -2.299 51.746 54.000 0.076 0.000 0.847 26 D CB 1.124 41.978 40.800 0.090 0.000 1.082 26 D HN 0.076 nan 8.370 nan 0.000 0.480 27 P HA -0.186 nan 4.420 nan 0.000 0.217 27 P C 1.566 178.881 177.300 0.025 0.000 1.151 27 P CA 0.648 63.759 63.100 0.019 0.000 0.849 27 P CB 0.395 32.093 31.700 -0.003 0.000 0.787 28 V N -0.384 119.556 119.914 0.043 0.000 2.392 28 V HA -0.275 3.844 4.120 -0.001 0.000 0.249 28 V C 2.629 178.817 176.094 0.158 0.000 1.059 28 V CA 1.941 64.278 62.300 0.062 0.000 1.051 28 V CB -1.099 30.781 31.823 0.095 0.000 0.658 28 V HN 0.242 nan 8.190 nan 0.000 0.455 29 Q N -0.317 119.582 119.800 0.164 0.000 2.096 29 Q HA -0.122 4.217 4.340 -0.001 0.000 0.197 29 Q C 2.308 178.409 176.000 0.169 0.000 0.964 29 Q CA 1.469 57.396 55.803 0.207 0.000 0.838 29 Q CB -0.212 28.605 28.738 0.132 0.000 0.906 29 Q HN 0.611 nan 8.270 nan 0.000 0.444 30 A N 0.936 123.815 122.820 0.099 0.000 1.940 30 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 30 A C 2.235 179.849 177.584 0.051 0.000 1.176 30 A CA 1.699 53.777 52.037 0.068 0.000 0.631 30 A CB -0.854 18.171 19.000 0.042 0.000 0.814 30 A HN 0.550 nan 8.150 nan 0.000 0.446 31 A N -0.853 121.973 122.820 0.011 0.000 1.858 31 A HA -0.037 4.282 4.320 -0.001 0.000 0.216 31 A C 1.991 179.541 177.584 -0.056 0.000 1.190 31 A CA 1.516 53.509 52.037 -0.074 0.000 0.617 31 A CB -0.891 17.992 19.000 -0.195 0.000 0.827 31 A HN 0.487 nan 8.150 nan 0.000 0.443 32 F N 0.072 120.029 119.950 0.010 0.000 2.120 32 F HA -0.219 4.307 4.527 -0.002 0.000 0.300 32 F C 2.220 178.026 175.800 0.010 0.000 1.095 32 F CA 1.629 59.634 58.000 0.010 0.000 1.249 32 F CB -0.387 38.619 39.000 0.010 0.000 0.995 32 F HN 0.143 nan 8.300 nan 0.000 0.480 33 I N -0.249 120.445 120.570 0.206 0.000 2.127 33 I HA -0.357 3.812 4.170 -0.001 0.000 0.241 33 I C 2.670 178.836 176.117 0.082 0.000 1.075 33 I CA 1.309 62.680 61.300 0.119 0.000 1.334 33 I CB -0.822 37.231 38.000 0.089 0.000 1.040 33 I HN 0.127 nan 8.210 nan 0.000 0.405 34 A N 0.480 123.336 122.820 0.062 0.000 1.858 34 A HA -0.233 4.087 4.320 -0.001 0.000 0.216 34 A C 2.194 179.796 177.584 0.030 0.000 1.190 34 A CA 1.745 53.805 52.037 0.037 0.000 0.617 34 A CB -0.719 18.293 19.000 0.019 0.000 0.827 34 A HN 0.461 nan 8.150 nan 0.000 0.443 35 E N -0.535 119.679 120.200 0.024 0.000 2.209 35 E HA -0.232 4.117 4.350 -0.001 0.000 0.196 35 E C 1.755 178.379 176.600 0.040 0.000 0.993 35 E CA 1.319 57.730 56.400 0.018 0.000 0.819 35 E CB -0.142 29.557 29.700 -0.002 0.000 0.745 35 E HN 0.742 nan 8.360 nan 0.000 0.477 36 Q N -1.102 118.735 119.800 0.062 0.000 2.319 36 Q HA 0.194 4.533 4.340 -0.001 0.000 0.202 36 Q C 0.901 176.927 176.000 0.043 0.000 0.896 36 Q CA 0.129 55.968 55.803 0.060 0.000 0.942 36 Q CB 1.001 29.787 28.738 0.080 0.000 1.083 36 Q HN 0.120 nan 8.270 nan 0.000 0.510 37 A N -0.798 122.045 122.820 0.039 0.000 2.538 37 A HA 0.554 4.873 4.320 -0.001 0.000 0.269 37 A C 1.066 178.667 177.584 0.028 0.000 1.231 37 A CA 0.416 52.474 52.037 0.034 0.000 0.948 37 A CB 0.496 19.519 19.000 0.039 0.000 1.110 37 A HN 0.300 nan 8.150 nan 0.000 0.529 38 G N -1.745 107.068 108.800 0.022 0.000 2.318 38 G HA2 0.245 4.204 3.960 -0.001 0.000 0.172 38 G HA3 0.245 4.204 3.960 -0.001 0.000 0.172 38 G C 0.393 175.297 174.900 0.006 0.000 1.002 38 G CA -0.047 45.062 45.100 0.014 0.000 0.697 38 G HN 1.432 nan 8.290 nan 0.000 0.483 39 A N 0.519 123.343 122.820 0.007 0.000 2.363 39 A HA 0.605 4.924 4.320 -0.001 0.000 0.270 39 A C 0.819 178.400 177.584 -0.005 0.000 1.121 39 A CA 0.531 52.567 52.037 -0.002 0.000 0.800 39 A CB 0.405 19.403 19.000 -0.002 0.000 1.052 39 A HN 0.145 nan 8.150 nan 0.000 0.493 40 D N 1.137 121.531 120.400 -0.010 0.000 2.389 40 D HA 0.244 4.883 4.640 -0.001 0.000 0.206 40 D C 0.689 176.982 176.300 -0.012 0.000 1.055 40 D CA 1.251 55.245 54.000 -0.011 0.000 0.856 40 D CB 0.795 41.588 40.800 -0.013 0.000 0.957 40 D HN 0.724 nan 8.370 nan 0.000 0.509 41 G N 0.357 109.151 108.800 -0.011 0.000 2.632 41 G HA2 0.443 4.402 3.960 -0.001 0.000 0.292 41 G HA3 0.443 4.402 3.960 -0.001 0.000 0.292 41 G C -1.507 173.385 174.900 -0.014 0.000 1.465 41 G CA -0.538 44.557 45.100 -0.008 0.000 0.824 41 G HN -0.126 nan 8.290 nan 0.000 0.509 42 I N 1.077 121.635 120.570 -0.020 0.000 2.412 42 I HA 0.520 4.689 4.170 -0.001 0.000 0.296 42 I C 0.147 176.254 176.117 -0.017 0.000 0.987 42 I CA -0.483 60.800 61.300 -0.028 0.000 1.180 42 I CB 1.605 39.573 38.000 -0.053 0.000 1.340 42 I HN 0.340 nan 8.210 nan 0.000 0.455 43 T N 5.754 120.294 114.554 -0.023 0.000 2.855 43 T HA 0.689 5.038 4.350 -0.001 0.000 0.281 43 T C -0.345 174.335 174.700 -0.034 0.000 1.007 43 T CA -0.565 61.521 62.100 -0.024 0.000 1.009 43 T CB 2.044 70.893 68.868 -0.032 0.000 0.983 43 T HN 0.482 nan 8.240 nan 0.000 0.455 44 V N 0.655 120.556 119.914 -0.022 0.000 2.851 44 V HA 0.544 4.663 4.120 -0.001 0.000 0.307 44 V C -1.059 175.066 176.094 0.051 0.000 1.129 44 V CA -0.984 61.305 62.300 -0.017 0.000 0.932 44 V CB 1.784 33.596 31.823 -0.018 0.000 1.024 44 V HN 1.064 nan 8.190 nan 0.000 0.426 45 H N 4.899 123.932 119.070 -0.061 0.000 2.541 45 H HA 0.544 5.099 4.556 -0.001 0.000 0.316 45 H C -0.922 174.442 175.328 0.060 0.000 1.043 45 H CA -0.998 55.042 56.048 -0.013 0.000 1.232 45 H CB 1.700 31.448 29.762 -0.023 0.000 1.406 45 H HN 0.829 nan 8.280 nan 0.000 0.469 46 L N 6.276 127.679 121.223 0.300 0.000 2.334 46 L HA 0.202 4.541 4.340 -0.001 0.000 0.286 46 L C 0.009 176.919 176.870 0.068 0.000 1.108 46 L CA -0.349 54.567 54.840 0.126 0.000 0.875 46 L CB -0.217 41.895 42.059 0.087 0.000 1.246 46 L HN 0.672 nan 8.230 nan 0.000 0.439 47 R N 1.656 122.048 120.500 -0.180 0.000 2.679 47 R HA -0.018 4.322 4.340 -0.001 0.000 0.269 47 R C 1.194 177.419 176.300 -0.124 0.000 1.076 47 R CA 0.140 56.067 56.100 -0.288 0.000 1.160 47 R CB 0.436 30.455 30.300 -0.469 0.000 1.054 47 R HN 0.530 nan 8.270 nan 0.000 0.507 48 E N 0.766 120.915 120.200 -0.085 0.000 2.110 48 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 48 E C 0.210 176.768 176.600 -0.070 0.000 0.988 48 E CA 1.586 57.955 56.400 -0.051 0.000 0.804 48 E CB 0.178 29.858 29.700 -0.033 0.000 0.745 48 E HN 0.669 nan 8.360 nan 0.000 0.458 49 D N -0.356 119.981 120.400 -0.104 0.000 2.328 49 D HA -0.077 4.562 4.640 -0.001 0.000 0.226 49 D C 0.011 176.238 176.300 -0.122 0.000 1.066 49 D CA -0.079 53.860 54.000 -0.102 0.000 0.861 49 D CB -0.039 40.698 40.800 -0.106 0.000 0.912 49 D HN -0.054 nan 8.370 nan 0.000 0.521 50 R N 0.401 120.818 120.500 -0.138 0.000 3.387 50 R HA -0.259 4.080 4.340 -0.001 0.000 0.254 50 R C 1.265 177.460 176.300 -0.176 0.000 1.006 50 R CA 0.759 56.780 56.100 -0.132 0.000 0.677 50 R CB -2.620 27.637 30.300 -0.071 0.000 1.063 50 R HN 0.504 nan 8.270 nan 0.000 0.453 51 R N 0.488 120.806 120.500 -0.304 0.000 2.119 51 R HA -0.255 4.084 4.340 -0.001 0.000 0.246 51 R C 1.449 177.580 176.300 -0.282 0.000 1.146 51 R CA 2.624 58.516 56.100 -0.347 0.000 0.962 51 R CB 0.047 30.030 30.300 -0.529 0.000 0.863 51 R HN 0.737 nan 8.270 nan 0.000 0.442 52 H N -2.188 116.826 119.070 -0.093 0.000 2.809 52 H HA 0.289 4.844 4.556 -0.001 0.000 0.150 52 H C 0.267 175.549 175.328 -0.076 0.000 1.073 52 H CA -0.687 55.312 56.048 -0.081 0.000 1.099 52 H CB -0.275 29.421 29.762 -0.111 0.000 1.078 52 H HN -0.126 nan 8.280 nan 0.000 0.337 53 I N 4.290 125.080 120.570 0.366 0.000 2.752 53 I HA 0.101 4.270 4.170 -0.001 0.000 0.289 53 I C 0.767 176.922 176.117 0.063 0.000 1.197 53 I CA 0.635 62.016 61.300 0.135 0.000 1.432 53 I CB -0.017 38.050 38.000 0.112 0.000 1.359 53 I HN 0.720 nan 8.210 nan 0.000 0.571 54 T N 1.562 116.133 114.554 0.028 0.000 2.938 54 T HA 0.353 4.703 4.350 -0.001 0.000 0.285 54 T C 0.810 175.514 174.700 0.007 0.000 1.028 54 T CA -0.764 61.340 62.100 0.007 0.000 1.005 54 T CB 1.763 70.631 68.868 0.000 0.000 1.157 54 T HN 0.446 nan 8.240 nan 0.000 0.550 55 D N -0.306 120.095 120.400 0.001 0.000 2.144 55 D HA -0.089 4.550 4.640 -0.001 0.000 0.199 55 D C 2.045 178.347 176.300 0.003 0.000 0.984 55 D CA 0.845 54.846 54.000 0.002 0.000 0.834 55 D CB -0.190 40.609 40.800 -0.001 0.000 0.955 55 D HN 0.520 nan 8.370 nan 0.000 0.465 56 R N 0.901 121.403 120.500 0.003 0.000 2.080 56 R HA -0.158 4.181 4.340 -0.001 0.000 0.236 56 R C 1.345 177.649 176.300 0.006 0.000 1.137 56 R CA 1.540 57.643 56.100 0.005 0.000 0.943 56 R CB -0.141 30.162 30.300 0.006 0.000 0.846 56 R HN 0.079 nan 8.270 nan 0.000 0.431 57 D N 0.018 120.422 120.400 0.006 0.000 2.116 57 D HA -0.153 4.486 4.640 -0.001 0.000 0.193 57 D C 1.975 178.274 176.300 -0.002 0.000 0.998 57 D CA 1.409 55.412 54.000 0.004 0.000 0.836 57 D CB -0.255 40.548 40.800 0.005 0.000 0.951 57 D HN 0.127 nan 8.370 nan 0.000 0.449 58 V N 0.791 120.706 119.914 0.001 0.000 2.358 58 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 58 V C 2.555 178.647 176.094 -0.004 0.000 1.047 58 V CA 1.583 63.882 62.300 -0.002 0.000 1.035 58 V CB -0.457 31.369 31.823 0.005 0.000 0.658 58 V HN 0.123 nan 8.190 nan 0.000 0.452 59 R N 0.037 120.536 120.500 -0.001 0.000 2.081 59 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 59 R C 2.180 178.480 176.300 0.000 0.000 1.131 59 R CA 1.778 57.878 56.100 0.000 0.000 0.960 59 R CB -0.201 30.101 30.300 0.003 0.000 0.856 59 R HN 0.480 nan 8.270 nan 0.000 0.436 60 I N 0.137 120.709 120.570 0.002 0.000 2.339 60 I HA -0.199 3.970 4.170 -0.001 0.000 0.245 60 I C 1.994 178.105 176.117 -0.011 0.000 1.096 60 I CA 0.258 61.562 61.300 0.007 0.000 1.408 60 I CB -0.272 37.740 38.000 0.019 0.000 1.092 60 I HN 0.172 nan 8.210 nan 0.000 0.423 61 L N 1.180 122.388 121.223 -0.025 0.000 2.021 61 L HA -0.257 4.083 4.340 -0.001 0.000 0.215 61 L C 2.625 179.458 176.870 -0.062 0.000 1.074 61 L CA 1.841 56.646 54.840 -0.059 0.000 0.760 61 L CB -1.088 40.941 42.059 -0.050 0.000 0.889 61 L HN 0.173 nan 8.230 nan 0.000 0.433 62 R N -0.402 120.077 120.500 -0.035 0.000 2.127 62 R HA -0.168 4.171 4.340 -0.001 0.000 0.238 62 R C 2.132 178.416 176.300 -0.026 0.000 1.134 62 R CA 1.574 57.658 56.100 -0.028 0.000 0.975 62 R CB -0.167 30.124 30.300 -0.015 0.000 0.865 62 R HN 0.581 nan 8.270 nan 0.000 0.447 63 Q N -1.821 117.968 119.800 -0.019 0.000 2.402 63 Q HA 0.054 4.393 4.340 -0.001 0.000 0.206 63 Q C 1.273 177.271 176.000 -0.003 0.000 0.919 63 Q CA 1.312 57.113 55.803 -0.004 0.000 0.923 63 Q CB 0.750 29.495 28.738 0.012 0.000 1.048 63 Q HN 0.510 nan 8.270 nan 0.000 0.515 64 T N -2.241 112.288 114.554 -0.042 0.000 3.015 64 T HA 0.231 4.580 4.350 -0.001 0.000 0.250 64 T C 0.787 175.317 174.700 -0.284 0.000 1.057 64 T CA -0.312 61.737 62.100 -0.085 0.000 1.066 64 T CB 0.022 68.842 68.868 -0.080 0.000 0.959 64 T HN -0.021 nan 8.240 nan 0.000 0.488 65 L N 2.232 123.311 121.223 -0.241 0.000 2.514 65 L HA 0.198 4.538 4.340 -0.001 0.000 0.280 65 L C 1.407 178.186 176.870 -0.151 0.000 1.223 65 L CA 0.196 54.885 54.840 -0.252 0.000 0.864 65 L CB 0.422 42.391 42.059 -0.152 0.000 1.118 65 L HN 0.171 nan 8.230 nan 0.000 0.494 66 D N -0.773 119.548 120.400 -0.132 0.000 2.388 66 D HA -0.056 4.584 4.640 -0.001 0.000 0.208 66 D C 1.433 177.714 176.300 -0.032 0.000 1.035 66 D CA 0.924 54.903 54.000 -0.037 0.000 0.875 66 D CB 0.525 41.337 40.800 0.020 0.000 0.984 66 D HN 0.745 nan 8.370 nan 0.000 0.508 67 T N -2.010 112.512 114.554 -0.053 0.000 3.178 67 T HA 0.400 4.749 4.350 -0.001 0.000 0.184 67 T C 0.002 174.663 174.700 -0.066 0.000 0.752 67 T CA -0.228 61.842 62.100 -0.050 0.000 2.066 67 T CB 0.227 69.069 68.868 -0.044 0.000 2.261 67 T HN 0.080 nan 8.240 nan 0.000 0.422 68 R N -0.548 119.911 120.500 -0.069 0.000 2.664 68 R HA 0.599 4.938 4.340 -0.001 0.000 0.266 68 R C -1.184 175.111 176.300 -0.009 0.000 1.046 68 R CA -0.685 55.378 56.100 -0.061 0.000 0.885 68 R CB 0.677 30.861 30.300 -0.193 0.000 1.254 68 R HN 0.609 nan 8.270 nan 0.000 0.465 69 M N 1.844 121.456 119.600 0.020 0.000 2.249 69 M HA 0.405 4.884 4.480 -0.001 0.000 0.351 69 M C -0.794 175.569 176.300 0.105 0.000 1.180 69 M CA -0.213 55.109 55.300 0.037 0.000 1.127 69 M CB 1.027 33.636 32.600 0.014 0.000 1.546 69 M HN 0.767 nan 8.290 nan 0.000 0.461 70 N N 5.271 124.023 118.700 0.087 0.000 2.626 70 N HA 0.292 5.031 4.740 -0.001 0.000 0.249 70 N C -1.957 173.574 175.510 0.035 0.000 1.021 70 N CA -0.384 52.730 53.050 0.107 0.000 0.886 70 N CB 0.898 39.418 38.487 0.056 0.000 1.149 70 N HN 0.809 nan 8.380 nan 0.000 0.517 71 L N 2.748 123.992 121.223 0.035 0.000 2.295 71 L HA 0.348 4.687 4.340 -0.001 0.000 0.288 71 L C -0.177 176.673 176.870 -0.034 0.000 1.079 71 L CA -0.352 54.492 54.840 0.007 0.000 0.830 71 L CB 0.295 42.362 42.059 0.014 0.000 1.200 71 L HN 0.519 nan 8.230 nan 0.000 0.438 72 E N 7.140 127.291 120.200 -0.082 0.000 2.259 72 E HA 0.488 4.837 4.350 -0.001 0.000 0.281 72 E C -0.425 176.026 176.600 -0.248 0.000 1.027 72 E CA -0.278 55.980 56.400 -0.237 0.000 0.838 72 E CB 1.572 31.031 29.700 -0.401 0.000 1.066 72 E HN 0.571 nan 8.360 nan 0.000 0.401 73 M N -0.571 118.882 119.600 -0.246 0.000 2.833 73 M HA 0.674 5.153 4.480 -0.001 0.000 0.270 73 M C -1.541 174.713 176.300 -0.078 0.000 1.209 73 M CA -1.074 54.172 55.300 -0.090 0.000 0.826 73 M CB 1.380 33.978 32.600 -0.002 0.000 1.657 73 M HN 0.389 nan 8.290 nan 0.000 0.492 74 A N 0.943 123.767 122.820 0.008 0.000 2.287 74 A HA 0.662 4.981 4.320 -0.001 0.000 0.273 74 A C -0.121 177.465 177.584 0.003 0.000 1.091 74 A CA -0.701 51.341 52.037 0.007 0.000 0.817 74 A CB 0.594 19.614 19.000 0.033 0.000 1.069 74 A HN 0.754 nan 8.150 nan 0.000 0.492 75 V N 2.309 122.226 119.914 0.005 0.000 2.222 75 V HA 0.389 4.508 4.120 -0.001 0.000 0.253 75 V C 0.481 176.580 176.094 0.008 0.000 1.210 75 V CA 0.382 62.686 62.300 0.007 0.000 1.079 75 V CB -0.961 30.868 31.823 0.009 0.000 1.265 75 V HN 1.021 nan 8.190 nan 0.000 0.494 76 T N -0.822 113.737 114.554 0.008 0.000 2.901 76 T HA 0.489 4.838 4.350 -0.001 0.000 0.293 76 T C 0.632 175.335 174.700 0.005 0.000 1.084 76 T CA -0.526 61.578 62.100 0.006 0.000 1.008 76 T CB 2.435 71.307 68.868 0.007 0.000 1.170 76 T HN 0.280 nan 8.240 nan 0.000 0.509 77 E N 0.540 120.742 120.200 0.004 0.000 2.153 77 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 77 E C 1.774 178.376 176.600 0.002 0.000 0.988 77 E CA 1.866 58.268 56.400 0.002 0.000 0.811 77 E CB -0.184 29.517 29.700 0.001 0.000 0.746 77 E HN 0.799 nan 8.360 nan 0.000 0.466 78 E N -0.657 119.545 120.200 0.002 0.000 2.031 78 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 78 E C 1.819 178.421 176.600 0.004 0.000 0.994 78 E CA 1.521 57.922 56.400 0.002 0.000 0.800 78 E CB -0.073 29.628 29.700 0.001 0.000 0.752 78 E HN 0.257 nan 8.360 nan 0.000 0.447 79 M N 0.588 120.192 119.600 0.007 0.000 2.086 79 M HA -0.130 4.349 4.480 -0.001 0.000 0.261 79 M C 2.539 178.842 176.300 0.006 0.000 1.067 79 M CA 1.184 56.490 55.300 0.009 0.000 1.116 79 M CB -1.065 31.543 32.600 0.014 0.000 1.348 79 M HN 0.218 nan 8.290 nan 0.000 0.407 80 L N -0.254 120.971 121.223 0.004 0.000 2.079 80 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 80 L C 2.699 179.569 176.870 0.000 0.000 1.081 80 L CA 1.291 56.132 54.840 0.002 0.000 0.752 80 L CB -0.968 41.093 42.059 0.002 0.000 0.896 80 L HN 0.284 nan 8.230 nan 0.000 0.433 81 A N 0.167 122.987 122.820 0.000 0.000 1.898 81 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 81 A C 2.224 179.807 177.584 -0.002 0.000 1.181 81 A CA 1.455 53.491 52.037 -0.001 0.000 0.620 81 A CB -0.598 18.401 19.000 -0.001 0.000 0.819 81 A HN 0.346 nan 8.150 nan 0.000 0.442 82 I N -0.370 120.201 120.570 0.000 0.000 2.226 82 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 82 I C 2.984 179.101 176.117 -0.001 0.000 1.100 82 I CA 0.983 62.283 61.300 0.001 0.000 1.374 82 I CB -0.352 37.651 38.000 0.004 0.000 1.057 82 I HN 0.378 nan 8.210 nan 0.000 0.413 83 A N 0.529 123.349 122.820 -0.000 0.000 1.858 83 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 83 A C 2.414 179.993 177.584 -0.009 0.000 1.190 83 A CA 1.741 53.776 52.037 -0.003 0.000 0.617 83 A CB -1.062 17.937 19.000 -0.001 0.000 0.827 83 A HN 0.215 nan 8.150 nan 0.000 0.443 84 V N 0.247 120.156 119.914 -0.009 0.000 2.380 84 V HA -0.242 3.877 4.120 -0.001 0.000 0.251 84 V C 2.678 178.763 176.094 -0.014 0.000 1.063 84 V CA 2.307 64.600 62.300 -0.013 0.000 1.055 84 V CB -0.642 31.176 31.823 -0.010 0.000 0.657 84 V HN 0.573 nan 8.190 nan 0.000 0.455 85 E N -0.062 120.132 120.200 -0.010 0.000 2.072 85 E HA -0.134 4.215 4.350 -0.001 0.000 0.190 85 E C 2.352 178.945 176.600 -0.011 0.000 0.982 85 E CA 1.664 58.058 56.400 -0.010 0.000 0.803 85 E CB -0.176 29.520 29.700 -0.006 0.000 0.755 85 E HN 0.603 nan 8.360 nan 0.000 0.453 86 T N 0.354 114.902 114.554 -0.010 0.000 2.812 86 T HA -0.096 4.253 4.350 -0.001 0.000 0.264 86 T C 0.569 175.258 174.700 -0.018 0.000 1.042 86 T CA 1.008 63.101 62.100 -0.011 0.000 1.140 86 T CB 0.020 68.884 68.868 -0.006 0.000 0.870 86 T HN 0.024 nan 8.240 nan 0.000 0.445 87 K N 0.939 121.325 120.400 -0.024 0.000 3.239 87 K HA -0.092 4.227 4.320 -0.001 0.000 0.270 87 K C -2.829 173.745 176.600 -0.043 0.000 1.083 87 K CA 0.134 56.397 56.287 -0.039 0.000 0.782 87 K CB -1.059 31.417 32.500 -0.041 0.000 1.290 87 K HN 0.338 nan 8.250 nan 0.000 0.474 88 P HA 0.020 nan 4.420 nan 0.000 0.274 88 P C 0.515 177.784 177.300 -0.051 0.000 1.231 88 P CA -0.142 62.948 63.100 -0.015 0.000 0.790 88 P CB 0.999 32.705 31.700 0.010 0.000 0.951 89 H N 1.763 120.739 119.070 -0.157 0.000 2.290 89 H HA -0.014 4.541 4.556 -0.001 0.000 0.298 89 H C 0.046 175.079 175.328 -0.492 0.000 1.087 89 H CA 1.584 57.425 56.048 -0.346 0.000 1.291 89 H CB -0.117 29.394 29.762 -0.418 0.000 1.369 89 H HN 0.306 nan 8.280 nan 0.000 0.492 90 F N -1.353 118.661 119.950 0.106 0.000 2.556 90 F HA 0.448 4.974 4.527 -0.001 0.000 0.327 90 F C -0.675 175.096 175.800 -0.048 0.000 1.059 90 F CA -0.998 56.993 58.000 -0.016 0.000 0.953 90 F CB 1.833 40.786 39.000 -0.079 0.000 1.227 90 F HN 0.004 nan 8.300 nan 0.000 0.478 91 C N 2.067 121.468 119.300 0.169 0.000 2.608 91 C HA 0.640 5.100 4.460 -0.001 0.000 0.325 91 C C -1.105 173.900 174.990 0.025 0.000 1.147 91 C CA -0.977 58.078 59.018 0.061 0.000 1.359 91 C CB 0.281 28.042 27.740 0.036 0.000 1.912 91 C HN 0.939 nan 8.230 nan 0.000 0.466 92 C N 7.880 127.167 119.300 -0.021 0.000 2.301 92 C HA 0.614 5.073 4.460 -0.001 0.000 0.323 92 C C -0.371 174.585 174.990 -0.057 0.000 1.265 92 C CA -0.622 58.375 59.018 -0.035 0.000 1.503 92 C CB -0.571 27.128 27.740 -0.068 0.000 2.195 92 C HN 0.873 nan 8.230 nan 0.000 0.477 93 L N 6.868 128.086 121.223 -0.007 0.000 2.319 93 L HA 0.602 4.941 4.340 -0.001 0.000 0.280 93 L C -0.102 176.765 176.870 -0.005 0.000 1.099 93 L CA -0.105 54.727 54.840 -0.014 0.000 0.828 93 L CB 0.906 42.975 42.059 0.017 0.000 1.150 93 L HN 0.402 nan 8.230 nan 0.000 0.442 94 V N 4.034 123.902 119.914 -0.076 0.000 2.962 94 V HA 0.462 4.581 4.120 -0.001 0.000 0.313 94 V C -2.333 173.737 176.094 -0.040 0.000 1.099 94 V CA -1.749 60.495 62.300 -0.093 0.000 0.971 94 V CB 2.511 34.117 31.823 -0.361 0.000 1.028 94 V HN 0.601 nan 8.190 nan 0.000 0.430 95 P HA 0.428 nan 4.420 nan 0.000 0.278 95 P C -1.134 176.169 177.300 0.006 0.000 1.238 95 P CA -0.244 62.865 63.100 0.014 0.000 0.794 95 P CB 0.676 32.396 31.700 0.032 0.000 0.955 96 E N 1.554 121.766 120.200 0.020 0.000 2.343 96 E HA 0.248 4.598 4.350 -0.001 0.000 0.286 96 E C -1.387 175.224 176.600 0.019 0.000 0.915 96 E CA -0.723 55.697 56.400 0.033 0.000 0.784 96 E CB 1.096 30.841 29.700 0.075 0.000 1.251 96 E HN 0.211 nan 8.360 nan 0.000 0.407 97 K N 3.552 123.959 120.400 0.012 0.000 2.206 97 K HA 0.408 4.727 4.320 -0.001 0.000 0.264 97 K C 0.972 177.566 176.600 -0.010 0.000 0.967 97 K CA -0.727 55.562 56.287 0.003 0.000 0.844 97 K CB 1.590 34.094 32.500 0.007 0.000 1.099 97 K HN 0.449 nan 8.250 nan 0.000 0.441 98 R N 1.297 121.787 120.500 -0.016 0.000 2.140 98 R HA -0.235 4.104 4.340 -0.001 0.000 0.250 98 R C 1.013 177.291 176.300 -0.037 0.000 1.150 98 R CA 1.887 57.968 56.100 -0.032 0.000 0.966 98 R CB 0.049 30.333 30.300 -0.027 0.000 0.869 98 R HN 0.597 nan 8.270 nan 0.000 0.445 99 Q N 0.358 120.145 119.800 -0.022 0.000 2.220 99 Q HA 0.022 4.361 4.340 -0.001 0.000 0.205 99 Q C -0.358 175.635 176.000 -0.011 0.000 0.865 99 Q CA -0.226 55.566 55.803 -0.020 0.000 0.960 99 Q CB 0.636 29.366 28.738 -0.013 0.000 1.097 99 Q HN 0.430 nan 8.270 nan 0.000 0.493 100 E N -0.633 119.563 120.200 -0.007 0.000 2.408 100 E HA 0.012 4.362 4.350 -0.001 0.000 0.259 100 E C 0.559 177.166 176.600 0.011 0.000 1.110 100 E CA -0.251 56.154 56.400 0.008 0.000 0.929 100 E CB 0.965 30.675 29.700 0.016 0.000 0.971 100 E HN -0.150 nan 8.360 nan 0.000 0.438 101 V N 1.287 121.217 119.914 0.028 0.000 2.488 101 V HA -0.031 4.088 4.120 -0.001 0.000 0.246 101 V C 1.205 177.338 176.094 0.064 0.000 1.046 101 V CA 1.702 64.023 62.300 0.035 0.000 1.053 101 V CB -0.126 31.715 31.823 0.029 0.000 0.679 101 V HN 0.961 nan 8.190 nan 0.000 0.458 102 T N -0.052 114.554 114.554 0.086 0.000 4.033 102 T HA 0.137 4.487 4.350 -0.001 0.000 0.253 102 T C -0.520 174.257 174.700 0.128 0.000 0.614 102 T CA 0.207 62.384 62.100 0.129 0.000 0.886 102 T CB -0.602 68.393 68.868 0.212 0.000 1.286 102 T HN 0.370 nan 8.240 nan 0.000 0.479 103 T N 4.735 119.309 114.554 0.033 0.000 0.766 103 T HA -0.143 4.207 4.350 -0.001 0.000 0.748 103 T C 1.247 175.977 174.700 0.051 0.000 0.989 103 T CA 1.112 63.181 62.100 -0.052 0.000 3.951 103 T CB -0.023 68.634 68.868 -0.352 0.000 2.231 103 T HN 0.778 nan 8.240 nan 0.000 0.384 104 E N 1.937 122.164 120.200 0.045 0.000 2.028 104 E HA 0.088 4.437 4.350 -0.001 0.000 0.191 104 E C 1.567 178.191 176.600 0.039 0.000 0.988 104 E CA 1.594 58.038 56.400 0.073 0.000 0.799 104 E CB -0.082 29.648 29.700 0.051 0.000 0.755 104 E HN 0.879 nan 8.360 nan 0.000 0.447 105 G N -0.331 108.443 108.800 -0.044 0.000 2.894 105 G HA2 0.469 4.428 3.960 -0.001 0.000 0.164 105 G HA3 0.469 4.428 3.960 -0.001 0.000 0.164 105 G C -0.520 174.318 174.900 -0.104 0.000 1.180 105 G CA -0.169 44.817 45.100 -0.190 0.000 0.997 105 G HN 0.345 nan 8.290 nan 0.000 0.572 106 G N -0.689 108.055 108.800 -0.093 0.000 2.477 106 G HA2 0.537 4.496 3.960 -0.001 0.000 0.304 106 G HA3 0.537 4.496 3.960 -0.001 0.000 0.304 106 G C -0.147 174.765 174.900 0.018 0.000 1.175 106 G CA -0.622 44.425 45.100 -0.089 0.000 0.907 106 G HN 0.515 nan 8.290 nan 0.000 0.509 107 L N 0.274 121.529 121.223 0.053 0.000 2.483 107 L HA 0.079 4.418 4.340 -0.001 0.000 0.275 107 L C 0.029 176.911 176.870 0.019 0.000 1.220 107 L CA -0.267 54.602 54.840 0.050 0.000 0.833 107 L CB 0.909 43.004 42.059 0.061 0.000 1.102 107 L HN 0.452 nan 8.230 nan 0.000 0.490 108 D N 2.120 122.532 120.400 0.020 0.000 2.456 108 D HA 0.182 4.821 4.640 -0.001 0.000 0.219 108 D C 0.487 176.796 176.300 0.015 0.000 1.126 108 D CA -0.303 53.705 54.000 0.013 0.000 0.890 108 D CB 1.254 42.062 40.800 0.013 0.000 1.025 108 D HN 0.193 nan 8.370 nan 0.000 0.511 109 V N 3.612 123.534 119.914 0.014 0.000 2.575 109 V HA 0.039 4.158 4.120 -0.001 0.000 0.242 109 V C 2.415 178.518 176.094 0.015 0.000 1.045 109 V CA 1.137 63.447 62.300 0.017 0.000 1.065 109 V CB -0.540 31.294 31.823 0.019 0.000 0.717 109 V HN 0.598 nan 8.190 nan 0.000 0.467 110 A N 0.834 123.663 122.820 0.014 0.000 2.070 110 A HA -0.033 4.286 4.320 -0.001 0.000 0.220 110 A C 2.136 179.727 177.584 0.012 0.000 1.159 110 A CA 1.817 53.862 52.037 0.014 0.000 0.656 110 A CB -0.732 18.276 19.000 0.013 0.000 0.800 110 A HN 0.563 nan 8.150 nan 0.000 0.453 111 G N -1.743 107.063 108.800 0.011 0.000 3.088 111 G HA2 0.288 4.247 3.960 -0.001 0.000 0.217 111 G HA3 0.288 4.247 3.960 -0.001 0.000 0.217 111 G C 0.661 175.567 174.900 0.010 0.000 1.159 111 G CA 0.243 45.348 45.100 0.009 0.000 0.760 111 G HN 0.591 nan 8.290 nan 0.000 0.550 112 Q N -0.262 119.544 119.800 0.011 0.000 2.248 112 Q HA 0.269 4.608 4.340 -0.001 0.000 0.324 112 Q C 1.115 177.122 176.000 0.012 0.000 0.867 112 Q CA -0.457 55.352 55.803 0.011 0.000 1.101 112 Q CB 0.661 29.406 28.738 0.012 0.000 1.328 112 Q HN 0.207 nan 8.270 nan 0.000 0.408 113 R N 0.718 121.225 120.500 0.011 0.000 2.154 113 R HA -0.188 4.152 4.340 -0.001 0.000 0.248 113 R C 1.130 177.436 176.300 0.011 0.000 1.155 113 R CA 1.791 57.898 56.100 0.012 0.000 0.979 113 R CB 0.048 30.355 30.300 0.011 0.000 0.869 113 R HN 0.354 nan 8.270 nan 0.000 0.452 114 D N 0.133 120.538 120.400 0.009 0.000 2.091 114 D HA -0.138 4.501 4.640 -0.001 0.000 0.199 114 D C 1.713 178.018 176.300 0.008 0.000 0.980 114 D CA 0.920 54.925 54.000 0.008 0.000 0.831 114 D CB -0.109 40.695 40.800 0.007 0.000 0.987 114 D HN 0.162 nan 8.370 nan 0.000 0.460 115 K N 0.334 120.740 120.400 0.009 0.000 2.020 115 K HA -0.161 4.159 4.320 -0.001 0.000 0.212 115 K C 2.066 178.672 176.600 0.011 0.000 1.050 115 K CA 1.180 57.472 56.287 0.009 0.000 0.929 115 K CB 0.007 32.513 32.500 0.010 0.000 0.714 115 K HN -0.037 nan 8.250 nan 0.000 0.443 116 M N 0.621 120.229 119.600 0.013 0.000 2.159 116 M HA -0.147 4.333 4.480 -0.001 0.000 0.263 116 M C 2.199 178.509 176.300 0.016 0.000 1.063 116 M CA 1.442 56.752 55.300 0.017 0.000 1.110 116 M CB -1.182 31.429 32.600 0.019 0.000 1.374 116 M HN 0.234 nan 8.290 nan 0.000 0.411 117 R N 0.519 121.027 120.500 0.014 0.000 2.091 117 R HA -0.186 4.153 4.340 -0.001 0.000 0.238 117 R C 1.596 177.903 176.300 0.011 0.000 1.136 117 R CA 1.856 57.963 56.100 0.012 0.000 0.959 117 R CB -0.076 30.229 30.300 0.009 0.000 0.856 117 R HN 0.344 nan 8.270 nan 0.000 0.437 118 D N 0.023 120.428 120.400 0.009 0.000 2.103 118 D HA -0.092 4.547 4.640 -0.001 0.000 0.199 118 D C 1.802 178.107 176.300 0.008 0.000 0.978 118 D CA 1.349 55.353 54.000 0.007 0.000 0.829 118 D CB -0.346 40.458 40.800 0.006 0.000 0.981 118 D HN 0.355 nan 8.370 nan 0.000 0.464 119 A N 1.019 123.845 122.820 0.010 0.000 1.859 119 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 119 A C 2.634 180.226 177.584 0.014 0.000 1.198 119 A CA 1.813 53.856 52.037 0.011 0.000 0.629 119 A CB -1.183 17.825 19.000 0.013 0.000 0.830 119 A HN 0.354 nan 8.150 nan 0.000 0.446 120 C N -0.859 118.452 119.300 0.018 0.000 2.386 120 C HA -0.150 4.309 4.460 -0.001 0.000 0.279 120 C C 2.755 177.756 174.990 0.017 0.000 1.208 120 C CA 1.592 60.624 59.018 0.023 0.000 1.747 120 C CB -1.145 26.612 27.740 0.028 0.000 2.046 120 C HN 0.776 nan 8.230 nan 0.000 0.453 121 K N 0.629 121.037 120.400 0.012 0.000 2.074 121 K HA -0.239 4.080 4.320 -0.001 0.000 0.209 121 K C 2.354 178.956 176.600 0.003 0.000 1.048 121 K CA 1.757 58.049 56.287 0.007 0.000 0.926 121 K CB -0.323 32.180 32.500 0.005 0.000 0.713 121 K HN 0.424 nan 8.250 nan 0.000 0.444 122 R N 0.539 121.041 120.500 0.003 0.000 2.080 122 R HA -0.149 4.190 4.340 -0.001 0.000 0.236 122 R C 2.337 178.636 176.300 -0.003 0.000 1.137 122 R CA 1.958 58.058 56.100 -0.000 0.000 0.943 122 R CB -0.369 29.932 30.300 0.001 0.000 0.846 122 R HN 0.242 nan 8.270 nan 0.000 0.431 123 L N 0.118 121.341 121.223 0.000 0.000 2.046 123 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 123 L C 2.759 179.623 176.870 -0.011 0.000 1.077 123 L CA 1.266 56.104 54.840 -0.004 0.000 0.747 123 L CB -0.614 41.448 42.059 0.005 0.000 0.896 123 L HN 0.356 nan 8.230 nan 0.000 0.432 124 A N -0.083 122.736 122.820 -0.002 0.000 1.940 124 A HA -0.240 4.079 4.320 -0.001 0.000 0.219 124 A C 1.916 179.490 177.584 -0.017 0.000 1.176 124 A CA 2.005 54.038 52.037 -0.006 0.000 0.631 124 A CB -0.519 18.484 19.000 0.006 0.000 0.814 124 A HN 0.384 nan 8.150 nan 0.000 0.446 125 D N 0.011 120.403 120.400 -0.013 0.000 2.218 125 D HA -0.020 4.619 4.640 -0.001 0.000 0.204 125 D C 1.833 178.119 176.300 -0.023 0.000 0.976 125 D CA 1.352 55.343 54.000 -0.016 0.000 0.853 125 D CB -0.243 40.550 40.800 -0.011 0.000 0.939 125 D HN 0.465 nan 8.370 nan 0.000 0.481 126 A N -0.272 122.532 122.820 -0.027 0.000 2.251 126 A HA 0.416 4.735 4.320 -0.001 0.000 0.209 126 A C 1.659 179.212 177.584 -0.053 0.000 1.187 126 A CA 0.893 52.910 52.037 -0.034 0.000 0.823 126 A CB -0.146 18.837 19.000 -0.029 0.000 0.846 126 A HN 0.222 nan 8.150 nan 0.000 0.486 127 G N -0.788 107.976 108.800 -0.060 0.000 2.136 127 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.242 127 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.242 127 G C -0.019 174.797 174.900 -0.140 0.000 0.989 127 G CA 0.261 45.305 45.100 -0.094 0.000 0.682 127 G HN 0.487 nan 8.290 nan 0.000 0.522 128 I N 0.498 121.006 120.570 -0.102 0.000 2.359 128 I HA 0.321 4.490 4.170 -0.001 0.000 0.294 128 I C 0.637 176.717 176.117 -0.062 0.000 0.987 128 I CA -0.631 60.600 61.300 -0.114 0.000 1.225 128 I CB 1.494 39.460 38.000 -0.056 0.000 1.366 128 I HN 0.048 nan 8.210 nan 0.000 0.466 129 Q N 4.748 124.503 119.800 -0.075 0.000 2.314 129 Q HA 0.352 4.691 4.340 -0.001 0.000 0.257 129 Q C -0.894 175.219 176.000 0.188 0.000 0.975 129 Q CA -0.453 55.415 55.803 0.107 0.000 0.933 129 Q CB 1.745 30.600 28.738 0.197 0.000 1.195 129 Q HN 0.440 nan 8.270 nan 0.000 0.426 130 V N 2.264 122.273 119.914 0.158 0.000 2.465 130 V HA 0.281 4.400 4.120 -0.001 0.000 0.279 130 V C 0.025 176.201 176.094 0.138 0.000 1.045 130 V CA -0.322 62.050 62.300 0.119 0.000 0.938 130 V CB 1.609 33.483 31.823 0.085 0.000 0.986 130 V HN 0.669 nan 8.190 nan 0.000 0.467 131 S N 5.466 121.208 115.700 0.070 0.000 2.478 131 S HA 0.668 5.138 4.470 -0.001 0.000 0.312 131 S C -0.865 173.785 174.600 0.083 0.000 1.094 131 S CA -0.681 57.566 58.200 0.078 0.000 1.081 131 S CB 0.692 63.865 63.200 -0.044 0.000 1.007 131 S HN 0.571 nan 8.310 nan 0.000 0.475 132 L N 5.219 126.501 121.223 0.098 0.000 2.262 132 L HA 0.461 4.801 4.340 -0.001 0.000 0.288 132 L C -0.340 176.592 176.870 0.103 0.000 1.035 132 L CA -0.685 54.207 54.840 0.087 0.000 0.820 132 L CB 0.691 42.787 42.059 0.060 0.000 1.204 132 L HN 0.699 nan 8.230 nan 0.000 0.424 133 F N 6.614 126.553 119.950 -0.018 0.000 2.487 133 F HA 0.386 4.912 4.527 -0.002 0.000 0.364 133 F C 0.259 176.054 175.800 -0.007 0.000 1.126 133 F CA -0.379 57.609 58.000 -0.019 0.000 1.135 133 F CB 0.186 39.146 39.000 -0.067 0.000 1.127 133 F HN 0.325 nan 8.300 nan 0.000 0.559 134 I N 1.950 122.261 120.570 -0.431 0.000 3.145 134 I HA 0.537 4.707 4.170 -0.001 0.000 0.313 134 I C -0.893 175.026 176.117 -0.331 0.000 1.122 134 I CA -1.231 59.890 61.300 -0.299 0.000 0.987 134 I CB 1.673 39.607 38.000 -0.110 0.000 1.236 134 I HN 0.181 nan 8.210 nan 0.000 0.453 135 D N 2.006 122.307 120.400 -0.166 0.000 2.344 135 D HA 0.293 4.932 4.640 -0.001 0.000 0.244 135 D C 0.135 176.399 176.300 -0.059 0.000 1.134 135 D CA -0.054 53.902 54.000 -0.074 0.000 0.930 135 D CB 1.823 42.616 40.800 -0.012 0.000 1.175 135 D HN 0.744 nan 8.370 nan 0.000 0.437 136 A N 1.743 124.540 122.820 -0.038 0.000 3.051 136 A HA 0.104 4.423 4.320 -0.001 0.000 0.257 136 A C -0.012 177.542 177.584 -0.050 0.000 1.785 136 A CA -0.010 52.003 52.037 -0.041 0.000 1.420 136 A CB -0.656 18.320 19.000 -0.040 0.000 1.063 136 A HN 0.400 nan 8.150 nan 0.000 0.630 137 D N -0.254 120.116 120.400 -0.050 0.000 2.492 137 D HA 0.300 4.939 4.640 -0.001 0.000 0.248 137 D C 0.928 177.178 176.300 -0.083 0.000 1.101 137 D CA -0.473 53.487 54.000 -0.068 0.000 0.840 137 D CB 1.013 41.788 40.800 -0.041 0.000 1.209 137 D HN 0.338 nan 8.370 nan 0.000 0.524 138 E N 2.155 122.244 120.200 -0.185 0.000 2.130 138 E HA -0.254 4.095 4.350 -0.001 0.000 0.196 138 E C 1.189 177.761 176.600 -0.047 0.000 0.998 138 E CA 0.843 57.076 56.400 -0.278 0.000 0.806 138 E CB 0.238 29.561 29.700 -0.629 0.000 0.738 138 E HN 0.686 nan 8.360 nan 0.000 0.459 139 E N 0.583 120.756 120.200 -0.044 0.000 2.077 139 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 139 E C 2.117 178.734 176.600 0.029 0.000 0.989 139 E CA 0.974 57.377 56.400 0.004 0.000 0.800 139 E CB 0.217 29.911 29.700 -0.010 0.000 0.746 139 E HN 0.153 nan 8.360 nan 0.000 0.452 140 Q N 0.257 120.066 119.800 0.017 0.000 2.079 140 Q HA -0.114 4.225 4.340 -0.001 0.000 0.200 140 Q C 2.403 178.432 176.000 0.049 0.000 0.974 140 Q CA 1.016 56.831 55.803 0.021 0.000 0.840 140 Q CB -0.253 28.484 28.738 -0.002 0.000 0.898 140 Q HN 0.453 nan 8.270 nan 0.000 0.430 141 I N 0.874 121.495 120.570 0.085 0.000 2.163 141 I HA -0.303 3.866 4.170 -0.001 0.000 0.243 141 I C 2.374 178.574 176.117 0.138 0.000 1.085 141 I CA 1.276 62.659 61.300 0.137 0.000 1.347 141 I CB -0.258 37.908 38.000 0.278 0.000 1.044 141 I HN 0.165 nan 8.210 nan 0.000 0.408 142 K N 0.811 121.330 120.400 0.200 0.000 2.032 142 K HA -0.203 4.116 4.320 -0.001 0.000 0.209 142 K C 2.284 178.923 176.600 0.065 0.000 1.048 142 K CA 1.635 58.005 56.287 0.139 0.000 0.927 142 K CB -0.318 32.282 32.500 0.167 0.000 0.712 142 K HN 0.341 nan 8.250 nan 0.000 0.441 143 A N 1.570 124.425 122.820 0.058 0.000 1.865 143 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 143 A C 2.405 180.006 177.584 0.028 0.000 1.191 143 A CA 2.149 54.208 52.037 0.035 0.000 0.623 143 A CB -0.935 18.083 19.000 0.030 0.000 0.826 143 A HN 0.369 nan 8.150 nan 0.000 0.444 144 A N -0.279 122.560 122.820 0.032 0.000 1.917 144 A HA 0.062 4.382 4.320 -0.001 0.000 0.219 144 A C 2.528 180.121 177.584 0.016 0.000 1.182 144 A CA 2.551 54.604 52.037 0.027 0.000 0.633 144 A CB -1.106 17.912 19.000 0.030 0.000 0.819 144 A HN 1.176 nan 8.150 nan 0.000 0.448 145 A N -0.695 122.130 122.820 0.007 0.000 1.902 145 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 145 A C 2.101 179.678 177.584 -0.011 0.000 1.181 145 A CA 1.770 53.797 52.037 -0.016 0.000 0.623 145 A CB -0.503 18.471 19.000 -0.044 0.000 0.818 145 A HN 0.591 nan 8.150 nan 0.000 0.443 146 E N 0.249 120.449 120.200 -0.001 0.000 2.058 146 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 146 E C 1.955 178.557 176.600 0.004 0.000 0.997 146 E CA 1.710 58.111 56.400 0.001 0.000 0.801 146 E CB -0.241 29.465 29.700 0.009 0.000 0.746 146 E HN 0.290 nan 8.360 nan 0.000 0.450 147 V N 0.079 119.999 119.914 0.010 0.000 2.720 147 V HA -0.146 3.973 4.120 -0.001 0.000 0.256 147 V C 1.713 177.814 176.094 0.012 0.000 1.082 147 V CA 1.554 63.861 62.300 0.012 0.000 1.101 147 V CB -0.351 31.483 31.823 0.017 0.000 0.693 147 V HN 0.638 nan 8.190 nan 0.000 0.479 148 G N -0.903 107.903 108.800 0.010 0.000 2.138 148 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.193 148 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.193 148 G C 0.146 175.061 174.900 0.024 0.000 0.998 148 G CA 0.037 45.144 45.100 0.011 0.000 0.668 148 G HN 1.020 nan 8.290 nan 0.000 0.516 149 A N 0.209 123.049 122.820 0.034 0.000 2.388 149 A HA 0.734 5.053 4.320 -0.001 0.000 0.257 149 A C -0.236 177.392 177.584 0.072 0.000 1.095 149 A CA -0.331 51.745 52.037 0.066 0.000 0.791 149 A CB 0.716 19.761 19.000 0.075 0.000 1.029 149 A HN 0.089 nan 8.150 nan 0.000 0.489 150 P HA 0.059 nan 4.420 nan 0.000 0.217 150 P C -0.304 177.012 177.300 0.027 0.000 1.154 150 P CA 1.055 64.228 63.100 0.121 0.000 0.841 150 P CB 0.109 32.007 31.700 0.330 0.000 0.788 151 F N -1.066 118.873 119.950 -0.019 0.000 2.631 151 F HA 0.524 5.050 4.527 -0.001 0.000 0.328 151 F C 0.396 176.178 175.800 -0.030 0.000 1.067 151 F CA -1.404 56.565 58.000 -0.051 0.000 0.969 151 F CB 1.066 40.006 39.000 -0.100 0.000 1.332 151 F HN -0.319 nan 8.300 nan 0.000 0.490 152 I N -1.380 119.309 120.570 0.199 0.000 2.994 152 I HA 0.684 4.854 4.170 -0.001 0.000 0.306 152 I C -1.598 174.582 176.117 0.105 0.000 1.195 152 I CA -0.830 60.533 61.300 0.104 0.000 1.001 152 I CB 2.592 40.618 38.000 0.043 0.000 1.244 152 I HN 0.653 nan 8.210 nan 0.000 0.437 153 E N 4.529 124.768 120.200 0.065 0.000 2.216 153 E HA 0.513 4.862 4.350 -0.001 0.000 0.260 153 E C -1.457 175.100 176.600 -0.072 0.000 0.880 153 E CA -0.723 55.728 56.400 0.085 0.000 0.765 153 E CB 1.758 31.604 29.700 0.244 0.000 1.174 153 E HN 0.677 nan 8.360 nan 0.000 0.417 154 I N 4.083 124.624 120.570 -0.047 0.000 2.496 154 I HA 0.034 4.204 4.170 -0.001 0.000 0.285 154 I C 0.749 176.801 176.117 -0.108 0.000 1.080 154 I CA -0.263 60.968 61.300 -0.115 0.000 1.404 154 I CB 0.535 38.505 38.000 -0.051 0.000 1.403 154 I HN 0.547 nan 8.210 nan 0.000 0.539 155 H N 5.960 124.802 119.070 -0.379 0.000 2.955 155 H HA 0.049 4.605 4.556 -0.001 0.000 0.290 155 H C 0.563 175.925 175.328 0.056 0.000 1.047 155 H CA -0.176 55.758 56.048 -0.189 0.000 1.484 155 H CB 0.949 30.545 29.762 -0.276 0.000 1.501 155 H HN 0.763 nan 8.280 nan 0.000 0.521 156 T N 0.929 115.458 114.554 -0.043 0.000 3.163 156 T HA 0.118 4.468 4.350 -0.001 0.000 0.252 156 T C 1.920 176.515 174.700 -0.176 0.000 1.056 156 T CA 0.060 62.127 62.100 -0.055 0.000 0.947 156 T CB 0.304 69.233 68.868 0.102 0.000 1.016 156 T HN 0.632 nan 8.240 nan 0.000 0.554 157 G N 1.201 109.570 108.800 -0.718 0.000 2.446 157 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.217 157 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.217 157 G C 1.663 176.429 174.900 -0.224 0.000 1.168 157 G CA 1.092 45.914 45.100 -0.464 0.000 0.771 157 G HN 0.632 nan 8.290 nan 0.000 0.551 158 C N -0.625 118.547 119.300 -0.214 0.000 2.425 158 C HA -0.014 4.445 4.460 -0.001 0.000 0.277 158 C C 2.424 177.408 174.990 -0.010 0.000 1.280 158 C CA 0.641 59.633 59.018 -0.042 0.000 1.744 158 C CB -1.258 26.486 27.740 0.008 0.000 1.989 158 C HN 0.581 nan 8.230 nan 0.000 0.491 159 Y N 2.385 122.616 120.300 -0.115 0.000 2.200 159 Y HA -0.085 4.464 4.550 -0.001 0.000 0.290 159 Y C 2.445 178.310 175.900 -0.059 0.000 1.137 159 Y CA 1.631 59.688 58.100 -0.072 0.000 1.163 159 Y CB -0.454 37.964 38.460 -0.069 0.000 0.988 159 Y HN 0.178 nan 8.280 nan 0.000 0.518 160 A N -0.133 122.545 122.820 -0.237 0.000 2.015 160 A HA -0.128 4.191 4.320 -0.001 0.000 0.219 160 A C 1.404 178.857 177.584 -0.219 0.000 1.163 160 A CA 1.837 53.693 52.037 -0.302 0.000 0.646 160 A CB -0.619 18.303 19.000 -0.130 0.000 0.806 160 A HN 0.594 nan 8.150 nan 0.000 0.448 161 D N -0.324 119.986 120.400 -0.149 0.000 2.350 161 D HA 0.355 4.994 4.640 -0.001 0.000 0.213 161 D C 0.864 177.111 176.300 -0.089 0.000 1.031 161 D CA 0.646 54.587 54.000 -0.099 0.000 0.861 161 D CB -0.031 40.736 40.800 -0.055 0.000 0.926 161 D HN 0.455 nan 8.370 nan 0.000 0.520 162 A N 0.927 123.679 122.820 -0.113 0.000 2.603 162 A HA -0.110 4.209 4.320 -0.001 0.000 0.235 162 A C 1.124 178.664 177.584 -0.073 0.000 1.035 162 A CA 0.510 52.498 52.037 -0.081 0.000 0.755 162 A CB 0.297 19.241 19.000 -0.093 0.000 0.954 162 A HN 0.115 nan 8.150 nan 0.000 0.511 163 K N 0.391 120.764 120.400 -0.046 0.000 2.374 163 K HA 0.078 4.398 4.320 -0.001 0.000 0.196 163 K C 0.270 176.849 176.600 -0.035 0.000 1.023 163 K CA 1.009 57.272 56.287 -0.039 0.000 1.103 163 K CB 0.173 32.657 32.500 -0.027 0.000 0.848 163 K HN 0.929 nan 8.250 nan 0.000 0.528 164 T N -2.947 111.587 114.554 -0.033 0.000 2.900 164 T HA 0.193 4.542 4.350 -0.001 0.000 0.303 164 T C 0.115 174.801 174.700 -0.024 0.000 1.142 164 T CA -0.885 61.200 62.100 -0.025 0.000 1.007 164 T CB 1.820 70.679 68.868 -0.015 0.000 1.156 164 T HN -0.235 nan 8.240 nan 0.000 0.490 165 D N 1.011 121.400 120.400 -0.018 0.000 2.182 165 D HA -0.048 4.591 4.640 -0.001 0.000 0.201 165 D C 2.166 178.469 176.300 0.004 0.000 0.986 165 D CA 1.638 55.633 54.000 -0.009 0.000 0.847 165 D CB -0.426 40.372 40.800 -0.004 0.000 0.942 165 D HN 0.754 nan 8.370 nan 0.000 0.467 166 A N 0.687 123.509 122.820 0.003 0.000 1.897 166 A HA -0.144 4.175 4.320 -0.001 0.000 0.215 166 A C 2.127 179.718 177.584 0.013 0.000 1.181 166 A CA 1.297 53.340 52.037 0.009 0.000 0.620 166 A CB -0.417 18.585 19.000 0.004 0.000 0.821 166 A HN 0.197 nan 8.150 nan 0.000 0.443 167 E N -0.498 119.705 120.200 0.005 0.000 2.106 167 E HA -0.252 4.097 4.350 -0.001 0.000 0.192 167 E C 2.182 178.795 176.600 0.022 0.000 0.984 167 E CA 1.275 57.679 56.400 0.007 0.000 0.806 167 E CB -0.121 29.575 29.700 -0.006 0.000 0.750 167 E HN 0.760 nan 8.360 nan 0.000 0.458 168 Q N -0.043 119.764 119.800 0.011 0.000 2.050 168 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 168 Q C 2.071 178.155 176.000 0.141 0.000 0.980 168 Q CA 1.504 57.329 55.803 0.035 0.000 0.840 168 Q CB -0.187 28.525 28.738 -0.043 0.000 0.898 168 Q HN 0.314 nan 8.270 nan 0.000 0.424 169 A N 0.481 123.355 122.820 0.090 0.000 1.933 169 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 169 A C 1.955 179.578 177.584 0.065 0.000 1.175 169 A CA 1.638 53.725 52.037 0.083 0.000 0.628 169 A CB -0.624 18.405 19.000 0.049 0.000 0.814 169 A HN 0.551 nan 8.150 nan 0.000 0.444 170 Q N -0.741 119.090 119.800 0.051 0.000 2.002 170 Q HA -0.212 4.128 4.340 -0.001 0.000 0.204 170 Q C 2.076 178.101 176.000 0.041 0.000 0.988 170 Q CA 1.752 57.575 55.803 0.034 0.000 0.843 170 Q CB -0.149 28.604 28.738 0.025 0.000 0.908 170 Q HN 0.611 nan 8.270 nan 0.000 0.420 171 E N 0.511 120.755 120.200 0.074 0.000 2.118 171 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 171 E C 2.030 178.661 176.600 0.051 0.000 0.992 171 E CA 0.634 57.086 56.400 0.087 0.000 0.804 171 E CB -0.329 29.470 29.700 0.164 0.000 0.741 171 E HN 0.395 nan 8.360 nan 0.000 0.458 172 L N 0.506 121.775 121.223 0.078 0.000 1.970 172 L HA -0.227 4.112 4.340 -0.001 0.000 0.212 172 L C 2.361 179.190 176.870 -0.069 0.000 1.071 172 L CA 1.761 56.561 54.840 -0.067 0.000 0.751 172 L CB -0.518 41.542 42.059 0.002 0.000 0.889 172 L HN 0.094 nan 8.230 nan 0.000 0.432 173 A N -0.320 122.486 122.820 -0.023 0.000 1.978 173 A HA -0.291 4.028 4.320 -0.001 0.000 0.220 173 A C 2.341 179.905 177.584 -0.032 0.000 1.170 173 A CA 1.963 53.985 52.037 -0.024 0.000 0.636 173 A CB -0.653 18.341 19.000 -0.009 0.000 0.810 173 A HN 0.505 nan 8.150 nan 0.000 0.448 174 R N -0.336 120.147 120.500 -0.029 0.000 2.092 174 R HA -0.044 4.295 4.340 -0.001 0.000 0.231 174 R C 1.858 178.130 176.300 -0.047 0.000 1.119 174 R CA 1.649 57.728 56.100 -0.036 0.000 0.970 174 R CB -0.324 29.962 30.300 -0.024 0.000 0.864 174 R HN 0.575 nan 8.270 nan 0.000 0.440 175 I N 0.353 120.884 120.570 -0.064 0.000 2.286 175 I HA -0.153 4.016 4.170 -0.001 0.000 0.245 175 I C 2.524 178.604 176.117 -0.063 0.000 1.104 175 I CA 0.999 62.252 61.300 -0.079 0.000 1.397 175 I CB -0.396 37.519 38.000 -0.142 0.000 1.072 175 I HN 0.260 nan 8.210 nan 0.000 0.417 176 A N 1.105 123.884 122.820 -0.067 0.000 1.908 176 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 176 A C 2.335 179.911 177.584 -0.014 0.000 1.181 176 A CA 1.645 53.656 52.037 -0.044 0.000 0.627 176 A CB -0.411 18.562 19.000 -0.044 0.000 0.818 176 A HN 0.318 nan 8.150 nan 0.000 0.445 177 K N -0.507 119.884 120.400 -0.014 0.000 2.025 177 K HA 0.005 4.324 4.320 -0.001 0.000 0.207 177 K C 2.355 178.977 176.600 0.037 0.000 1.049 177 K CA 0.998 57.288 56.287 0.006 0.000 0.933 177 K CB -0.340 32.147 32.500 -0.021 0.000 0.714 177 K HN 0.417 nan 8.250 nan 0.000 0.438 178 A N 1.701 124.526 122.820 0.007 0.000 1.940 178 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 178 A C 2.357 180.001 177.584 0.100 0.000 1.176 178 A CA 1.991 54.052 52.037 0.041 0.000 0.631 178 A CB -0.622 18.373 19.000 -0.008 0.000 0.814 178 A HN 0.355 nan 8.150 nan 0.000 0.446 179 A N -1.188 121.660 122.820 0.047 0.000 1.873 179 A HA -0.044 4.275 4.320 -0.001 0.000 0.215 179 A C 2.308 179.921 177.584 0.048 0.000 1.186 179 A CA 2.170 54.229 52.037 0.036 0.000 0.616 179 A CB -1.226 17.777 19.000 0.005 0.000 0.823 179 A HN 0.416 nan 8.150 nan 0.000 0.442 180 T N -0.718 113.870 114.554 0.057 0.000 2.746 180 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 180 T C 1.612 176.358 174.700 0.077 0.000 1.039 180 T CA 1.587 63.718 62.100 0.051 0.000 1.142 180 T CB -0.396 68.503 68.868 0.053 0.000 0.866 180 T HN 0.435 nan 8.240 nan 0.000 0.444 181 F N 2.210 122.144 119.950 -0.028 0.000 2.075 181 F HA -0.032 4.494 4.527 -0.001 0.000 0.297 181 F C 2.493 178.275 175.800 -0.031 0.000 1.113 181 F CA 1.080 59.064 58.000 -0.027 0.000 1.218 181 F CB -0.821 38.164 39.000 -0.025 0.000 0.984 181 F HN 0.142 nan 8.300 nan 0.000 0.472 182 A N 0.447 123.323 122.820 0.093 0.000 1.892 182 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 182 A C 2.429 179.943 177.584 -0.117 0.000 1.188 182 A CA 2.297 54.319 52.037 -0.025 0.000 0.631 182 A CB -1.691 17.328 19.000 0.031 0.000 0.822 182 A HN 0.538 nan 8.150 nan 0.000 0.447 183 A N 0.225 122.997 122.820 -0.080 0.000 1.908 183 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 183 A C 2.498 180.005 177.584 -0.128 0.000 1.181 183 A CA 2.528 54.508 52.037 -0.095 0.000 0.627 183 A CB -1.111 17.855 19.000 -0.057 0.000 0.818 183 A HN 1.194 nan 8.150 nan 0.000 0.445 184 S N -0.912 114.694 115.700 -0.157 0.000 2.442 184 S HA -0.058 4.412 4.470 -0.001 0.000 0.236 184 S C 1.180 175.644 174.600 -0.227 0.000 1.007 184 S CA 1.424 59.515 58.200 -0.182 0.000 0.965 184 S CB -0.346 62.733 63.200 -0.202 0.000 0.773 184 S HN 0.218 nan 8.310 nan 0.000 0.504 185 L N 1.448 122.504 121.223 -0.277 0.000 2.629 185 L HA 0.448 4.788 4.340 -0.001 0.000 0.230 185 L C 1.701 178.474 176.870 -0.160 0.000 1.151 185 L CA 0.601 55.295 54.840 -0.242 0.000 0.924 185 L CB -0.547 41.338 42.059 -0.290 0.000 1.137 185 L HN 0.543 nan 8.230 nan 0.000 0.457 186 G N -0.333 108.380 108.800 -0.145 0.000 2.147 186 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.244 186 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.244 186 G C 0.213 175.025 174.900 -0.147 0.000 1.005 186 G CA 0.118 45.142 45.100 -0.127 0.000 0.713 186 G HN 0.276 nan 8.290 nan 0.000 0.515 187 L N -0.230 120.899 121.223 -0.155 0.000 2.325 187 L HA 0.519 4.859 4.340 -0.001 0.000 0.279 187 L C 0.861 177.583 176.870 -0.247 0.000 1.054 187 L CA -0.799 53.933 54.840 -0.181 0.000 0.804 187 L CB 1.278 43.268 42.059 -0.116 0.000 1.200 187 L HN 0.006 nan 8.230 nan 0.000 0.436 188 K N 1.552 121.680 120.400 -0.453 0.000 2.144 188 K HA 0.531 4.850 4.320 -0.001 0.000 0.270 188 K C -0.891 175.536 176.600 -0.288 0.000 1.005 188 K CA -0.410 55.535 56.287 -0.570 0.000 0.932 188 K CB 2.029 33.677 32.500 -1.420 0.000 1.021 188 K HN 0.372 nan 8.250 nan 0.000 0.462 189 V N 2.706 122.575 119.914 -0.075 0.000 2.638 189 V HA 0.477 4.596 4.120 -0.001 0.000 0.306 189 V C -1.289 174.883 176.094 0.130 0.000 1.052 189 V CA -0.690 61.640 62.300 0.050 0.000 0.885 189 V CB 1.643 33.475 31.823 0.016 0.000 0.999 189 V HN 0.726 nan 8.190 nan 0.000 0.424 190 N N 3.588 122.376 118.700 0.146 0.000 2.741 190 N HA 0.971 5.710 4.740 -0.001 0.000 0.310 190 N C -0.461 175.100 175.510 0.086 0.000 1.295 190 N CA 0.045 53.170 53.050 0.125 0.000 0.893 190 N CB 2.055 40.604 38.487 0.103 0.000 1.247 190 N HN 1.237 nan 8.380 nan 0.000 0.596 191 A N -1.344 121.529 122.820 0.089 0.000 2.604 191 A HA 0.850 5.169 4.320 -0.001 0.000 0.295 191 A C -0.673 177.000 177.584 0.149 0.000 1.067 191 A CA -0.073 52.022 52.037 0.097 0.000 0.683 191 A CB 1.502 20.525 19.000 0.038 0.000 1.281 191 A HN 0.838 nan 8.150 nan 0.000 0.407 192 G N -0.587 108.355 108.800 0.238 0.000 2.328 192 G HA2 0.663 4.622 3.960 -0.001 0.000 0.295 192 G HA3 0.663 4.622 3.960 -0.001 0.000 0.295 192 G C -0.976 174.196 174.900 0.455 0.000 1.413 192 G CA 0.538 45.802 45.100 0.273 0.000 0.817 192 G HN 2.624 nan 8.290 nan 0.000 0.546 193 H N -1.523 117.676 119.070 0.215 0.000 4.213 193 H HA 0.339 4.894 4.556 -0.001 0.000 0.363 193 H C 1.048 176.480 175.328 0.172 0.000 0.918 193 H CA 1.860 58.045 56.048 0.230 0.000 1.096 193 H CB -0.824 29.198 29.762 0.433 0.000 1.272 193 H HN 2.676 nan 8.280 nan 0.000 0.359 194 G N 2.931 111.716 108.800 -0.024 0.000 2.176 194 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.253 194 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.253 194 G C 0.373 175.287 174.900 0.023 0.000 0.979 194 G CA 0.028 45.085 45.100 -0.072 0.000 0.641 194 G HN 0.651 nan 8.290 nan 0.000 0.530 195 L N 1.919 123.185 121.223 0.072 0.000 2.416 195 L HA 0.536 4.875 4.340 -0.001 0.000 0.272 195 L C 1.258 178.131 176.870 0.004 0.000 1.161 195 L CA 0.613 55.492 54.840 0.066 0.000 0.845 195 L CB 0.839 42.933 42.059 0.060 0.000 1.119 195 L HN 0.471 nan 8.230 nan 0.000 0.464 196 T N -1.859 112.692 114.554 -0.004 0.000 2.858 196 T HA 0.322 4.671 4.350 -0.001 0.000 0.285 196 T C 0.828 175.454 174.700 -0.122 0.000 1.052 196 T CA -0.599 61.480 62.100 -0.036 0.000 1.009 196 T CB 0.646 69.570 68.868 0.095 0.000 1.241 196 T HN 0.338 nan 8.240 nan 0.000 0.542 197 Y N -0.291 119.969 120.300 -0.066 0.000 2.403 197 Y HA 0.007 4.558 4.550 0.000 0.000 0.291 197 Y C 2.338 178.067 175.900 -0.284 0.000 1.143 197 Y CA 1.477 59.461 58.100 -0.193 0.000 1.257 197 Y CB -0.570 37.710 38.460 -0.299 0.000 0.984 197 Y HN 0.775 nan 8.280 nan 0.000 0.550 198 H N -1.431 117.725 119.070 0.143 0.000 2.575 198 H HA 0.106 4.661 4.556 -0.002 0.000 0.267 198 H C 1.109 176.473 175.328 0.061 0.000 0.966 198 H CA 0.693 56.794 56.048 0.088 0.000 1.165 198 H CB 0.119 29.919 29.762 0.063 0.000 1.433 198 H HN 0.503 nan 8.280 nan 0.000 0.544 199 N N -0.678 118.106 118.700 0.140 0.000 2.160 199 N HA -0.011 4.728 4.740 -0.001 0.000 0.226 199 N C 0.869 176.511 175.510 0.220 0.000 1.256 199 N CA 0.137 53.284 53.050 0.162 0.000 0.890 199 N CB 0.443 38.950 38.487 0.034 0.000 1.116 199 N HN 0.039 nan 8.380 nan 0.000 0.517 200 V N 1.744 121.720 119.914 0.104 0.000 2.453 200 V HA -0.095 4.024 4.120 -0.001 0.000 0.247 200 V C 2.206 178.326 176.094 0.045 0.000 1.048 200 V CA 1.622 63.958 62.300 0.059 0.000 1.049 200 V CB -0.393 31.411 31.823 -0.033 0.000 0.672 200 V HN 0.214 nan 8.190 nan 0.000 0.457 201 K N 0.198 120.626 120.400 0.048 0.000 2.074 201 K HA -0.180 4.140 4.320 -0.001 0.000 0.209 201 K C 2.225 178.841 176.600 0.026 0.000 1.048 201 K CA 1.580 57.886 56.287 0.033 0.000 0.926 201 K CB -0.462 32.062 32.500 0.041 0.000 0.713 201 K HN 0.577 nan 8.250 nan 0.000 0.444 202 A N 1.404 124.255 122.820 0.052 0.000 1.933 202 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 202 A C 2.026 179.566 177.584 -0.073 0.000 1.175 202 A CA 1.194 53.241 52.037 0.017 0.000 0.628 202 A CB -0.321 18.732 19.000 0.087 0.000 0.814 202 A HN 0.107 nan 8.150 nan 0.000 0.444 203 I N -0.354 120.155 120.570 -0.102 0.000 2.333 203 I HA -0.128 4.041 4.170 -0.001 0.000 0.246 203 I C 2.885 178.956 176.117 -0.075 0.000 1.106 203 I CA 1.291 62.496 61.300 -0.158 0.000 1.411 203 I CB -1.536 36.368 38.000 -0.160 0.000 1.082 203 I HN 0.347 nan 8.210 nan 0.000 0.420 204 A N 0.981 123.778 122.820 -0.038 0.000 1.972 204 A HA -0.074 4.245 4.320 -0.001 0.000 0.219 204 A C 2.477 180.047 177.584 -0.023 0.000 1.169 204 A CA 1.668 53.690 52.037 -0.025 0.000 0.635 204 A CB -0.591 18.400 19.000 -0.016 0.000 0.810 204 A HN 0.396 nan 8.150 nan 0.000 0.446 205 A N -0.320 122.486 122.820 -0.023 0.000 2.121 205 A HA 0.165 4.485 4.320 -0.001 0.000 0.218 205 A C 1.009 178.579 177.584 -0.023 0.000 1.154 205 A CA 0.185 52.211 52.037 -0.018 0.000 0.679 205 A CB -0.542 18.451 19.000 -0.012 0.000 0.795 205 A HN 0.481 nan 8.150 nan 0.000 0.458 206 I N 1.022 121.571 120.570 -0.035 0.000 2.664 206 I HA -0.008 4.162 4.170 -0.001 0.000 0.284 206 I C -1.398 174.707 176.117 -0.019 0.000 1.154 206 I CA -1.267 60.013 61.300 -0.033 0.000 1.402 206 I CB 0.810 38.781 38.000 -0.050 0.000 1.395 206 I HN 0.115 nan 8.210 nan 0.000 0.545 207 P HA -0.215 nan 4.420 nan 0.000 0.214 207 P C 1.061 178.360 177.300 -0.001 0.000 1.169 207 P CA 1.380 64.476 63.100 -0.007 0.000 0.908 207 P CB 0.175 31.872 31.700 -0.005 0.000 0.791 208 E N -1.445 118.755 120.200 0.001 0.000 2.333 208 E HA -0.121 4.228 4.350 -0.001 0.000 0.200 208 E C 0.530 177.147 176.600 0.029 0.000 1.010 208 E CA 0.694 57.099 56.400 0.009 0.000 0.841 208 E CB -0.775 28.926 29.700 0.002 0.000 0.757 208 E HN 0.220 nan 8.360 nan 0.000 0.508 209 M N 0.589 120.204 119.600 0.024 0.000 2.269 209 M HA -0.033 4.446 4.480 -0.001 0.000 0.350 209 M C 1.296 177.644 176.300 0.080 0.000 1.429 209 M CA 0.781 56.109 55.300 0.048 0.000 1.063 209 M CB 0.311 32.921 32.600 0.017 0.000 1.841 209 M HN 0.143 nan 8.290 nan 0.000 0.455 210 H N 2.025 121.113 119.070 0.031 0.000 2.388 210 H HA 0.246 4.801 4.556 -0.001 0.000 0.304 210 H C -0.255 175.100 175.328 0.045 0.000 1.049 210 H CA 0.896 56.978 56.048 0.056 0.000 1.371 210 H CB 0.972 30.809 29.762 0.124 0.000 1.436 210 H HN 0.757 nan 8.280 nan 0.000 0.544 211 E N 0.329 120.626 120.200 0.163 0.000 2.343 211 E HA 0.377 4.726 4.350 -0.001 0.000 0.278 211 E C -1.608 175.017 176.600 0.042 0.000 0.910 211 E CA -0.578 55.855 56.400 0.055 0.000 0.757 211 E CB 2.067 31.812 29.700 0.075 0.000 1.218 211 E HN 0.170 nan 8.360 nan 0.000 0.435 212 L N 3.318 124.548 121.223 0.011 0.000 2.317 212 L HA 0.522 4.861 4.340 -0.001 0.000 0.281 212 L C -0.381 176.497 176.870 0.014 0.000 1.024 212 L CA -1.041 53.811 54.840 0.020 0.000 0.810 212 L CB 1.591 43.654 42.059 0.006 0.000 1.240 212 L HN 0.476 nan 8.230 nan 0.000 0.427 213 N N 4.660 123.382 118.700 0.036 0.000 2.446 213 N HA 0.592 5.332 4.740 -0.001 0.000 0.265 213 N C -0.998 174.544 175.510 0.052 0.000 0.975 213 N CA -0.239 52.828 53.050 0.028 0.000 0.928 213 N CB 2.302 40.802 38.487 0.021 0.000 1.160 213 N HN 0.447 nan 8.380 nan 0.000 0.495 214 I N 0.164 120.752 120.570 0.030 0.000 2.582 214 I HA 0.449 4.618 4.170 -0.001 0.000 0.292 214 I C 0.916 177.060 176.117 0.045 0.000 1.066 214 I CA -0.649 60.673 61.300 0.037 0.000 1.053 214 I CB 2.375 40.361 38.000 -0.023 0.000 1.241 214 I HN 0.521 nan 8.210 nan 0.000 0.421 215 G N 2.287 111.146 108.800 0.098 0.000 2.509 215 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.168 215 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.168 215 G C 1.222 176.222 174.900 0.166 0.000 1.415 215 G CA 0.158 45.331 45.100 0.121 0.000 0.686 215 G HN 0.673 nan 8.290 nan 0.000 0.677 216 H N 1.332 120.512 119.070 0.183 0.000 2.321 216 H HA -0.180 4.375 4.556 -0.001 0.000 0.295 216 H C 2.671 178.034 175.328 0.059 0.000 1.102 216 H CA 2.210 58.323 56.048 0.108 0.000 1.266 216 H CB -0.151 29.617 29.762 0.009 0.000 1.363 216 H HN 0.290 nan 8.280 nan 0.000 0.492 217 A N 0.870 123.730 122.820 0.066 0.000 1.972 217 A HA -0.103 4.216 4.320 -0.001 0.000 0.219 217 A C 2.789 180.431 177.584 0.095 0.000 1.169 217 A CA 1.342 53.412 52.037 0.054 0.000 0.635 217 A CB -0.645 18.391 19.000 0.061 0.000 0.810 217 A HN 0.469 nan 8.150 nan 0.000 0.446 218 I N -0.073 120.529 120.570 0.054 0.000 2.286 218 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 218 I C 1.998 178.161 176.117 0.076 0.000 1.104 218 I CA 0.792 62.162 61.300 0.117 0.000 1.397 218 I CB -0.204 37.826 38.000 0.051 0.000 1.072 218 I HN 0.233 nan 8.210 nan 0.000 0.417 219 I N 0.862 121.433 120.570 0.003 0.000 2.394 219 I HA -0.147 4.023 4.170 -0.001 0.000 0.251 219 I C 2.673 178.748 176.117 -0.070 0.000 1.136 219 I CA 1.497 62.786 61.300 -0.019 0.000 1.425 219 I CB -2.089 35.910 38.000 -0.003 0.000 1.079 219 I HN 0.206 nan 8.210 nan 0.000 0.425 220 G N 0.818 109.521 108.800 -0.163 0.000 2.422 220 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.218 220 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.218 220 G C 1.879 176.752 174.900 -0.045 0.000 1.140 220 G CA 0.775 45.783 45.100 -0.153 0.000 0.775 220 G HN 0.279 nan 8.290 nan 0.000 0.545 221 R N 0.956 121.462 120.500 0.010 0.000 2.100 221 R HA 0.312 4.652 4.340 -0.001 0.000 0.220 221 R C 2.643 178.925 176.300 -0.031 0.000 1.091 221 R CA 1.537 57.616 56.100 -0.034 0.000 0.986 221 R CB -0.823 29.429 30.300 -0.080 0.000 0.888 221 R HN 0.151 nan 8.270 nan 0.000 0.444 222 A N 0.732 123.555 122.820 0.005 0.000 1.908 222 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 222 A C 2.199 179.783 177.584 0.001 0.000 1.181 222 A CA 1.957 53.999 52.037 0.009 0.000 0.627 222 A CB -1.081 17.935 19.000 0.026 0.000 0.818 222 A HN 0.347 nan 8.150 nan 0.000 0.445 223 V N -3.351 116.561 119.914 -0.004 0.000 2.867 223 V HA -0.203 3.916 4.120 -0.001 0.000 0.260 223 V C 2.047 178.137 176.094 -0.005 0.000 1.099 223 V CA 1.945 64.246 62.300 0.001 0.000 1.122 223 V CB -0.815 31.009 31.823 0.003 0.000 0.708 223 V HN 0.408 nan 8.190 nan 0.000 0.490 224 M N 1.990 121.579 119.600 -0.018 0.000 2.257 224 M HA 0.066 4.545 4.480 -0.001 0.000 0.260 224 M C 2.401 178.686 176.300 -0.025 0.000 1.102 224 M CA 2.327 57.613 55.300 -0.024 0.000 1.169 224 M CB -1.506 31.072 32.600 -0.038 0.000 1.323 224 M HN 0.683 nan 8.290 nan 0.000 0.447 225 T N -2.071 112.462 114.554 -0.035 0.000 3.044 225 T HA 0.448 4.798 4.350 -0.001 0.000 0.250 225 T C 0.876 175.567 174.700 -0.016 0.000 1.081 225 T CA 0.534 62.614 62.100 -0.033 0.000 1.040 225 T CB -0.026 68.807 68.868 -0.057 0.000 0.962 225 T HN 0.599 nan 8.240 nan 0.000 0.506 226 G N 0.510 109.307 108.800 -0.005 0.000 2.697 226 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.686 226 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.686 226 G C 0.090 175.000 174.900 0.017 0.000 1.179 226 G CA -0.246 44.858 45.100 0.008 0.000 0.765 226 G HN 0.284 nan 8.290 nan 0.000 0.649 227 L N 0.829 122.069 121.223 0.029 0.000 2.083 227 L HA -0.061 4.278 4.340 -0.001 0.000 0.209 227 L C 3.033 179.929 176.870 0.043 0.000 1.083 227 L CA 2.501 57.365 54.840 0.040 0.000 0.752 227 L CB -0.231 41.855 42.059 0.044 0.000 0.899 227 L HN 0.864 nan 8.230 nan 0.000 0.433 228 K N -0.036 120.386 120.400 0.036 0.000 1.991 228 K HA -0.241 4.078 4.320 -0.001 0.000 0.212 228 K C 1.563 178.185 176.600 0.036 0.000 1.049 228 K CA 2.130 58.439 56.287 0.036 0.000 0.932 228 K CB -0.087 32.431 32.500 0.029 0.000 0.717 228 K HN 0.315 nan 8.250 nan 0.000 0.441 229 D N 0.220 120.634 120.400 0.025 0.000 2.219 229 D HA -0.095 4.545 4.640 -0.001 0.000 0.205 229 D C 1.727 178.050 176.300 0.038 0.000 0.970 229 D CA 1.054 55.065 54.000 0.019 0.000 0.851 229 D CB -0.096 40.702 40.800 -0.004 0.000 0.943 229 D HN 0.381 nan 8.370 nan 0.000 0.488 230 A N 0.687 123.539 122.820 0.053 0.000 1.877 230 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 230 A C 2.525 180.228 177.584 0.198 0.000 1.186 230 A CA 1.145 53.259 52.037 0.128 0.000 0.620 230 A CB -0.739 18.334 19.000 0.122 0.000 0.822 230 A HN 0.135 nan 8.150 nan 0.000 0.443 231 V N -0.109 119.872 119.914 0.112 0.000 2.307 231 V HA -0.224 3.895 4.120 -0.001 0.000 0.245 231 V C 3.079 179.217 176.094 0.073 0.000 1.045 231 V CA 1.935 64.282 62.300 0.079 0.000 1.024 231 V CB -1.285 30.567 31.823 0.049 0.000 0.651 231 V HN 0.617 nan 8.190 nan 0.000 0.449 232 A N -0.557 122.302 122.820 0.065 0.000 1.883 232 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 232 A C 2.219 179.845 177.584 0.070 0.000 1.186 232 A CA 1.794 53.862 52.037 0.052 0.000 0.624 232 A CB -0.498 18.525 19.000 0.039 0.000 0.822 232 A HN 0.514 nan 8.150 nan 0.000 0.444 233 E N -1.015 119.249 120.200 0.107 0.000 2.058 233 E HA -0.248 4.101 4.350 -0.001 0.000 0.194 233 E C 1.958 178.666 176.600 0.180 0.000 0.997 233 E CA 1.727 58.213 56.400 0.144 0.000 0.801 233 E CB -0.448 29.349 29.700 0.161 0.000 0.746 233 E HN 0.577 nan 8.360 nan 0.000 0.450 234 M N 1.332 121.054 119.600 0.203 0.000 2.065 234 M HA -0.192 4.287 4.480 -0.001 0.000 0.259 234 M C 2.046 178.341 176.300 -0.009 0.000 1.069 234 M CA 1.735 57.030 55.300 -0.009 0.000 1.110 234 M CB -0.350 32.157 32.600 -0.153 0.000 1.328 234 M HN -0.151 nan 8.290 nan 0.000 0.405 235 K N -0.179 120.227 120.400 0.011 0.000 2.032 235 K HA -0.162 4.158 4.320 -0.001 0.000 0.209 235 K C 2.223 178.828 176.600 0.009 0.000 1.048 235 K CA 1.899 58.188 56.287 0.003 0.000 0.927 235 K CB -0.519 31.986 32.500 0.008 0.000 0.712 235 K HN 0.427 nan 8.250 nan 0.000 0.441 236 R N 0.185 120.700 120.500 0.025 0.000 2.094 236 R HA -0.136 4.203 4.340 -0.001 0.000 0.239 236 R C 2.244 178.556 176.300 0.021 0.000 1.137 236 R CA 1.946 58.060 56.100 0.024 0.000 0.943 236 R CB -0.477 29.842 30.300 0.032 0.000 0.850 236 R HN 0.239 nan 8.270 nan 0.000 0.433 237 L N 0.145 121.385 121.223 0.029 0.000 2.042 237 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 237 L C 2.752 179.625 176.870 0.006 0.000 1.076 237 L CA 1.608 56.461 54.840 0.022 0.000 0.749 237 L CB -0.379 41.697 42.059 0.029 0.000 0.893 237 L HN 0.337 nan 8.230 nan 0.000 0.432 238 M N -0.565 119.031 119.600 -0.006 0.000 2.080 238 M HA -0.242 4.237 4.480 -0.001 0.000 0.260 238 M C 2.272 178.567 176.300 -0.008 0.000 1.068 238 M CA 1.838 57.130 55.300 -0.013 0.000 1.109 238 M CB -0.351 32.235 32.600 -0.022 0.000 1.342 238 M HN 0.207 nan 8.290 nan 0.000 0.405 239 L N -0.474 120.746 121.223 -0.005 0.000 2.131 239 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 239 L C 2.157 179.027 176.870 0.000 0.000 1.092 239 L CA 1.279 56.116 54.840 -0.004 0.000 0.759 239 L CB -0.841 41.217 42.059 -0.002 0.000 0.903 239 L HN 0.407 nan 8.230 nan 0.000 0.435 240 E N 0.447 120.650 120.200 0.005 0.000 2.106 240 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 240 E C 2.343 178.948 176.600 0.007 0.000 0.984 240 E CA 1.014 57.419 56.400 0.008 0.000 0.806 240 E CB -0.120 29.587 29.700 0.013 0.000 0.750 240 E HN 0.479 nan 8.360 nan 0.000 0.458 241 A N 1.605 124.428 122.820 0.006 0.000 1.972 241 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 241 A C 2.071 179.655 177.584 0.001 0.000 1.169 241 A CA 1.081 53.121 52.037 0.005 0.000 0.635 241 A CB -0.194 18.808 19.000 0.004 0.000 0.810 241 A HN -0.002 nan 8.150 nan 0.000 0.446 242 R N -0.072 120.426 120.500 -0.003 0.000 2.193 242 R HA 0.027 4.366 4.340 -0.001 0.000 0.213 242 R C 1.416 177.715 176.300 -0.002 0.000 1.055 242 R CA 0.594 56.690 56.100 -0.005 0.000 0.995 242 R CB -1.039 29.255 30.300 -0.010 0.000 0.893 242 R HN 0.476 nan 8.270 nan 0.000 0.459 243 G N 0.000 108.800 108.800 0.000 0.000 5.446 243 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 243 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 243 G CA 0.000 45.101 45.100 0.002 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925