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 1wpb_1_O DATA FIRST_RESID 3 DATA SEQUENCE QESTMEMTNA QRLILSNQYK MMTMLDPANA ERYRRLQTII ERGYGLQMRE DATA SEQUENCE LDREFGELKE ETCRTIIDIM EMYHALHVSW SNLQDQQSID ERRVTFLGFD DATA SEQUENCE AATEARYLGY VRFMVNVEGR YTHFDAGTHG FNAQTPMWEK YQRMLNVWHA DATA SEQUENCE CPRQYHLSAN EINQIINA 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.985 176.000 -0.025 0.000 1.003 3 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 3 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 4 E N 1.298 121.484 120.200 -0.025 0.000 2.095 4 E HA -0.177 4.173 4.350 -0.000 0.000 0.212 4 E C 0.515 177.098 176.600 -0.028 0.000 1.044 4 E CA 1.957 58.339 56.400 -0.031 0.000 0.857 4 E CB 0.056 29.744 29.700 -0.020 0.000 0.764 4 E HN 0.595 nan 8.360 nan 0.000 0.462 5 S N -0.404 115.292 115.700 -0.008 0.000 2.558 5 S HA -0.055 4.415 4.470 -0.000 0.000 0.288 5 S C 1.424 176.025 174.600 0.002 0.000 1.318 5 S CA 0.358 58.562 58.200 0.006 0.000 1.056 5 S CB 1.002 64.212 63.200 0.016 0.000 0.853 5 S HN 0.393 nan 8.310 nan 0.000 0.505 6 T N 3.633 118.197 114.554 0.018 0.000 2.803 6 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 6 T C 1.744 176.459 174.700 0.026 0.000 1.052 6 T CA 1.623 63.737 62.100 0.023 0.000 1.136 6 T CB -0.409 68.495 68.868 0.061 0.000 0.864 6 T HN 0.709 nan 8.240 nan 0.000 0.467 7 M N 0.761 120.378 119.600 0.030 0.000 2.446 7 M HA 0.023 4.503 4.480 -0.000 0.000 0.263 7 M C 1.833 178.144 176.300 0.018 0.000 1.066 7 M CA 1.404 56.722 55.300 0.029 0.000 1.087 7 M CB -0.367 32.252 32.600 0.032 0.000 1.406 7 M HN 0.344 nan 8.290 nan 0.000 0.459 8 E N 0.518 120.724 120.200 0.010 0.000 2.474 8 E HA 0.104 4.454 4.350 -0.000 0.000 0.195 8 E C 0.450 177.049 176.600 -0.003 0.000 1.039 8 E CA -0.303 56.099 56.400 0.003 0.000 0.881 8 E CB 0.081 29.781 29.700 -0.001 0.000 0.970 8 E HN 0.506 nan 8.360 nan 0.000 0.486 9 M N 0.680 120.279 119.600 -0.002 0.000 2.250 9 M HA 0.118 4.598 4.480 -0.000 0.000 0.325 9 M C 0.567 176.864 176.300 -0.006 0.000 1.084 9 M CA -0.041 55.254 55.300 -0.008 0.000 1.161 9 M CB 0.356 32.952 32.600 -0.007 0.000 1.481 9 M HN -0.157 nan 8.290 nan 0.000 0.449 10 T N -0.378 114.170 114.554 -0.010 0.000 2.788 10 T HA 0.236 4.586 4.350 -0.000 0.000 0.287 10 T C 0.846 175.542 174.700 -0.007 0.000 1.007 10 T CA -0.523 61.572 62.100 -0.009 0.000 1.005 10 T CB 0.565 69.426 68.868 -0.012 0.000 1.012 10 T HN 0.775 nan 8.240 nan 0.000 0.530 11 N N 0.688 119.384 118.700 -0.006 0.000 2.166 11 N HA -0.045 4.695 4.740 -0.000 0.000 0.186 11 N C 2.192 177.698 175.510 -0.008 0.000 1.019 11 N CA 1.459 54.506 53.050 -0.006 0.000 0.856 11 N CB -1.032 37.452 38.487 -0.005 0.000 0.993 11 N HN 0.822 nan 8.380 nan 0.000 0.426 12 A N 0.986 123.799 122.820 -0.011 0.000 1.908 12 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 12 A C 2.129 179.702 177.584 -0.017 0.000 1.181 12 A CA 1.447 53.475 52.037 -0.014 0.000 0.627 12 A CB -0.595 18.396 19.000 -0.016 0.000 0.818 12 A HN 0.372 nan 8.150 nan 0.000 0.445 13 Q N -0.874 118.916 119.800 -0.018 0.000 2.119 13 Q HA -0.119 4.221 4.340 -0.000 0.000 0.201 13 Q C 2.344 178.338 176.000 -0.011 0.000 0.972 13 Q CA 1.143 56.934 55.803 -0.021 0.000 0.847 13 Q CB -0.164 28.560 28.738 -0.024 0.000 0.903 13 Q HN 0.513 nan 8.270 nan 0.000 0.433 14 R N 0.340 120.839 120.500 -0.002 0.000 2.081 14 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 14 R C 2.277 178.582 176.300 0.009 0.000 1.131 14 R CA 0.946 57.053 56.100 0.011 0.000 0.960 14 R CB -0.648 29.657 30.300 0.007 0.000 0.856 14 R HN 0.233 nan 8.270 nan 0.000 0.436 15 L N 1.247 122.469 121.223 -0.003 0.000 2.027 15 L HA -0.083 4.257 4.340 -0.000 0.000 0.206 15 L C 2.200 179.059 176.870 -0.020 0.000 1.074 15 L CA 1.428 56.264 54.840 -0.007 0.000 0.745 15 L CB -0.429 41.623 42.059 -0.011 0.000 0.898 15 L HN 0.056 nan 8.230 nan 0.000 0.433 16 I N -0.999 119.553 120.570 -0.030 0.000 2.118 16 I HA -0.382 3.788 4.170 -0.000 0.000 0.241 16 I C 2.428 178.496 176.117 -0.081 0.000 1.070 16 I CA 1.682 62.950 61.300 -0.052 0.000 1.327 16 I CB -0.413 37.556 38.000 -0.053 0.000 1.034 16 I HN 0.269 nan 8.210 nan 0.000 0.405 17 L N -0.218 120.965 121.223 -0.066 0.000 2.017 17 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 17 L C 2.792 179.613 176.870 -0.082 0.000 1.073 17 L CA 1.664 56.439 54.840 -0.109 0.000 0.745 17 L CB -0.605 41.462 42.059 0.014 0.000 0.894 17 L HN 0.282 nan 8.230 nan 0.000 0.432 18 S N 0.155 115.881 115.700 0.045 0.000 2.374 18 S HA -0.216 4.254 4.470 -0.000 0.000 0.227 18 S C 1.863 176.482 174.600 0.033 0.000 1.037 18 S CA 1.857 60.116 58.200 0.098 0.000 1.024 18 S CB -0.270 62.967 63.200 0.061 0.000 0.861 18 S HN 0.436 nan 8.310 nan 0.000 0.456 19 N N 1.280 119.965 118.700 -0.026 0.000 2.120 19 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 19 N C 1.956 177.407 175.510 -0.099 0.000 1.024 19 N CA 1.373 54.395 53.050 -0.047 0.000 0.852 19 N CB -0.628 37.829 38.487 -0.050 0.000 1.003 19 N HN 0.635 nan 8.380 nan 0.000 0.424 20 Q N -0.371 119.314 119.800 -0.191 0.000 2.061 20 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 20 Q C 1.741 177.533 176.000 -0.347 0.000 0.984 20 Q CA 1.352 56.971 55.803 -0.307 0.000 0.846 20 Q CB -0.329 28.145 28.738 -0.440 0.000 0.902 20 Q HN 0.455 nan 8.270 nan 0.000 0.421 21 Y N 1.143 121.394 120.300 -0.082 0.000 2.193 21 Y HA -0.231 4.319 4.550 -0.000 0.000 0.285 21 Y C 2.163 178.012 175.900 -0.086 0.000 1.166 21 Y CA 1.144 59.191 58.100 -0.088 0.000 1.181 21 Y CB -0.305 38.167 38.460 0.019 0.000 0.976 21 Y HN 0.038 nan 8.280 nan 0.000 0.520 22 K N -0.536 119.902 120.400 0.062 0.000 2.057 22 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 22 K C 2.105 178.691 176.600 -0.022 0.000 1.050 22 K CA 1.704 58.011 56.287 0.032 0.000 0.935 22 K CB -0.289 32.224 32.500 0.021 0.000 0.715 22 K HN 0.312 nan 8.250 nan 0.000 0.439 23 M N 0.057 119.614 119.600 -0.072 0.000 2.175 23 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 23 M C 2.221 178.445 176.300 -0.127 0.000 1.063 23 M CA 1.600 56.847 55.300 -0.088 0.000 1.119 23 M CB -0.244 32.296 32.600 -0.100 0.000 1.377 23 M HN 0.163 nan 8.290 nan 0.000 0.415 24 M N -0.793 118.660 119.600 -0.244 0.000 2.175 24 M HA -0.133 4.347 4.480 -0.000 0.000 0.264 24 M C 2.010 178.142 176.300 -0.280 0.000 1.063 24 M CA 1.457 56.501 55.300 -0.428 0.000 1.119 24 M CB -0.551 31.500 32.600 -0.915 0.000 1.377 24 M HN 0.215 nan 8.290 nan 0.000 0.415 25 T N 0.589 115.090 114.554 -0.087 0.000 2.821 25 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 25 T C 1.750 176.506 174.700 0.093 0.000 1.046 25 T CA 1.225 63.426 62.100 0.169 0.000 1.139 25 T CB -0.154 68.824 68.868 0.183 0.000 0.871 25 T HN 0.365 nan 8.240 nan 0.000 0.454 26 M N 0.412 120.030 119.600 0.031 0.000 2.117 26 M HA -0.001 4.479 4.480 -0.000 0.000 0.262 26 M C 2.021 178.336 176.300 0.025 0.000 1.065 26 M CA 1.645 56.959 55.300 0.023 0.000 1.114 26 M CB -0.463 32.138 32.600 0.001 0.000 1.361 26 M HN 0.187 nan 8.290 nan 0.000 0.408 27 L N -1.253 119.976 121.223 0.011 0.000 2.341 27 L HA -0.022 4.318 4.340 -0.000 0.000 0.214 27 L C 0.443 177.346 176.870 0.055 0.000 1.115 27 L CA 0.408 55.259 54.840 0.018 0.000 0.820 27 L CB -0.027 42.027 42.059 -0.008 0.000 0.944 27 L HN 0.182 nan 8.230 nan 0.000 0.452 28 D N -0.784 119.680 120.400 0.107 0.000 2.849 28 D HA 0.128 4.768 4.640 -0.000 0.000 0.314 28 D C -1.778 174.649 176.300 0.211 0.000 1.210 28 D CA -1.582 52.523 54.000 0.175 0.000 0.756 28 D CB 0.756 41.717 40.800 0.269 0.000 1.222 28 D HN -0.128 nan 8.370 nan 0.000 0.521 29 P HA -0.093 nan 4.420 nan 0.000 0.222 29 P C 1.308 178.650 177.300 0.070 0.000 1.147 29 P CA 0.570 63.734 63.100 0.107 0.000 0.790 29 P CB 0.275 32.017 31.700 0.069 0.000 0.780 30 A N 0.577 123.430 122.820 0.055 0.000 1.978 30 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 30 A C 1.939 179.506 177.584 -0.029 0.000 1.170 30 A CA 1.458 53.504 52.037 0.016 0.000 0.636 30 A CB -1.010 18.001 19.000 0.018 0.000 0.810 30 A HN 0.180 nan 8.150 nan 0.000 0.448 31 N N -0.543 118.125 118.700 -0.054 0.000 2.251 31 N HA 0.280 5.019 4.740 -0.000 0.000 0.217 31 N C 1.413 176.668 175.510 -0.425 0.000 1.124 31 N CA 0.696 53.574 53.050 -0.286 0.000 0.843 31 N CB 0.292 38.511 38.487 -0.446 0.000 1.024 31 N HN 0.424 nan 8.380 nan 0.000 0.501 32 A N 1.400 124.167 122.820 -0.088 0.000 1.940 32 A HA -0.269 4.051 4.320 -0.000 0.000 0.221 32 A C 2.122 179.673 177.584 -0.054 0.000 1.190 32 A CA 1.786 53.841 52.037 0.030 0.000 0.647 32 A CB -0.471 18.565 19.000 0.060 0.000 0.821 32 A HN 0.453 nan 8.150 nan 0.000 0.457 33 E N -0.621 119.517 120.200 -0.104 0.000 2.058 33 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 33 E C 2.335 178.853 176.600 -0.137 0.000 0.997 33 E CA 1.263 57.607 56.400 -0.092 0.000 0.801 33 E CB -0.141 29.509 29.700 -0.083 0.000 0.746 33 E HN 0.615 nan 8.360 nan 0.000 0.450 34 R N -0.775 119.573 120.500 -0.252 0.000 2.083 34 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 34 R C 2.365 178.536 176.300 -0.215 0.000 1.137 34 R CA 1.857 57.790 56.100 -0.277 0.000 0.951 34 R CB -0.382 29.670 30.300 -0.413 0.000 0.851 34 R HN 0.338 nan 8.270 nan 0.000 0.434 35 Y N -0.076 120.198 120.300 -0.043 0.000 2.263 35 Y HA -0.108 4.442 4.550 -0.000 0.000 0.292 35 Y C 2.397 178.218 175.900 -0.132 0.000 1.130 35 Y CA 0.795 58.858 58.100 -0.061 0.000 1.179 35 Y CB -0.519 38.009 38.460 0.114 0.000 0.998 35 Y HN -0.072 nan 8.280 nan 0.000 0.532 36 R N 1.216 121.756 120.500 0.068 0.000 2.096 36 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 36 R C 2.357 178.630 176.300 -0.045 0.000 1.127 36 R CA 1.471 57.583 56.100 0.020 0.000 0.968 36 R CB -0.493 29.820 30.300 0.022 0.000 0.861 36 R HN 0.320 nan 8.270 nan 0.000 0.440 37 R N -0.054 120.404 120.500 -0.070 0.000 2.080 37 R HA -0.126 4.214 4.340 -0.000 0.000 0.236 37 R C 2.170 178.394 176.300 -0.127 0.000 1.137 37 R CA 2.008 58.063 56.100 -0.075 0.000 0.943 37 R CB -0.515 29.743 30.300 -0.070 0.000 0.846 37 R HN 0.294 nan 8.270 nan 0.000 0.431 38 L N 0.646 121.715 121.223 -0.255 0.000 2.042 38 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 38 L C 2.947 179.590 176.870 -0.378 0.000 1.076 38 L CA 1.703 56.285 54.840 -0.431 0.000 0.749 38 L CB -0.527 40.966 42.059 -0.943 0.000 0.893 38 L HN 0.450 nan 8.230 nan 0.000 0.432 39 Q N -0.469 119.146 119.800 -0.309 0.000 2.096 39 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 39 Q C 2.037 178.001 176.000 -0.059 0.000 0.982 39 Q CA 2.231 58.004 55.803 -0.050 0.000 0.850 39 Q CB -0.002 28.768 28.738 0.053 0.000 0.901 39 Q HN 0.454 nan 8.270 nan 0.000 0.422 40 T N 1.223 115.721 114.554 -0.093 0.000 2.746 40 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 40 T C 1.819 176.371 174.700 -0.246 0.000 1.039 40 T CA 1.381 63.396 62.100 -0.141 0.000 1.142 40 T CB -0.194 68.621 68.868 -0.089 0.000 0.866 40 T HN 0.275 nan 8.240 nan 0.000 0.444 41 I N 0.825 121.304 120.570 -0.153 0.000 2.163 41 I HA -0.169 4.001 4.170 -0.000 0.000 0.243 41 I C 2.194 178.245 176.117 -0.110 0.000 1.085 41 I CA 0.997 62.232 61.300 -0.109 0.000 1.347 41 I CB -0.355 37.651 38.000 0.010 0.000 1.044 41 I HN 0.193 nan 8.210 nan 0.000 0.408 42 I N 0.619 121.156 120.570 -0.055 0.000 2.202 42 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 42 I C 2.480 178.568 176.117 -0.048 0.000 1.091 42 I CA 1.719 63.017 61.300 -0.004 0.000 1.368 42 I CB -1.323 36.729 38.000 0.086 0.000 1.058 42 I HN 0.330 nan 8.210 nan 0.000 0.410 43 E N 0.501 120.655 120.200 -0.078 0.000 2.072 43 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 43 E C 2.216 178.736 176.600 -0.133 0.000 0.985 43 E CA 0.921 57.273 56.400 -0.081 0.000 0.801 43 E CB -0.058 29.600 29.700 -0.070 0.000 0.750 43 E HN 0.437 nan 8.360 nan 0.000 0.452 44 R N -0.323 120.015 120.500 -0.269 0.000 2.297 44 R HA 0.068 4.408 4.340 -0.000 0.000 0.197 44 R C 0.791 176.953 176.300 -0.232 0.000 0.943 44 R CA 0.452 56.342 56.100 -0.350 0.000 1.038 44 R CB 0.383 30.212 30.300 -0.785 0.000 0.957 44 R HN 0.169 nan 8.270 nan 0.000 0.484 45 G N 1.648 110.354 108.800 -0.157 0.000 2.350 45 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.298 45 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.298 45 G C -0.606 174.364 174.900 0.116 0.000 1.037 45 G CA -0.133 44.959 45.100 -0.014 0.000 1.074 45 G HN 0.244 nan 8.290 nan 0.000 0.511 46 Y N 0.689 120.995 120.300 0.010 0.000 2.624 46 Y HA 0.361 4.911 4.550 -0.000 0.000 0.354 46 Y C 1.882 177.787 175.900 0.008 0.000 1.051 46 Y CA -0.516 57.588 58.100 0.006 0.000 1.377 46 Y CB 0.611 39.072 38.460 0.001 0.000 1.168 46 Y HN 0.192 nan 8.280 nan 0.000 0.525 47 G N 3.230 112.126 108.800 0.160 0.000 2.442 47 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 47 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 47 G C 1.600 176.537 174.900 0.062 0.000 1.141 47 G CA 0.742 45.894 45.100 0.087 0.000 0.763 47 G HN 0.602 nan 8.290 nan 0.000 0.554 48 L N 0.207 121.455 121.223 0.042 0.000 2.027 48 L HA 0.053 4.393 4.340 -0.000 0.000 0.206 48 L C 2.734 179.626 176.870 0.036 0.000 1.074 48 L CA 2.003 56.854 54.840 0.019 0.000 0.745 48 L CB -0.696 41.353 42.059 -0.017 0.000 0.898 48 L HN 0.165 nan 8.230 nan 0.000 0.433 49 Q N -1.000 118.836 119.800 0.060 0.000 2.167 49 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 49 Q C 2.144 178.188 176.000 0.074 0.000 0.970 49 Q CA 1.876 57.719 55.803 0.067 0.000 0.855 49 Q CB -0.337 28.461 28.738 0.100 0.000 0.911 49 Q HN 0.526 nan 8.270 nan 0.000 0.438 50 M N -0.499 119.153 119.600 0.087 0.000 2.159 50 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 50 M C 2.171 178.516 176.300 0.075 0.000 1.063 50 M CA 1.381 56.730 55.300 0.083 0.000 1.110 50 M CB -0.201 32.446 32.600 0.079 0.000 1.374 50 M HN 0.134 nan 8.290 nan 0.000 0.411 51 R N 1.045 121.580 120.500 0.059 0.000 2.081 51 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 51 R C 1.693 178.022 176.300 0.048 0.000 1.131 51 R CA 1.789 57.919 56.100 0.049 0.000 0.960 51 R CB -0.172 30.147 30.300 0.032 0.000 0.856 51 R HN 0.409 nan 8.270 nan 0.000 0.436 52 E N 0.590 120.814 120.200 0.040 0.000 2.118 52 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 52 E C 2.101 178.724 176.600 0.038 0.000 0.992 52 E CA 1.497 57.913 56.400 0.027 0.000 0.804 52 E CB -0.125 29.586 29.700 0.018 0.000 0.741 52 E HN 0.388 nan 8.360 nan 0.000 0.458 53 L N 1.183 122.449 121.223 0.073 0.000 2.046 53 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 53 L C 2.019 179.004 176.870 0.193 0.000 1.077 53 L CA 1.000 55.913 54.840 0.123 0.000 0.747 53 L CB -0.398 41.764 42.059 0.172 0.000 0.896 53 L HN 0.097 nan 8.230 nan 0.000 0.432 54 D N -0.015 120.493 120.400 0.180 0.000 2.133 54 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 54 D C 2.201 178.602 176.300 0.169 0.000 0.997 54 D CA 1.076 55.202 54.000 0.210 0.000 0.840 54 D CB -0.223 40.645 40.800 0.113 0.000 0.947 54 D HN 0.202 nan 8.370 nan 0.000 0.452 55 R N 0.879 121.421 120.500 0.070 0.000 2.280 55 R HA -0.010 4.330 4.340 -0.000 0.000 0.207 55 R C 1.676 177.939 176.300 -0.061 0.000 1.043 55 R CA 0.247 56.354 56.100 0.012 0.000 1.006 55 R CB -0.260 30.038 30.300 -0.003 0.000 0.885 55 R HN 0.489 nan 8.270 nan 0.000 0.467 56 E N -0.314 119.793 120.200 -0.155 0.000 2.427 56 E HA -0.029 4.321 4.350 -0.000 0.000 0.196 56 E C -0.441 175.777 176.600 -0.636 0.000 1.028 56 E CA 0.447 56.599 56.400 -0.413 0.000 0.864 56 E CB 0.084 29.453 29.700 -0.552 0.000 0.813 56 E HN 0.087 nan 8.360 nan 0.000 0.514 57 F N 0.644 120.592 119.950 -0.003 0.000 2.426 57 F HA 0.428 4.955 4.527 -0.000 0.000 0.348 57 F C 0.919 176.705 175.800 -0.023 0.000 1.124 57 F CA -0.811 57.182 58.000 -0.010 0.000 1.008 57 F CB 1.654 40.651 39.000 -0.005 0.000 1.139 57 F HN -0.220 nan 8.300 nan 0.000 0.452 58 G N 1.563 110.424 108.800 0.101 0.000 2.642 58 G HA2 0.617 4.577 3.960 -0.000 0.000 0.291 58 G HA3 0.617 4.577 3.960 -0.000 0.000 0.291 58 G C -1.328 173.590 174.900 0.030 0.000 1.345 58 G CA -0.425 44.695 45.100 0.033 0.000 1.043 58 G HN 0.510 nan 8.290 nan 0.000 0.528 59 E N -0.977 119.214 120.200 -0.016 0.000 2.304 59 E HA 0.410 4.760 4.350 -0.000 0.000 0.277 59 E C -2.383 174.177 176.600 -0.066 0.000 0.898 59 E CA -0.780 55.600 56.400 -0.032 0.000 0.764 59 E CB 2.056 31.741 29.700 -0.025 0.000 1.216 59 E HN 0.375 nan 8.360 nan 0.000 0.419 60 L N 3.694 124.863 121.223 -0.091 0.000 2.415 60 L HA 0.431 4.771 4.340 -0.000 0.000 0.268 60 L C -0.573 176.218 176.870 -0.131 0.000 0.984 60 L CA -0.361 54.401 54.840 -0.130 0.000 0.853 60 L CB 1.160 43.094 42.059 -0.208 0.000 1.215 60 L HN 0.515 nan 8.230 nan 0.000 0.419 61 K N 2.789 123.135 120.400 -0.090 0.000 2.469 61 K HA -0.043 4.277 4.320 -0.000 0.000 0.274 61 K C 0.997 177.552 176.600 -0.074 0.000 0.983 61 K CA 0.448 56.697 56.287 -0.063 0.000 0.974 61 K CB 0.751 33.230 32.500 -0.036 0.000 0.913 61 K HN 0.721 nan 8.250 nan 0.000 0.493 62 E N 2.515 122.688 120.200 -0.046 0.000 2.086 62 E HA -0.298 4.052 4.350 -0.000 0.000 0.200 62 E C 1.030 177.624 176.600 -0.010 0.000 1.012 62 E CA 1.534 57.917 56.400 -0.029 0.000 0.812 62 E CB 0.239 29.937 29.700 -0.003 0.000 0.743 62 E HN 0.464 nan 8.360 nan 0.000 0.453 63 E N -0.224 119.980 120.200 0.008 0.000 2.153 63 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 63 E C 2.170 178.809 176.600 0.065 0.000 0.988 63 E CA 1.506 57.931 56.400 0.041 0.000 0.811 63 E CB -0.303 29.427 29.700 0.049 0.000 0.746 63 E HN 0.368 nan 8.360 nan 0.000 0.466 64 T N 0.961 115.532 114.554 0.029 0.000 2.737 64 T HA -0.138 4.212 4.350 -0.000 0.000 0.265 64 T C 2.227 176.917 174.700 -0.018 0.000 1.038 64 T CA 1.232 63.352 62.100 0.034 0.000 1.144 64 T CB -0.571 68.245 68.868 -0.087 0.000 0.866 64 T HN 0.230 nan 8.240 nan 0.000 0.434 65 C N 1.674 120.875 119.300 -0.164 0.000 2.376 65 C HA -0.146 4.314 4.460 -0.000 0.000 0.275 65 C C 2.906 177.969 174.990 0.121 0.000 1.200 65 C CA 0.825 59.703 59.018 -0.234 0.000 1.756 65 C CB -1.073 26.515 27.740 -0.254 0.000 2.050 65 C HN 0.548 nan 8.230 nan 0.000 0.460 66 R N -0.046 120.516 120.500 0.105 0.000 2.096 66 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 66 R C 2.158 178.547 176.300 0.148 0.000 1.127 66 R CA 1.863 58.046 56.100 0.138 0.000 0.968 66 R CB -0.806 29.555 30.300 0.101 0.000 0.861 66 R HN 0.575 nan 8.270 nan 0.000 0.440 67 T N 1.419 116.059 114.554 0.144 0.000 2.777 67 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 67 T C 1.925 176.703 174.700 0.129 0.000 1.040 67 T CA 1.094 63.272 62.100 0.129 0.000 1.141 67 T CB -0.123 68.834 68.868 0.148 0.000 0.868 67 T HN 0.137 nan 8.240 nan 0.000 0.444 68 I N 0.598 121.294 120.570 0.211 0.000 2.179 68 I HA -0.142 4.028 4.170 -0.000 0.000 0.242 68 I C 2.208 178.405 176.117 0.134 0.000 1.088 68 I CA 1.325 62.789 61.300 0.273 0.000 1.357 68 I CB -0.389 37.846 38.000 0.392 0.000 1.051 68 I HN 0.209 nan 8.210 nan 0.000 0.409 69 I N 0.492 121.168 120.570 0.177 0.000 2.226 69 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 69 I C 2.188 178.338 176.117 0.055 0.000 1.100 69 I CA 1.480 62.852 61.300 0.120 0.000 1.374 69 I CB -0.417 37.704 38.000 0.203 0.000 1.057 69 I HN 0.246 nan 8.210 nan 0.000 0.413 70 D N 1.090 121.554 120.400 0.106 0.000 2.144 70 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 70 D C 2.108 178.395 176.300 -0.022 0.000 0.984 70 D CA 1.310 55.403 54.000 0.155 0.000 0.834 70 D CB -0.030 40.922 40.800 0.253 0.000 0.955 70 D HN 0.290 nan 8.370 nan 0.000 0.465 71 I N -0.225 120.256 120.570 -0.149 0.000 2.179 71 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 71 I C 2.512 178.331 176.117 -0.496 0.000 1.088 71 I CA 0.834 61.923 61.300 -0.352 0.000 1.357 71 I CB -0.220 37.528 38.000 -0.420 0.000 1.051 71 I HN 0.055 nan 8.210 nan 0.000 0.409 72 M N -0.141 119.061 119.600 -0.663 0.000 2.080 72 M HA -0.248 4.232 4.480 -0.000 0.000 0.260 72 M C 2.313 178.314 176.300 -0.498 0.000 1.068 72 M CA 1.772 56.564 55.300 -0.847 0.000 1.109 72 M CB -0.535 31.325 32.600 -1.233 0.000 1.342 72 M HN 0.124 nan 8.290 nan 0.000 0.405 73 E N 0.857 120.869 120.200 -0.313 0.000 2.110 73 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 73 E C 1.897 178.364 176.600 -0.223 0.000 0.988 73 E CA 1.473 57.895 56.400 0.037 0.000 0.804 73 E CB -0.293 29.586 29.700 0.298 0.000 0.745 73 E HN 0.452 nan 8.360 nan 0.000 0.458 74 M N -1.008 118.135 119.600 -0.762 0.000 2.117 74 M HA -0.208 4.272 4.480 -0.000 0.000 0.262 74 M C 1.462 177.151 176.300 -1.018 0.000 1.065 74 M CA 1.594 55.881 55.300 -1.689 0.000 1.114 74 M CB -0.201 31.395 32.600 -1.674 0.000 1.361 74 M HN 0.189 nan 8.290 nan 0.000 0.408 75 Y N -0.697 119.254 120.300 -0.581 0.000 2.293 75 Y HA -0.253 4.297 4.550 -0.000 0.000 0.291 75 Y C 2.499 178.241 175.900 -0.265 0.000 1.137 75 Y CA 2.061 59.913 58.100 -0.413 0.000 1.202 75 Y CB -0.797 37.425 38.460 -0.396 0.000 0.990 75 Y HN 0.515 nan 8.280 nan 0.000 0.537 76 H N -0.276 118.780 119.070 -0.023 0.000 2.321 76 H HA -0.148 4.408 4.556 -0.000 0.000 0.300 76 H C 2.194 177.585 175.328 0.105 0.000 1.087 76 H CA 1.703 57.851 56.048 0.167 0.000 1.319 76 H CB -0.392 29.610 29.762 0.399 0.000 1.379 76 H HN 0.201 nan 8.280 nan 0.000 0.501 77 A N 0.866 123.543 122.820 -0.240 0.000 1.883 77 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 77 A C 2.674 180.095 177.584 -0.271 0.000 1.186 77 A CA 1.756 53.585 52.037 -0.346 0.000 0.624 77 A CB -1.077 17.589 19.000 -0.558 0.000 0.822 77 A HN 0.486 nan 8.150 nan 0.000 0.444 78 L N -1.632 119.387 121.223 -0.339 0.000 2.017 78 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 78 L C 2.782 179.632 176.870 -0.033 0.000 1.073 78 L CA 1.757 56.462 54.840 -0.225 0.000 0.745 78 L CB -0.679 41.169 42.059 -0.351 0.000 0.894 78 L HN 0.593 nan 8.230 nan 0.000 0.432 79 H N -0.417 118.602 119.070 -0.085 0.000 2.357 79 H HA -0.110 4.446 4.556 -0.000 0.000 0.301 79 H C 2.243 177.672 175.328 0.169 0.000 1.082 79 H CA 1.845 57.914 56.048 0.036 0.000 1.342 79 H CB 0.337 30.076 29.762 -0.039 0.000 1.389 79 H HN 0.096 nan 8.280 nan 0.000 0.511 80 V N 0.355 120.348 119.914 0.132 0.000 2.295 80 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 80 V C 2.699 178.838 176.094 0.075 0.000 1.049 80 V CA 1.746 64.103 62.300 0.096 0.000 1.024 80 V CB -0.693 31.112 31.823 -0.031 0.000 0.648 80 V HN 0.380 nan 8.190 nan 0.000 0.447 81 S N -1.108 114.618 115.700 0.043 0.000 2.369 81 S HA -0.326 4.144 4.470 -0.000 0.000 0.225 81 S C 1.528 176.173 174.600 0.075 0.000 1.043 81 S CA 2.280 60.519 58.200 0.064 0.000 1.074 81 S CB -0.639 62.582 63.200 0.034 0.000 0.962 81 S HN 0.798 nan 8.310 nan 0.000 0.433 82 W N 2.528 123.757 121.300 -0.118 0.000 2.350 82 W HA -0.166 4.494 4.660 -0.000 0.000 0.289 82 W C 2.411 178.837 176.519 -0.156 0.000 1.215 82 W CA 1.518 58.776 57.345 -0.144 0.000 1.236 82 W CB -0.403 28.936 29.460 -0.202 0.000 1.130 82 W HN 0.367 nan 8.180 nan 0.000 0.541 83 S N -0.456 115.179 115.700 -0.108 0.000 2.593 83 S HA 0.005 4.475 4.470 -0.000 0.000 0.217 83 S C 1.024 175.495 174.600 -0.215 0.000 0.966 83 S CA 0.530 58.554 58.200 -0.292 0.000 0.914 83 S CB -0.549 62.636 63.200 -0.025 0.000 0.776 83 S HN 0.294 nan 8.310 nan 0.000 0.523 84 N N 1.070 119.688 118.700 -0.137 0.000 2.234 84 N HA 0.327 5.067 4.740 -0.000 0.000 0.227 84 N C -0.626 174.812 175.510 -0.120 0.000 1.151 84 N CA -0.080 52.916 53.050 -0.090 0.000 0.865 84 N CB 0.481 38.973 38.487 0.008 0.000 1.066 84 N HN 0.424 nan 8.380 nan 0.000 0.515 85 L N 1.972 123.068 121.223 -0.211 0.000 2.319 85 L HA 0.038 4.378 4.340 -0.000 0.000 0.280 85 L C 0.903 177.677 176.870 -0.160 0.000 1.099 85 L CA -0.102 54.634 54.840 -0.174 0.000 0.828 85 L CB 0.724 42.644 42.059 -0.232 0.000 1.150 85 L HN 0.069 nan 8.230 nan 0.000 0.442 86 Q N 2.119 121.860 119.800 -0.098 0.000 2.390 86 Q HA -0.341 3.999 4.340 -0.000 0.000 0.453 86 Q C 0.211 176.154 176.000 -0.094 0.000 0.629 86 Q CA 1.839 57.595 55.803 -0.078 0.000 0.939 86 Q CB -0.743 27.955 28.738 -0.066 0.000 2.758 86 Q HN 0.704 nan 8.270 nan 0.000 0.985 87 D N 1.631 121.976 120.400 -0.092 0.000 3.010 87 D HA 0.181 4.821 4.640 -0.000 0.000 0.347 87 D C -0.174 176.050 176.300 -0.127 0.000 1.340 87 D CA 0.049 53.984 54.000 -0.109 0.000 0.858 87 D CB 0.058 40.813 40.800 -0.074 0.000 1.111 87 D HN 0.292 nan 8.370 nan 0.000 0.482 88 Q N -0.011 119.681 119.800 -0.179 0.000 0.736 88 Q HA -0.291 4.049 4.340 -0.000 0.000 0.306 88 Q C 0.060 176.019 176.000 -0.067 0.000 1.069 88 Q CA 0.566 56.264 55.803 -0.174 0.000 0.463 88 Q CB -1.205 27.425 28.738 -0.180 0.000 5.195 88 Q HN 0.528 nan 8.270 nan 0.000 0.371 89 Q N -0.566 119.227 119.800 -0.012 0.000 2.991 89 Q HA 0.328 4.668 4.340 -0.000 0.000 0.255 89 Q C -1.285 174.740 176.000 0.042 0.000 0.683 89 Q CA 0.882 56.692 55.803 0.012 0.000 1.018 89 Q CB -0.029 28.716 28.738 0.012 0.000 1.503 89 Q HN 0.644 nan 8.270 nan 0.000 0.361 90 S N 0.060 115.791 115.700 0.052 0.000 3.682 90 S HA -0.189 4.281 4.470 -0.000 0.000 0.354 90 S C 0.003 174.660 174.600 0.095 0.000 1.034 90 S CA 1.077 59.317 58.200 0.066 0.000 1.084 90 S CB -1.621 61.603 63.200 0.040 0.000 0.903 90 S HN 0.628 nan 8.310 nan 0.000 0.470 91 I N 1.554 122.223 120.570 0.165 0.000 2.321 91 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 91 I C 0.342 176.587 176.117 0.212 0.000 0.998 91 I CA -0.672 60.737 61.300 0.182 0.000 1.227 91 I CB 1.088 39.234 38.000 0.243 0.000 1.368 91 I HN 0.061 nan 8.210 nan 0.000 0.466 92 D N 5.382 125.824 120.400 0.069 0.000 2.417 92 D HA -0.055 4.585 4.640 -0.000 0.000 0.250 92 D C 1.197 177.391 176.300 -0.177 0.000 1.166 92 D CA 0.369 54.376 54.000 0.011 0.000 0.881 92 D CB 1.009 41.801 40.800 -0.013 0.000 1.164 92 D HN 0.599 nan 8.370 nan 0.000 0.467 93 E N 3.398 123.436 120.200 -0.271 0.000 2.147 93 E HA -0.318 4.032 4.350 -0.000 0.000 0.199 93 E C 1.731 178.069 176.600 -0.437 0.000 1.005 93 E CA 0.922 56.873 56.400 -0.749 0.000 0.810 93 E CB 0.130 29.486 29.700 -0.572 0.000 0.736 93 E HN 0.483 nan 8.360 nan 0.000 0.460 94 R N 0.176 120.539 120.500 -0.229 0.000 2.139 94 R HA -0.136 4.204 4.340 -0.000 0.000 0.243 94 R C 2.226 178.442 176.300 -0.140 0.000 1.145 94 R CA 1.474 57.479 56.100 -0.160 0.000 0.976 94 R CB 0.028 30.267 30.300 -0.102 0.000 0.866 94 R HN 0.074 nan 8.270 nan 0.000 0.449 95 R N -0.058 120.357 120.500 -0.141 0.000 2.189 95 R HA -0.034 4.306 4.340 -0.000 0.000 0.218 95 R C 1.456 177.742 176.300 -0.023 0.000 1.074 95 R CA 1.289 57.346 56.100 -0.071 0.000 0.991 95 R CB 0.102 30.359 30.300 -0.072 0.000 0.883 95 R HN 0.300 nan 8.270 nan 0.000 0.457 96 V N -1.719 118.110 119.914 -0.141 0.000 3.039 96 V HA 0.304 4.424 4.120 -0.000 0.000 0.369 96 V C -0.152 175.980 176.094 0.063 0.000 1.344 96 V CA -0.353 61.912 62.300 -0.057 0.000 1.270 96 V CB 0.508 32.157 31.823 -0.290 0.000 1.284 96 V HN -0.151 nan 8.190 nan 0.000 0.518 97 T N 2.121 116.658 114.554 -0.028 0.000 2.786 97 T HA 0.491 4.841 4.350 -0.000 0.000 0.283 97 T C -0.720 173.643 174.700 -0.562 0.000 0.992 97 T CA -0.237 61.717 62.100 -0.245 0.000 0.954 97 T CB 1.429 70.158 68.868 -0.232 0.000 0.934 97 T HN 0.336 nan 8.240 nan 0.000 0.440 98 F N 4.271 123.592 119.950 -1.048 0.000 2.557 98 F HA 0.192 4.719 4.527 -0.000 0.000 0.384 98 F C 0.706 176.227 175.800 -0.465 0.000 1.057 98 F CA -0.778 56.472 58.000 -1.250 0.000 1.169 98 F CB 0.124 38.651 39.000 -0.787 0.000 1.070 98 F HN 0.550 nan 8.300 nan 0.000 0.554 99 L N 5.575 126.308 121.223 -0.818 0.000 2.477 99 L HA 0.300 4.640 4.340 -0.000 0.000 0.220 99 L C 1.474 177.982 176.870 -0.604 0.000 1.106 99 L CA 0.453 54.980 54.840 -0.522 0.000 0.851 99 L CB -1.013 40.862 42.059 -0.307 0.000 0.994 99 L HN 0.989 nan 8.230 nan 0.000 0.462 100 G N 0.114 108.131 108.800 -1.304 0.000 2.466 100 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 100 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 100 G C -0.773 173.810 174.900 -0.527 0.000 1.237 100 G CA -0.596 43.976 45.100 -0.880 0.000 0.954 100 G HN -0.052 nan 8.290 nan 0.000 0.580 101 F N 0.312 120.328 119.950 0.111 0.000 2.620 101 F HA 0.587 5.114 4.527 -0.000 0.000 0.320 101 F C -0.064 175.809 175.800 0.122 0.000 1.069 101 F CA -0.202 57.923 58.000 0.209 0.000 0.953 101 F CB 2.012 41.226 39.000 0.356 0.000 1.322 101 F HN 0.558 nan 8.300 nan 0.000 0.479 102 D N 1.043 121.654 120.400 0.352 0.000 2.339 102 D HA 0.381 5.021 4.640 -0.000 0.000 0.256 102 D C 0.858 177.232 176.300 0.124 0.000 1.214 102 D CA 0.310 54.410 54.000 0.165 0.000 0.877 102 D CB 1.482 42.357 40.800 0.125 0.000 1.111 102 D HN 0.625 nan 8.370 nan 0.000 0.478 103 A N 4.048 126.914 122.820 0.077 0.000 1.948 103 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 103 A C 2.054 179.641 177.584 0.006 0.000 1.177 103 A CA 2.060 54.122 52.037 0.042 0.000 0.636 103 A CB -0.649 18.361 19.000 0.016 0.000 0.815 103 A HN 0.660 nan 8.150 nan 0.000 0.449 104 A N -1.281 121.537 122.820 -0.003 0.000 1.935 104 A HA 0.104 4.424 4.320 -0.000 0.000 0.214 104 A C 2.145 179.708 177.584 -0.034 0.000 1.178 104 A CA 2.077 54.103 52.037 -0.020 0.000 0.640 104 A CB -0.515 18.474 19.000 -0.018 0.000 0.825 104 A HN 0.835 nan 8.150 nan 0.000 0.447 105 T N -4.020 110.517 114.554 -0.027 0.000 3.043 105 T HA 0.312 4.662 4.350 -0.000 0.000 0.272 105 T C 0.334 174.964 174.700 -0.116 0.000 0.990 105 T CA 0.283 62.349 62.100 -0.056 0.000 0.897 105 T CB 0.171 69.028 68.868 -0.019 0.000 1.111 105 T HN 0.395 nan 8.240 nan 0.000 0.529 106 E N 0.542 120.681 120.200 -0.103 0.000 3.306 106 E HA 0.518 4.868 4.350 -0.000 0.000 0.197 106 E C 1.338 177.776 176.600 -0.269 0.000 0.980 106 E CA -0.177 56.075 56.400 -0.245 0.000 1.259 106 E CB 0.782 30.557 29.700 0.125 0.000 1.112 106 E HN 0.456 nan 8.360 nan 0.000 0.458 107 A N 1.088 123.777 122.820 -0.219 0.000 1.930 107 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 107 A C 2.065 179.570 177.584 -0.132 0.000 1.175 107 A CA 0.981 52.952 52.037 -0.110 0.000 0.627 107 A CB -0.153 18.798 19.000 -0.083 0.000 0.815 107 A HN 0.151 nan 8.150 nan 0.000 0.443 108 R N -1.483 118.850 120.500 -0.279 0.000 2.105 108 R HA -0.160 4.180 4.340 -0.000 0.000 0.239 108 R C 1.866 178.139 176.300 -0.044 0.000 1.135 108 R CA 1.686 57.668 56.100 -0.197 0.000 0.967 108 R CB -0.491 29.646 30.300 -0.271 0.000 0.861 108 R HN 0.646 nan 8.270 nan 0.000 0.442 109 Y N 0.486 120.665 120.300 -0.202 0.000 2.206 109 Y HA -0.099 4.451 4.550 -0.000 0.000 0.292 109 Y C 2.169 177.991 175.900 -0.129 0.000 1.123 109 Y CA -0.004 57.867 58.100 -0.381 0.000 1.142 109 Y CB -1.057 36.782 38.460 -1.035 0.000 1.006 109 Y HN -0.021 nan 8.280 nan 0.000 0.518 110 L N 0.554 121.889 121.223 0.187 0.000 2.043 110 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 110 L C 2.387 179.420 176.870 0.271 0.000 1.075 110 L CA 2.275 57.317 54.840 0.338 0.000 0.752 110 L CB -1.247 40.982 42.059 0.284 0.000 0.891 110 L HN 0.226 nan 8.230 nan 0.000 0.432 111 G N -1.907 107.009 108.800 0.194 0.000 2.442 111 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.219 111 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.219 111 G C 1.549 176.611 174.900 0.270 0.000 1.141 111 G CA 1.046 46.262 45.100 0.193 0.000 0.763 111 G HN 0.518 nan 8.290 nan 0.000 0.554 112 Y N 0.890 121.274 120.300 0.140 0.000 2.263 112 Y HA 0.013 4.563 4.550 -0.000 0.000 0.292 112 Y C 2.857 178.889 175.900 0.220 0.000 1.130 112 Y CA 0.739 58.936 58.100 0.162 0.000 1.179 112 Y CB -0.226 38.302 38.460 0.112 0.000 0.998 112 Y HN 0.042 nan 8.280 nan 0.000 0.532 113 V N 0.543 120.605 119.914 0.247 0.000 2.287 113 V HA -0.356 3.764 4.120 -0.000 0.000 0.248 113 V C 2.369 178.472 176.094 0.016 0.000 1.053 113 V CA 2.420 64.784 62.300 0.105 0.000 1.027 113 V CB -0.541 31.413 31.823 0.218 0.000 0.646 113 V HN 0.320 nan 8.190 nan 0.000 0.447 114 R N -1.150 119.436 120.500 0.143 0.000 2.096 114 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 114 R C 2.210 178.577 176.300 0.112 0.000 1.127 114 R CA 1.844 58.044 56.100 0.166 0.000 0.968 114 R CB -0.495 29.937 30.300 0.221 0.000 0.861 114 R HN 0.544 nan 8.270 nan 0.000 0.440 115 F N 1.023 120.953 119.950 -0.033 0.000 2.102 115 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 115 F C 2.135 177.836 175.800 -0.165 0.000 1.105 115 F CA 1.439 59.388 58.000 -0.085 0.000 1.239 115 F CB 0.018 38.969 39.000 -0.080 0.000 0.991 115 F HN -0.110 nan 8.300 nan 0.000 0.474 116 M N -0.279 119.222 119.600 -0.166 0.000 2.175 116 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 116 M C 2.132 178.291 176.300 -0.234 0.000 1.063 116 M CA 1.116 56.260 55.300 -0.260 0.000 1.119 116 M CB -1.246 31.204 32.600 -0.251 0.000 1.377 116 M HN 0.096 nan 8.290 nan 0.000 0.415 117 V N 0.628 120.448 119.914 -0.156 0.000 2.331 117 V HA -0.161 3.959 4.120 -0.000 0.000 0.242 117 V C 2.022 178.059 176.094 -0.096 0.000 1.034 117 V CA 1.402 63.644 62.300 -0.098 0.000 1.027 117 V CB -0.678 31.160 31.823 0.025 0.000 0.667 117 V HN 0.387 nan 8.190 nan 0.000 0.457 118 N N -0.109 118.546 118.700 -0.075 0.000 2.333 118 N HA -0.021 4.719 4.740 -0.000 0.000 0.178 118 N C 1.557 176.973 175.510 -0.157 0.000 1.018 118 N CA 1.001 54.012 53.050 -0.065 0.000 0.882 118 N CB 0.252 38.739 38.487 0.000 0.000 0.984 118 N HN 0.354 nan 8.380 nan 0.000 0.434 119 V N 1.252 120.976 119.914 -0.315 0.000 2.521 119 V HA 0.036 4.156 4.120 -0.000 0.000 0.239 119 V C 1.830 177.664 176.094 -0.434 0.000 1.053 119 V CA 0.911 62.947 62.300 -0.440 0.000 1.073 119 V CB -0.117 31.229 31.823 -0.795 0.000 0.746 119 V HN 0.080 nan 8.190 nan 0.000 0.476 120 E N 0.660 120.549 120.200 -0.519 0.000 2.285 120 E HA 0.061 4.411 4.350 -0.000 0.000 0.194 120 E C 1.799 178.249 176.600 -0.251 0.000 0.997 120 E CA 0.979 57.170 56.400 -0.349 0.000 0.845 120 E CB -0.131 29.383 29.700 -0.311 0.000 0.782 120 E HN 0.682 nan 8.360 nan 0.000 0.491 121 G N 2.015 110.671 108.800 -0.241 0.000 2.132 121 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.234 121 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.234 121 G C 0.271 175.021 174.900 -0.251 0.000 0.989 121 G CA 0.367 45.346 45.100 -0.201 0.000 0.676 121 G HN 0.239 nan 8.290 nan 0.000 0.522 122 R N -0.826 119.495 120.500 -0.299 0.000 2.459 122 R HA 0.499 4.839 4.340 -0.000 0.000 0.281 122 R C 0.855 176.893 176.300 -0.436 0.000 1.050 122 R CA -0.546 55.276 56.100 -0.464 0.000 1.055 122 R CB 0.099 30.083 30.300 -0.526 0.000 1.045 122 R HN 0.549 nan 8.270 nan 0.000 0.495 123 Y N 0.172 120.207 120.300 -0.442 0.000 3.491 123 Y HA -0.287 4.263 4.550 -0.000 0.000 0.215 123 Y C 1.525 177.212 175.900 -0.356 0.000 1.219 123 Y CA 1.186 58.893 58.100 -0.656 0.000 1.485 123 Y CB -2.560 35.099 38.460 -1.336 0.000 1.450 123 Y HN 0.811 nan 8.280 nan 0.000 0.603 124 T N -5.256 109.197 114.554 -0.167 0.000 2.962 124 T HA -0.168 4.182 4.350 -0.000 0.000 0.270 124 T C 1.353 176.142 174.700 0.148 0.000 1.088 124 T CA 1.739 63.821 62.100 -0.030 0.000 1.127 124 T CB -0.152 68.651 68.868 -0.108 0.000 0.883 124 T HN 0.553 nan 8.240 nan 0.000 0.493 125 H N 0.155 119.326 119.070 0.168 0.000 2.546 125 H HA 0.293 4.849 4.556 -0.000 0.000 0.277 125 H C 0.175 175.711 175.328 0.348 0.000 1.004 125 H CA -1.036 55.147 56.048 0.225 0.000 1.231 125 H CB -0.611 29.279 29.762 0.212 0.000 1.382 125 H HN 0.342 nan 8.280 nan 0.000 0.580 126 F N 1.894 121.988 119.950 0.242 0.000 2.572 126 F HA -0.014 4.513 4.527 -0.000 0.000 0.370 126 F C 1.168 177.067 175.800 0.165 0.000 1.103 126 F CA -0.790 57.334 58.000 0.208 0.000 1.286 126 F CB 0.184 39.380 39.000 0.327 0.000 1.105 126 F HN -0.017 nan 8.300 nan 0.000 0.583 127 D N 2.826 123.323 120.400 0.162 0.000 2.346 127 D HA 0.188 4.828 4.640 -0.000 0.000 0.260 127 D C 0.654 176.872 176.300 -0.136 0.000 1.252 127 D CA 0.075 54.074 54.000 -0.001 0.000 0.895 127 D CB 1.054 41.806 40.800 -0.080 0.000 1.097 127 D HN 0.603 nan 8.370 nan 0.000 0.489 128 A N 3.415 126.011 122.820 -0.374 0.000 2.235 128 A HA 0.416 4.736 4.320 -0.000 0.000 0.208 128 A C 1.368 178.568 177.584 -0.640 0.000 1.172 128 A CA 0.813 52.206 52.037 -1.074 0.000 0.786 128 A CB -0.699 17.712 19.000 -0.982 0.000 0.804 128 A HN 0.943 nan 8.150 nan 0.000 0.479 129 G N -0.872 107.726 108.800 -0.335 0.000 2.598 129 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 129 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 129 G C 0.761 175.549 174.900 -0.188 0.000 1.302 129 G CA 0.837 45.807 45.100 -0.216 0.000 0.903 129 G HN 1.358 nan 8.290 nan 0.000 0.575 130 T N -4.144 110.320 114.554 -0.149 0.000 3.069 130 T HA 0.405 4.755 4.350 -0.000 0.000 0.252 130 T C 1.040 175.531 174.700 -0.348 0.000 1.053 130 T CA 1.438 63.409 62.100 -0.216 0.000 0.964 130 T CB 0.097 68.840 68.868 -0.209 0.000 1.005 130 T HN 0.816 nan 8.240 nan 0.000 0.532 131 H N 0.239 119.251 119.070 -0.096 0.000 2.777 131 H HA 0.488 5.044 4.556 -0.000 0.000 0.244 131 H C 1.144 176.439 175.328 -0.055 0.000 1.185 131 H CA -0.295 55.719 56.048 -0.056 0.000 0.945 131 H CB 0.429 30.173 29.762 -0.031 0.000 1.994 131 H HN 0.429 nan 8.280 nan 0.000 0.638 132 G N 0.901 109.662 108.800 -0.066 0.000 2.372 132 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.290 132 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.290 132 G C 0.129 175.046 174.900 0.028 0.000 0.965 132 G CA 0.642 45.664 45.100 -0.130 0.000 1.263 132 G HN 0.564 nan 8.290 nan 0.000 0.498 133 F N -2.738 117.239 119.950 0.045 0.000 3.006 133 F HA -0.213 4.314 4.527 -0.000 0.000 0.289 133 F C 1.061 176.867 175.800 0.011 0.000 0.772 133 F CA 0.766 58.755 58.000 -0.018 0.000 1.162 133 F CB -1.952 37.080 39.000 0.053 0.000 1.382 133 F HN 0.678 nan 8.300 nan 0.000 0.406 134 N N 1.346 120.145 118.700 0.165 0.000 2.415 134 N HA 0.542 5.282 4.740 -0.000 0.000 0.250 134 N C 0.786 176.314 175.510 0.031 0.000 1.127 134 N CA 0.608 53.725 53.050 0.112 0.000 0.945 134 N CB 1.152 39.677 38.487 0.062 0.000 1.196 134 N HN 0.245 nan 8.380 nan 0.000 0.499 135 A N 3.254 126.083 122.820 0.016 0.000 2.168 135 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 135 A C 0.917 178.477 177.584 -0.039 0.000 1.152 135 A CA 0.740 52.750 52.037 -0.045 0.000 0.716 135 A CB -0.448 18.494 19.000 -0.097 0.000 0.794 135 A HN 0.882 nan 8.150 nan 0.000 0.465 136 Q N -1.877 117.905 119.800 -0.029 0.000 2.362 136 Q HA -0.191 4.149 4.340 -0.000 0.000 0.220 136 Q C 0.221 176.205 176.000 -0.027 0.000 0.713 136 Q CA 1.217 56.990 55.803 -0.049 0.000 1.345 136 Q CB -2.541 26.145 28.738 -0.088 0.000 1.570 136 Q HN 0.699 nan 8.270 nan 0.000 0.701 137 T N -1.178 113.369 114.554 -0.011 0.000 2.889 137 T HA 0.516 4.866 4.350 -0.000 0.000 0.315 137 T C -2.974 171.739 174.700 0.022 0.000 1.291 137 T CA -1.751 60.348 62.100 -0.002 0.000 1.028 137 T CB 2.097 70.952 68.868 -0.020 0.000 1.235 137 T HN -0.229 nan 8.240 nan 0.000 0.491 138 P HA 0.259 nan 4.420 nan 0.000 0.267 138 P C 0.226 177.561 177.300 0.057 0.000 1.209 138 P CA -0.221 62.943 63.100 0.106 0.000 0.763 138 P CB 0.321 32.087 31.700 0.110 0.000 0.816 139 M N 0.910 120.566 119.600 0.094 0.000 2.304 139 M HA 0.064 4.544 4.480 -0.000 0.000 0.281 139 M C 1.618 177.841 176.300 -0.127 0.000 1.014 139 M CA 0.242 55.390 55.300 -0.253 0.000 1.054 139 M CB -0.727 31.460 32.600 -0.688 0.000 1.551 139 M HN 0.511 nan 8.290 nan 0.000 0.548 140 W N 2.676 124.094 121.300 0.197 0.000 2.317 140 W HA -0.233 4.427 4.660 -0.000 0.000 0.318 140 W C 1.444 178.070 176.519 0.179 0.000 1.227 140 W CA 2.058 59.603 57.345 0.334 0.000 1.269 140 W CB -0.191 29.485 29.460 0.360 0.000 1.155 140 W HN 0.329 nan 8.180 nan 0.000 0.484 141 E N 0.177 120.532 120.200 0.257 0.000 2.058 141 E HA -0.299 4.051 4.350 -0.000 0.000 0.194 141 E C 2.001 178.591 176.600 -0.017 0.000 0.997 141 E CA 1.824 58.291 56.400 0.111 0.000 0.801 141 E CB -0.330 29.460 29.700 0.150 0.000 0.746 141 E HN -0.030 nan 8.360 nan 0.000 0.450 142 K N 0.696 121.060 120.400 -0.060 0.000 2.001 142 K HA -0.219 4.101 4.320 -0.000 0.000 0.214 142 K C 1.858 178.434 176.600 -0.041 0.000 1.050 142 K CA 1.644 57.874 56.287 -0.095 0.000 0.934 142 K CB -0.712 31.667 32.500 -0.202 0.000 0.718 142 K HN 0.121 nan 8.250 nan 0.000 0.443 143 Y N 1.398 121.660 120.300 -0.064 0.000 2.193 143 Y HA -0.205 4.345 4.550 -0.000 0.000 0.285 143 Y C 2.352 178.140 175.900 -0.187 0.000 1.166 143 Y CA 1.318 59.351 58.100 -0.112 0.000 1.181 143 Y CB -0.733 37.660 38.460 -0.113 0.000 0.976 143 Y HN 0.222 nan 8.280 nan 0.000 0.520 144 Q N 0.221 119.950 119.800 -0.117 0.000 2.096 144 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 144 Q C 2.340 178.322 176.000 -0.031 0.000 0.982 144 Q CA 1.477 57.196 55.803 -0.140 0.000 0.850 144 Q CB -0.518 28.122 28.738 -0.163 0.000 0.901 144 Q HN 0.508 nan 8.270 nan 0.000 0.422 145 R N -0.302 120.190 120.500 -0.013 0.000 2.092 145 R HA 0.014 4.354 4.340 -0.000 0.000 0.231 145 R C 2.443 178.747 176.300 0.007 0.000 1.119 145 R CA 1.269 57.372 56.100 0.005 0.000 0.970 145 R CB -0.248 30.055 30.300 0.005 0.000 0.864 145 R HN 0.284 nan 8.270 nan 0.000 0.440 146 M N 0.466 120.068 119.600 0.002 0.000 2.132 146 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 146 M C 2.231 178.518 176.300 -0.022 0.000 1.065 146 M CA 1.593 56.875 55.300 -0.031 0.000 1.122 146 M CB -0.292 32.270 32.600 -0.062 0.000 1.365 146 M HN 0.119 nan 8.290 nan 0.000 0.411 147 L N 0.073 121.295 121.223 -0.002 0.000 2.079 147 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 147 L C 2.248 179.183 176.870 0.109 0.000 1.081 147 L CA 1.176 56.053 54.840 0.062 0.000 0.752 147 L CB -0.834 41.290 42.059 0.109 0.000 0.896 147 L HN 0.390 nan 8.230 nan 0.000 0.433 148 N N -0.177 118.574 118.700 0.086 0.000 2.166 148 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 148 N C 1.624 177.173 175.510 0.065 0.000 1.019 148 N CA 1.228 54.329 53.050 0.086 0.000 0.856 148 N CB 0.024 38.542 38.487 0.053 0.000 0.993 148 N HN 0.058 nan 8.380 nan 0.000 0.426 149 V N -0.779 119.164 119.914 0.048 0.000 2.379 149 V HA -0.118 4.002 4.120 -0.000 0.000 0.245 149 V C 1.916 178.044 176.094 0.056 0.000 1.044 149 V CA 1.472 63.795 62.300 0.040 0.000 1.036 149 V CB -0.932 30.906 31.823 0.025 0.000 0.664 149 V HN 0.445 nan 8.190 nan 0.000 0.453 150 W N 1.197 122.389 121.300 -0.180 0.000 2.333 150 W HA -0.200 4.460 4.660 -0.000 0.000 0.316 150 W C 2.585 178.976 176.519 -0.213 0.000 1.215 150 W CA 1.993 59.179 57.345 -0.265 0.000 1.278 150 W CB -0.614 28.589 29.460 -0.428 0.000 1.154 150 W HN 0.318 nan 8.180 nan 0.000 0.486 151 H N -0.399 118.558 119.070 -0.188 0.000 2.559 151 H HA 0.147 4.703 4.556 -0.000 0.000 0.273 151 H C 1.968 177.170 175.328 -0.209 0.000 1.000 151 H CA 1.316 57.152 56.048 -0.353 0.000 1.195 151 H CB -0.766 28.861 29.762 -0.225 0.000 1.368 151 H HN 0.279 nan 8.280 nan 0.000 0.592 152 A N 0.165 122.970 122.820 -0.025 0.000 2.178 152 A HA 0.045 4.365 4.320 -0.000 0.000 0.211 152 A C 1.226 178.787 177.584 -0.039 0.000 1.157 152 A CA -0.218 51.807 52.037 -0.020 0.000 0.780 152 A CB -0.159 18.843 19.000 0.003 0.000 0.828 152 A HN 0.259 nan 8.150 nan 0.000 0.476 153 C N 1.812 121.072 119.300 -0.068 0.000 2.648 153 C HA 0.246 4.706 4.460 -0.000 0.000 0.419 153 C C -0.441 174.512 174.990 -0.063 0.000 1.352 153 C CA -0.449 58.537 59.018 -0.054 0.000 1.816 153 C CB 0.347 28.057 27.740 -0.050 0.000 2.598 153 C HN 0.501 nan 8.230 nan 0.000 0.598 154 P HA -0.050 nan 4.420 nan 0.000 0.237 154 P C 0.215 177.508 177.300 -0.011 0.000 1.178 154 P CA 0.942 64.029 63.100 -0.021 0.000 0.766 154 P CB 0.364 32.060 31.700 -0.006 0.000 0.876 155 R N -0.006 120.491 120.500 -0.005 0.000 2.673 155 R HA 0.293 4.633 4.340 -0.000 0.000 0.281 155 R C 0.516 176.807 176.300 -0.015 0.000 0.991 155 R CA -0.415 55.703 56.100 0.029 0.000 0.896 155 R CB 1.375 31.722 30.300 0.079 0.000 1.201 155 R HN -0.260 nan 8.270 nan 0.000 0.457 156 Q N 1.338 121.123 119.800 -0.025 0.000 2.396 156 Q HA 0.139 4.479 4.340 -0.000 0.000 0.209 156 Q C -0.614 175.289 176.000 -0.162 0.000 0.906 156 Q CA 0.604 56.276 55.803 -0.218 0.000 0.927 156 Q CB 0.635 29.001 28.738 -0.620 0.000 1.069 156 Q HN 0.465 nan 8.270 nan 0.000 0.523 157 Y N -0.979 119.355 120.300 0.055 0.000 2.587 157 Y HA 0.270 4.820 4.550 -0.000 0.000 0.337 157 Y C -0.018 175.809 175.900 -0.122 0.000 1.065 157 Y CA -1.255 56.784 58.100 -0.101 0.000 1.126 157 Y CB 1.120 39.423 38.460 -0.263 0.000 1.279 157 Y HN 0.093 nan 8.280 nan 0.000 0.489 158 H N 0.097 119.290 119.070 0.205 0.000 2.677 158 H HA -0.171 4.385 4.556 -0.000 0.000 0.321 158 H C -0.863 174.513 175.328 0.079 0.000 1.171 158 H CA 0.196 56.312 56.048 0.114 0.000 1.139 158 H CB -1.771 28.053 29.762 0.104 0.000 1.515 158 H HN 0.481 nan 8.280 nan 0.000 0.423 159 L N 0.691 121.978 121.223 0.107 0.000 2.453 159 L HA 0.161 4.501 4.340 -0.000 0.000 0.261 159 L C 1.393 178.302 176.870 0.065 0.000 1.179 159 L CA 0.022 54.907 54.840 0.075 0.000 0.813 159 L CB 0.767 42.852 42.059 0.043 0.000 1.110 159 L HN 0.426 nan 8.230 nan 0.000 0.466 160 S N 0.789 116.519 115.700 0.051 0.000 2.669 160 S HA 0.396 4.866 4.470 -0.000 0.000 0.270 160 S C 0.959 175.578 174.600 0.032 0.000 1.225 160 S CA -0.217 58.005 58.200 0.037 0.000 0.991 160 S CB 1.567 64.785 63.200 0.030 0.000 0.987 160 S HN 0.682 nan 8.310 nan 0.000 0.552 161 A N 1.739 124.574 122.820 0.025 0.000 1.940 161 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 161 A C 1.904 179.505 177.584 0.028 0.000 1.176 161 A CA 1.936 53.991 52.037 0.030 0.000 0.631 161 A CB -1.547 17.464 19.000 0.018 0.000 0.814 161 A HN 0.946 nan 8.150 nan 0.000 0.446 162 N N -0.257 118.456 118.700 0.021 0.000 2.106 162 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 162 N C 1.720 177.241 175.510 0.017 0.000 1.029 162 N CA 1.406 54.467 53.050 0.017 0.000 0.848 162 N CB -0.252 38.244 38.487 0.014 0.000 1.007 162 N HN 0.618 nan 8.380 nan 0.000 0.423 163 E N 0.855 121.067 120.200 0.020 0.000 2.049 163 E HA -0.188 4.162 4.350 -0.000 0.000 0.198 163 E C 1.957 178.564 176.600 0.012 0.000 1.007 163 E CA 1.010 57.423 56.400 0.022 0.000 0.809 163 E CB -0.201 29.519 29.700 0.032 0.000 0.749 163 E HN 0.371 nan 8.360 nan 0.000 0.450 164 I N 1.557 122.135 120.570 0.013 0.000 2.151 164 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 164 I C 2.160 178.270 176.117 -0.012 0.000 1.080 164 I CA 0.903 62.200 61.300 -0.005 0.000 1.339 164 I CB -0.375 37.646 38.000 0.035 0.000 1.039 164 I HN 0.128 nan 8.210 nan 0.000 0.409 165 N N 0.538 119.242 118.700 0.008 0.000 2.120 165 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 165 N C 1.874 177.381 175.510 -0.004 0.000 1.024 165 N CA 1.249 54.303 53.050 0.005 0.000 0.852 165 N CB -0.254 38.242 38.487 0.016 0.000 1.003 165 N HN 0.487 nan 8.380 nan 0.000 0.424 166 Q N 0.297 120.096 119.800 -0.002 0.000 2.124 166 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 166 Q C 2.114 178.106 176.000 -0.013 0.000 0.977 166 Q CA 0.936 56.738 55.803 -0.002 0.000 0.850 166 Q CB -0.027 28.714 28.738 0.005 0.000 0.901 166 Q HN 0.408 nan 8.270 nan 0.000 0.429 167 I N 1.030 121.583 120.570 -0.028 0.000 2.133 167 I HA -0.268 3.902 4.170 -0.000 0.000 0.238 167 I C 2.433 178.506 176.117 -0.074 0.000 1.074 167 I CA 1.075 62.341 61.300 -0.057 0.000 1.342 167 I CB -0.501 37.436 38.000 -0.106 0.000 1.053 167 I HN 0.273 nan 8.210 nan 0.000 0.404 168 I N -0.854 119.667 120.570 -0.081 0.000 2.454 168 I HA -0.214 3.956 4.170 -0.000 0.000 0.254 168 I C 1.479 177.581 176.117 -0.026 0.000 1.156 168 I CA 1.740 63.003 61.300 -0.061 0.000 1.433 168 I CB -0.692 37.275 38.000 -0.054 0.000 1.082 168 I HN 0.275 nan 8.210 nan 0.000 0.432 169 N N 1.974 120.662 118.700 -0.020 0.000 2.398 169 N HA 0.235 4.975 4.740 -0.000 0.000 0.188 169 N C 0.922 176.427 175.510 -0.008 0.000 1.122 169 N CA 0.575 53.619 53.050 -0.010 0.000 0.866 169 N CB 0.205 38.689 38.487 -0.005 0.000 0.970 169 N HN 0.512 nan 8.380 nan 0.000 0.462 170 A N 0.000 122.813 122.820 -0.011 0.000 2.254 170 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 170 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 170 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486