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_D 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 0.000 175.990 176.000 -0.017 0.000 1.003 3 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 3 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 4 E N 1.704 121.886 120.200 -0.030 0.000 2.283 4 E HA 0.346 4.696 4.350 0.000 0.000 0.278 4 E C -0.805 175.779 176.600 -0.027 0.000 1.027 4 E CA -0.105 56.279 56.400 -0.026 0.000 0.843 4 E CB 1.412 31.094 29.700 -0.030 0.000 1.062 4 E HN 0.483 nan 8.360 nan 0.000 0.401 5 S N 2.130 117.823 115.700 -0.010 0.000 2.580 5 S HA -0.002 4.468 4.470 0.000 0.000 0.274 5 S C 1.422 176.022 174.600 -0.001 0.000 1.329 5 S CA 0.138 58.340 58.200 0.004 0.000 1.036 5 S CB 1.050 64.258 63.200 0.015 0.000 0.919 5 S HN 0.705 nan 8.310 nan 0.000 0.515 6 T N 3.259 117.821 114.554 0.013 0.000 2.849 6 T HA -0.181 4.169 4.350 0.000 0.000 0.270 6 T C 1.759 176.472 174.700 0.022 0.000 1.066 6 T CA 1.575 63.685 62.100 0.017 0.000 1.130 6 T CB -0.460 68.441 68.868 0.055 0.000 0.864 6 T HN 0.682 nan 8.240 nan 0.000 0.481 7 M N 0.849 120.465 119.600 0.027 0.000 2.358 7 M HA 0.001 4.481 4.480 0.000 0.000 0.264 7 M C 1.893 178.202 176.300 0.015 0.000 1.064 7 M CA 1.441 56.756 55.300 0.026 0.000 1.093 7 M CB -0.312 32.306 32.600 0.029 0.000 1.401 7 M HN 0.366 nan 8.290 nan 0.000 0.440 8 E N 0.461 120.665 120.200 0.007 0.000 2.463 8 E HA 0.090 4.440 4.350 0.000 0.000 0.193 8 E C 0.382 176.979 176.600 -0.006 0.000 1.041 8 E CA -0.316 56.084 56.400 0.000 0.000 0.879 8 E CB 0.033 29.732 29.700 -0.003 0.000 0.997 8 E HN 0.531 nan 8.360 nan 0.000 0.478 9 M N 0.591 120.188 119.600 -0.006 0.000 2.245 9 M HA 0.141 4.621 4.480 0.000 0.000 0.330 9 M C 0.578 176.874 176.300 -0.008 0.000 1.098 9 M CA -0.125 55.168 55.300 -0.011 0.000 1.172 9 M CB 0.315 32.909 32.600 -0.011 0.000 1.467 9 M HN -0.195 nan 8.290 nan 0.000 0.454 10 T N -0.572 113.975 114.554 -0.012 0.000 2.849 10 T HA 0.239 4.589 4.350 0.000 0.000 0.284 10 T C 0.825 175.520 174.700 -0.008 0.000 1.004 10 T CA -0.567 61.527 62.100 -0.010 0.000 1.021 10 T CB 0.578 69.438 68.868 -0.013 0.000 1.013 10 T HN 0.767 nan 8.240 nan 0.000 0.527 11 N N 0.858 119.553 118.700 -0.007 0.000 2.149 11 N HA -0.067 4.673 4.740 0.000 0.000 0.188 11 N C 2.200 177.705 175.510 -0.009 0.000 1.019 11 N CA 1.518 54.564 53.050 -0.007 0.000 0.857 11 N CB -1.043 37.440 38.487 -0.007 0.000 0.997 11 N HN 0.832 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 -0.213 4.107 4.320 0.000 0.000 0.218 12 A C 2.143 179.717 177.584 -0.017 0.000 1.181 12 A CA 1.513 53.541 52.037 -0.014 0.000 0.627 12 A CB -0.642 18.349 19.000 -0.016 0.000 0.818 12 A HN 0.370 nan 8.150 nan 0.000 0.445 13 Q N -0.873 118.916 119.800 -0.018 0.000 2.124 13 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 13 Q C 2.377 178.371 176.000 -0.011 0.000 0.977 13 Q CA 1.230 57.020 55.803 -0.021 0.000 0.850 13 Q CB -0.173 28.551 28.738 -0.024 0.000 0.901 13 Q HN 0.532 nan 8.270 nan 0.000 0.429 14 R N 0.319 120.819 120.500 -0.001 0.000 2.083 14 R HA -0.159 4.181 4.340 0.000 0.000 0.237 14 R C 2.303 178.610 176.300 0.012 0.000 1.137 14 R CA 1.025 57.133 56.100 0.012 0.000 0.951 14 R CB -0.715 29.589 30.300 0.006 0.000 0.851 14 R HN 0.232 nan 8.270 nan 0.000 0.434 15 L N 1.287 122.509 121.223 -0.001 0.000 2.046 15 L HA -0.106 4.234 4.340 0.000 0.000 0.208 15 L C 2.233 179.094 176.870 -0.015 0.000 1.077 15 L CA 1.465 56.302 54.840 -0.004 0.000 0.747 15 L CB -0.407 41.647 42.059 -0.009 0.000 0.896 15 L HN 0.075 nan 8.230 nan 0.000 0.432 16 I N -1.101 119.454 120.570 -0.026 0.000 2.151 16 I HA -0.372 3.799 4.170 0.000 0.000 0.243 16 I C 2.387 178.461 176.117 -0.072 0.000 1.080 16 I CA 1.596 62.868 61.300 -0.047 0.000 1.339 16 I CB -0.347 37.623 38.000 -0.049 0.000 1.039 16 I HN 0.271 nan 8.210 nan 0.000 0.409 17 L N -0.373 120.819 121.223 -0.053 0.000 2.027 17 L HA -0.222 4.118 4.340 0.000 0.000 0.206 17 L C 2.772 179.618 176.870 -0.040 0.000 1.074 17 L CA 1.506 56.297 54.840 -0.083 0.000 0.745 17 L CB -0.582 41.499 42.059 0.037 0.000 0.898 17 L HN 0.256 nan 8.230 nan 0.000 0.433 18 S N 0.230 115.973 115.700 0.071 0.000 2.365 18 S HA -0.229 4.241 4.470 0.000 0.000 0.225 18 S C 1.882 176.512 174.600 0.050 0.000 1.039 18 S CA 1.906 60.177 58.200 0.117 0.000 1.033 18 S CB -0.284 62.958 63.200 0.069 0.000 0.887 18 S HN 0.436 nan 8.310 nan 0.000 0.447 19 N N 1.273 119.964 118.700 -0.014 0.000 2.104 19 N HA -0.097 4.644 4.740 0.000 0.000 0.190 19 N C 1.952 177.408 175.510 -0.091 0.000 1.024 19 N CA 1.473 54.498 53.050 -0.041 0.000 0.853 19 N CB -0.635 37.824 38.487 -0.046 0.000 1.008 19 N HN 0.646 nan 8.380 nan 0.000 0.424 20 Q N -0.558 119.131 119.800 -0.183 0.000 2.084 20 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 20 Q C 1.636 177.433 176.000 -0.338 0.000 0.978 20 Q CA 1.212 56.834 55.803 -0.301 0.000 0.844 20 Q CB -0.250 28.230 28.738 -0.431 0.000 0.898 20 Q HN 0.474 nan 8.270 nan 0.000 0.426 21 Y N 1.080 121.332 120.300 -0.079 0.000 2.224 21 Y HA -0.158 4.392 4.550 0.000 0.000 0.289 21 Y C 2.115 177.971 175.900 -0.073 0.000 1.146 21 Y CA 0.906 58.956 58.100 -0.084 0.000 1.182 21 Y CB -0.154 38.323 38.460 0.027 0.000 0.983 21 Y HN 0.004 nan 8.280 nan 0.000 0.524 22 K N -0.403 120.043 120.400 0.078 0.000 2.026 22 K HA -0.192 4.128 4.320 0.000 0.000 0.208 22 K C 2.092 178.683 176.600 -0.015 0.000 1.048 22 K CA 1.820 58.132 56.287 0.041 0.000 0.929 22 K CB -0.304 32.212 32.500 0.026 0.000 0.713 22 K HN 0.310 nan 8.250 nan 0.000 0.439 23 M N 0.090 119.650 119.600 -0.068 0.000 2.117 23 M HA -0.152 4.329 4.480 0.000 0.000 0.262 23 M C 2.256 178.480 176.300 -0.126 0.000 1.065 23 M CA 1.642 56.891 55.300 -0.086 0.000 1.114 23 M CB -0.276 32.263 32.600 -0.102 0.000 1.361 23 M HN 0.171 nan 8.290 nan 0.000 0.408 24 M N -0.789 118.662 119.600 -0.248 0.000 2.159 24 M HA -0.145 4.335 4.480 0.000 0.000 0.263 24 M C 2.032 178.172 176.300 -0.267 0.000 1.063 24 M CA 1.505 56.537 55.300 -0.446 0.000 1.110 24 M CB -0.665 31.331 32.600 -1.007 0.000 1.374 24 M HN 0.229 nan 8.290 nan 0.000 0.411 25 T N 0.746 115.265 114.554 -0.058 0.000 2.746 25 T HA -0.122 4.228 4.350 0.000 0.000 0.267 25 T C 1.744 176.502 174.700 0.097 0.000 1.039 25 T CA 1.418 63.626 62.100 0.180 0.000 1.142 25 T CB -0.198 68.783 68.868 0.188 0.000 0.866 25 T HN 0.382 nan 8.240 nan 0.000 0.444 26 M N 0.386 120.006 119.600 0.034 0.000 2.132 26 M HA 0.050 4.530 4.480 0.000 0.000 0.263 26 M C 2.117 178.432 176.300 0.025 0.000 1.065 26 M CA 1.488 56.803 55.300 0.026 0.000 1.122 26 M CB -0.519 32.084 32.600 0.006 0.000 1.365 26 M HN 0.156 nan 8.290 nan 0.000 0.411 27 L N -0.863 120.364 121.223 0.007 0.000 2.179 27 L HA -0.070 4.270 4.340 0.000 0.000 0.208 27 L C 0.555 177.457 176.870 0.053 0.000 1.096 27 L CA 0.589 55.437 54.840 0.013 0.000 0.779 27 L CB -0.102 41.946 42.059 -0.018 0.000 0.922 27 L HN 0.209 nan 8.230 nan 0.000 0.443 28 D N -1.057 119.407 120.400 0.107 0.000 2.772 28 D HA 0.134 4.774 4.640 0.000 0.000 0.326 28 D C -1.775 174.653 176.300 0.213 0.000 1.207 28 D CA -1.684 52.422 54.000 0.176 0.000 0.777 28 D CB 0.702 41.666 40.800 0.274 0.000 1.169 28 D HN -0.125 nan 8.370 nan 0.000 0.506 29 P HA -0.113 nan 4.420 nan 0.000 0.221 29 P C 1.268 178.611 177.300 0.072 0.000 1.145 29 P CA 0.664 63.829 63.100 0.108 0.000 0.795 29 P CB 0.248 31.989 31.700 0.068 0.000 0.775 30 A N 0.214 123.068 122.820 0.057 0.000 2.019 30 A HA -0.135 4.185 4.320 0.000 0.000 0.219 30 A C 1.805 179.375 177.584 -0.024 0.000 1.164 30 A CA 1.295 53.343 52.037 0.018 0.000 0.644 30 A CB -0.926 18.086 19.000 0.019 0.000 0.805 30 A HN 0.167 nan 8.150 nan 0.000 0.449 31 N N -0.332 118.342 118.700 -0.044 0.000 2.321 31 N HA 0.311 5.051 4.740 0.000 0.000 0.242 31 N C 1.191 176.457 175.510 -0.406 0.000 1.141 31 N CA 0.686 53.578 53.050 -0.263 0.000 0.864 31 N CB 0.493 38.739 38.487 -0.401 0.000 1.100 31 N HN 0.427 nan 8.380 nan 0.000 0.510 32 A N 0.859 123.623 122.820 -0.094 0.000 1.972 32 A HA -0.134 4.186 4.320 0.000 0.000 0.219 32 A C 2.020 179.575 177.584 -0.049 0.000 1.169 32 A CA 1.119 53.171 52.037 0.026 0.000 0.635 32 A CB -0.004 19.037 19.000 0.069 0.000 0.810 32 A HN 0.147 nan 8.150 nan 0.000 0.446 33 E N -0.402 119.738 120.200 -0.100 0.000 2.106 33 E HA -0.187 4.164 4.350 0.000 0.000 0.192 33 E C 2.151 178.672 176.600 -0.132 0.000 0.984 33 E CA 1.091 57.440 56.400 -0.086 0.000 0.806 33 E CB -0.313 29.343 29.700 -0.073 0.000 0.750 33 E HN 0.703 nan 8.360 nan 0.000 0.458 34 R N 0.051 120.403 120.500 -0.246 0.000 2.080 34 R HA -0.180 4.160 4.340 0.000 0.000 0.236 34 R C 2.209 178.369 176.300 -0.233 0.000 1.137 34 R CA 1.531 57.455 56.100 -0.292 0.000 0.943 34 R CB -0.191 29.833 30.300 -0.460 0.000 0.846 34 R HN 0.143 nan 8.270 nan 0.000 0.431 35 Y N -0.273 120.007 120.300 -0.033 0.000 2.314 35 Y HA -0.018 4.532 4.550 0.000 0.000 0.293 35 Y C 2.372 178.196 175.900 -0.126 0.000 1.129 35 Y CA 0.933 59.004 58.100 -0.049 0.000 1.201 35 Y CB -0.506 38.036 38.460 0.138 0.000 0.999 35 Y HN 0.045 nan 8.280 nan 0.000 0.541 36 R N 1.256 121.796 120.500 0.066 0.000 2.075 36 R HA -0.117 4.223 4.340 0.000 0.000 0.232 36 R C 2.372 178.644 176.300 -0.047 0.000 1.126 36 R CA 1.546 57.658 56.100 0.019 0.000 0.963 36 R CB -0.456 29.860 30.300 0.025 0.000 0.858 36 R HN 0.317 nan 8.270 nan 0.000 0.435 37 R N 0.003 120.460 120.500 -0.071 0.000 2.080 37 R HA -0.120 4.221 4.340 0.000 0.000 0.236 37 R C 2.153 178.379 176.300 -0.124 0.000 1.137 37 R CA 1.970 58.026 56.100 -0.073 0.000 0.943 37 R CB -0.494 29.766 30.300 -0.068 0.000 0.846 37 R HN 0.298 nan 8.270 nan 0.000 0.431 38 L N 0.671 121.743 121.223 -0.252 0.000 2.042 38 L HA -0.225 4.115 4.340 0.000 0.000 0.210 38 L C 2.954 179.585 176.870 -0.400 0.000 1.076 38 L CA 1.768 56.353 54.840 -0.425 0.000 0.749 38 L CB -0.594 40.932 42.059 -0.889 0.000 0.893 38 L HN 0.440 nan 8.230 nan 0.000 0.432 39 Q N -0.379 119.211 119.800 -0.350 0.000 2.096 39 Q HA -0.228 4.113 4.340 0.000 0.000 0.204 39 Q C 2.067 178.027 176.000 -0.066 0.000 0.982 39 Q CA 2.375 58.136 55.803 -0.070 0.000 0.850 39 Q CB -0.033 28.728 28.738 0.039 0.000 0.901 39 Q HN 0.471 nan 8.270 nan 0.000 0.422 40 T N 1.156 115.655 114.554 -0.091 0.000 2.708 40 T HA -0.144 4.206 4.350 0.000 0.000 0.266 40 T C 1.817 176.383 174.700 -0.224 0.000 1.037 40 T CA 1.473 63.497 62.100 -0.127 0.000 1.146 40 T CB -0.241 68.586 68.868 -0.068 0.000 0.865 40 T HN 0.273 nan 8.240 nan 0.000 0.435 41 I N 0.733 121.223 120.570 -0.133 0.000 2.163 41 I HA -0.176 3.994 4.170 0.000 0.000 0.243 41 I C 2.212 178.264 176.117 -0.109 0.000 1.085 41 I CA 1.047 62.293 61.300 -0.090 0.000 1.347 41 I CB -0.327 37.688 38.000 0.025 0.000 1.044 41 I HN 0.200 nan 8.210 nan 0.000 0.408 42 I N 0.484 121.019 120.570 -0.059 0.000 2.202 42 I HA -0.225 3.945 4.170 0.000 0.000 0.242 42 I C 2.479 178.566 176.117 -0.051 0.000 1.091 42 I CA 1.658 62.953 61.300 -0.007 0.000 1.368 42 I CB -1.274 36.776 38.000 0.082 0.000 1.058 42 I HN 0.318 nan 8.210 nan 0.000 0.410 43 E N 0.561 120.715 120.200 -0.077 0.000 2.077 43 E HA -0.178 4.172 4.350 0.000 0.000 0.193 43 E C 2.173 178.687 176.600 -0.143 0.000 0.989 43 E CA 0.992 57.341 56.400 -0.085 0.000 0.800 43 E CB -0.056 29.600 29.700 -0.073 0.000 0.746 43 E HN 0.449 nan 8.360 nan 0.000 0.452 44 R N -0.370 119.960 120.500 -0.284 0.000 2.297 44 R HA 0.075 4.415 4.340 0.000 0.000 0.197 44 R C 0.914 177.057 176.300 -0.262 0.000 0.943 44 R CA 0.467 56.340 56.100 -0.379 0.000 1.038 44 R CB 0.344 30.139 30.300 -0.842 0.000 0.957 44 R HN 0.168 nan 8.270 nan 0.000 0.484 45 G N 1.675 110.373 108.800 -0.171 0.000 2.338 45 G HA2 -0.279 3.681 3.960 0.000 0.000 0.296 45 G HA3 -0.279 3.681 3.960 0.000 0.000 0.296 45 G C -0.581 174.375 174.900 0.093 0.000 1.040 45 G CA -0.154 44.930 45.100 -0.027 0.000 1.004 45 G HN 0.255 nan 8.290 nan 0.000 0.509 46 Y N 0.540 120.845 120.300 0.008 0.000 2.730 46 Y HA 0.343 4.893 4.550 0.000 0.000 0.354 46 Y C 1.875 177.780 175.900 0.007 0.000 1.139 46 Y CA -0.350 57.752 58.100 0.004 0.000 1.516 46 Y CB 0.453 38.912 38.460 -0.001 0.000 1.204 46 Y HN 0.169 nan 8.280 nan 0.000 0.520 47 G N 3.022 111.920 108.800 0.162 0.000 2.408 47 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 47 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 47 G C 1.607 176.547 174.900 0.065 0.000 1.150 47 G CA 0.543 45.697 45.100 0.090 0.000 0.776 47 G HN 0.602 nan 8.290 nan 0.000 0.542 48 L N 0.449 121.699 121.223 0.045 0.000 1.994 48 L HA -0.027 4.313 4.340 0.000 0.000 0.208 48 L C 2.762 179.653 176.870 0.035 0.000 1.071 48 L CA 2.105 56.956 54.840 0.020 0.000 0.745 48 L CB -0.790 41.258 42.059 -0.018 0.000 0.892 48 L HN 0.183 nan 8.230 nan 0.000 0.431 49 Q N -1.091 118.743 119.800 0.056 0.000 2.224 49 Q HA -0.111 4.230 4.340 0.000 0.000 0.203 49 Q C 2.123 178.167 176.000 0.074 0.000 0.970 49 Q CA 1.929 57.771 55.803 0.065 0.000 0.865 49 Q CB -0.337 28.457 28.738 0.094 0.000 0.922 49 Q HN 0.545 nan 8.270 nan 0.000 0.445 50 M N -0.563 119.089 119.600 0.087 0.000 2.159 50 M HA -0.159 4.321 4.480 0.000 0.000 0.263 50 M C 2.165 178.509 176.300 0.075 0.000 1.063 50 M CA 1.448 56.797 55.300 0.082 0.000 1.110 50 M CB -0.218 32.428 32.600 0.077 0.000 1.374 50 M HN 0.105 nan 8.290 nan 0.000 0.411 51 R N 1.137 121.672 120.500 0.058 0.000 2.083 51 R HA -0.180 4.160 4.340 0.000 0.000 0.237 51 R C 1.759 178.088 176.300 0.049 0.000 1.137 51 R CA 1.980 58.108 56.100 0.048 0.000 0.951 51 R CB -0.182 30.136 30.300 0.031 0.000 0.851 51 R HN 0.411 nan 8.270 nan 0.000 0.434 52 E N 0.493 120.717 120.200 0.040 0.000 2.110 52 E HA -0.205 4.145 4.350 0.000 0.000 0.193 52 E C 2.123 178.746 176.600 0.040 0.000 0.988 52 E CA 1.457 57.874 56.400 0.028 0.000 0.804 52 E CB -0.150 29.560 29.700 0.017 0.000 0.745 52 E HN 0.382 nan 8.360 nan 0.000 0.458 53 L N 1.297 122.564 121.223 0.074 0.000 2.042 53 L HA -0.240 4.100 4.340 0.000 0.000 0.210 53 L C 2.047 179.038 176.870 0.202 0.000 1.076 53 L CA 1.063 55.980 54.840 0.128 0.000 0.749 53 L CB -0.423 41.742 42.059 0.176 0.000 0.893 53 L HN 0.125 nan 8.230 nan 0.000 0.432 54 D N -0.150 120.359 120.400 0.181 0.000 2.133 54 D HA -0.177 4.463 4.640 0.000 0.000 0.195 54 D C 2.241 178.647 176.300 0.176 0.000 0.997 54 D CA 1.038 55.164 54.000 0.211 0.000 0.840 54 D CB -0.186 40.681 40.800 0.112 0.000 0.947 54 D HN 0.182 nan 8.370 nan 0.000 0.452 55 R N 0.874 121.420 120.500 0.075 0.000 2.237 55 R HA -0.032 4.308 4.340 0.000 0.000 0.219 55 R C 1.775 178.042 176.300 -0.054 0.000 1.080 55 R CA 0.305 56.414 56.100 0.016 0.000 0.995 55 R CB -0.348 29.951 30.300 -0.003 0.000 0.875 55 R HN 0.484 nan 8.270 nan 0.000 0.462 56 E N -0.428 119.689 120.200 -0.139 0.000 2.418 56 E HA -0.042 4.308 4.350 0.000 0.000 0.197 56 E C -0.439 175.798 176.600 -0.605 0.000 1.026 56 E CA 0.433 56.597 56.400 -0.394 0.000 0.862 56 E CB 0.062 29.422 29.700 -0.566 0.000 0.799 56 E HN 0.094 nan 8.360 nan 0.000 0.518 57 F N 0.547 120.495 119.950 -0.004 0.000 2.411 57 F HA 0.426 4.954 4.527 0.000 0.000 0.352 57 F C 0.922 176.708 175.800 -0.023 0.000 1.123 57 F CA -0.804 57.190 58.000 -0.011 0.000 1.044 57 F CB 1.626 40.623 39.000 -0.005 0.000 1.135 57 F HN -0.221 nan 8.300 nan 0.000 0.461 58 G N 1.500 110.362 108.800 0.103 0.000 2.613 58 G HA2 0.608 4.568 3.960 0.000 0.000 0.303 58 G HA3 0.608 4.568 3.960 0.000 0.000 0.303 58 G C -1.585 173.333 174.900 0.030 0.000 1.312 58 G CA -0.493 44.627 45.100 0.033 0.000 1.036 58 G HN 0.534 nan 8.290 nan 0.000 0.513 59 E N -0.971 119.221 120.200 -0.014 0.000 2.304 59 E HA 0.404 4.755 4.350 0.000 0.000 0.277 59 E C -2.093 174.471 176.600 -0.061 0.000 0.898 59 E CA -0.687 55.696 56.400 -0.028 0.000 0.764 59 E CB 2.335 32.022 29.700 -0.021 0.000 1.216 59 E HN 0.231 nan 8.360 nan 0.000 0.419 60 L N 4.702 125.876 121.223 -0.082 0.000 2.388 60 L HA 0.408 4.748 4.340 0.000 0.000 0.267 60 L C -0.685 176.113 176.870 -0.120 0.000 0.995 60 L CA -0.374 54.393 54.840 -0.121 0.000 0.864 60 L CB 1.025 42.965 42.059 -0.198 0.000 1.216 60 L HN 0.435 nan 8.230 nan 0.000 0.430 61 K N 2.606 122.957 120.400 -0.081 0.000 2.518 61 K HA -0.066 4.254 4.320 0.000 0.000 0.276 61 K C 1.053 177.612 176.600 -0.069 0.000 0.974 61 K CA 0.490 56.743 56.287 -0.056 0.000 0.986 61 K CB 0.682 33.164 32.500 -0.029 0.000 0.901 61 K HN 0.699 nan 8.250 nan 0.000 0.497 62 E N 2.255 122.431 120.200 -0.040 0.000 2.097 62 E HA -0.292 4.058 4.350 0.000 0.000 0.196 62 E C 1.013 177.609 176.600 -0.007 0.000 1.000 62 E CA 1.453 57.839 56.400 -0.023 0.000 0.804 62 E CB 0.252 29.952 29.700 0.001 0.000 0.740 62 E HN 0.449 nan 8.360 nan 0.000 0.454 63 E N -0.179 120.025 120.200 0.008 0.000 2.150 63 E HA -0.109 4.241 4.350 0.000 0.000 0.193 63 E C 2.148 178.785 176.600 0.061 0.000 0.985 63 E CA 1.432 57.855 56.400 0.039 0.000 0.814 63 E CB -0.329 29.399 29.700 0.047 0.000 0.752 63 E HN 0.339 nan 8.360 nan 0.000 0.466 64 T N 0.641 115.211 114.554 0.028 0.000 2.777 64 T HA -0.123 4.227 4.350 0.000 0.000 0.266 64 T C 2.202 176.884 174.700 -0.030 0.000 1.040 64 T CA 1.169 63.288 62.100 0.032 0.000 1.141 64 T CB -0.504 68.324 68.868 -0.067 0.000 0.868 64 T HN 0.220 nan 8.240 nan 0.000 0.444 65 C N 1.600 120.796 119.300 -0.173 0.000 2.398 65 C HA -0.078 4.382 4.460 0.000 0.000 0.276 65 C C 2.908 177.950 174.990 0.086 0.000 1.222 65 C CA 0.600 59.443 59.018 -0.291 0.000 1.746 65 C CB -1.023 26.522 27.740 -0.325 0.000 2.039 65 C HN 0.538 nan 8.230 nan 0.000 0.470 66 R N 0.126 120.681 120.500 0.091 0.000 2.096 66 R HA -0.124 4.216 4.340 0.000 0.000 0.235 66 R C 2.173 178.562 176.300 0.149 0.000 1.127 66 R CA 1.853 58.033 56.100 0.134 0.000 0.968 66 R CB -0.785 29.573 30.300 0.096 0.000 0.861 66 R HN 0.556 nan 8.270 nan 0.000 0.440 67 T N 1.415 116.054 114.554 0.143 0.000 2.746 67 T HA -0.089 4.261 4.350 0.000 0.000 0.267 67 T C 1.908 176.697 174.700 0.149 0.000 1.039 67 T CA 1.155 63.337 62.100 0.137 0.000 1.142 67 T CB -0.139 68.824 68.868 0.158 0.000 0.866 67 T HN 0.144 nan 8.240 nan 0.000 0.444 68 I N 0.540 121.248 120.570 0.229 0.000 2.163 68 I HA -0.153 4.017 4.170 0.000 0.000 0.243 68 I C 2.209 178.430 176.117 0.174 0.000 1.085 68 I CA 1.359 62.840 61.300 0.302 0.000 1.347 68 I CB -0.379 37.874 38.000 0.422 0.000 1.044 68 I HN 0.216 nan 8.210 nan 0.000 0.408 69 I N 0.435 121.130 120.570 0.209 0.000 2.226 69 I HA -0.306 3.865 4.170 0.000 0.000 0.245 69 I C 2.212 178.388 176.117 0.098 0.000 1.100 69 I CA 1.454 62.853 61.300 0.165 0.000 1.374 69 I CB -0.396 37.745 38.000 0.234 0.000 1.057 69 I HN 0.250 nan 8.210 nan 0.000 0.413 70 D N 1.187 121.666 120.400 0.133 0.000 2.144 70 D HA -0.164 4.477 4.640 0.000 0.000 0.199 70 D C 2.129 178.441 176.300 0.021 0.000 0.984 70 D CA 1.385 55.494 54.000 0.182 0.000 0.834 70 D CB -0.044 40.911 40.800 0.259 0.000 0.955 70 D HN 0.289 nan 8.370 nan 0.000 0.465 71 I N -0.188 120.321 120.570 -0.101 0.000 2.226 71 I HA -0.273 3.897 4.170 0.000 0.000 0.245 71 I C 2.486 178.319 176.117 -0.473 0.000 1.100 71 I CA 0.871 61.985 61.300 -0.310 0.000 1.374 71 I CB -0.220 37.549 38.000 -0.386 0.000 1.057 71 I HN 0.075 nan 8.210 nan 0.000 0.413 72 M N -0.256 118.975 119.600 -0.614 0.000 2.175 72 M HA -0.205 4.275 4.480 0.000 0.000 0.264 72 M C 2.250 178.218 176.300 -0.553 0.000 1.063 72 M CA 1.535 56.317 55.300 -0.863 0.000 1.119 72 M CB -0.409 31.444 32.600 -1.245 0.000 1.377 72 M HN 0.099 nan 8.290 nan 0.000 0.415 73 E N 1.002 121.021 120.200 -0.302 0.000 2.077 73 E HA -0.197 4.153 4.350 0.000 0.000 0.193 73 E C 1.901 178.358 176.600 -0.240 0.000 0.989 73 E CA 1.423 57.850 56.400 0.045 0.000 0.800 73 E CB -0.277 29.619 29.700 0.327 0.000 0.746 73 E HN 0.424 nan 8.360 nan 0.000 0.452 74 M N -0.898 118.253 119.600 -0.748 0.000 2.082 74 M HA -0.258 4.222 4.480 0.000 0.000 0.258 74 M C 1.609 177.287 176.300 -1.036 0.000 1.069 74 M CA 1.803 56.134 55.300 -1.615 0.000 1.102 74 M CB -0.289 31.462 32.600 -1.414 0.000 1.336 74 M HN 0.213 nan 8.290 nan 0.000 0.404 75 Y N -0.744 119.207 120.300 -0.583 0.000 2.274 75 Y HA -0.268 4.282 4.550 0.000 0.000 0.290 75 Y C 2.496 178.224 175.900 -0.286 0.000 1.145 75 Y CA 2.049 59.902 58.100 -0.413 0.000 1.203 75 Y CB -0.862 37.379 38.460 -0.366 0.000 0.984 75 Y HN 0.520 nan 8.280 nan 0.000 0.533 76 H N -0.167 118.870 119.070 -0.055 0.000 2.290 76 H HA -0.181 4.375 4.556 0.000 0.000 0.298 76 H C 2.211 177.587 175.328 0.081 0.000 1.087 76 H CA 1.789 57.914 56.048 0.128 0.000 1.291 76 H CB -0.463 29.529 29.762 0.385 0.000 1.369 76 H HN 0.211 nan 8.280 nan 0.000 0.492 77 A N 0.763 123.401 122.820 -0.302 0.000 1.908 77 A HA -0.121 4.199 4.320 0.000 0.000 0.218 77 A C 2.727 180.121 177.584 -0.317 0.000 1.181 77 A CA 1.670 53.452 52.037 -0.425 0.000 0.627 77 A CB -1.011 17.538 19.000 -0.751 0.000 0.818 77 A HN 0.494 nan 8.150 nan 0.000 0.445 78 L N -1.735 119.257 121.223 -0.385 0.000 2.017 78 L HA -0.196 4.145 4.340 0.000 0.000 0.208 78 L C 2.778 179.619 176.870 -0.048 0.000 1.073 78 L CA 1.693 56.376 54.840 -0.261 0.000 0.745 78 L CB -0.607 41.218 42.059 -0.390 0.000 0.894 78 L HN 0.590 nan 8.230 nan 0.000 0.432 79 H N -0.530 118.479 119.070 -0.103 0.000 2.395 79 H HA -0.092 4.464 4.556 0.000 0.000 0.299 79 H C 2.200 177.627 175.328 0.164 0.000 1.070 79 H CA 1.683 57.738 56.048 0.011 0.000 1.356 79 H CB 0.394 30.116 29.762 -0.067 0.000 1.401 79 H HN 0.094 nan 8.280 nan 0.000 0.524 80 V N 0.305 120.316 119.914 0.162 0.000 2.295 80 V HA -0.227 3.893 4.120 0.000 0.000 0.246 80 V C 2.683 178.853 176.094 0.126 0.000 1.049 80 V CA 1.739 64.125 62.300 0.143 0.000 1.024 80 V CB -0.720 31.141 31.823 0.063 0.000 0.648 80 V HN 0.361 nan 8.190 nan 0.000 0.447 81 S N -1.057 114.697 115.700 0.091 0.000 2.359 81 S HA -0.316 4.155 4.470 0.000 0.000 0.223 81 S C 1.530 176.191 174.600 0.102 0.000 1.039 81 S CA 2.251 60.511 58.200 0.099 0.000 1.042 81 S CB -0.615 62.617 63.200 0.053 0.000 0.915 81 S HN 0.786 nan 8.310 nan 0.000 0.439 82 W N 2.608 123.849 121.300 -0.098 0.000 2.318 82 W HA -0.233 4.428 4.660 0.000 0.000 0.313 82 W C 2.601 179.042 176.519 -0.129 0.000 1.221 82 W CA 1.973 59.243 57.345 -0.125 0.000 1.266 82 W CB -0.604 28.745 29.460 -0.184 0.000 1.150 82 W HN 0.365 nan 8.180 nan 0.000 0.496 83 S N -0.083 115.606 115.700 -0.018 0.000 2.515 83 S HA -0.096 4.375 4.470 0.000 0.000 0.231 83 S C 1.179 175.629 174.600 -0.250 0.000 0.987 83 S CA 1.072 59.096 58.200 -0.294 0.000 0.936 83 S CB -0.604 62.641 63.200 0.074 0.000 0.766 83 S HN 0.328 nan 8.310 nan 0.000 0.528 84 N N 1.121 119.741 118.700 -0.134 0.000 2.251 84 N HA 0.339 5.079 4.740 0.000 0.000 0.217 84 N C -0.633 174.797 175.510 -0.134 0.000 1.124 84 N CA -0.027 52.963 53.050 -0.100 0.000 0.843 84 N CB 0.158 38.641 38.487 -0.007 0.000 1.024 84 N HN 0.460 nan 8.380 nan 0.000 0.501 85 L N 1.603 122.688 121.223 -0.230 0.000 2.361 85 L HA 0.124 4.464 4.340 0.000 0.000 0.278 85 L C 0.632 177.380 176.870 -0.205 0.000 1.113 85 L CA -0.187 54.529 54.840 -0.208 0.000 0.849 85 L CB 0.514 42.414 42.059 -0.265 0.000 1.155 85 L HN -0.054 nan 8.230 nan 0.000 0.452 86 Q N 2.729 122.450 119.800 -0.131 0.000 2.239 86 Q HA -0.026 4.314 4.340 0.000 0.000 0.286 86 Q C -0.532 175.397 176.000 -0.119 0.000 1.102 86 Q CA -0.277 55.460 55.803 -0.110 0.000 0.936 86 Q CB 0.341 29.035 28.738 -0.074 0.000 1.127 86 Q HN 0.430 nan 8.270 nan 0.000 0.380 87 D N 3.311 123.634 120.400 -0.128 0.000 2.563 87 D HA -0.154 4.486 4.640 0.000 0.000 0.229 87 D C 1.098 177.328 176.300 -0.118 0.000 1.159 87 D CA 0.415 54.324 54.000 -0.151 0.000 0.869 87 D CB 0.627 41.350 40.800 -0.128 0.000 1.203 87 D HN 0.410 nan 8.370 nan 0.000 0.478 88 Q N 2.851 122.568 119.800 -0.138 0.000 0.891 88 Q HA -0.320 4.020 4.340 0.000 0.000 0.863 88 Q C -0.127 175.822 176.000 -0.085 0.000 0.858 88 Q CA 1.440 57.161 55.803 -0.135 0.000 0.872 88 Q CB -0.710 27.893 28.738 -0.224 0.000 0.961 88 Q HN 0.607 nan 8.270 nan 0.000 0.300 89 Q N 0.469 120.254 119.800 -0.025 0.000 2.730 89 Q HA 0.387 4.727 4.340 0.000 0.000 0.244 89 Q C -0.846 175.170 176.000 0.026 0.000 1.176 89 Q CA 0.046 55.847 55.803 -0.004 0.000 1.024 89 Q CB 1.121 29.860 28.738 0.001 0.000 1.215 89 Q HN 0.475 nan 8.270 nan 0.000 0.542 90 S N 0.660 116.380 115.700 0.034 0.000 3.641 90 S HA -0.172 4.298 4.470 0.000 0.000 0.346 90 S C 0.130 174.793 174.600 0.105 0.000 1.074 90 S CA 0.277 58.515 58.200 0.063 0.000 1.026 90 S CB -1.271 61.952 63.200 0.039 0.000 0.908 90 S HN 0.610 nan 8.310 nan 0.000 0.479 91 I N 2.037 122.714 120.570 0.179 0.000 2.337 91 I HA 0.131 4.301 4.170 0.000 0.000 0.291 91 I C 0.652 176.940 176.117 0.285 0.000 1.046 91 I CA -0.412 61.027 61.300 0.231 0.000 1.324 91 I CB 0.526 38.709 38.000 0.306 0.000 1.409 91 I HN 0.137 nan 8.210 nan 0.000 0.494 92 D N 6.242 126.706 120.400 0.107 0.000 2.472 92 D HA -0.110 4.531 4.640 0.000 0.000 0.248 92 D C 1.152 177.359 176.300 -0.155 0.000 1.174 92 D CA 0.509 54.527 54.000 0.029 0.000 0.883 92 D CB 0.880 41.677 40.800 -0.005 0.000 1.149 92 D HN 0.639 nan 8.370 nan 0.000 0.488 93 E N 3.651 123.697 120.200 -0.257 0.000 2.160 93 E HA -0.225 4.125 4.350 0.000 0.000 0.195 93 E C 1.335 177.694 176.600 -0.402 0.000 0.991 93 E CA 0.684 56.655 56.400 -0.716 0.000 0.810 93 E CB 0.285 29.623 29.700 -0.603 0.000 0.742 93 E HN 0.318 nan 8.360 nan 0.000 0.466 94 R N 0.306 120.681 120.500 -0.209 0.000 2.193 94 R HA -0.063 4.277 4.340 0.000 0.000 0.229 94 R C 1.912 178.141 176.300 -0.119 0.000 1.110 94 R CA 0.844 56.858 56.100 -0.143 0.000 0.988 94 R CB -0.328 29.917 30.300 -0.092 0.000 0.871 94 R HN 0.274 nan 8.270 nan 0.000 0.458 95 R N -0.314 120.110 120.500 -0.126 0.000 2.313 95 R HA 0.064 4.405 4.340 0.000 0.000 0.199 95 R C 1.034 177.322 176.300 -0.019 0.000 0.958 95 R CA 0.314 56.380 56.100 -0.058 0.000 1.047 95 R CB 0.363 30.629 30.300 -0.056 0.000 0.955 95 R HN -0.080 nan 8.270 nan 0.000 0.481 96 V N 0.971 120.820 119.914 -0.108 0.000 3.078 96 V HA 0.126 4.247 4.120 0.000 0.000 0.344 96 V C -0.733 175.410 176.094 0.082 0.000 1.409 96 V CA 0.296 62.556 62.300 -0.067 0.000 1.146 96 V CB 1.221 32.799 31.823 -0.408 0.000 1.126 96 V HN 0.055 nan 8.190 nan 0.000 0.513 97 T N 1.069 115.625 114.554 0.004 0.000 2.824 97 T HA 0.396 4.747 4.350 0.000 0.000 0.282 97 T C -0.773 173.634 174.700 -0.487 0.000 0.993 97 T CA -0.270 61.711 62.100 -0.198 0.000 0.967 97 T CB 1.431 70.182 68.868 -0.195 0.000 0.960 97 T HN 0.139 nan 8.240 nan 0.000 0.441 98 F N 4.175 123.594 119.950 -0.885 0.000 2.502 98 F HA 0.293 4.820 4.527 0.000 0.000 0.371 98 F C 0.593 176.154 175.800 -0.399 0.000 1.083 98 F CA -0.926 56.413 58.000 -1.103 0.000 1.174 98 F CB 0.125 38.696 39.000 -0.716 0.000 1.096 98 F HN 0.528 nan 8.300 nan 0.000 0.545 99 L N 5.695 126.420 121.223 -0.830 0.000 2.554 99 L HA 0.326 4.666 4.340 0.000 0.000 0.225 99 L C 1.353 177.864 176.870 -0.599 0.000 1.104 99 L CA 0.456 54.982 54.840 -0.523 0.000 0.866 99 L CB -0.852 41.031 42.059 -0.294 0.000 1.047 99 L HN 0.980 nan 8.230 nan 0.000 0.468 100 G N 0.294 108.324 108.800 -1.283 0.000 2.445 100 G HA2 -0.200 3.760 3.960 0.000 0.000 0.212 100 G HA3 -0.200 3.760 3.960 0.000 0.000 0.212 100 G C -0.811 173.794 174.900 -0.493 0.000 1.217 100 G CA -0.610 43.980 45.100 -0.850 0.000 1.002 100 G HN -0.053 nan 8.290 nan 0.000 0.574 101 F N 0.208 120.243 119.950 0.142 0.000 2.650 101 F HA 0.602 5.129 4.527 0.000 0.000 0.320 101 F C -0.261 175.622 175.800 0.139 0.000 1.091 101 F CA -0.201 57.937 58.000 0.229 0.000 0.962 101 F CB 1.984 41.208 39.000 0.374 0.000 1.363 101 F HN 0.543 nan 8.300 nan 0.000 0.482 102 D N 0.865 121.482 120.400 0.361 0.000 2.339 102 D HA 0.437 5.077 4.640 0.000 0.000 0.241 102 D C 0.830 177.207 176.300 0.130 0.000 1.183 102 D CA 0.192 54.296 54.000 0.174 0.000 0.859 102 D CB 1.544 42.424 40.800 0.133 0.000 1.067 102 D HN 0.634 nan 8.370 nan 0.000 0.484 103 A N 4.180 127.056 122.820 0.092 0.000 1.927 103 A HA -0.187 4.133 4.320 0.000 0.000 0.220 103 A C 2.108 179.698 177.584 0.009 0.000 1.185 103 A CA 2.225 54.292 52.037 0.050 0.000 0.639 103 A CB -0.825 18.192 19.000 0.029 0.000 0.820 103 A HN 0.677 nan 8.150 nan 0.000 0.451 104 A N -1.213 121.609 122.820 0.002 0.000 1.897 104 A HA 0.012 4.332 4.320 0.000 0.000 0.215 104 A C 2.269 179.835 177.584 -0.031 0.000 1.181 104 A CA 2.388 54.415 52.037 -0.016 0.000 0.620 104 A CB -0.750 18.242 19.000 -0.013 0.000 0.821 104 A HN 0.891 nan 8.150 nan 0.000 0.443 105 T N -4.179 110.361 114.554 -0.024 0.000 3.003 105 T HA 0.285 4.636 4.350 0.000 0.000 0.261 105 T C 0.558 175.183 174.700 -0.124 0.000 1.003 105 T CA 0.409 62.476 62.100 -0.056 0.000 0.917 105 T CB 0.204 69.062 68.868 -0.017 0.000 1.084 105 T HN 0.422 nan 8.240 nan 0.000 0.522 106 E N 0.656 120.796 120.200 -0.101 0.000 2.989 106 E HA 0.534 4.884 4.350 0.000 0.000 0.207 106 E C 1.416 177.858 176.600 -0.264 0.000 0.989 106 E CA -0.195 56.065 56.400 -0.233 0.000 1.186 106 E CB 0.701 30.478 29.700 0.129 0.000 1.141 106 E HN 0.500 nan 8.360 nan 0.000 0.454 107 A N 1.132 123.819 122.820 -0.222 0.000 1.902 107 A HA -0.186 4.134 4.320 0.000 0.000 0.217 107 A C 2.079 179.585 177.584 -0.130 0.000 1.181 107 A CA 1.083 53.052 52.037 -0.114 0.000 0.623 107 A CB -0.145 18.801 19.000 -0.090 0.000 0.818 107 A HN 0.164 nan 8.150 nan 0.000 0.443 108 R N -1.622 118.716 120.500 -0.270 0.000 2.105 108 R HA -0.158 4.183 4.340 0.000 0.000 0.239 108 R C 1.927 178.197 176.300 -0.049 0.000 1.135 108 R CA 1.725 57.711 56.100 -0.190 0.000 0.967 108 R CB -0.467 29.668 30.300 -0.274 0.000 0.861 108 R HN 0.662 nan 8.270 nan 0.000 0.442 109 Y N 0.315 120.497 120.300 -0.196 0.000 2.206 109 Y HA -0.095 4.456 4.550 0.000 0.000 0.292 109 Y C 2.124 177.973 175.900 -0.085 0.000 1.123 109 Y CA 0.009 57.894 58.100 -0.358 0.000 1.142 109 Y CB -0.995 36.836 38.460 -1.049 0.000 1.006 109 Y HN -0.017 nan 8.280 nan 0.000 0.518 110 L N 0.489 121.831 121.223 0.199 0.000 2.042 110 L HA -0.089 4.252 4.340 0.000 0.000 0.210 110 L C 2.350 179.387 176.870 0.278 0.000 1.076 110 L CA 2.301 57.352 54.840 0.350 0.000 0.749 110 L CB -1.245 40.985 42.059 0.285 0.000 0.893 110 L HN 0.214 nan 8.230 nan 0.000 0.432 111 G N -2.071 106.848 108.800 0.199 0.000 2.422 111 G HA2 -0.357 3.603 3.960 0.000 0.000 0.218 111 G HA3 -0.357 3.603 3.960 0.000 0.000 0.218 111 G C 1.539 176.595 174.900 0.259 0.000 1.146 111 G CA 0.895 46.110 45.100 0.192 0.000 0.769 111 G HN 0.508 nan 8.290 nan 0.000 0.547 112 Y N 1.061 121.448 120.300 0.146 0.000 2.200 112 Y HA -0.056 4.494 4.550 0.000 0.000 0.290 112 Y C 2.874 178.913 175.900 0.231 0.000 1.137 112 Y CA 0.981 59.186 58.100 0.176 0.000 1.163 112 Y CB -0.258 38.279 38.460 0.130 0.000 0.988 112 Y HN 0.043 nan 8.280 nan 0.000 0.518 113 V N 0.485 120.561 119.914 0.270 0.000 2.287 113 V HA -0.364 3.757 4.120 0.000 0.000 0.248 113 V C 2.381 178.489 176.094 0.024 0.000 1.053 113 V CA 2.425 64.801 62.300 0.127 0.000 1.027 113 V CB -0.569 31.403 31.823 0.250 0.000 0.646 113 V HN 0.326 nan 8.190 nan 0.000 0.447 114 R N -1.184 119.401 120.500 0.142 0.000 2.096 114 R HA -0.155 4.185 4.340 0.000 0.000 0.235 114 R C 2.213 178.575 176.300 0.102 0.000 1.127 114 R CA 1.844 58.036 56.100 0.153 0.000 0.968 114 R CB -0.504 29.920 30.300 0.206 0.000 0.861 114 R HN 0.527 nan 8.270 nan 0.000 0.440 115 F N 1.101 121.021 119.950 -0.049 0.000 2.102 115 F HA -0.221 4.306 4.527 0.000 0.000 0.298 115 F C 2.130 177.820 175.800 -0.182 0.000 1.105 115 F CA 1.492 59.429 58.000 -0.105 0.000 1.239 115 F CB -0.005 38.921 39.000 -0.123 0.000 0.991 115 F HN -0.100 nan 8.300 nan 0.000 0.474 116 M N -0.431 119.042 119.600 -0.211 0.000 2.229 116 M HA -0.118 4.362 4.480 0.000 0.000 0.264 116 M C 2.104 178.243 176.300 -0.269 0.000 1.063 116 M CA 1.076 56.194 55.300 -0.305 0.000 1.114 116 M CB -1.224 31.216 32.600 -0.267 0.000 1.387 116 M HN 0.094 nan 8.290 nan 0.000 0.420 117 V N 0.664 120.468 119.914 -0.183 0.000 2.300 117 V HA -0.149 3.971 4.120 0.000 0.000 0.241 117 V C 1.984 178.002 176.094 -0.127 0.000 1.034 117 V CA 1.367 63.590 62.300 -0.130 0.000 1.021 117 V CB -0.693 31.122 31.823 -0.014 0.000 0.662 117 V HN 0.375 nan 8.190 nan 0.000 0.458 118 N N 0.014 118.658 118.700 -0.093 0.000 2.354 118 N HA -0.037 4.703 4.740 0.000 0.000 0.179 118 N C 1.533 176.941 175.510 -0.170 0.000 1.021 118 N CA 1.004 54.005 53.050 -0.082 0.000 0.887 118 N CB 0.163 38.645 38.487 -0.009 0.000 0.974 118 N HN 0.361 nan 8.380 nan 0.000 0.437 119 V N 1.077 120.793 119.914 -0.330 0.000 2.627 119 V HA 0.046 4.166 4.120 0.000 0.000 0.239 119 V C 1.912 177.743 176.094 -0.438 0.000 1.077 119 V CA 0.837 62.874 62.300 -0.438 0.000 1.103 119 V CB -0.066 31.312 31.823 -0.742 0.000 0.802 119 V HN 0.057 nan 8.190 nan 0.000 0.482 120 E N 0.647 120.520 120.200 -0.545 0.000 2.208 120 E HA 0.024 4.375 4.350 0.000 0.000 0.193 120 E C 1.798 178.234 176.600 -0.273 0.000 0.988 120 E CA 1.007 57.179 56.400 -0.380 0.000 0.828 120 E CB -0.175 29.306 29.700 -0.365 0.000 0.763 120 E HN 0.676 nan 8.360 nan 0.000 0.478 121 G N 1.953 110.594 108.800 -0.264 0.000 2.132 121 G HA2 -0.315 3.645 3.960 0.000 0.000 0.228 121 G HA3 -0.315 3.645 3.960 0.000 0.000 0.228 121 G C 0.247 174.985 174.900 -0.268 0.000 1.000 121 G CA 0.411 45.378 45.100 -0.223 0.000 0.693 121 G HN 0.226 nan 8.290 nan 0.000 0.515 122 R N -0.891 119.414 120.500 -0.324 0.000 2.457 122 R HA 0.522 4.862 4.340 0.000 0.000 0.284 122 R C 0.904 176.923 176.300 -0.469 0.000 1.024 122 R CA -0.599 55.207 56.100 -0.490 0.000 1.025 122 R CB 0.177 30.126 30.300 -0.586 0.000 1.063 122 R HN 0.566 nan 8.270 nan 0.000 0.493 123 Y N -0.058 119.978 120.300 -0.439 0.000 3.825 123 Y HA -0.284 4.267 4.550 0.000 0.000 0.221 123 Y C 1.494 177.159 175.900 -0.392 0.000 1.195 123 Y CA 1.208 58.889 58.100 -0.699 0.000 1.699 123 Y CB -2.647 34.976 38.460 -1.394 0.000 1.531 123 Y HN 0.811 nan 8.280 nan 0.000 0.640 124 T N -4.958 109.466 114.554 -0.216 0.000 3.051 124 T HA -0.159 4.191 4.350 0.000 0.000 0.269 124 T C 1.245 175.879 174.700 -0.110 0.000 1.127 124 T CA 1.779 63.779 62.100 -0.167 0.000 1.107 124 T CB -0.173 68.530 68.868 -0.274 0.000 0.898 124 T HN 0.611 nan 8.240 nan 0.000 0.517 125 H N -0.308 118.873 119.070 0.185 0.000 2.548 125 H HA 0.307 4.863 4.556 0.000 0.000 0.265 125 H C 0.064 175.601 175.328 0.348 0.000 0.969 125 H CA -0.792 55.391 56.048 0.224 0.000 1.155 125 H CB -0.269 29.608 29.762 0.191 0.000 1.394 125 H HN 0.334 nan 8.280 nan 0.000 0.570 126 F N 2.050 122.125 119.950 0.207 0.000 2.563 126 F HA -0.030 4.497 4.527 0.000 0.000 0.363 126 F C 1.252 177.142 175.800 0.150 0.000 1.123 126 F CA -0.607 57.514 58.000 0.202 0.000 1.307 126 F CB 0.261 39.467 39.000 0.342 0.000 1.115 126 F HN -0.018 nan 8.300 nan 0.000 0.592 127 D N 2.457 122.943 120.400 0.143 0.000 2.338 127 D HA 0.237 4.877 4.640 0.000 0.000 0.255 127 D C 0.634 176.809 176.300 -0.207 0.000 1.237 127 D CA 0.039 54.021 54.000 -0.030 0.000 0.883 127 D CB 1.213 41.957 40.800 -0.094 0.000 1.087 127 D HN 0.601 nan 8.370 nan 0.000 0.485 128 A N 3.372 125.927 122.820 -0.442 0.000 2.206 128 A HA 0.371 4.691 4.320 0.000 0.000 0.211 128 A C 1.407 178.573 177.584 -0.695 0.000 1.158 128 A CA 0.979 52.336 52.037 -1.134 0.000 0.761 128 A CB -0.623 17.882 19.000 -0.824 0.000 0.801 128 A HN 0.922 nan 8.150 nan 0.000 0.473 129 G N -1.353 107.214 108.800 -0.388 0.000 2.539 129 G HA2 -0.276 3.684 3.960 0.000 0.000 0.256 129 G HA3 -0.276 3.684 3.960 0.000 0.000 0.256 129 G C 0.770 175.507 174.900 -0.273 0.000 1.233 129 G CA 0.701 45.633 45.100 -0.281 0.000 0.936 129 G HN 0.864 nan 8.290 nan 0.000 0.571 130 T N -0.812 113.552 114.554 -0.317 0.000 3.054 130 T HA 0.396 4.746 4.350 0.000 0.000 0.255 130 T C 0.949 175.303 174.700 -0.576 0.000 1.035 130 T CA 1.249 63.090 62.100 -0.431 0.000 0.941 130 T CB -0.090 68.474 68.868 -0.507 0.000 1.026 130 T HN 0.635 nan 8.240 nan 0.000 0.533 131 H N -0.742 118.271 119.070 -0.094 0.000 2.750 131 H HA 0.433 4.990 4.556 0.000 0.000 0.239 131 H C 1.064 176.369 175.328 -0.039 0.000 1.210 131 H CA -0.255 55.762 56.048 -0.051 0.000 0.936 131 H CB 0.551 30.296 29.762 -0.028 0.000 2.074 131 H HN 0.263 nan 8.280 nan 0.000 0.622 132 G N 0.826 109.605 108.800 -0.034 0.000 2.371 132 G HA2 -0.355 3.605 3.960 0.000 0.000 0.299 132 G HA3 -0.355 3.605 3.960 0.000 0.000 0.299 132 G C 0.135 175.124 174.900 0.149 0.000 1.014 132 G CA 0.564 45.651 45.100 -0.020 0.000 1.097 132 G HN 0.564 nan 8.290 nan 0.000 0.512 133 F N -2.805 117.173 119.950 0.047 0.000 2.953 133 F HA -0.200 4.328 4.527 0.000 0.000 0.292 133 F C 1.070 176.885 175.800 0.025 0.000 0.747 133 F CA 0.666 58.662 58.000 -0.005 0.000 1.222 133 F CB -1.902 37.138 39.000 0.067 0.000 1.457 133 F HN 0.592 nan 8.300 nan 0.000 0.383 134 N N 1.295 120.106 118.700 0.185 0.000 2.399 134 N HA 0.511 5.252 4.740 0.000 0.000 0.259 134 N C 0.889 176.451 175.510 0.087 0.000 1.160 134 N CA 0.757 53.895 53.050 0.146 0.000 0.946 134 N CB 1.179 39.728 38.487 0.103 0.000 1.156 134 N HN 0.259 nan 8.380 nan 0.000 0.489 135 A N 3.461 126.317 122.820 0.061 0.000 2.066 135 A HA -0.090 4.230 4.320 0.000 0.000 0.218 135 A C 0.952 178.541 177.584 0.009 0.000 1.157 135 A CA 1.040 53.078 52.037 0.002 0.000 0.670 135 A CB -0.373 18.604 19.000 -0.038 0.000 0.804 135 A HN 0.879 nan 8.150 nan 0.000 0.453 136 Q N -1.981 117.829 119.800 0.016 0.000 2.362 136 Q HA -0.189 4.151 4.340 0.000 0.000 0.220 136 Q C 0.221 176.221 176.000 0.000 0.000 0.713 136 Q CA 1.208 57.005 55.803 -0.011 0.000 1.345 136 Q CB -2.437 26.274 28.738 -0.044 0.000 1.570 136 Q HN 0.669 nan 8.270 nan 0.000 0.701 137 T N -0.978 113.584 114.554 0.013 0.000 2.923 137 T HA 0.534 4.884 4.350 0.000 0.000 0.311 137 T C -2.940 171.783 174.700 0.039 0.000 1.183 137 T CA -1.902 60.208 62.100 0.016 0.000 1.020 137 T CB 2.027 70.892 68.868 -0.004 0.000 1.165 137 T HN -0.231 nan 8.240 nan 0.000 0.482 138 P HA 0.273 nan 4.420 nan 0.000 0.267 138 P C 0.198 177.544 177.300 0.076 0.000 1.205 138 P CA -0.232 62.941 63.100 0.121 0.000 0.765 138 P CB 0.357 32.127 31.700 0.116 0.000 0.828 139 M N 0.632 120.310 119.600 0.130 0.000 2.296 139 M HA 0.063 4.543 4.480 0.000 0.000 0.291 139 M C 1.633 177.891 176.300 -0.070 0.000 1.013 139 M CA 0.202 55.378 55.300 -0.208 0.000 1.089 139 M CB -0.705 31.492 32.600 -0.670 0.000 1.677 139 M HN 0.509 nan 8.290 nan 0.000 0.584 140 W N 2.448 123.883 121.300 0.226 0.000 2.317 140 W HA -0.287 4.373 4.660 0.000 0.000 0.318 140 W C 1.528 178.159 176.519 0.186 0.000 1.227 140 W CA 2.347 59.898 57.345 0.343 0.000 1.269 140 W CB -0.092 29.573 29.460 0.341 0.000 1.155 140 W HN 0.237 nan 8.180 nan 0.000 0.484 141 E N 0.781 121.132 120.200 0.251 0.000 2.152 141 E HA -0.201 4.149 4.350 0.000 0.000 0.192 141 E C 1.907 178.501 176.600 -0.010 0.000 0.983 141 E CA 1.560 58.017 56.400 0.095 0.000 0.818 141 E CB -0.374 29.424 29.700 0.163 0.000 0.758 141 E HN -0.041 nan 8.360 nan 0.000 0.467 142 K N -0.249 120.121 120.400 -0.050 0.000 2.020 142 K HA -0.188 4.133 4.320 0.000 0.000 0.212 142 K C 1.731 178.322 176.600 -0.015 0.000 1.050 142 K CA 1.610 57.848 56.287 -0.080 0.000 0.929 142 K CB -0.847 31.540 32.500 -0.188 0.000 0.714 142 K HN 0.192 nan 8.250 nan 0.000 0.443 143 Y N 1.391 121.665 120.300 -0.044 0.000 2.207 143 Y HA -0.165 4.385 4.550 0.000 0.000 0.287 143 Y C 2.361 178.158 175.900 -0.171 0.000 1.156 143 Y CA 1.230 59.275 58.100 -0.093 0.000 1.182 143 Y CB -0.638 37.769 38.460 -0.088 0.000 0.979 143 Y HN 0.208 nan 8.280 nan 0.000 0.521 144 Q N 0.236 119.969 119.800 -0.111 0.000 2.084 144 Q HA -0.168 4.173 4.340 0.000 0.000 0.202 144 Q C 2.324 178.310 176.000 -0.023 0.000 0.978 144 Q CA 1.356 57.078 55.803 -0.136 0.000 0.844 144 Q CB -0.405 28.229 28.738 -0.174 0.000 0.898 144 Q HN 0.535 nan 8.270 nan 0.000 0.426 145 R N -0.097 120.401 120.500 -0.005 0.000 2.081 145 R HA -0.039 4.301 4.340 0.000 0.000 0.235 145 R C 2.432 178.744 176.300 0.021 0.000 1.131 145 R CA 1.352 57.460 56.100 0.014 0.000 0.960 145 R CB -0.295 30.013 30.300 0.013 0.000 0.856 145 R HN 0.271 nan 8.270 nan 0.000 0.436 146 M N 0.504 120.117 119.600 0.021 0.000 2.132 146 M HA -0.146 4.334 4.480 0.000 0.000 0.263 146 M C 2.290 178.597 176.300 0.013 0.000 1.065 146 M CA 1.596 56.893 55.300 -0.005 0.000 1.122 146 M CB -0.298 32.281 32.600 -0.036 0.000 1.365 146 M HN 0.125 nan 8.290 nan 0.000 0.411 147 L N 0.091 121.336 121.223 0.036 0.000 2.046 147 L HA -0.251 4.089 4.340 0.000 0.000 0.208 147 L C 2.271 179.237 176.870 0.159 0.000 1.077 147 L CA 1.230 56.143 54.840 0.121 0.000 0.747 147 L CB -0.797 41.356 42.059 0.158 0.000 0.896 147 L HN 0.389 nan 8.230 nan 0.000 0.432 148 N N -0.135 118.630 118.700 0.108 0.000 2.104 148 N HA -0.172 4.568 4.740 0.000 0.000 0.190 148 N C 1.617 177.169 175.510 0.070 0.000 1.024 148 N CA 1.513 54.617 53.050 0.089 0.000 0.853 148 N CB -0.064 38.454 38.487 0.053 0.000 1.008 148 N HN 0.063 nan 8.380 nan 0.000 0.424 149 V N -0.868 119.081 119.914 0.058 0.000 2.323 149 V HA -0.124 3.996 4.120 0.000 0.000 0.244 149 V C 1.904 178.032 176.094 0.056 0.000 1.041 149 V CA 1.553 63.880 62.300 0.045 0.000 1.025 149 V CB -0.890 30.951 31.823 0.031 0.000 0.656 149 V HN 0.458 nan 8.190 nan 0.000 0.451 150 W N 1.044 122.244 121.300 -0.167 0.000 2.333 150 W HA -0.184 4.476 4.660 0.000 0.000 0.316 150 W C 2.581 178.956 176.519 -0.239 0.000 1.215 150 W CA 1.887 59.074 57.345 -0.264 0.000 1.278 150 W CB -0.598 28.617 29.460 -0.409 0.000 1.154 150 W HN 0.319 nan 8.180 nan 0.000 0.486 151 H N -0.357 118.575 119.070 -0.231 0.000 2.559 151 H HA 0.130 4.686 4.556 0.000 0.000 0.273 151 H C 1.851 177.044 175.328 -0.225 0.000 1.000 151 H CA 1.285 57.112 56.048 -0.368 0.000 1.195 151 H CB -0.683 28.946 29.762 -0.222 0.000 1.368 151 H HN 0.269 nan 8.280 nan 0.000 0.592 152 A N 0.017 122.806 122.820 -0.051 0.000 2.238 152 A HA 0.094 4.415 4.320 0.000 0.000 0.210 152 A C 1.145 178.693 177.584 -0.059 0.000 1.179 152 A CA -0.229 51.785 52.037 -0.037 0.000 0.827 152 A CB -0.012 18.984 19.000 -0.008 0.000 0.856 152 A HN 0.228 nan 8.150 nan 0.000 0.488 153 C N 1.750 120.987 119.300 -0.105 0.000 2.539 153 C HA 0.546 5.006 4.460 0.000 0.000 0.392 153 C C -1.882 173.044 174.990 -0.106 0.000 1.269 153 C CA -1.033 57.932 59.018 -0.088 0.000 2.250 153 C CB 0.736 28.427 27.740 -0.083 0.000 2.584 153 C HN 0.453 nan 8.230 nan 0.000 0.589 154 P HA 0.380 nan 4.420 nan 0.000 0.284 154 P C -0.754 176.535 177.300 -0.018 0.000 1.287 154 P CA -0.567 62.509 63.100 -0.040 0.000 0.824 154 P CB 0.319 32.011 31.700 -0.013 0.000 1.180 155 R N -0.347 120.162 120.500 0.016 0.000 3.251 155 R HA -0.210 4.130 4.340 0.000 0.000 0.249 155 R C 0.904 177.229 176.300 0.042 0.000 0.949 155 R CA 0.313 56.455 56.100 0.069 0.000 0.645 155 R CB -2.475 27.887 30.300 0.104 0.000 1.065 155 R HN 0.563 nan 8.270 nan 0.000 0.452 156 Q N -0.740 119.050 119.800 -0.016 0.000 2.443 156 Q HA -0.168 4.172 4.340 0.000 0.000 0.213 156 Q C 0.618 176.510 176.000 -0.180 0.000 0.982 156 Q CA 1.418 57.142 55.803 -0.132 0.000 0.894 156 Q CB 0.017 28.474 28.738 -0.469 0.000 0.947 156 Q HN 0.616 nan 8.270 nan 0.000 0.480 157 Y N -2.126 118.127 120.300 -0.079 0.000 2.467 157 Y HA 0.157 4.707 4.550 0.000 0.000 0.250 157 Y C -0.155 175.422 175.900 -0.538 0.000 1.155 157 Y CA -0.114 57.822 58.100 -0.273 0.000 1.249 157 Y CB 0.720 38.961 38.460 -0.365 0.000 1.146 157 Y HN 0.100 nan 8.280 nan 0.000 0.524 158 H N 0.122 119.287 119.070 0.157 0.000 2.380 158 H HA 0.355 4.911 4.556 0.000 0.000 0.231 158 H C -0.921 174.443 175.328 0.059 0.000 1.415 158 H CA -0.428 55.675 56.048 0.092 0.000 1.433 158 H CB 0.157 29.968 29.762 0.083 0.000 1.544 158 H HN 0.021 nan 8.280 nan 0.000 0.503 159 L N 2.082 123.369 121.223 0.107 0.000 2.367 159 L HA 0.177 4.517 4.340 0.000 0.000 0.275 159 L C 0.821 177.729 176.870 0.064 0.000 1.129 159 L CA -0.547 54.336 54.840 0.071 0.000 0.839 159 L CB 0.807 42.893 42.059 0.045 0.000 1.133 159 L HN 0.539 nan 8.230 nan 0.000 0.453 160 S N 2.199 117.929 115.700 0.050 0.000 2.576 160 S HA 0.160 4.630 4.470 0.000 0.000 0.272 160 S C 1.261 175.878 174.600 0.029 0.000 1.352 160 S CA -0.139 58.081 58.200 0.033 0.000 1.021 160 S CB 1.313 64.528 63.200 0.026 0.000 0.887 160 S HN 0.715 nan 8.310 nan 0.000 0.542 161 A N 2.300 125.132 122.820 0.020 0.000 1.940 161 A HA -0.143 4.177 4.320 0.000 0.000 0.219 161 A C 2.091 179.690 177.584 0.025 0.000 1.176 161 A CA 1.795 53.848 52.037 0.026 0.000 0.631 161 A CB -1.192 17.816 19.000 0.014 0.000 0.814 161 A HN 0.855 nan 8.150 nan 0.000 0.446 162 N N -0.038 118.673 118.700 0.018 0.000 2.120 162 N HA -0.131 4.610 4.740 0.000 0.000 0.188 162 N C 1.694 177.214 175.510 0.017 0.000 1.024 162 N CA 1.618 54.677 53.050 0.016 0.000 0.852 162 N CB -0.369 38.125 38.487 0.012 0.000 1.003 162 N HN 0.680 nan 8.380 nan 0.000 0.424 163 E N 0.468 120.680 120.200 0.020 0.000 2.028 163 E HA -0.062 4.288 4.350 0.000 0.000 0.191 163 E C 2.084 178.694 176.600 0.016 0.000 0.988 163 E CA 0.617 57.030 56.400 0.022 0.000 0.799 163 E CB -0.143 29.576 29.700 0.031 0.000 0.755 163 E HN 0.291 nan 8.360 nan 0.000 0.447 164 I N 1.847 122.426 120.570 0.015 0.000 2.145 164 I HA -0.354 3.816 4.170 0.000 0.000 0.244 164 I C 2.144 178.255 176.117 -0.009 0.000 1.075 164 I CA 1.069 62.367 61.300 -0.002 0.000 1.332 164 I CB -0.416 37.606 38.000 0.037 0.000 1.033 164 I HN 0.148 nan 8.210 nan 0.000 0.410 165 N N 0.166 118.872 118.700 0.010 0.000 2.270 165 N HA -0.188 4.552 4.740 0.000 0.000 0.181 165 N C 1.832 177.342 175.510 -0.000 0.000 1.016 165 N CA 0.961 54.016 53.050 0.008 0.000 0.870 165 N CB -0.210 38.287 38.487 0.017 0.000 0.979 165 N HN 0.483 nan 8.380 nan 0.000 0.431 166 Q N 0.505 120.306 119.800 0.002 0.000 2.119 166 Q HA -0.021 4.320 4.340 0.000 0.000 0.201 166 Q C 1.994 177.991 176.000 -0.005 0.000 0.972 166 Q CA 0.796 56.600 55.803 0.002 0.000 0.847 166 Q CB 0.121 28.863 28.738 0.008 0.000 0.903 166 Q HN 0.356 nan 8.270 nan 0.000 0.433 167 I N 0.980 121.539 120.570 -0.018 0.000 2.193 167 I HA -0.277 3.893 4.170 0.000 0.000 0.240 167 I C 2.412 178.492 176.117 -0.061 0.000 1.084 167 I CA 0.990 62.264 61.300 -0.043 0.000 1.365 167 I CB -0.388 37.561 38.000 -0.084 0.000 1.064 167 I HN 0.317 nan 8.210 nan 0.000 0.410 168 I N -0.856 119.674 120.570 -0.066 0.000 2.394 168 I HA -0.181 3.989 4.170 0.000 0.000 0.251 168 I C 1.719 177.827 176.117 -0.015 0.000 1.136 168 I CA 1.615 62.887 61.300 -0.047 0.000 1.425 168 I CB -0.669 37.306 38.000 -0.042 0.000 1.079 168 I HN 0.232 nan 8.210 nan 0.000 0.425 169 N N 2.306 120.999 118.700 -0.010 0.000 2.457 169 N HA 0.121 4.862 4.740 0.000 0.000 0.180 169 N C 1.256 176.766 175.510 -0.000 0.000 1.050 169 N CA 0.830 53.878 53.050 -0.002 0.000 0.906 169 N CB -0.275 38.212 38.487 0.001 0.000 0.968 169 N HN 0.530 nan 8.380 nan 0.000 0.445 170 A N 0.000 122.819 122.820 -0.002 0.000 2.254 170 A HA 0.000 4.320 4.320 0.000 0.000 0.244 170 A CA 0.000 52.039 52.037 0.003 0.000 0.836 170 A CB 0.000 19.002 19.000 0.004 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486