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 1m7g_1_B DATA FIRST_RESID 23 DATA SEQUENCE QRGLTIWLTG LSASGKSTLA VELEHQLVRD RRVHAYRLDG DNIRFGLNKD DATA SEQUENCE LGFSEADRNE NIRRIAEVAK LFADSNSIAI TSFISPYRKD RDTARQLHEV DATA SEQUENCE XXXXXXXGLP FVEVYVDVPV EVAEQRDPKG LYKKAREGVI KEFTGISAPY DATA SEQUENCE EAPANPEVHV KNYELPVQDA VKQIIDYLDT KGYLPAKKE 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 23 Q HA 0.000 nan 4.340 nan 0.000 0.214 23 Q C 0.000 176.045 176.000 0.075 0.000 1.003 23 Q CA 0.000 55.854 55.803 0.086 0.000 1.022 23 Q CB 0.000 28.813 28.738 0.125 0.000 1.108 24 R N 1.525 122.071 120.500 0.076 0.000 2.297 24 R HA 0.773 5.113 4.340 -0.001 0.000 0.308 24 R C 0.272 176.609 176.300 0.060 0.000 1.029 24 R CA -0.040 56.099 56.100 0.065 0.000 0.929 24 R CB 1.226 31.570 30.300 0.073 0.000 1.046 24 R HN 0.467 nan 8.270 nan 0.000 0.461 25 G N 2.647 111.484 108.800 0.060 0.000 2.504 25 G HA2 0.611 4.571 3.960 -0.001 0.000 0.288 25 G HA3 0.611 4.571 3.960 -0.001 0.000 0.288 25 G C -0.689 174.238 174.900 0.045 0.000 1.182 25 G CA -0.872 44.273 45.100 0.075 0.000 0.894 25 G HN 0.745 nan 8.290 nan 0.000 0.521 26 L N -2.783 118.478 121.223 0.063 0.000 2.940 26 L HA 0.775 5.114 4.340 -0.001 0.000 0.270 26 L C -0.679 176.249 176.870 0.097 0.000 1.030 26 L CA -1.088 53.772 54.840 0.032 0.000 0.928 26 L CB 1.618 43.564 42.059 -0.188 0.000 1.506 26 L HN 0.403 nan 8.230 nan 0.000 0.405 27 T N 1.615 116.216 114.554 0.079 0.000 2.807 27 T HA 0.689 5.038 4.350 -0.001 0.000 0.279 27 T C -0.436 174.183 174.700 -0.134 0.000 0.993 27 T CA -0.107 62.012 62.100 0.030 0.000 0.970 27 T CB 1.081 69.980 68.868 0.051 0.000 0.950 27 T HN 0.460 nan 8.240 nan 0.000 0.441 28 I N 3.127 123.648 120.570 -0.082 0.000 2.330 28 I HA 0.277 4.447 4.170 -0.001 0.000 0.286 28 I C -0.511 175.544 176.117 -0.105 0.000 1.025 28 I CA -0.680 60.562 61.300 -0.097 0.000 1.197 28 I CB 0.903 38.884 38.000 -0.032 0.000 1.358 28 I HN 0.509 nan 8.210 nan 0.000 0.467 29 W N 8.940 130.002 121.300 -0.396 0.000 2.288 29 W HA 0.428 5.087 4.660 -0.001 0.000 0.325 29 W C -1.360 175.087 176.519 -0.119 0.000 1.019 29 W CA -0.667 56.498 57.345 -0.300 0.000 1.403 29 W CB 0.942 30.041 29.460 -0.602 0.000 1.226 29 W HN 0.340 nan 8.180 nan 0.000 0.391 30 L N 5.642 126.749 121.223 -0.194 0.000 2.326 30 L HA 0.381 4.721 4.340 -0.001 0.000 0.278 30 L C 0.631 177.513 176.870 0.019 0.000 1.092 30 L CA 0.116 54.928 54.840 -0.046 0.000 0.810 30 L CB 1.365 43.358 42.059 -0.111 0.000 1.153 30 L HN 0.239 nan 8.230 nan 0.000 0.439 31 T N 1.453 116.150 114.554 0.238 0.000 2.909 31 T HA 0.831 5.180 4.350 -0.001 0.000 0.299 31 T C -0.527 174.391 174.700 0.363 0.000 1.073 31 T CA -0.014 62.297 62.100 0.353 0.000 0.999 31 T CB 1.904 71.081 68.868 0.514 0.000 1.098 31 T HN 0.971 nan 8.240 nan 0.000 0.477 32 G N 2.323 111.271 108.800 0.247 0.000 2.321 32 G HA2 0.362 4.322 3.960 -0.001 0.000 0.298 32 G HA3 0.362 4.322 3.960 -0.001 0.000 0.298 32 G C -1.484 173.239 174.900 -0.296 0.000 1.385 32 G CA -0.964 44.099 45.100 -0.061 0.000 0.856 32 G HN 0.888 nan 8.290 nan 0.000 0.584 33 L N 0.650 121.615 121.223 -0.430 0.000 2.482 33 L HA 0.358 4.698 4.340 -0.001 0.000 0.273 33 L C 1.613 178.444 176.870 -0.065 0.000 1.228 33 L CA -0.095 54.590 54.840 -0.258 0.000 0.827 33 L CB 0.783 42.767 42.059 -0.124 0.000 1.099 33 L HN 0.612 nan 8.230 nan 0.000 0.494 34 S N 1.378 117.063 115.700 -0.026 0.000 2.546 34 S HA 0.267 4.736 4.470 -0.001 0.000 0.290 34 S C 0.820 175.548 174.600 0.213 0.000 1.290 34 S CA 0.179 58.414 58.200 0.058 0.000 1.069 34 S CB 0.193 63.387 63.200 -0.010 0.000 0.846 34 S HN 1.010 nan 8.310 nan 0.000 0.495 35 A N 2.860 125.759 122.820 0.131 0.000 2.952 35 A HA -0.175 4.145 4.320 -0.001 0.000 0.252 35 A C 1.570 179.176 177.584 0.036 0.000 1.323 35 A CA 1.383 53.480 52.037 0.101 0.000 0.957 35 A CB -2.882 16.217 19.000 0.166 0.000 1.130 35 A HN 1.785 nan 8.150 nan 0.000 0.799 36 S N -1.638 114.069 115.700 0.013 0.000 2.481 36 S HA 0.375 4.845 4.470 -0.001 0.000 0.231 36 S C 2.174 176.759 174.600 -0.025 0.000 0.996 36 S CA 1.449 59.639 58.200 -0.017 0.000 0.942 36 S CB 0.014 63.189 63.200 -0.041 0.000 0.768 36 S HN 2.560 nan 8.310 nan 0.000 0.520 37 G N 1.118 109.900 108.800 -0.029 0.000 2.143 37 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.175 37 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.175 37 G C 0.644 175.508 174.900 -0.060 0.000 1.004 37 G CA 0.163 45.237 45.100 -0.043 0.000 0.671 37 G HN 0.462 nan 8.290 nan 0.000 0.512 38 K N 0.483 120.842 120.400 -0.068 0.000 2.009 38 K HA -0.069 4.250 4.320 -0.001 0.000 0.210 38 K C 2.663 179.188 176.600 -0.126 0.000 1.049 38 K CA 1.732 57.962 56.287 -0.096 0.000 0.929 38 K CB -0.327 32.102 32.500 -0.118 0.000 0.714 38 K HN 0.296 nan 8.250 nan 0.000 0.440 39 S N 0.203 115.821 115.700 -0.137 0.000 2.382 39 S HA -0.133 4.337 4.470 -0.001 0.000 0.228 39 S C 1.922 176.452 174.600 -0.117 0.000 1.027 39 S CA 1.768 59.877 58.200 -0.152 0.000 0.991 39 S CB -0.344 62.767 63.200 -0.148 0.000 0.823 39 S HN 0.291 nan 8.310 nan 0.000 0.469 40 T N 2.586 117.086 114.554 -0.091 0.000 2.746 40 T HA -0.071 4.279 4.350 -0.001 0.000 0.267 40 T C 1.652 176.308 174.700 -0.074 0.000 1.039 40 T CA 1.403 63.456 62.100 -0.077 0.000 1.142 40 T CB -0.449 68.382 68.868 -0.063 0.000 0.866 40 T HN 0.291 nan 8.240 nan 0.000 0.444 41 L N 1.489 122.668 121.223 -0.073 0.000 2.056 41 L HA 0.150 4.489 4.340 -0.001 0.000 0.207 41 L C 2.600 179.431 176.870 -0.067 0.000 1.078 41 L CA 1.803 56.605 54.840 -0.064 0.000 0.749 41 L CB -1.217 40.805 42.059 -0.062 0.000 0.901 41 L HN 0.217 nan 8.230 nan 0.000 0.433 42 A N -1.164 121.600 122.820 -0.093 0.000 1.902 42 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 42 A C 2.288 179.820 177.584 -0.086 0.000 1.181 42 A CA 1.989 53.963 52.037 -0.105 0.000 0.623 42 A CB -1.091 17.814 19.000 -0.159 0.000 0.818 42 A HN 0.303 nan 8.150 nan 0.000 0.443 43 V N -0.006 119.856 119.914 -0.087 0.000 2.295 43 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 43 V C 2.623 178.703 176.094 -0.023 0.000 1.049 43 V CA 2.481 64.740 62.300 -0.068 0.000 1.024 43 V CB -0.651 31.122 31.823 -0.083 0.000 0.648 43 V HN 0.746 nan 8.190 nan 0.000 0.447 44 E N 0.136 120.321 120.200 -0.026 0.000 2.106 44 E HA -0.194 4.156 4.350 -0.001 0.000 0.192 44 E C 1.901 178.530 176.600 0.049 0.000 0.984 44 E CA 1.090 57.499 56.400 0.015 0.000 0.806 44 E CB -0.362 29.331 29.700 -0.011 0.000 0.750 44 E HN 0.425 nan 8.360 nan 0.000 0.458 45 L N 1.189 122.418 121.223 0.011 0.000 2.017 45 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 45 L C 2.275 179.156 176.870 0.017 0.000 1.073 45 L CA 2.437 57.283 54.840 0.011 0.000 0.745 45 L CB -0.766 41.288 42.059 -0.009 0.000 0.894 45 L HN 0.314 nan 8.230 nan 0.000 0.432 46 E N -1.541 118.664 120.200 0.009 0.000 2.051 46 E HA -0.324 4.026 4.350 -0.001 0.000 0.192 46 E C 2.286 178.908 176.600 0.036 0.000 0.991 46 E CA 1.340 57.746 56.400 0.010 0.000 0.799 46 E CB -0.432 29.261 29.700 -0.011 0.000 0.748 46 E HN 0.729 nan 8.360 nan 0.000 0.449 47 H N 0.490 119.540 119.070 -0.033 0.000 2.290 47 H HA -0.152 4.404 4.556 -0.001 0.000 0.298 47 H C 2.101 177.416 175.328 -0.022 0.000 1.087 47 H CA 2.197 58.229 56.048 -0.027 0.000 1.291 47 H CB 0.153 29.898 29.762 -0.029 0.000 1.369 47 H HN 0.335 nan 8.280 nan 0.000 0.492 48 Q N 0.107 119.894 119.800 -0.022 0.000 2.119 48 Q HA -0.102 4.238 4.340 -0.001 0.000 0.201 48 Q C 2.834 178.786 176.000 -0.081 0.000 0.972 48 Q CA 1.052 56.809 55.803 -0.076 0.000 0.847 48 Q CB 0.122 28.860 28.738 0.000 0.000 0.903 48 Q HN 0.479 nan 8.270 nan 0.000 0.433 49 L N -0.097 121.100 121.223 -0.043 0.000 2.017 49 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 49 L C 2.371 179.203 176.870 -0.064 0.000 1.073 49 L CA 0.865 55.686 54.840 -0.032 0.000 0.745 49 L CB -0.448 41.610 42.059 -0.003 0.000 0.894 49 L HN 0.091 nan 8.230 nan 0.000 0.432 50 V N 0.418 120.280 119.914 -0.086 0.000 2.270 50 V HA -0.262 3.857 4.120 -0.001 0.000 0.245 50 V C 2.641 178.651 176.094 -0.140 0.000 1.043 50 V CA 2.250 64.481 62.300 -0.114 0.000 1.014 50 V CB -0.671 31.095 31.823 -0.095 0.000 0.645 50 V HN 0.565 nan 8.190 nan 0.000 0.447 51 R N 0.648 121.028 120.500 -0.199 0.000 2.073 51 R HA -0.083 4.256 4.340 -0.001 0.000 0.229 51 R C 1.606 177.827 176.300 -0.132 0.000 1.120 51 R CA 2.088 58.069 56.100 -0.198 0.000 0.967 51 R CB -0.603 29.494 30.300 -0.338 0.000 0.862 51 R HN 0.394 nan 8.270 nan 0.000 0.436 52 D N -0.363 119.967 120.400 -0.117 0.000 2.305 52 D HA 0.036 4.675 4.640 -0.001 0.000 0.206 52 D C 1.356 177.627 176.300 -0.048 0.000 0.974 52 D CA 0.543 54.501 54.000 -0.071 0.000 0.871 52 D CB 0.201 40.968 40.800 -0.055 0.000 0.947 52 D HN 0.142 nan 8.370 nan 0.000 0.516 53 R N -0.301 120.169 120.500 -0.049 0.000 2.404 53 R HA 0.221 4.561 4.340 -0.001 0.000 0.237 53 R C 0.868 177.146 176.300 -0.035 0.000 0.907 53 R CA 0.452 56.535 56.100 -0.029 0.000 1.063 53 R CB -0.338 29.956 30.300 -0.010 0.000 1.134 53 R HN 0.054 nan 8.270 nan 0.000 0.529 54 R N 0.511 120.973 120.500 -0.064 0.000 3.651 54 R HA -0.140 4.199 4.340 -0.001 0.000 0.292 54 R C 0.377 176.612 176.300 -0.109 0.000 1.161 54 R CA 1.087 57.135 56.100 -0.087 0.000 0.787 54 R CB -3.347 nan 30.300 nan 0.000 1.249 54 R HN 0.201 nan 8.270 nan 0.000 0.476 55 V N -3.410 116.446 119.914 -0.097 0.000 3.096 55 V HA 0.809 4.928 4.120 -0.001 0.000 0.319 55 V C 0.554 176.546 176.094 -0.171 0.000 1.082 55 V CA -1.574 60.687 62.300 -0.065 0.000 1.022 55 V CB 1.960 33.796 31.823 0.023 0.000 1.103 55 V HN 0.526 nan 8.190 nan 0.000 0.455 56 H N 1.040 120.145 119.070 0.058 0.000 2.473 56 H HA 0.802 5.357 4.556 -0.000 0.000 0.327 56 H C -0.039 175.347 175.328 0.096 0.000 1.105 56 H CA 0.369 56.464 56.048 0.078 0.000 1.280 56 H CB 1.783 31.596 29.762 0.086 0.000 1.450 56 H HN 1.107 nan 8.280 nan 0.000 0.492 57 A N 3.468 126.395 122.820 0.179 0.000 2.515 57 A HA 0.506 4.825 4.320 -0.001 0.000 0.298 57 A C -2.096 175.604 177.584 0.193 0.000 1.059 57 A CA -0.614 51.513 52.037 0.150 0.000 0.698 57 A CB 2.159 21.199 19.000 0.067 0.000 1.289 57 A HN 0.614 nan 8.150 nan 0.000 0.404 58 Y N 0.803 121.073 120.300 -0.051 0.000 2.470 58 Y HA 0.625 5.174 4.550 -0.001 0.000 0.341 58 Y C -0.339 175.429 175.900 -0.220 0.000 1.021 58 Y CA -0.707 57.295 58.100 -0.162 0.000 1.025 58 Y CB 1.706 39.956 38.460 -0.350 0.000 1.266 58 Y HN 0.757 nan 8.280 nan 0.000 0.448 59 R N 5.763 125.789 120.500 -0.790 0.000 2.312 59 R HA 0.595 4.934 4.340 -0.001 0.000 0.311 59 R C -1.343 174.524 176.300 -0.721 0.000 1.004 59 R CA -0.742 54.995 56.100 -0.604 0.000 0.902 59 R CB 1.102 31.141 30.300 -0.434 0.000 1.073 59 R HN 0.608 nan 8.270 nan 0.000 0.457 60 L N 3.824 124.824 121.223 -0.372 0.000 2.296 60 L HA 0.420 4.759 4.340 -0.001 0.000 0.286 60 L C -0.448 176.314 176.870 -0.180 0.000 1.023 60 L CA -0.608 54.155 54.840 -0.129 0.000 0.812 60 L CB 1.292 43.420 42.059 0.114 0.000 1.223 60 L HN 0.762 nan 8.230 nan 0.000 0.421 61 D N 1.380 121.685 120.400 -0.158 0.000 2.752 61 D HA 0.255 4.895 4.640 -0.001 0.000 0.313 61 D C 0.845 177.064 176.300 -0.135 0.000 1.225 61 D CA -0.243 53.441 54.000 -0.527 0.000 0.976 61 D CB 0.861 41.416 40.800 -0.409 0.000 1.443 61 D HN 0.325 nan 8.370 nan 0.000 0.515 62 G N -0.530 108.179 108.800 -0.152 0.000 2.440 62 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.218 62 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.218 62 G C 0.857 175.924 174.900 0.278 0.000 1.154 62 G CA 1.130 46.356 45.100 0.211 0.000 0.767 62 G HN 0.529 nan 8.290 nan 0.000 0.552 63 D N 1.084 121.547 120.400 0.105 0.000 2.117 63 D HA -0.118 4.522 4.640 -0.001 0.000 0.197 63 D C 2.217 178.561 176.300 0.073 0.000 0.987 63 D CA 1.450 55.459 54.000 0.016 0.000 0.829 63 D CB -0.206 40.530 40.800 -0.107 0.000 0.961 63 D HN 0.536 nan 8.370 nan 0.000 0.460 64 N N -0.151 118.604 118.700 0.091 0.000 2.280 64 N HA -0.029 4.711 4.740 -0.001 0.000 0.192 64 N C 1.186 176.814 175.510 0.198 0.000 1.109 64 N CA 0.164 53.289 53.050 0.125 0.000 0.855 64 N CB 0.319 38.858 38.487 0.086 0.000 0.974 64 N HN 0.148 nan 8.380 nan 0.000 0.482 65 I N 0.293 121.015 120.570 0.253 0.000 3.443 65 I HA 0.172 4.341 4.170 -0.001 0.000 0.277 65 I C 1.914 178.155 176.117 0.208 0.000 1.169 65 I CA 0.269 61.709 61.300 0.234 0.000 1.419 65 I CB -0.347 37.809 38.000 0.259 0.000 1.331 65 I HN 0.059 nan 8.210 nan 0.000 0.458 66 R N -0.068 120.597 120.500 0.274 0.000 2.307 66 R HA -0.018 4.321 4.340 -0.001 0.000 0.199 66 R C 1.184 177.489 176.300 0.009 0.000 1.000 66 R CA 0.838 57.014 56.100 0.128 0.000 1.023 66 R CB 0.073 30.443 30.300 0.117 0.000 0.908 66 R HN 0.199 nan 8.270 nan 0.000 0.473 67 F N -1.751 118.240 119.950 0.069 0.000 2.678 67 F HA 0.290 4.817 4.527 -0.001 0.000 0.305 67 F C 1.557 177.387 175.800 0.050 0.000 1.090 67 F CA -0.103 57.931 58.000 0.056 0.000 1.272 67 F CB 0.885 39.919 39.000 0.056 0.000 1.060 67 F HN -0.027 nan 8.300 nan 0.000 0.576 68 G N -0.572 108.346 108.800 0.198 0.000 2.543 68 G HA2 0.097 4.057 3.960 -0.001 0.000 0.202 68 G HA3 0.097 4.057 3.960 -0.001 0.000 0.202 68 G C 0.939 175.891 174.900 0.086 0.000 1.897 68 G CA 0.073 45.256 45.100 0.138 0.000 0.726 68 G HN 0.030 nan 8.290 nan 0.000 0.804 69 L N 1.108 122.384 121.223 0.089 0.000 2.021 69 L HA 0.002 4.342 4.340 -0.001 0.000 0.215 69 L C 1.059 177.944 176.870 0.025 0.000 1.074 69 L CA 1.964 56.840 54.840 0.059 0.000 0.760 69 L CB -0.433 41.669 42.059 0.072 0.000 0.889 69 L HN 0.232 nan 8.230 nan 0.000 0.433 70 N N -0.717 117.993 118.700 0.015 0.000 2.321 70 N HA 0.049 4.788 4.740 -0.001 0.000 0.242 70 N C 1.031 176.504 175.510 -0.062 0.000 1.141 70 N CA 0.109 53.139 53.050 -0.034 0.000 0.864 70 N CB 0.218 38.667 38.487 -0.063 0.000 1.100 70 N HN 0.379 nan 8.380 nan 0.000 0.510 71 K N 0.776 121.152 120.400 -0.040 0.000 2.362 71 K HA -0.092 4.228 4.320 -0.001 0.000 0.200 71 K C 0.538 177.087 176.600 -0.086 0.000 1.046 71 K CA 1.012 57.250 56.287 -0.082 0.000 0.952 71 K CB 0.285 32.763 32.500 -0.036 0.000 0.753 71 K HN 0.239 nan 8.250 nan 0.000 0.466 72 D N 0.044 120.406 120.400 -0.063 0.000 2.349 72 D HA -0.064 4.576 4.640 -0.001 0.000 0.224 72 D C 0.341 176.594 176.300 -0.079 0.000 1.029 72 D CA 0.247 54.213 54.000 -0.058 0.000 0.879 72 D CB -0.006 40.771 40.800 -0.037 0.000 0.906 72 D HN 0.151 nan 8.370 nan 0.000 0.528 73 L N -0.010 121.143 121.223 -0.117 0.000 2.334 73 L HA 0.651 4.991 4.340 -0.001 0.000 0.276 73 L C 1.032 177.758 176.870 -0.239 0.000 1.014 73 L CA -0.997 53.749 54.840 -0.157 0.000 0.815 73 L CB 2.195 44.150 42.059 -0.173 0.000 1.268 73 L HN -0.050 nan 8.230 nan 0.000 0.428 74 G N 0.323 108.984 108.800 -0.232 0.000 3.019 74 G HA2 0.388 4.347 3.960 -0.001 0.000 0.152 74 G HA3 0.388 4.347 3.960 -0.001 0.000 0.152 74 G C -0.303 174.263 174.900 -0.558 0.000 1.320 74 G CA -0.150 44.785 45.100 -0.274 0.000 1.013 74 G HN 0.440 nan 8.290 nan 0.000 0.593 75 F N 1.087 121.052 119.950 0.024 0.000 2.683 75 F HA 0.283 4.810 4.527 -0.001 0.000 0.306 75 F C 1.658 177.490 175.800 0.053 0.000 1.102 75 F CA -0.441 57.582 58.000 0.039 0.000 1.244 75 F CB 0.366 39.386 39.000 0.035 0.000 1.029 75 F HN 0.262 nan 8.300 nan 0.000 0.545 76 S N -0.448 115.329 115.700 0.129 0.000 2.580 76 S HA -0.034 4.436 4.470 -0.001 0.000 0.266 76 S C 1.477 176.146 174.600 0.115 0.000 1.354 76 S CA -0.248 58.017 58.200 0.108 0.000 1.008 76 S CB 0.964 64.196 63.200 0.054 0.000 0.898 76 S HN 0.498 nan 8.310 nan 0.000 0.555 77 E N 1.463 121.733 120.200 0.117 0.000 2.070 77 E HA -0.220 4.129 4.350 -0.001 0.000 0.197 77 E C 2.154 178.758 176.600 0.006 0.000 1.004 77 E CA 1.374 57.839 56.400 0.108 0.000 0.805 77 E CB -0.670 29.038 29.700 0.012 0.000 0.744 77 E HN 0.846 nan 8.360 nan 0.000 0.451 78 A N 0.984 123.792 122.820 -0.019 0.000 1.902 78 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 78 A C 1.822 179.388 177.584 -0.030 0.000 1.181 78 A CA 1.942 53.955 52.037 -0.041 0.000 0.623 78 A CB -0.512 18.467 19.000 -0.035 0.000 0.818 78 A HN 0.295 nan 8.150 nan 0.000 0.443 79 D N -0.826 119.560 120.400 -0.023 0.000 2.224 79 D HA -0.047 4.593 4.640 -0.001 0.000 0.205 79 D C 2.202 178.469 176.300 -0.056 0.000 0.965 79 D CA 0.794 54.760 54.000 -0.057 0.000 0.852 79 D CB -0.227 40.518 40.800 -0.093 0.000 0.947 79 D HN 0.451 nan 8.370 nan 0.000 0.494 80 R N 0.287 120.795 120.500 0.015 0.000 2.090 80 R HA 0.024 4.364 4.340 -0.001 0.000 0.228 80 R C 1.782 178.136 176.300 0.090 0.000 1.110 80 R CA 0.582 56.728 56.100 0.076 0.000 0.973 80 R CB -0.051 30.394 30.300 0.241 0.000 0.869 80 R HN 0.133 nan 8.270 nan 0.000 0.440 81 N N 1.018 119.748 118.700 0.051 0.000 2.084 81 N HA -0.202 4.538 4.740 -0.001 0.000 0.190 81 N C 1.723 177.233 175.510 0.000 0.000 1.030 81 N CA 1.355 54.411 53.050 0.009 0.000 0.849 81 N CB -0.167 38.280 38.487 -0.067 0.000 1.012 81 N HN 0.215 nan 8.380 nan 0.000 0.423 82 E N 1.145 121.333 120.200 -0.021 0.000 2.107 82 E HA -0.104 4.246 4.350 -0.001 0.000 0.191 82 E C 1.615 178.193 176.600 -0.036 0.000 0.982 82 E CA 0.860 57.242 56.400 -0.029 0.000 0.809 82 E CB -0.357 29.319 29.700 -0.040 0.000 0.756 82 E HN 0.265 nan 8.360 nan 0.000 0.459 83 N N -0.059 118.606 118.700 -0.057 0.000 2.043 83 N HA -0.152 4.587 4.740 -0.001 0.000 0.193 83 N C 1.538 176.991 175.510 -0.095 0.000 1.037 83 N CA 1.931 54.918 53.050 -0.106 0.000 0.851 83 N CB -0.205 38.202 38.487 -0.134 0.000 1.027 83 N HN 0.173 nan 8.380 nan 0.000 0.422 84 I N 0.770 121.339 120.570 -0.001 0.000 2.315 84 I HA -0.125 4.045 4.170 -0.001 0.000 0.248 84 I C 2.424 178.616 176.117 0.125 0.000 1.117 84 I CA 0.847 62.216 61.300 0.115 0.000 1.404 84 I CB -1.231 36.909 38.000 0.233 0.000 1.071 84 I HN 0.346 nan 8.210 nan 0.000 0.419 85 R N 1.201 121.735 120.500 0.056 0.000 2.083 85 R HA -0.164 4.176 4.340 -0.001 0.000 0.237 85 R C 2.474 178.808 176.300 0.056 0.000 1.137 85 R CA 1.520 57.644 56.100 0.041 0.000 0.951 85 R CB -0.057 30.247 30.300 0.006 0.000 0.851 85 R HN 0.275 nan 8.270 nan 0.000 0.434 86 R N 0.012 120.529 120.500 0.028 0.000 2.081 86 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 86 R C 2.415 178.754 176.300 0.064 0.000 1.131 86 R CA 1.653 57.772 56.100 0.031 0.000 0.960 86 R CB -0.389 29.911 30.300 0.000 0.000 0.856 86 R HN 0.293 nan 8.270 nan 0.000 0.436 87 I N 0.762 121.350 120.570 0.030 0.000 2.226 87 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 87 I C 2.609 178.893 176.117 0.280 0.000 1.100 87 I CA 1.283 62.610 61.300 0.045 0.000 1.374 87 I CB -0.355 37.486 38.000 -0.265 0.000 1.057 87 I HN 0.202 nan 8.210 nan 0.000 0.413 88 A N 0.188 123.237 122.820 0.382 0.000 1.933 88 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 88 A C 2.244 180.031 177.584 0.338 0.000 1.175 88 A CA 1.454 53.791 52.037 0.499 0.000 0.628 88 A CB -0.403 18.769 19.000 0.287 0.000 0.814 88 A HN 0.353 nan 8.150 nan 0.000 0.444 89 E N -0.162 120.149 120.200 0.185 0.000 2.106 89 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 89 E C 2.172 178.856 176.600 0.141 0.000 0.984 89 E CA 1.261 57.724 56.400 0.105 0.000 0.806 89 E CB -0.407 29.329 29.700 0.059 0.000 0.750 89 E HN 0.422 nan 8.360 nan 0.000 0.458 90 V N 1.567 121.599 119.914 0.198 0.000 2.358 90 V HA -0.204 3.916 4.120 -0.001 0.000 0.246 90 V C 2.459 178.797 176.094 0.406 0.000 1.047 90 V CA 1.635 64.095 62.300 0.266 0.000 1.035 90 V CB -0.775 31.217 31.823 0.282 0.000 0.658 90 V HN 0.224 nan 8.190 nan 0.000 0.452 91 A N 0.081 123.157 122.820 0.427 0.000 1.933 91 A HA -0.283 4.037 4.320 -0.001 0.000 0.218 91 A C 2.333 180.201 177.584 0.473 0.000 1.175 91 A CA 2.246 54.589 52.037 0.509 0.000 0.628 91 A CB -0.495 18.858 19.000 0.590 0.000 0.814 91 A HN 0.557 nan 8.150 nan 0.000 0.444 92 K N -0.196 120.360 120.400 0.260 0.000 2.097 92 K HA -0.077 4.243 4.320 -0.001 0.000 0.206 92 K C 1.829 178.451 176.600 0.037 0.000 1.049 92 K CA 1.341 57.583 56.287 -0.075 0.000 0.933 92 K CB -0.326 31.966 32.500 -0.346 0.000 0.717 92 K HN 0.478 nan 8.250 nan 0.000 0.442 93 L N -0.027 121.235 121.223 0.064 0.000 2.046 93 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 93 L C 2.313 179.146 176.870 -0.062 0.000 1.077 93 L CA 1.252 56.072 54.840 -0.033 0.000 0.747 93 L CB -0.466 41.536 42.059 -0.095 0.000 0.896 93 L HN 0.134 nan 8.230 nan 0.000 0.432 94 F N 0.014 120.015 119.950 0.086 0.000 2.134 94 F HA -0.212 4.315 4.527 -0.001 0.000 0.299 94 F C 2.592 178.448 175.800 0.094 0.000 1.097 94 F CA 1.343 59.399 58.000 0.094 0.000 1.264 94 F CB -0.613 38.481 39.000 0.157 0.000 1.001 94 F HN 0.008 nan 8.300 nan 0.000 0.479 95 A N -0.447 122.548 122.820 0.292 0.000 1.898 95 A HA -0.250 4.070 4.320 -0.001 0.000 0.216 95 A C 1.842 179.492 177.584 0.110 0.000 1.181 95 A CA 2.008 54.169 52.037 0.207 0.000 0.620 95 A CB -1.030 18.121 19.000 0.252 0.000 0.819 95 A HN 0.381 nan 8.150 nan 0.000 0.442 96 D N 0.034 120.469 120.400 0.059 0.000 2.218 96 D HA -0.140 4.499 4.640 -0.001 0.000 0.204 96 D C 2.035 178.332 176.300 -0.006 0.000 0.976 96 D CA 1.656 55.663 54.000 0.011 0.000 0.853 96 D CB -0.051 40.735 40.800 -0.023 0.000 0.939 96 D HN 0.474 nan 8.370 nan 0.000 0.481 97 S N -0.950 114.737 115.700 -0.020 0.000 2.607 97 S HA -0.036 4.433 4.470 -0.001 0.000 0.224 97 S C 0.559 175.155 174.600 -0.008 0.000 0.969 97 S CA 0.229 58.399 58.200 -0.051 0.000 0.927 97 S CB -0.218 62.900 63.200 -0.136 0.000 0.772 97 S HN 0.311 nan 8.310 nan 0.000 0.533 98 N N 0.299 119.023 118.700 0.040 0.000 2.926 98 N HA -0.132 4.608 4.740 -0.001 0.000 0.249 98 N C -0.424 175.151 175.510 0.108 0.000 1.100 98 N CA 1.023 54.109 53.050 0.061 0.000 0.777 98 N CB -1.864 36.642 38.487 0.031 0.000 1.112 98 N HN 0.562 nan 8.380 nan 0.000 0.552 99 S N -0.191 115.606 115.700 0.160 0.000 2.664 99 S HA 0.747 5.217 4.470 -0.001 0.000 0.304 99 S C 0.093 174.820 174.600 0.212 0.000 1.099 99 S CA -0.701 57.638 58.200 0.231 0.000 1.003 99 S CB 1.351 64.758 63.200 0.345 0.000 1.092 99 S HN 0.204 nan 8.310 nan 0.000 0.525 100 I N 2.899 123.581 120.570 0.186 0.000 2.297 100 I HA 0.375 4.544 4.170 -0.001 0.000 0.291 100 I C 0.370 176.566 176.117 0.132 0.000 1.033 100 I CA -0.523 60.857 61.300 0.133 0.000 1.253 100 I CB 1.063 39.116 38.000 0.088 0.000 1.396 100 I HN 0.679 nan 8.210 nan 0.000 0.476 101 A N 8.298 131.206 122.820 0.147 0.000 2.328 101 A HA 0.692 5.012 4.320 -0.001 0.000 0.284 101 A C -0.352 177.243 177.584 0.019 0.000 1.160 101 A CA -0.300 51.794 52.037 0.095 0.000 0.818 101 A CB 0.239 19.367 19.000 0.213 0.000 1.087 101 A HN 0.706 nan 8.150 nan 0.000 0.504 102 I N 2.901 123.431 120.570 -0.068 0.000 2.382 102 I HA 0.309 4.479 4.170 -0.001 0.000 0.286 102 I C 0.352 176.362 176.117 -0.178 0.000 1.002 102 I CA -0.275 60.958 61.300 -0.111 0.000 1.135 102 I CB 2.081 40.009 38.000 -0.120 0.000 1.288 102 I HN 0.737 nan 8.210 nan 0.000 0.448 103 T N 1.727 116.149 114.554 -0.221 0.000 2.859 103 T HA 0.595 4.944 4.350 -0.001 0.000 0.281 103 T C -0.029 174.394 174.700 -0.462 0.000 1.005 103 T CA -0.738 61.176 62.100 -0.310 0.000 1.025 103 T CB 1.592 70.194 68.868 -0.443 0.000 0.977 103 T HN 0.544 nan 8.240 nan 0.000 0.458 104 S N 2.105 117.408 115.700 -0.662 0.000 2.259 104 S HA 0.633 5.103 4.470 -0.001 0.000 0.181 104 S C -1.124 172.878 174.600 -0.997 0.000 1.589 104 S CA -0.864 56.949 58.200 -0.645 0.000 1.234 104 S CB -0.628 62.281 63.200 -0.485 0.000 1.119 104 S HN 0.596 nan 8.310 nan 0.000 0.458 105 F N 0.639 120.442 119.950 -0.246 0.000 2.576 105 F HA 0.572 5.099 4.527 -0.000 0.000 0.313 105 F C 1.359 177.158 175.800 -0.001 0.000 1.078 105 F CA -1.417 56.521 58.000 -0.104 0.000 0.921 105 F CB 1.076 40.008 39.000 -0.113 0.000 1.232 105 F HN 0.246 nan 8.300 nan 0.000 0.459 106 I N 0.909 121.611 120.570 0.220 0.000 2.194 106 I HA -0.292 3.878 4.170 -0.001 0.000 0.246 106 I C 0.946 177.273 176.117 0.351 0.000 1.093 106 I CA 1.498 62.925 61.300 0.212 0.000 1.355 106 I CB -0.478 37.608 38.000 0.143 0.000 1.046 106 I HN 0.786 nan 8.210 nan 0.000 0.413 107 S N -0.180 115.735 115.700 0.358 0.000 3.356 107 S HA -0.119 4.351 4.470 -0.001 0.000 0.376 107 S C -1.152 173.592 174.600 0.241 0.000 0.924 107 S CA 0.421 58.857 58.200 0.393 0.000 1.316 107 S CB -1.665 61.961 63.200 0.709 0.000 0.922 107 S HN 0.413 nan 8.310 nan 0.000 0.553 108 P HA 0.020 nan 4.420 nan 0.000 0.229 108 P C -0.067 176.932 177.300 -0.501 0.000 1.160 108 P CA 0.825 63.768 63.100 -0.262 0.000 0.777 108 P CB -0.070 31.437 31.700 -0.321 0.000 0.814 109 Y N 1.219 121.494 120.300 -0.042 0.000 2.341 109 Y HA 0.258 4.808 4.550 -0.001 0.000 0.340 109 Y C 2.147 177.988 175.900 -0.098 0.000 0.997 109 Y CA -0.809 57.244 58.100 -0.078 0.000 1.149 109 Y CB 0.799 39.237 38.460 -0.035 0.000 1.171 109 Y HN -0.119 nan 8.280 nan 0.000 0.494 110 R N 1.860 122.364 120.500 0.006 0.000 2.105 110 R HA -0.188 4.152 4.340 -0.001 0.000 0.239 110 R C 1.737 178.012 176.300 -0.043 0.000 1.135 110 R CA 1.851 57.916 56.100 -0.057 0.000 0.967 110 R CB -0.142 30.102 30.300 -0.094 0.000 0.861 110 R HN 0.568 nan 8.270 nan 0.000 0.442 111 K N 0.768 121.162 120.400 -0.011 0.000 2.097 111 K HA -0.167 4.153 4.320 -0.001 0.000 0.206 111 K C 1.019 177.580 176.600 -0.064 0.000 1.049 111 K CA 1.999 58.257 56.287 -0.049 0.000 0.933 111 K CB -0.010 32.457 32.500 -0.054 0.000 0.717 111 K HN 0.212 nan 8.250 nan 0.000 0.442 112 D N 0.263 120.655 120.400 -0.014 0.000 2.183 112 D HA -0.078 4.562 4.640 -0.001 0.000 0.203 112 D C 1.982 178.209 176.300 -0.121 0.000 0.969 112 D CA 0.816 54.799 54.000 -0.029 0.000 0.842 112 D CB -0.009 40.834 40.800 0.073 0.000 0.957 112 D HN 0.253 nan 8.370 nan 0.000 0.484 113 R N 0.610 121.031 120.500 -0.131 0.000 2.092 113 R HA -0.076 4.263 4.340 -0.001 0.000 0.231 113 R C 1.409 177.473 176.300 -0.395 0.000 1.119 113 R CA 0.979 56.888 56.100 -0.318 0.000 0.970 113 R CB -0.048 30.139 30.300 -0.188 0.000 0.864 113 R HN 0.143 nan 8.270 nan 0.000 0.440 114 D N -0.230 120.016 120.400 -0.257 0.000 2.144 114 D HA -0.082 4.558 4.640 -0.001 0.000 0.200 114 D C 1.723 177.847 176.300 -0.294 0.000 0.978 114 D CA 1.255 55.095 54.000 -0.266 0.000 0.833 114 D CB -0.314 40.388 40.800 -0.163 0.000 0.961 114 D HN 0.098 nan 8.370 nan 0.000 0.470 115 T N 0.606 115.018 114.554 -0.235 0.000 2.746 115 T HA -0.099 4.250 4.350 -0.001 0.000 0.267 115 T C 2.020 176.564 174.700 -0.260 0.000 1.039 115 T CA 1.394 63.376 62.100 -0.197 0.000 1.142 115 T CB -0.246 68.543 68.868 -0.132 0.000 0.866 115 T HN 0.195 nan 8.240 nan 0.000 0.444 116 A N 1.783 124.380 122.820 -0.372 0.000 1.877 116 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 116 A C 2.289 179.427 177.584 -0.743 0.000 1.186 116 A CA 1.886 53.654 52.037 -0.448 0.000 0.620 116 A CB -0.610 17.961 19.000 -0.715 0.000 0.822 116 A HN 0.444 nan 8.150 nan 0.000 0.443 117 R N -0.993 118.750 120.500 -1.262 0.000 2.073 117 R HA -0.182 4.158 4.340 -0.001 0.000 0.234 117 R C 2.224 178.204 176.300 -0.534 0.000 1.134 117 R CA 1.733 56.954 56.100 -1.466 0.000 0.952 117 R CB -0.283 29.411 30.300 -1.011 0.000 0.850 117 R HN 0.460 nan 8.270 nan 0.000 0.433 118 Q N 0.706 120.299 119.800 -0.345 0.000 2.124 118 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 118 Q C 2.139 178.075 176.000 -0.108 0.000 0.977 118 Q CA 1.084 56.783 55.803 -0.173 0.000 0.850 118 Q CB -0.504 28.149 28.738 -0.142 0.000 0.901 118 Q HN 0.314 nan 8.270 nan 0.000 0.429 119 L N 0.424 121.583 121.223 -0.107 0.000 2.079 119 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 119 L C 2.186 179.016 176.870 -0.068 0.000 1.081 119 L CA 1.834 56.632 54.840 -0.069 0.000 0.752 119 L CB -0.381 41.649 42.059 -0.049 0.000 0.896 119 L HN 0.300 nan 8.230 nan 0.000 0.433 120 H N -0.867 118.150 119.070 -0.088 0.000 2.355 120 H HA -0.020 4.535 4.556 -0.001 0.000 0.303 120 H C 1.975 177.306 175.328 0.006 0.000 1.061 120 H CA 1.541 57.595 56.048 0.010 0.000 1.368 120 H CB 0.208 30.041 29.762 0.119 0.000 1.412 120 H HN 0.492 nan 8.280 nan 0.000 0.523 121 E N 1.006 121.268 120.200 0.104 0.000 2.150 121 E HA -0.018 4.332 4.350 -0.001 0.000 0.193 121 E C 1.297 177.915 176.600 0.030 0.000 0.985 121 E CA 0.475 56.913 56.400 0.065 0.000 0.814 121 E CB 0.173 29.891 29.700 0.031 0.000 0.752 121 E HN 0.244 nan 8.360 nan 0.000 0.466 131 L N 0.936 122.222 121.223 0.105 0.000 2.346 131 L HA 0.482 4.822 4.340 -0.001 0.000 0.276 131 L C -2.273 174.704 176.870 0.177 0.000 1.006 131 L CA -1.983 52.938 54.840 0.136 0.000 0.817 131 L CB 2.671 44.837 42.059 0.178 0.000 1.272 131 L HN 0.236 nan 8.230 nan 0.000 0.421 132 P HA 0.058 nan 4.420 nan 0.000 0.268 132 P C -1.257 176.121 177.300 0.130 0.000 1.205 132 P CA 0.128 63.250 63.100 0.037 0.000 0.771 132 P CB 0.345 31.824 31.700 -0.367 0.000 0.858 133 F N 3.589 123.536 119.950 -0.005 0.000 2.577 133 F HA 0.384 4.911 4.527 -0.000 0.000 0.344 133 F C -1.127 174.687 175.800 0.024 0.000 1.145 133 F CA -0.801 57.155 58.000 -0.072 0.000 0.996 133 F CB 1.101 40.008 39.000 -0.155 0.000 1.248 133 F HN -0.072 nan 8.300 nan 0.000 0.447 134 V N 5.965 125.754 119.914 -0.208 0.000 2.294 134 V HA 0.218 4.338 4.120 -0.001 0.000 0.272 134 V C -0.045 175.934 176.094 -0.192 0.000 1.027 134 V CA -0.654 61.615 62.300 -0.050 0.000 0.823 134 V CB 1.057 32.944 31.823 0.107 0.000 1.030 134 V HN 0.719 nan 8.190 nan 0.000 0.457 135 E N 4.079 124.218 120.200 -0.101 0.000 2.194 135 E HA 0.426 4.775 4.350 -0.001 0.000 0.284 135 E C -1.174 175.452 176.600 0.043 0.000 1.035 135 E CA -0.366 56.031 56.400 -0.005 0.000 0.836 135 E CB 1.425 31.198 29.700 0.122 0.000 1.070 135 E HN 0.486 nan 8.360 nan 0.000 0.401 136 V N 6.131 126.106 119.914 0.101 0.000 2.334 136 V HA 0.078 4.197 4.120 -0.001 0.000 0.281 136 V C -0.734 175.504 176.094 0.240 0.000 1.016 136 V CA -0.839 61.528 62.300 0.113 0.000 0.832 136 V CB 0.738 32.595 31.823 0.056 0.000 0.999 136 V HN 0.601 nan 8.190 nan 0.000 0.439 137 Y N 5.834 126.197 120.300 0.105 0.000 2.504 137 Y HA 0.413 4.963 4.550 -0.000 0.000 0.351 137 Y C 0.042 176.036 175.900 0.157 0.000 0.988 137 Y CA -1.029 57.161 58.100 0.151 0.000 1.239 137 Y CB 1.118 39.652 38.460 0.123 0.000 1.128 137 Y HN 0.388 nan 8.280 nan 0.000 0.525 138 V N 7.302 127.333 119.914 0.195 0.000 2.322 138 V HA 0.079 4.199 4.120 -0.001 0.000 0.258 138 V C -0.168 175.814 176.094 -0.187 0.000 1.074 138 V CA -0.446 61.839 62.300 -0.024 0.000 0.909 138 V CB 0.316 32.144 31.823 0.009 0.000 1.090 138 V HN 0.628 nan 8.190 nan 0.000 0.486 139 D N 4.822 124.967 120.400 -0.424 0.000 2.373 139 D HA 0.496 5.136 4.640 -0.001 0.000 0.227 139 D C -0.405 175.847 176.300 -0.080 0.000 1.091 139 D CA -0.107 53.568 54.000 -0.542 0.000 0.840 139 D CB 1.673 42.002 40.800 -0.785 0.000 1.060 139 D HN 0.421 nan 8.370 nan 0.000 0.502 140 V N 1.816 121.718 119.914 -0.021 0.000 2.962 140 V HA 0.794 4.913 4.120 -0.001 0.000 0.313 140 V C -2.680 173.388 176.094 -0.044 0.000 1.099 140 V CA -2.001 60.338 62.300 0.064 0.000 0.971 140 V CB 1.814 33.666 31.823 0.048 0.000 1.028 140 V HN 0.379 nan 8.190 nan 0.000 0.430 141 P HA 0.282 nan 4.420 nan 0.000 0.274 141 P C 1.086 178.330 177.300 -0.093 0.000 1.237 141 P CA -0.132 62.905 63.100 -0.105 0.000 0.793 141 P CB 1.590 33.183 31.700 -0.179 0.000 0.977 142 V N 1.536 121.425 119.914 -0.042 0.000 2.380 142 V HA -0.277 3.843 4.120 -0.001 0.000 0.251 142 V C 2.372 178.381 176.094 -0.140 0.000 1.063 142 V CA 2.185 64.460 62.300 -0.041 0.000 1.055 142 V CB -1.292 30.558 31.823 0.044 0.000 0.657 142 V HN 0.560 nan 8.190 nan 0.000 0.455 143 E N -0.177 119.950 120.200 -0.122 0.000 2.097 143 E HA -0.191 4.158 4.350 -0.001 0.000 0.196 143 E C 2.136 178.629 176.600 -0.179 0.000 1.000 143 E CA 1.545 57.860 56.400 -0.142 0.000 0.804 143 E CB -0.481 29.149 29.700 -0.118 0.000 0.740 143 E HN 0.440 nan 8.360 nan 0.000 0.454 144 V N 0.580 120.385 119.914 -0.182 0.000 2.358 144 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 144 V C 2.157 178.140 176.094 -0.185 0.000 1.047 144 V CA 1.768 63.971 62.300 -0.162 0.000 1.035 144 V CB -0.732 31.001 31.823 -0.151 0.000 0.658 144 V HN 0.375 nan 8.190 nan 0.000 0.452 145 A N -0.521 122.160 122.820 -0.233 0.000 1.933 145 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 145 A C 2.234 179.449 177.584 -0.615 0.000 1.175 145 A CA 1.995 53.843 52.037 -0.315 0.000 0.628 145 A CB -0.501 18.345 19.000 -0.257 0.000 0.814 145 A HN 0.615 nan 8.150 nan 0.000 0.444 146 E N -0.794 118.957 120.200 -0.748 0.000 2.150 146 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 146 E C 1.947 178.357 176.600 -0.316 0.000 0.985 146 E CA 1.006 56.976 56.400 -0.716 0.000 0.814 146 E CB -0.010 29.424 29.700 -0.444 0.000 0.752 146 E HN 0.535 nan 8.360 nan 0.000 0.466 147 Q N -0.127 119.538 119.800 -0.224 0.000 2.311 147 Q HA -0.026 4.314 4.340 -0.001 0.000 0.203 147 Q C 1.942 177.879 176.000 -0.105 0.000 0.954 147 Q CA 0.691 56.415 55.803 -0.132 0.000 0.885 147 Q CB 0.112 28.788 28.738 -0.104 0.000 0.963 147 Q HN 0.283 nan 8.270 nan 0.000 0.471 148 R N 0.744 121.171 120.500 -0.120 0.000 2.052 148 R HA -0.068 4.272 4.340 -0.001 0.000 0.226 148 R C 0.427 176.702 176.300 -0.040 0.000 1.145 148 R CA 0.579 56.639 56.100 -0.068 0.000 0.952 148 R CB -0.244 30.021 30.300 -0.058 0.000 0.847 148 R HN 0.081 nan 8.270 nan 0.000 0.431 149 D N 0.164 120.543 120.400 -0.036 0.000 2.859 149 D HA -0.096 4.544 4.640 -0.001 0.000 0.215 149 D C -1.467 174.867 176.300 0.056 0.000 1.253 149 D CA 0.159 54.205 54.000 0.075 0.000 0.673 149 D CB 0.124 40.952 40.800 0.047 0.000 0.941 149 D HN 0.228 nan 8.370 nan 0.000 0.394 150 P HA -0.169 nan 4.420 nan 0.000 0.219 150 P C 0.655 177.971 177.300 0.027 0.000 1.146 150 P CA 1.186 64.304 63.100 0.030 0.000 0.808 150 P CB 0.189 31.904 31.700 0.025 0.000 0.779 151 K N -1.465 118.959 120.400 0.040 0.000 2.387 151 K HA 0.334 4.654 4.320 -0.001 0.000 0.203 151 K C 1.082 177.681 176.600 -0.002 0.000 1.030 151 K CA 0.439 56.739 56.287 0.021 0.000 1.099 151 K CB 0.117 32.635 32.500 0.031 0.000 0.863 151 K HN 0.074 nan 8.250 nan 0.000 0.529 152 G N 1.608 110.411 108.800 0.004 0.000 2.155 152 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.257 152 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.257 152 G C 0.748 175.591 174.900 -0.095 0.000 0.983 152 G CA 0.376 45.460 45.100 -0.026 0.000 0.676 152 G HN 0.268 nan 8.290 nan 0.000 0.528 153 L N -1.753 119.380 121.223 -0.148 0.000 2.156 153 L HA 0.001 4.340 4.340 -0.001 0.000 0.208 153 L C 2.527 178.933 176.870 -0.774 0.000 1.095 153 L CA 1.321 55.895 54.840 -0.444 0.000 0.770 153 L CB -0.475 41.309 42.059 -0.458 0.000 0.914 153 L HN 0.314 nan 8.230 nan 0.000 0.439 154 Y N 0.539 120.537 120.300 -0.504 0.000 2.181 154 Y HA -0.257 4.293 4.550 -0.001 0.000 0.288 154 Y C 2.785 178.512 175.900 -0.289 0.000 1.146 154 Y CA 1.587 59.435 58.100 -0.420 0.000 1.164 154 Y CB -0.180 38.202 38.460 -0.130 0.000 0.982 154 Y HN 0.076 nan 8.280 nan 0.000 0.515 155 K N 0.758 121.127 120.400 -0.052 0.000 2.057 155 K HA -0.206 4.114 4.320 -0.001 0.000 0.207 155 K C 1.886 178.418 176.600 -0.114 0.000 1.049 155 K CA 1.627 57.879 56.287 -0.058 0.000 0.931 155 K CB -0.074 32.402 32.500 -0.041 0.000 0.714 155 K HN 0.204 nan 8.250 nan 0.000 0.440 156 K N -0.009 120.283 120.400 -0.179 0.000 2.097 156 K HA -0.124 4.196 4.320 -0.001 0.000 0.206 156 K C 2.156 178.638 176.600 -0.197 0.000 1.049 156 K CA 1.224 57.406 56.287 -0.176 0.000 0.933 156 K CB -0.143 32.238 32.500 -0.197 0.000 0.717 156 K HN 0.214 nan 8.250 nan 0.000 0.442 157 A N 1.686 124.308 122.820 -0.330 0.000 1.902 157 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 157 A C 2.032 179.559 177.584 -0.094 0.000 1.181 157 A CA 1.148 53.036 52.037 -0.248 0.000 0.623 157 A CB -0.258 18.494 19.000 -0.414 0.000 0.818 157 A HN 0.112 nan 8.150 nan 0.000 0.443 158 R N 0.141 120.597 120.500 -0.074 0.000 2.120 158 R HA -0.098 4.242 4.340 -0.001 0.000 0.234 158 R C 1.479 177.766 176.300 -0.022 0.000 1.123 158 R CA 1.517 57.607 56.100 -0.017 0.000 0.975 158 R CB -0.592 29.707 30.300 -0.002 0.000 0.866 158 R HN 0.734 nan 8.270 nan 0.000 0.446 159 E N -0.710 119.466 120.200 -0.040 0.000 2.481 159 E HA 0.062 4.411 4.350 -0.001 0.000 0.195 159 E C 0.758 177.342 176.600 -0.026 0.000 1.047 159 E CA 0.418 56.799 56.400 -0.030 0.000 0.867 159 E CB 0.218 29.896 29.700 -0.037 0.000 0.858 159 E HN 0.502 nan 8.360 nan 0.000 0.513 160 G N 0.728 109.511 108.800 -0.030 0.000 2.143 160 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.249 160 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.249 160 G C 0.995 175.882 174.900 -0.022 0.000 0.981 160 G CA 0.398 45.488 45.100 -0.017 0.000 0.665 160 G HN 0.249 nan 8.290 nan 0.000 0.528 161 V N 0.003 119.893 119.914 -0.041 0.000 2.591 161 V HA 0.229 4.349 4.120 -0.001 0.000 0.249 161 V C 1.520 177.590 176.094 -0.041 0.000 1.053 161 V CA 1.656 63.932 62.300 -0.040 0.000 1.068 161 V CB -0.017 31.775 31.823 -0.051 0.000 0.689 161 V HN 0.478 nan 8.190 nan 0.000 0.462 162 I N 1.097 121.627 120.570 -0.066 0.000 2.362 162 I HA 0.340 4.509 4.170 -0.001 0.000 0.289 162 I C -0.175 175.942 176.117 -0.001 0.000 0.994 162 I CA -0.626 60.645 61.300 -0.048 0.000 1.158 162 I CB 1.441 39.372 38.000 -0.115 0.000 1.315 162 I HN 0.010 nan 8.210 nan 0.000 0.451 163 K N 4.824 125.243 120.400 0.033 0.000 2.098 163 K HA 0.269 4.589 4.320 -0.001 0.000 0.257 163 K C 0.138 176.791 176.600 0.088 0.000 0.999 163 K CA -0.472 55.848 56.287 0.055 0.000 0.924 163 K CB 0.528 33.060 32.500 0.052 0.000 1.028 163 K HN 0.512 nan 8.250 nan 0.000 0.466 164 E N 0.656 120.910 120.200 0.090 0.000 2.210 164 E HA -0.267 4.083 4.350 -0.001 0.000 0.201 164 E C -1.004 175.645 176.600 0.081 0.000 1.339 164 E CA 0.359 56.813 56.400 0.090 0.000 0.699 164 E CB -1.320 28.438 29.700 0.097 0.000 1.126 164 E HN 0.320 nan 8.360 nan 0.000 0.355 165 F N 1.069 120.977 119.950 -0.070 0.000 2.405 165 F HA 0.154 4.681 4.527 -0.001 0.000 0.355 165 F C 0.707 176.438 175.800 -0.114 0.000 1.121 165 F CA -0.436 57.476 58.000 -0.147 0.000 1.112 165 F CB 1.059 39.933 39.000 -0.211 0.000 1.126 165 F HN -0.171 nan 8.300 nan 0.000 0.481 166 T N 5.270 119.404 114.554 -0.699 0.000 2.866 166 T HA 0.328 4.677 4.350 -0.001 0.000 0.293 166 T C 1.053 175.616 174.700 -0.227 0.000 1.005 166 T CA 1.385 63.249 62.100 -0.393 0.000 1.162 166 T CB 0.075 68.705 68.868 -0.397 0.000 0.968 166 T HN 1.132 nan 8.240 nan 0.000 0.530 167 G N 2.561 111.365 108.800 0.007 0.000 2.241 167 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.244 167 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.244 167 G C 0.709 175.718 174.900 0.182 0.000 0.998 167 G CA 0.235 45.414 45.100 0.132 0.000 0.621 167 G HN 0.605 nan 8.290 nan 0.000 0.519 168 I N 0.539 121.222 120.570 0.188 0.000 3.673 168 I HA 0.227 4.397 4.170 -0.001 0.000 0.281 168 I C 1.949 178.142 176.117 0.127 0.000 1.182 168 I CA 2.017 63.430 61.300 0.188 0.000 1.391 168 I CB -0.138 38.006 38.000 0.241 0.000 1.383 168 I HN 0.607 nan 8.210 nan 0.000 0.456 169 S N -0.245 115.527 115.700 0.121 0.000 3.031 169 S HA 0.743 5.213 4.470 -0.001 0.000 0.253 169 S C 0.172 174.814 174.600 0.072 0.000 0.996 169 S CA -0.231 58.022 58.200 0.089 0.000 1.098 169 S CB 0.674 63.926 63.200 0.087 0.000 1.042 169 S HN 0.262 nan 8.310 nan 0.000 0.593 170 A N 1.967 124.818 122.820 0.051 0.000 2.594 170 A HA 0.880 5.199 4.320 -0.001 0.000 0.295 170 A C -3.280 174.309 177.584 0.009 0.000 1.071 170 A CA -1.564 50.492 52.037 0.031 0.000 0.685 170 A CB 1.005 20.011 19.000 0.009 0.000 1.285 170 A HN 0.149 nan 8.150 nan 0.000 0.405 171 P HA 0.368 nan 4.420 nan 0.000 0.277 171 P C -1.546 175.709 177.300 -0.075 0.000 1.240 171 P CA 0.012 63.095 63.100 -0.028 0.000 0.798 171 P CB 0.721 32.410 31.700 -0.018 0.000 0.979 172 Y N 0.693 120.931 120.300 -0.103 0.000 2.332 172 Y HA 0.285 4.834 4.550 -0.001 0.000 0.326 172 Y C -0.349 175.503 175.900 -0.081 0.000 0.978 172 Y CA -0.709 57.326 58.100 -0.110 0.000 1.205 172 Y CB 1.455 39.892 38.460 -0.038 0.000 1.131 172 Y HN 0.307 nan 8.280 nan 0.000 0.462 173 E N 5.283 125.018 120.200 -0.774 0.000 2.001 173 E HA 0.507 4.856 4.350 -0.001 0.000 0.279 173 E C -0.399 175.765 176.600 -0.726 0.000 1.045 173 E CA -0.621 55.473 56.400 -0.510 0.000 0.833 173 E CB 0.817 30.340 29.700 -0.293 0.000 1.077 173 E HN 0.742 nan 8.360 nan 0.000 0.397 174 A N 5.371 127.904 122.820 -0.479 0.000 2.483 174 A HA 0.212 4.532 4.320 -0.001 0.000 0.238 174 A C -1.935 175.381 177.584 -0.447 0.000 1.070 174 A CA -1.104 50.654 52.037 -0.465 0.000 0.770 174 A CB -0.205 18.679 19.000 -0.193 0.000 1.008 174 A HN 0.385 nan 8.150 nan 0.000 0.497 175 P HA 0.193 nan 4.420 nan 0.000 0.271 175 P C 0.454 177.616 177.300 -0.231 0.000 1.216 175 P CA 0.486 63.395 63.100 -0.318 0.000 0.771 175 P CB 1.267 32.816 31.700 -0.252 0.000 0.864 176 A N 3.935 126.671 122.820 -0.140 0.000 1.935 176 A HA -0.015 4.305 4.320 -0.001 0.000 0.214 176 A C 1.035 178.584 177.584 -0.059 0.000 1.178 176 A CA 0.936 52.919 52.037 -0.089 0.000 0.640 176 A CB -0.310 18.650 19.000 -0.067 0.000 0.825 176 A HN 0.598 nan 8.150 nan 0.000 0.447 177 N N 0.533 119.204 118.700 -0.048 0.000 2.672 177 N HA 0.214 4.953 4.740 -0.001 0.000 0.295 177 N C -3.076 172.433 175.510 -0.003 0.000 1.924 177 N CA -0.713 52.327 53.050 -0.017 0.000 0.851 177 N CB 1.118 39.602 38.487 -0.005 0.000 1.281 177 N HN 0.327 nan 8.380 nan 0.000 0.494 178 P HA 0.184 nan 4.420 nan 0.000 0.271 178 P C 0.520 177.805 177.300 -0.025 0.000 1.218 178 P CA -0.000 63.111 63.100 0.020 0.000 0.780 178 P CB 1.687 33.435 31.700 0.079 0.000 0.901 179 E N 0.518 120.661 120.200 -0.094 0.000 2.150 179 E HA -0.018 4.331 4.350 -0.001 0.000 0.193 179 E C 0.261 176.587 176.600 -0.457 0.000 0.985 179 E CA 1.140 57.340 56.400 -0.333 0.000 0.814 179 E CB -0.119 29.282 29.700 -0.500 0.000 0.752 179 E HN 0.251 nan 8.360 nan 0.000 0.466 180 V N 0.101 119.874 119.914 -0.235 0.000 2.638 180 V HA 0.244 4.363 4.120 -0.001 0.000 0.306 180 V C -0.916 175.233 176.094 0.091 0.000 1.052 180 V CA -0.900 61.331 62.300 -0.114 0.000 0.885 180 V CB 1.836 33.591 31.823 -0.114 0.000 0.999 180 V HN 0.182 nan 8.190 nan 0.000 0.424 181 H N 3.627 122.692 119.070 -0.007 0.000 2.762 181 H HA 0.661 5.216 4.556 -0.000 0.000 0.310 181 H C -1.620 173.673 175.328 -0.058 0.000 1.004 181 H CA -0.593 55.468 56.048 0.023 0.000 1.267 181 H CB 1.749 31.551 29.762 0.066 0.000 1.437 181 H HN 0.484 nan 8.280 nan 0.000 0.498 182 V N 6.506 126.385 119.914 -0.059 0.000 2.350 182 V HA 0.124 4.243 4.120 -0.001 0.000 0.276 182 V C 0.138 176.017 176.094 -0.359 0.000 1.028 182 V CA -0.688 61.483 62.300 -0.215 0.000 0.860 182 V CB 1.166 32.914 31.823 -0.126 0.000 0.990 182 V HN 0.736 nan 8.190 nan 0.000 0.453 183 K N 3.714 123.808 120.400 -0.509 0.000 2.150 183 K HA 0.185 4.504 4.320 -0.001 0.000 0.261 183 K C 0.298 176.433 176.600 -0.776 0.000 1.127 183 K CA -0.138 55.766 56.287 -0.638 0.000 0.989 183 K CB -0.088 31.995 32.500 -0.695 0.000 1.475 183 K HN 0.471 nan 8.250 nan 0.000 0.391 184 N N 2.972 121.423 118.700 -0.415 0.000 2.843 184 N HA 0.007 4.747 4.740 -0.001 0.000 0.284 184 N C -1.619 173.811 175.510 -0.132 0.000 1.274 184 N CA -0.228 52.667 53.050 -0.259 0.000 1.045 184 N CB -0.052 38.358 38.487 -0.129 0.000 1.370 184 N HN 0.325 nan 8.380 nan 0.000 0.525 185 Y N -2.499 117.743 120.300 -0.097 0.000 2.492 185 Y HA 0.458 5.008 4.550 -0.000 0.000 0.346 185 Y C 0.173 176.032 175.900 -0.069 0.000 0.997 185 Y CA -1.472 56.580 58.100 -0.080 0.000 1.025 185 Y CB 0.663 39.075 38.460 -0.080 0.000 1.263 185 Y HN 0.036 nan 8.280 nan 0.000 0.454 186 E N 1.214 121.458 120.200 0.074 0.000 2.269 186 E HA -0.240 4.110 4.350 -0.001 0.000 0.223 186 E C -1.412 175.154 176.600 -0.057 0.000 1.244 186 E CA 0.722 57.133 56.400 0.019 0.000 0.713 186 E CB -0.811 28.930 29.700 0.069 0.000 1.178 186 E HN 0.546 nan 8.360 nan 0.000 0.370 187 L N -0.173 121.000 121.223 -0.084 0.000 2.516 187 L HA 0.455 4.795 4.340 -0.001 0.000 0.267 187 L C -2.647 174.173 176.870 -0.083 0.000 0.957 187 L CA -1.837 52.935 54.840 -0.113 0.000 0.860 187 L CB 1.579 43.521 42.059 -0.195 0.000 1.265 187 L HN -0.256 nan 8.230 nan 0.000 0.403 188 P HA 0.140 nan 4.420 nan 0.000 0.268 188 P C 0.936 178.202 177.300 -0.057 0.000 1.204 188 P CA -0.393 62.675 63.100 -0.053 0.000 0.768 188 P CB 0.921 32.595 31.700 -0.044 0.000 0.842 189 V N 2.580 122.463 119.914 -0.050 0.000 2.392 189 V HA -0.280 3.840 4.120 -0.001 0.000 0.249 189 V C 2.166 178.237 176.094 -0.040 0.000 1.059 189 V CA 1.815 64.086 62.300 -0.049 0.000 1.051 189 V CB -1.007 30.788 31.823 -0.046 0.000 0.658 189 V HN 0.625 nan 8.190 nan 0.000 0.455 190 Q N -0.573 119.208 119.800 -0.032 0.000 2.224 190 Q HA -0.211 4.128 4.340 -0.001 0.000 0.203 190 Q C 1.925 177.910 176.000 -0.025 0.000 0.970 190 Q CA 1.519 57.310 55.803 -0.021 0.000 0.865 190 Q CB -0.192 28.538 28.738 -0.013 0.000 0.922 190 Q HN 0.643 nan 8.270 nan 0.000 0.445 191 D N 0.415 120.792 120.400 -0.038 0.000 2.149 191 D HA -0.071 4.569 4.640 -0.001 0.000 0.201 191 D C 1.731 178.001 176.300 -0.051 0.000 0.972 191 D CA 1.161 55.134 54.000 -0.045 0.000 0.835 191 D CB -0.122 40.642 40.800 -0.060 0.000 0.966 191 D HN 0.226 nan 8.370 nan 0.000 0.476 192 A N 0.479 123.262 122.820 -0.061 0.000 1.898 192 A HA -0.121 4.199 4.320 -0.001 0.000 0.216 192 A C 2.447 180.010 177.584 -0.034 0.000 1.181 192 A CA 1.142 53.140 52.037 -0.065 0.000 0.620 192 A CB -0.738 18.216 19.000 -0.076 0.000 0.819 192 A HN 0.137 nan 8.150 nan 0.000 0.442 193 V N 0.341 120.241 119.914 -0.024 0.000 2.427 193 V HA -0.257 3.863 4.120 -0.001 0.000 0.248 193 V C 2.528 178.627 176.094 0.008 0.000 1.051 193 V CA 2.327 64.625 62.300 -0.005 0.000 1.048 193 V CB -0.656 31.167 31.823 0.000 0.000 0.666 193 V HN 0.706 nan 8.190 nan 0.000 0.456 194 K N 0.038 120.438 120.400 0.001 0.000 2.103 194 K HA -0.284 4.036 4.320 -0.001 0.000 0.207 194 K C 2.280 178.891 176.600 0.019 0.000 1.048 194 K CA 1.987 58.279 56.287 0.008 0.000 0.930 194 K CB -0.167 32.331 32.500 -0.002 0.000 0.716 194 K HN 0.553 nan 8.250 nan 0.000 0.444 195 Q N 0.569 120.374 119.800 0.009 0.000 2.084 195 Q HA -0.170 4.170 4.340 -0.001 0.000 0.202 195 Q C 1.982 178.025 176.000 0.072 0.000 0.978 195 Q CA 1.743 57.560 55.803 0.024 0.000 0.844 195 Q CB -0.062 28.670 28.738 -0.010 0.000 0.898 195 Q HN 0.432 nan 8.270 nan 0.000 0.426 196 I N 0.206 120.814 120.570 0.064 0.000 2.202 196 I HA -0.271 3.898 4.170 -0.001 0.000 0.242 196 I C 2.231 178.437 176.117 0.148 0.000 1.091 196 I CA 0.900 62.265 61.300 0.110 0.000 1.368 196 I CB -0.207 37.834 38.000 0.068 0.000 1.058 196 I HN 0.253 nan 8.210 nan 0.000 0.410 197 I N 0.754 121.378 120.570 0.090 0.000 2.226 197 I HA -0.304 3.866 4.170 -0.001 0.000 0.245 197 I C 2.044 178.200 176.117 0.065 0.000 1.100 197 I CA 1.357 62.702 61.300 0.075 0.000 1.374 197 I CB -0.502 37.523 38.000 0.042 0.000 1.057 197 I HN 0.242 nan 8.210 nan 0.000 0.413 198 D N 0.134 120.571 120.400 0.061 0.000 2.123 198 D HA -0.250 4.389 4.640 -0.001 0.000 0.196 198 D C 1.898 178.221 176.300 0.040 0.000 0.992 198 D CA 1.367 55.391 54.000 0.040 0.000 0.833 198 D CB -0.408 40.416 40.800 0.041 0.000 0.954 198 D HN 0.375 nan 8.370 nan 0.000 0.455 199 Y N 1.378 121.688 120.300 0.016 0.000 2.145 199 Y HA -0.160 4.390 4.550 -0.000 0.000 0.286 199 Y C 2.145 178.052 175.900 0.012 0.000 1.145 199 Y CA 1.321 59.432 58.100 0.019 0.000 1.148 199 Y CB -0.467 38.022 38.460 0.047 0.000 0.981 199 Y HN -0.077 nan 8.280 nan 0.000 0.507 200 L N -0.070 121.145 121.223 -0.013 0.000 2.079 200 L HA -0.261 4.078 4.340 -0.001 0.000 0.210 200 L C 2.083 178.831 176.870 -0.204 0.000 1.081 200 L CA 1.591 56.418 54.840 -0.022 0.000 0.752 200 L CB -0.644 41.528 42.059 0.188 0.000 0.896 200 L HN 0.230 nan 8.230 nan 0.000 0.433 201 D N -0.493 119.822 120.400 -0.142 0.000 2.144 201 D HA -0.147 4.493 4.640 -0.001 0.000 0.200 201 D C 2.284 178.448 176.300 -0.227 0.000 0.978 201 D CA 1.928 55.843 54.000 -0.141 0.000 0.833 201 D CB -0.168 40.589 40.800 -0.072 0.000 0.961 201 D HN 0.411 nan 8.370 nan 0.000 0.470 202 T N -1.172 113.206 114.554 -0.294 0.000 2.929 202 T HA -0.099 4.251 4.350 -0.001 0.000 0.271 202 T C 1.470 175.937 174.700 -0.390 0.000 1.085 202 T CA 0.793 62.718 62.100 -0.293 0.000 1.125 202 T CB 0.073 68.778 68.868 -0.273 0.000 0.874 202 T HN -0.081 nan 8.240 nan 0.000 0.494 203 K N 0.682 120.715 120.400 -0.612 0.000 2.374 203 K HA 0.328 4.648 4.320 -0.001 0.000 0.196 203 K C 1.607 177.818 176.600 -0.649 0.000 1.023 203 K CA 0.554 56.374 56.287 -0.779 0.000 1.103 203 K CB 0.020 31.635 32.500 -1.474 0.000 0.848 203 K HN 0.555 nan 8.250 nan 0.000 0.528 204 G N 1.818 110.380 108.800 -0.397 0.000 2.176 204 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.252 204 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.252 204 G C 0.337 175.215 174.900 -0.038 0.000 1.024 204 G CA 0.261 45.255 45.100 -0.177 0.000 0.755 204 G HN 0.233 nan 8.290 nan 0.000 0.507 205 Y N -0.652 119.630 120.300 -0.030 0.000 2.561 205 Y HA 0.399 4.948 4.550 -0.000 0.000 0.291 205 Y C 1.819 177.728 175.900 0.015 0.000 1.141 205 Y CA 0.229 58.332 58.100 0.004 0.000 1.303 205 Y CB 0.085 38.555 38.460 0.016 0.000 1.015 205 Y HN 0.364 nan 8.280 nan 0.000 0.547 206 L N -0.126 121.183 121.223 0.143 0.000 2.333 206 L HA 0.485 4.824 4.340 -0.001 0.000 0.269 206 L C -2.198 174.703 176.870 0.052 0.000 1.010 206 L CA -2.265 52.629 54.840 0.091 0.000 0.818 206 L CB 1.435 43.534 42.059 0.067 0.000 1.306 206 L HN -0.225 nan 8.230 nan 0.000 0.430 207 P HA 0.193 nan 4.420 nan 0.000 0.272 207 P C -0.677 176.632 177.300 0.014 0.000 1.240 207 P CA -0.400 62.717 63.100 0.028 0.000 0.791 207 P CB 0.548 32.263 31.700 0.025 0.000 0.978 208 A N 1.403 124.227 122.820 0.008 0.000 2.507 208 A HA 0.063 4.383 4.320 -0.001 0.000 0.235 208 A C 0.499 178.082 177.584 -0.002 0.000 1.070 208 A CA -0.009 52.028 52.037 0.000 0.000 0.768 208 A CB -0.298 18.702 19.000 -0.001 0.000 1.011 208 A HN 0.544 nan 8.150 nan 0.000 0.502 209 K N 1.043 121.440 120.400 -0.006 0.000 2.382 209 K HA 0.091 4.411 4.320 -0.001 0.000 0.275 209 K C -0.160 176.434 176.600 -0.010 0.000 1.009 209 K CA 0.122 56.403 56.287 -0.009 0.000 0.970 209 K CB 0.280 32.774 32.500 -0.010 0.000 0.934 209 K HN 0.632 nan 8.250 nan 0.000 0.479 210 K N 2.817 123.208 120.400 -0.015 0.000 2.355 210 K HA 0.009 4.328 4.320 -0.001 0.000 0.270 210 K C -0.173 176.419 176.600 -0.013 0.000 1.003 210 K CA 0.177 56.456 56.287 -0.015 0.000 0.957 210 K CB 0.762 33.249 32.500 -0.021 0.000 0.939 210 K HN 0.553 nan 8.250 nan 0.000 0.482 211 E N 0.000 120.194 120.200 -0.010 0.000 2.725 211 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 211 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 211 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 211 E HN 0.000 nan 8.360 nan 0.000 0.440