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 2zjq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGILGTKIG MTQIWKNDRA IPVTVVLAGP CPIVQRKTAQ TDGYEAVQIG DATA SEQUENCE YAPKAERKVN KPMQGHFAKA GVAPTRILRE FRGFAPDGDS VNVDIFAEGE DATA SEQUENCE KIDATGTSKG KGTQGVMKRW NFAGGPASHG SKKWHRRPGS IGQRKTPGRV DATA SEQUENCE YKGKRMAGHM GMERVTVQNL EVVEIRAGEN LILVKGAIPG ANGGLVVLRS DATA SEQUENCE AAKAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.468 176.300 0.280 0.000 1.140 1 M CA 0.000 55.437 55.300 0.229 0.000 0.988 1 M CB 0.000 32.720 32.600 0.200 0.000 1.302 2 K N 1.668 122.256 120.400 0.312 0.000 2.323 2 K HA 0.403 4.723 4.320 0.000 0.000 0.259 2 K C 0.050 176.665 176.600 0.025 0.000 0.993 2 K CA 1.214 57.677 56.287 0.294 0.000 0.866 2 K CB -0.023 32.684 32.500 0.346 0.000 0.997 2 K HN 0.675 nan 8.250 nan 0.000 0.524 3 G N -0.058 108.546 108.800 -0.327 0.000 2.347 3 G HA2 0.355 4.315 3.960 0.000 0.000 0.303 3 G HA3 0.355 4.315 3.960 0.000 0.000 0.303 3 G C -1.908 172.477 174.900 -0.859 0.000 1.481 3 G CA -0.872 44.018 45.100 -0.350 0.000 0.914 3 G HN 0.524 nan 8.290 nan 0.000 0.638 4 I N -0.378 119.891 120.570 -0.501 0.000 2.918 4 I HA 0.588 4.758 4.170 0.000 0.000 0.301 4 I C -1.024 174.998 176.117 -0.158 0.000 1.312 4 I CA -1.112 59.912 61.300 -0.460 0.000 1.007 4 I CB 1.927 39.681 38.000 -0.410 0.000 1.281 4 I HN 0.534 nan 8.210 nan 0.000 0.440 5 L N 4.220 125.365 121.223 -0.130 0.000 2.439 5 L HA 0.829 5.169 4.340 0.000 0.000 0.261 5 L C 0.545 177.202 176.870 -0.355 0.000 1.153 5 L CA 0.310 55.050 54.840 -0.167 0.000 0.808 5 L CB 1.261 43.204 42.059 -0.193 0.000 1.126 5 L HN 0.734 nan 8.230 nan 0.000 0.460 6 G N -0.431 108.087 108.800 -0.469 0.000 2.606 6 G HA2 0.605 4.565 3.960 0.000 0.000 0.300 6 G HA3 0.605 4.565 3.960 0.000 0.000 0.300 6 G C -1.587 173.102 174.900 -0.352 0.000 1.360 6 G CA -0.409 44.444 45.100 -0.412 0.000 0.783 6 G HN 0.429 nan 8.290 nan 0.000 0.484 7 T N 0.381 114.878 114.554 -0.095 0.000 2.863 7 T HA 0.505 4.855 4.350 0.000 0.000 0.285 7 T C 0.098 174.809 174.700 0.020 0.000 1.009 7 T CA -0.569 61.542 62.100 0.019 0.000 0.989 7 T CB 1.952 70.916 68.868 0.161 0.000 1.004 7 T HN 0.645 nan 8.240 nan 0.000 0.455 8 K N 1.818 122.228 120.400 0.016 0.000 2.149 8 K HA 0.447 4.767 4.320 0.000 0.000 0.245 8 K C 0.118 176.732 176.600 0.023 0.000 1.024 8 K CA -0.121 56.173 56.287 0.012 0.000 0.899 8 K CB 0.299 32.802 32.500 0.005 0.000 1.038 8 K HN 0.566 nan 8.250 nan 0.000 0.496 9 I N -0.473 120.107 120.570 0.017 0.000 5.242 9 I HA 0.206 4.376 4.170 0.000 0.000 0.360 9 I C 0.297 176.420 176.117 0.010 0.000 1.201 9 I CA 0.065 61.377 61.300 0.019 0.000 1.527 9 I CB 1.354 39.368 38.000 0.024 0.000 1.769 9 I HN 0.885 nan 8.210 nan 0.000 0.603 10 G N 1.905 110.707 108.800 0.003 0.000 2.339 10 G HA2 0.206 4.166 3.960 0.000 0.000 0.381 10 G HA3 0.206 4.166 3.960 0.000 0.000 0.381 10 G C -1.291 173.603 174.900 -0.010 0.000 1.400 10 G CA -0.837 44.261 45.100 -0.003 0.000 1.002 10 G HN -0.084 nan 8.290 nan 0.000 0.633 11 M N -0.022 119.567 119.600 -0.018 0.000 2.705 11 M HA 0.861 5.341 4.480 0.000 0.000 0.311 11 M C 0.364 176.644 176.300 -0.033 0.000 1.214 11 M CA -0.736 54.547 55.300 -0.029 0.000 0.920 11 M CB 2.436 35.014 32.600 -0.035 0.000 1.687 11 M HN 0.832 nan 8.290 nan 0.000 0.481 12 T N -0.777 113.747 114.554 -0.050 0.000 2.658 12 T HA 0.240 4.590 4.350 0.000 0.000 0.305 12 T C -1.962 172.674 174.700 -0.107 0.000 1.551 12 T CA -0.715 61.350 62.100 -0.058 0.000 0.985 12 T CB 1.693 70.541 68.868 -0.033 0.000 1.731 12 T HN 0.686 nan 8.240 nan 0.000 0.486 13 Q N 0.844 120.560 119.800 -0.139 0.000 2.230 13 Q HA 0.745 5.085 4.340 0.000 0.000 0.253 13 Q C -0.942 174.879 176.000 -0.297 0.000 0.919 13 Q CA -0.540 55.089 55.803 -0.289 0.000 0.908 13 Q CB 1.575 30.074 28.738 -0.399 0.000 1.245 13 Q HN 0.484 nan 8.270 nan 0.000 0.437 14 I N 1.177 121.490 120.570 -0.429 0.000 2.710 14 I HA 0.257 4.427 4.170 0.000 0.000 0.290 14 I C -1.274 174.661 176.117 -0.304 0.000 1.318 14 I CA -0.663 60.500 61.300 -0.229 0.000 1.045 14 I CB 1.960 39.909 38.000 -0.084 0.000 1.307 14 I HN 0.477 nan 8.210 nan 0.000 0.424 15 W N 5.550 126.852 121.300 0.003 0.000 2.349 15 W HA 0.409 5.069 4.660 0.000 0.000 0.309 15 W C -0.071 176.450 176.519 0.003 0.000 1.083 15 W CA -0.741 56.606 57.345 0.002 0.000 1.224 15 W CB 1.809 31.271 29.460 0.002 0.000 1.256 15 W HN 0.257 nan 8.180 nan 0.000 0.461 16 K N 4.353 124.860 120.400 0.179 0.000 2.414 16 K HA 0.177 4.497 4.320 0.000 0.000 0.251 16 K C -0.050 176.626 176.600 0.126 0.000 1.037 16 K CA 0.094 56.451 56.287 0.116 0.000 0.980 16 K CB 0.240 32.775 32.500 0.058 0.000 1.280 16 K HN 0.590 nan 8.250 nan 0.000 0.451 17 N N 1.862 120.636 118.700 0.124 0.000 2.565 17 N HA -0.220 4.520 4.740 0.000 0.000 0.211 17 N C -0.583 174.997 175.510 0.118 0.000 0.643 17 N CA 1.701 54.807 53.050 0.093 0.000 1.644 17 N CB -0.879 37.650 38.487 0.070 0.000 1.614 17 N HN 0.614 nan 8.380 nan 0.000 0.371 18 D N 0.293 120.770 120.400 0.128 0.000 2.527 18 D HA 0.200 4.840 4.640 0.000 0.000 0.224 18 D C -0.537 175.912 176.300 0.248 0.000 1.217 18 D CA -0.032 54.054 54.000 0.145 0.000 0.819 18 D CB 0.308 41.146 40.800 0.063 0.000 1.061 18 D HN 0.495 nan 8.370 nan 0.000 0.515 19 R N 0.355 120.996 120.500 0.235 0.000 2.288 19 R HA 0.775 5.115 4.340 0.000 0.000 0.326 19 R C -0.219 176.149 176.300 0.113 0.000 0.959 19 R CA -0.772 55.432 56.100 0.173 0.000 0.834 19 R CB 1.277 31.623 30.300 0.077 0.000 1.157 19 R HN -0.171 nan 8.270 nan 0.000 0.470 20 A N 5.299 128.114 122.820 -0.008 0.000 2.477 20 A HA 0.397 4.717 4.320 0.000 0.000 0.246 20 A C -0.076 177.299 177.584 -0.348 0.000 1.078 20 A CA -0.259 51.395 52.037 -0.638 0.000 0.770 20 A CB 0.024 18.564 19.000 -0.766 0.000 1.011 20 A HN 0.823 nan 8.150 nan 0.000 0.494 21 I N 3.597 123.941 120.570 -0.376 0.000 2.619 21 I HA 0.375 4.545 4.170 0.000 0.000 0.292 21 I C -2.423 173.563 176.117 -0.218 0.000 1.100 21 I CA -2.176 58.995 61.300 -0.214 0.000 1.043 21 I CB 2.684 40.606 38.000 -0.130 0.000 1.239 21 I HN 0.474 nan 8.210 nan 0.000 0.420 22 P HA 0.325 nan 4.420 nan 0.000 0.281 22 P C -1.075 176.165 177.300 -0.100 0.000 1.249 22 P CA -0.323 62.696 63.100 -0.135 0.000 0.810 22 P CB 1.819 33.456 31.700 -0.104 0.000 1.008 23 V N -1.905 117.959 119.914 -0.084 0.000 2.888 23 V HA 0.543 4.663 4.120 0.000 0.000 0.309 23 V C -0.507 175.561 176.094 -0.043 0.000 1.114 23 V CA -0.578 61.687 62.300 -0.059 0.000 0.940 23 V CB 1.681 33.472 31.823 -0.054 0.000 1.021 23 V HN 0.401 nan 8.190 nan 0.000 0.426 24 T N 3.632 118.166 114.554 -0.033 0.000 2.753 24 T HA 0.478 4.828 4.350 0.000 0.000 0.297 24 T C -0.059 174.633 174.700 -0.013 0.000 0.981 24 T CA -0.175 61.911 62.100 -0.023 0.000 0.956 24 T CB 0.904 69.758 68.868 -0.023 0.000 0.936 24 T HN 0.763 nan 8.240 nan 0.000 0.463 25 V N 5.744 125.653 119.914 -0.007 0.000 2.421 25 V HA 0.217 4.337 4.120 0.000 0.000 0.271 25 V C 0.433 176.534 176.094 0.011 0.000 1.031 25 V CA -0.349 61.953 62.300 0.004 0.000 1.032 25 V CB 0.127 31.954 31.823 0.007 0.000 1.009 25 V HN 0.586 nan 8.190 nan 0.000 0.477 26 V N 6.090 126.014 119.914 0.018 0.000 2.769 26 V HA 0.561 4.681 4.120 0.000 0.000 0.312 26 V C -0.255 175.860 176.094 0.034 0.000 1.058 26 V CA -0.803 61.511 62.300 0.022 0.000 0.952 26 V CB 2.143 33.979 31.823 0.021 0.000 1.019 26 V HN 0.759 nan 8.190 nan 0.000 0.445 27 L N 3.061 124.308 121.223 0.040 0.000 2.342 27 L HA 0.831 5.171 4.340 0.000 0.000 0.276 27 L C 0.137 177.040 176.870 0.056 0.000 0.997 27 L CA -0.445 54.431 54.840 0.061 0.000 0.838 27 L CB 1.295 43.406 42.059 0.086 0.000 1.224 27 L HN 0.760 nan 8.230 nan 0.000 0.416 28 A N 4.590 127.436 122.820 0.043 0.000 3.173 28 A HA 0.582 4.902 4.320 0.000 0.000 0.304 28 A C 0.802 178.427 177.584 0.068 0.000 1.318 28 A CA 0.003 52.043 52.037 0.005 0.000 1.069 28 A CB -0.402 18.588 19.000 -0.017 0.000 1.147 28 A HN 0.880 nan 8.150 nan 0.000 0.547 29 G N 2.236 111.167 108.800 0.217 0.000 2.905 29 G HA2 0.222 4.182 3.960 0.000 0.000 0.233 29 G HA3 0.222 4.182 3.960 0.000 0.000 0.233 29 G C -2.062 172.921 174.900 0.139 0.000 1.243 29 G CA -0.451 44.782 45.100 0.222 0.000 0.856 29 G HN 0.485 nan 8.290 nan 0.000 0.594 30 P HA 0.165 nan 4.420 nan 0.000 0.271 30 P C -0.421 176.915 177.300 0.061 0.000 1.216 30 P CA -0.144 62.976 63.100 0.032 0.000 0.771 30 P CB 0.837 32.542 31.700 0.008 0.000 0.864 31 C N 5.591 124.912 119.300 0.036 0.000 2.382 31 C HA 0.504 4.964 4.460 0.000 0.000 0.327 31 C C -2.028 172.984 174.990 0.036 0.000 1.250 31 C CA -1.532 57.521 59.018 0.059 0.000 1.707 31 C CB 1.201 28.956 27.740 0.024 0.000 2.272 31 C HN 0.519 nan 8.230 nan 0.000 0.506 32 P HA 0.434 nan 4.420 nan 0.000 0.276 32 P C -0.965 176.379 177.300 0.073 0.000 1.261 32 P CA -0.207 62.917 63.100 0.040 0.000 0.800 32 P CB 0.492 32.203 31.700 0.018 0.000 1.066 33 I N 1.257 121.870 120.570 0.072 0.000 2.420 33 I HA 0.151 4.321 4.170 0.000 0.000 0.282 33 I C 0.727 176.897 176.117 0.090 0.000 1.019 33 I CA -0.670 60.686 61.300 0.094 0.000 1.130 33 I CB 1.605 39.656 38.000 0.085 0.000 1.262 33 I HN 0.115 nan 8.210 nan 0.000 0.454 34 V N 2.533 122.517 119.914 0.118 0.000 3.271 34 V HA 0.407 4.527 4.120 0.000 0.000 0.327 34 V C -0.004 176.088 176.094 -0.003 0.000 1.389 34 V CA 0.163 62.508 62.300 0.075 0.000 1.156 34 V CB -0.023 31.902 31.823 0.169 0.000 1.103 34 V HN 0.934 nan 8.190 nan 0.000 0.453 35 Q N 0.869 120.700 119.800 0.052 0.000 3.155 35 Q HA 0.252 4.592 4.340 0.000 0.000 0.186 35 Q C -1.424 174.613 176.000 0.062 0.000 0.949 35 Q CA -0.310 55.526 55.803 0.054 0.000 1.252 35 Q CB 0.885 29.694 28.738 0.118 0.000 1.715 35 Q HN 0.644 nan 8.270 nan 0.000 0.608 36 R N 3.575 124.097 120.500 0.036 0.000 2.230 36 R HA 0.353 4.693 4.340 0.000 0.000 0.337 36 R C -0.480 175.808 176.300 -0.020 0.000 1.063 36 R CA -0.681 55.435 56.100 0.027 0.000 0.935 36 R CB 0.859 31.173 30.300 0.024 0.000 1.121 36 R HN 0.247 nan 8.270 nan 0.000 0.486 37 K N 2.325 122.689 120.400 -0.060 0.000 2.249 37 K HA 0.205 4.525 4.320 0.000 0.000 0.280 37 K C -0.062 176.428 176.600 -0.184 0.000 1.033 37 K CA 0.040 56.214 56.287 -0.189 0.000 0.946 37 K CB 1.531 33.799 32.500 -0.385 0.000 1.005 37 K HN 0.370 nan 8.250 nan 0.000 0.469 38 T N 0.640 115.090 114.554 -0.173 0.000 2.886 38 T HA 0.274 4.624 4.350 0.000 0.000 0.292 38 T C -0.300 174.345 174.700 -0.092 0.000 1.012 38 T CA -0.695 61.342 62.100 -0.104 0.000 0.982 38 T CB 1.656 70.494 68.868 -0.050 0.000 1.018 38 T HN 0.534 nan 8.240 nan 0.000 0.451 39 A N 2.725 125.523 122.820 -0.036 0.000 3.125 39 A HA 0.249 4.569 4.320 0.000 0.000 0.272 39 A C 0.946 178.534 177.584 0.007 0.000 1.976 39 A CA 0.523 52.569 52.037 0.015 0.000 1.502 39 A CB -0.645 18.387 19.000 0.053 0.000 0.959 39 A HN 0.842 nan 8.150 nan 0.000 0.608 40 Q N -0.402 119.393 119.800 -0.009 0.000 1.321 40 Q HA -0.087 4.253 4.340 0.000 0.000 0.129 40 Q C 0.770 176.763 176.000 -0.011 0.000 0.724 40 Q CA 1.074 56.874 55.803 -0.004 0.000 0.623 40 Q CB -0.135 28.600 28.738 -0.005 0.000 1.107 40 Q HN 0.821 nan 8.270 nan 0.000 0.324 41 T N -3.677 110.861 114.554 -0.027 0.000 3.358 41 T HA 0.192 4.542 4.350 0.000 0.000 0.263 41 T C 0.810 175.493 174.700 -0.029 0.000 0.998 41 T CA 0.597 62.680 62.100 -0.029 0.000 1.130 41 T CB -0.080 68.763 68.868 -0.042 0.000 1.165 41 T HN 0.068 nan 8.240 nan 0.000 0.426 42 D N 1.574 121.931 120.400 -0.072 0.000 2.424 42 D HA 0.315 4.955 4.640 0.000 0.000 0.220 42 D C 1.405 177.739 176.300 0.057 0.000 1.150 42 D CA 0.537 54.504 54.000 -0.055 0.000 0.831 42 D CB 0.491 41.151 40.800 -0.233 0.000 0.981 42 D HN 0.722 nan 8.370 nan 0.000 0.500 43 G N 1.910 110.739 108.800 0.047 0.000 2.205 43 G HA2 -0.320 3.640 3.960 0.000 0.000 0.269 43 G HA3 -0.320 3.640 3.960 0.000 0.000 0.269 43 G C 0.131 175.148 174.900 0.194 0.000 0.977 43 G CA 1.346 46.512 45.100 0.110 0.000 0.652 43 G HN 0.548 nan 8.290 nan 0.000 0.539 44 Y N -1.883 118.430 120.300 0.021 0.000 2.552 44 Y HA 0.737 5.287 4.550 0.000 0.000 0.337 44 Y C -0.544 175.378 175.900 0.036 0.000 1.094 44 Y CA -1.827 56.288 58.100 0.026 0.000 1.028 44 Y CB 0.902 39.377 38.460 0.024 0.000 1.321 44 Y HN 0.028 nan 8.280 nan 0.000 0.456 45 E N 2.362 122.627 120.200 0.108 0.000 2.313 45 E HA 0.686 5.036 4.350 0.000 0.000 0.276 45 E C -0.491 176.172 176.600 0.104 0.000 1.031 45 E CA 0.003 56.423 56.400 0.033 0.000 0.857 45 E CB 1.608 31.355 29.700 0.079 0.000 1.040 45 E HN 0.988 nan 8.360 nan 0.000 0.408 46 A N 1.561 124.401 122.820 0.033 0.000 2.452 46 A HA 0.498 4.818 4.320 0.000 0.000 0.294 46 A C -1.422 176.237 177.584 0.125 0.000 1.010 46 A CA -0.678 51.446 52.037 0.145 0.000 0.613 46 A CB 0.731 19.875 19.000 0.239 0.000 1.363 46 A HN 0.246 nan 8.150 nan 0.000 0.463 47 V N -0.219 119.824 119.914 0.216 0.000 3.102 47 V HA 0.777 4.897 4.120 0.000 0.000 0.312 47 V C -0.342 175.884 176.094 0.220 0.000 1.135 47 V CA -0.544 61.887 62.300 0.219 0.000 1.022 47 V CB 1.971 33.986 31.823 0.320 0.000 1.056 47 V HN 0.955 nan 8.190 nan 0.000 0.436 48 Q N 1.687 121.601 119.800 0.191 0.000 2.320 48 Q HA 0.626 4.966 4.340 0.000 0.000 0.268 48 Q C -1.524 174.599 176.000 0.206 0.000 1.023 48 Q CA -0.275 55.645 55.803 0.196 0.000 0.744 48 Q CB 1.904 30.744 28.738 0.169 0.000 1.246 48 Q HN 0.780 nan 8.270 nan 0.000 0.462 49 I N 1.679 122.393 120.570 0.240 0.000 2.924 49 I HA 0.718 4.888 4.170 0.000 0.000 0.316 49 I C 0.298 176.552 176.117 0.227 0.000 1.014 49 I CA -0.526 60.894 61.300 0.200 0.000 1.106 49 I CB 1.761 39.868 38.000 0.178 0.000 1.311 49 I HN 0.733 nan 8.210 nan 0.000 0.502 50 G N 1.407 110.327 108.800 0.201 0.000 2.714 50 G HA2 0.429 4.389 3.960 0.000 0.000 0.292 50 G HA3 0.429 4.389 3.960 0.000 0.000 0.292 50 G C -1.509 173.539 174.900 0.248 0.000 1.308 50 G CA -0.075 45.159 45.100 0.224 0.000 0.964 50 G HN 0.536 nan 8.290 nan 0.000 0.484 51 Y N -0.031 120.301 120.300 0.052 0.000 2.548 51 Y HA 0.678 5.228 4.550 0.000 0.000 0.098 51 Y C 1.346 177.245 175.900 -0.001 0.000 0.926 51 Y CA 0.644 58.760 58.100 0.026 0.000 1.821 51 Y CB 0.105 38.592 38.460 0.046 0.000 1.139 51 Y HN 0.827 nan 8.280 nan 0.000 0.219 52 A N 3.917 126.350 122.820 -0.644 0.000 2.577 52 A HA 0.304 4.625 4.320 0.000 0.000 0.233 52 A C -2.377 175.028 177.584 -0.298 0.000 1.076 52 A CA -0.094 51.586 52.037 -0.594 0.000 0.767 52 A CB -1.294 17.544 19.000 -0.269 0.000 1.017 52 A HN 0.363 nan 8.150 nan 0.000 0.511 53 P HA 0.491 nan 4.420 nan 0.000 0.297 53 P C -1.002 176.221 177.300 -0.129 0.000 1.307 53 P CA -0.516 62.474 63.100 -0.183 0.000 0.773 53 P CB 1.094 32.699 31.700 -0.159 0.000 1.265 54 K N -1.036 119.296 120.400 -0.114 0.000 2.557 54 K HA 0.580 4.900 4.320 0.000 0.000 0.257 54 K C -1.192 175.374 176.600 -0.058 0.000 0.933 54 K CA -0.728 55.519 56.287 -0.067 0.000 0.820 54 K CB 1.919 34.395 32.500 -0.040 0.000 1.330 54 K HN 0.528 nan 8.250 nan 0.000 0.432 55 A N 2.561 125.361 122.820 -0.035 0.000 2.425 55 A HA 0.151 4.471 4.320 0.000 0.000 0.249 55 A C 0.421 177.997 177.584 -0.013 0.000 1.084 55 A CA 0.066 52.087 52.037 -0.026 0.000 0.781 55 A CB 0.232 19.222 19.000 -0.017 0.000 1.019 55 A HN 0.916 nan 8.150 nan 0.000 0.490 56 E N 0.657 120.851 120.200 -0.011 0.000 2.338 56 E HA -0.179 4.171 4.350 0.000 0.000 0.197 56 E C 1.845 178.453 176.600 0.014 0.000 1.007 56 E CA 1.205 57.609 56.400 0.006 0.000 0.849 56 E CB -0.078 29.624 29.700 0.003 0.000 0.774 56 E HN 0.796 nan 8.360 nan 0.000 0.506 57 R N 0.859 121.363 120.500 0.007 0.000 2.280 57 R HA -0.011 4.329 4.340 0.000 0.000 0.207 57 R C 1.429 177.737 176.300 0.014 0.000 1.043 57 R CA 0.986 57.092 56.100 0.009 0.000 1.006 57 R CB 0.000 30.302 30.300 0.004 0.000 0.885 57 R HN 0.011 nan 8.270 nan 0.000 0.467 58 K N 0.665 121.075 120.400 0.017 0.000 2.313 58 K HA 0.160 4.480 4.320 0.000 0.000 0.197 58 K C 0.107 176.730 176.600 0.037 0.000 1.061 58 K CA 0.086 56.387 56.287 0.023 0.000 0.980 58 K CB 0.741 33.253 32.500 0.019 0.000 0.888 58 K HN -0.101 nan 8.250 nan 0.000 0.502 59 V N 4.489 124.432 119.914 0.047 0.000 2.441 59 V HA -0.087 4.033 4.120 0.000 0.000 0.279 59 V C -0.081 176.053 176.094 0.068 0.000 0.990 59 V CA -0.128 62.218 62.300 0.076 0.000 1.116 59 V CB -1.164 30.715 31.823 0.093 0.000 0.977 59 V HN 0.309 nan 8.190 nan 0.000 0.470 60 N N 3.835 122.574 118.700 0.065 0.000 2.206 60 N HA -0.063 4.677 4.740 0.000 0.000 0.226 60 N C 1.105 176.646 175.510 0.051 0.000 1.272 60 N CA 0.220 53.298 53.050 0.047 0.000 0.863 60 N CB 0.386 38.896 38.487 0.039 0.000 1.092 60 N HN 0.691 nan 8.380 nan 0.000 0.440 61 K N 1.262 121.684 120.400 0.036 0.000 2.001 61 K HA -0.018 4.302 4.320 0.000 0.000 0.208 61 K C -1.005 175.618 176.600 0.038 0.000 1.048 61 K CA 1.114 57.422 56.287 0.036 0.000 0.932 61 K CB -0.814 31.700 32.500 0.024 0.000 0.715 61 K HN 0.395 nan 8.250 nan 0.000 0.437 62 P HA -0.155 nan 4.420 nan 0.000 0.215 62 P C 1.239 178.553 177.300 0.023 0.000 1.153 62 P CA 1.235 64.344 63.100 0.015 0.000 0.853 62 P CB 0.047 31.744 31.700 -0.005 0.000 0.788 63 M N -0.940 118.678 119.600 0.030 0.000 2.213 63 M HA -0.169 4.311 4.480 0.000 0.000 0.263 63 M C 2.066 178.435 176.300 0.115 0.000 1.062 63 M CA 1.723 57.044 55.300 0.035 0.000 1.105 63 M CB -1.527 31.121 32.600 0.080 0.000 1.385 63 M HN 0.079 nan 8.290 nan 0.000 0.417 64 Q N -0.691 119.191 119.800 0.136 0.000 2.030 64 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 64 Q C 2.121 178.202 176.000 0.135 0.000 0.986 64 Q CA 1.715 57.616 55.803 0.164 0.000 0.843 64 Q CB -0.538 28.262 28.738 0.103 0.000 0.904 64 Q HN 0.659 nan 8.270 nan 0.000 0.420 65 G N -0.062 108.789 108.800 0.086 0.000 2.476 65 G HA2 -0.359 3.601 3.960 0.000 0.000 0.218 65 G HA3 -0.359 3.601 3.960 0.000 0.000 0.218 65 G C 1.103 176.045 174.900 0.069 0.000 1.164 65 G CA 1.513 46.654 45.100 0.067 0.000 0.768 65 G HN 0.411 nan 8.290 nan 0.000 0.560 66 H N -0.090 118.942 119.070 -0.062 0.000 2.319 66 H HA -0.029 4.527 4.556 0.000 0.000 0.299 66 H C 2.155 177.421 175.328 -0.103 0.000 1.092 66 H CA 1.576 57.539 56.048 -0.141 0.000 1.302 66 H CB -0.326 29.258 29.762 -0.297 0.000 1.373 66 H HN 0.310 nan 8.280 nan 0.000 0.497 67 F N 0.147 120.051 119.950 -0.077 0.000 2.163 67 F HA 0.101 4.628 4.527 0.000 0.000 0.297 67 F C 2.780 178.523 175.800 -0.094 0.000 1.094 67 F CA 1.021 58.942 58.000 -0.132 0.000 1.290 67 F CB -1.099 37.881 39.000 -0.033 0.000 1.017 67 F HN 0.323 nan 8.300 nan 0.000 0.483 68 A N -0.454 122.456 122.820 0.151 0.000 1.972 68 A HA -0.181 4.139 4.320 0.000 0.000 0.219 68 A C 2.153 179.756 177.584 0.032 0.000 1.169 68 A CA 1.190 53.273 52.037 0.078 0.000 0.635 68 A CB -0.588 18.452 19.000 0.066 0.000 0.810 68 A HN 0.068 nan 8.150 nan 0.000 0.446 69 K N -0.549 119.852 120.400 0.003 0.000 2.589 69 K HA -0.020 4.300 4.320 0.000 0.000 0.195 69 K C 1.013 177.597 176.600 -0.026 0.000 1.040 69 K CA 0.954 57.230 56.287 -0.018 0.000 0.950 69 K CB -0.268 32.211 32.500 -0.035 0.000 0.781 69 K HN 0.543 nan 8.250 nan 0.000 0.486 70 A N -1.547 121.265 122.820 -0.014 0.000 2.733 70 A HA 0.308 4.628 4.320 0.000 0.000 0.232 70 A C 0.738 178.329 177.584 0.012 0.000 1.251 70 A CA 0.465 52.499 52.037 -0.004 0.000 1.015 70 A CB 0.448 19.441 19.000 -0.011 0.000 1.291 70 A HN 0.142 nan 8.150 nan 0.000 0.595 71 G N -0.064 108.749 108.800 0.021 0.000 2.372 71 G HA2 -0.147 3.813 3.960 0.000 0.000 0.297 71 G HA3 -0.147 3.813 3.960 0.000 0.000 0.297 71 G C 0.616 175.520 174.900 0.005 0.000 1.005 71 G CA 0.588 45.698 45.100 0.016 0.000 1.173 71 G HN 0.810 nan 8.290 nan 0.000 0.511 72 V N 0.086 120.007 119.914 0.011 0.000 2.602 72 V HA 0.727 4.847 4.120 0.000 0.000 0.235 72 V C 1.539 177.569 176.094 -0.106 0.000 1.087 72 V CA 1.870 64.149 62.300 -0.035 0.000 1.117 72 V CB 0.038 31.853 31.823 -0.013 0.000 0.820 72 V HN 2.377 nan 8.190 nan 0.000 0.490 73 A N -0.185 122.522 122.820 -0.189 0.000 1.458 73 A HA 0.202 4.522 4.320 0.000 0.000 0.360 73 A C -2.554 174.751 177.584 -0.464 0.000 0.368 73 A CA -1.052 50.847 52.037 -0.230 0.000 1.102 73 A CB -2.103 16.801 19.000 -0.160 0.000 1.862 73 A HN 0.362 nan 8.150 nan 0.000 0.597 74 P HA -0.125 nan 4.420 nan 0.000 0.254 74 P C 1.146 178.049 177.300 -0.661 0.000 1.094 74 P CA 1.735 64.337 63.100 -0.830 0.000 0.763 74 P CB 0.516 32.120 31.700 -0.161 0.000 0.670 75 T N 2.948 117.024 114.554 -0.798 0.000 2.980 75 T HA 0.027 4.377 4.350 0.000 0.000 0.239 75 T C 1.340 176.005 174.700 -0.058 0.000 1.011 75 T CA 1.190 63.118 62.100 -0.287 0.000 1.171 75 T CB -0.093 68.690 68.868 -0.142 0.000 0.873 75 T HN 0.652 nan 8.240 nan 0.000 0.431 76 R N -0.830 119.737 120.500 0.113 0.000 2.190 76 R HA -0.041 4.299 4.340 0.000 0.000 0.440 76 R C -1.214 175.177 176.300 0.153 0.000 0.343 76 R CA 0.481 56.655 56.100 0.123 0.000 1.389 76 R CB -1.613 28.712 30.300 0.042 0.000 1.977 76 R HN 0.473 nan 8.270 nan 0.000 0.263 77 I N 1.826 122.515 120.570 0.198 0.000 2.680 77 I HA 0.446 4.616 4.170 0.000 0.000 0.291 77 I C -0.977 175.284 176.117 0.240 0.000 1.244 77 I CA -0.929 60.491 61.300 0.201 0.000 1.042 77 I CB 2.183 40.318 38.000 0.226 0.000 1.277 77 I HN -0.006 nan 8.210 nan 0.000 0.423 78 L N 5.864 127.204 121.223 0.195 0.000 2.422 78 L HA 0.711 5.051 4.340 0.000 0.000 0.264 78 L C -0.810 176.131 176.870 0.119 0.000 0.984 78 L CA -0.803 54.155 54.840 0.197 0.000 0.819 78 L CB 2.254 44.433 42.059 0.200 0.000 1.330 78 L HN 0.443 nan 8.230 nan 0.000 0.410 79 R N 1.536 122.105 120.500 0.116 0.000 2.626 79 R HA 0.431 4.771 4.340 0.000 0.000 0.274 79 R C -1.179 175.083 176.300 -0.063 0.000 1.031 79 R CA -0.801 55.290 56.100 -0.016 0.000 0.898 79 R CB 2.456 32.711 30.300 -0.074 0.000 1.222 79 R HN 0.611 nan 8.270 nan 0.000 0.455 80 E N 1.554 121.635 120.200 -0.197 0.000 2.283 80 E HA 0.493 4.843 4.350 0.000 0.000 0.267 80 E C -0.721 175.560 176.600 -0.533 0.000 1.045 80 E CA -0.283 56.033 56.400 -0.141 0.000 0.884 80 E CB 1.085 30.787 29.700 0.004 0.000 1.106 80 E HN 0.208 nan 8.360 nan 0.000 0.408 81 F N 0.601 120.581 119.950 0.051 0.000 2.588 81 F HA 0.304 4.831 4.527 0.000 0.000 0.318 81 F C 0.152 176.021 175.800 0.114 0.000 1.155 81 F CA -0.952 57.064 58.000 0.027 0.000 0.967 81 F CB 1.417 40.351 39.000 -0.109 0.000 1.236 81 F HN 0.052 nan 8.300 nan 0.000 0.455 82 R N 1.181 121.838 120.500 0.260 0.000 2.357 82 R HA 0.466 4.806 4.340 0.000 0.000 0.296 82 R C 0.628 177.085 176.300 0.261 0.000 1.052 82 R CA 0.104 56.352 56.100 0.246 0.000 0.988 82 R CB 1.014 31.418 30.300 0.172 0.000 1.025 82 R HN 0.954 nan 8.270 nan 0.000 0.469 83 G N 2.617 111.558 108.800 0.235 0.000 2.350 83 G HA2 -0.297 3.663 3.960 0.000 0.000 0.298 83 G HA3 -0.297 3.663 3.960 0.000 0.000 0.298 83 G C -0.451 174.594 174.900 0.242 0.000 1.037 83 G CA 0.417 45.633 45.100 0.194 0.000 1.074 83 G HN 0.542 nan 8.290 nan 0.000 0.511 84 F N -0.381 119.622 119.950 0.089 0.000 2.679 84 F HA 0.870 5.397 4.527 0.000 0.000 0.341 84 F C 0.591 176.413 175.800 0.035 0.000 1.095 84 F CA 0.287 58.322 58.000 0.060 0.000 1.004 84 F CB 1.733 40.776 39.000 0.072 0.000 1.388 84 F HN 0.562 nan 8.300 nan 0.000 0.505 85 A N 0.414 122.698 122.820 -0.894 0.000 1.950 85 A HA 0.617 4.937 4.320 0.000 0.000 0.132 85 A C -2.479 174.882 177.584 -0.372 0.000 1.544 85 A CA 0.074 51.870 52.037 -0.402 0.000 2.723 85 A CB -0.867 17.972 19.000 -0.269 0.000 2.842 85 A HN 0.582 nan 8.150 nan 0.000 1.249 86 P HA -0.104 nan 4.420 nan 0.000 0.299 86 P C -1.543 175.706 177.300 -0.084 0.000 1.970 86 P CA 1.313 64.286 63.100 -0.211 0.000 1.766 86 P CB -0.255 31.330 31.700 -0.192 0.000 0.236 87 D N -0.587 119.785 120.400 -0.047 0.000 2.620 87 D HA 0.566 5.206 4.640 0.000 0.000 0.252 87 D C 0.806 177.103 176.300 -0.006 0.000 1.207 87 D CA 0.738 54.725 54.000 -0.021 0.000 0.884 87 D CB 1.292 42.076 40.800 -0.027 0.000 1.262 87 D HN 0.722 nan 8.370 nan 0.000 0.552 88 G N 2.895 111.699 108.800 0.007 0.000 2.780 88 G HA2 -0.117 3.843 3.960 0.000 0.000 0.237 88 G HA3 -0.117 3.843 3.960 0.000 0.000 0.237 88 G C -1.025 173.886 174.900 0.018 0.000 1.965 88 G CA -0.420 44.685 45.100 0.008 0.000 1.577 88 G HN 0.528 nan 8.290 nan 0.000 0.543 89 D N -0.371 120.042 120.400 0.021 0.000 2.706 89 D HA 0.538 5.178 4.640 0.000 0.000 0.225 89 D C -1.179 175.135 176.300 0.024 0.000 1.241 89 D CA 0.158 54.173 54.000 0.025 0.000 0.784 89 D CB 1.611 42.417 40.800 0.010 0.000 1.521 89 D HN 0.427 nan 8.370 nan 0.000 0.461 90 S N 0.996 116.708 115.700 0.021 0.000 2.422 90 S HA 0.605 5.075 4.470 0.000 0.000 0.298 90 S C -0.271 174.292 174.600 -0.063 0.000 1.118 90 S CA -0.395 57.800 58.200 -0.009 0.000 1.083 90 S CB 0.210 63.391 63.200 -0.032 0.000 0.971 90 S HN 0.231 nan 8.310 nan 0.000 0.478 91 V N 5.031 124.904 119.914 -0.068 0.000 3.177 91 V HA 0.470 4.590 4.120 0.000 0.000 0.319 91 V C 1.240 177.241 176.094 -0.154 0.000 1.125 91 V CA -1.002 61.247 62.300 -0.085 0.000 1.029 91 V CB 1.813 33.608 31.823 -0.047 0.000 1.119 91 V HN 0.897 nan 8.190 nan 0.000 0.452 92 N N 0.219 118.825 118.700 -0.158 0.000 2.424 92 N HA -0.043 4.697 4.740 0.000 0.000 0.178 92 N C 0.700 176.129 175.510 -0.135 0.000 1.060 92 N CA 0.349 53.257 53.050 -0.236 0.000 0.901 92 N CB 0.366 38.754 38.487 -0.164 0.000 0.979 92 N HN 0.469 nan 8.380 nan 0.000 0.451 93 V N 2.239 122.110 119.914 -0.073 0.000 2.694 93 V HA -0.091 4.029 4.120 0.000 0.000 0.306 93 V C 0.256 176.325 176.094 -0.042 0.000 1.054 93 V CA 1.061 63.340 62.300 -0.036 0.000 1.161 93 V CB -0.626 31.183 31.823 -0.023 0.000 0.916 93 V HN 0.418 nan 8.190 nan 0.000 0.490 94 D N 2.787 123.177 120.400 -0.016 0.000 2.527 94 D HA -0.252 4.388 4.640 0.000 0.000 0.160 94 D C 1.071 177.364 176.300 -0.013 0.000 1.646 94 D CA 1.976 55.972 54.000 -0.008 0.000 1.652 94 D CB -0.715 40.077 40.800 -0.014 0.000 1.337 94 D HN 0.480 nan 8.370 nan 0.000 0.432 95 I N -0.075 120.449 120.570 -0.077 0.000 2.060 95 I HA -0.097 4.073 4.170 0.000 0.000 0.233 95 I C 1.198 177.299 176.117 -0.026 0.000 1.054 95 I CA 1.647 62.858 61.300 -0.149 0.000 1.318 95 I CB -0.886 36.868 38.000 -0.411 0.000 1.054 95 I HN 0.037 nan 8.210 nan 0.000 0.395 96 F N 0.053 120.008 119.950 0.008 0.000 2.379 96 F HA 0.516 5.043 4.527 0.000 0.000 0.332 96 F C 0.360 176.164 175.800 0.006 0.000 1.096 96 F CA -0.986 57.017 58.000 0.005 0.000 1.105 96 F CB 1.259 40.256 39.000 -0.005 0.000 1.189 96 F HN 0.032 nan 8.300 nan 0.000 0.515 97 A N 2.423 125.375 122.820 0.219 0.000 2.343 97 A HA 0.340 4.660 4.320 0.000 0.000 0.316 97 A C -0.599 177.033 177.584 0.080 0.000 1.104 97 A CA -0.747 51.359 52.037 0.115 0.000 0.768 97 A CB 0.636 19.686 19.000 0.084 0.000 1.213 97 A HN 0.795 nan 8.150 nan 0.000 0.456 98 E N 0.662 120.899 120.200 0.062 0.000 2.868 98 E HA 0.195 4.545 4.350 0.000 0.000 0.246 98 E C 1.220 177.836 176.600 0.027 0.000 0.962 98 E CA 1.710 58.134 56.400 0.040 0.000 0.955 98 E CB 0.158 29.878 29.700 0.034 0.000 0.903 98 E HN 1.311 nan 8.360 nan 0.000 0.524 99 G N 3.643 112.451 108.800 0.012 0.000 2.316 99 G HA2 -0.225 3.735 3.960 0.000 0.000 0.203 99 G HA3 -0.225 3.735 3.960 0.000 0.000 0.203 99 G C 0.129 175.023 174.900 -0.011 0.000 0.999 99 G CA -0.335 44.766 45.100 0.002 0.000 0.649 99 G HN 0.539 nan 8.290 nan 0.000 0.489 100 E N 1.396 121.589 120.200 -0.012 0.000 2.436 100 E HA 0.332 4.682 4.350 0.000 0.000 0.262 100 E C -0.030 176.523 176.600 -0.077 0.000 1.063 100 E CA 0.298 56.676 56.400 -0.036 0.000 0.944 100 E CB 0.452 30.129 29.700 -0.039 0.000 0.950 100 E HN 0.156 nan 8.360 nan 0.000 0.444 101 K N 2.505 122.856 120.400 -0.082 0.000 2.123 101 K HA 0.535 4.855 4.320 0.000 0.000 0.259 101 K C 0.201 176.712 176.600 -0.148 0.000 0.960 101 K CA -0.469 55.762 56.287 -0.094 0.000 0.872 101 K CB 1.238 33.703 32.500 -0.059 0.000 1.079 101 K HN 0.504 nan 8.250 nan 0.000 0.440 102 I N -2.296 118.170 120.570 -0.174 0.000 3.343 102 I HA 0.470 4.640 4.170 0.000 0.000 0.315 102 I C -1.185 174.847 176.117 -0.142 0.000 1.153 102 I CA -1.075 60.090 61.300 -0.226 0.000 0.952 102 I CB 2.476 40.218 38.000 -0.430 0.000 1.287 102 I HN 0.166 nan 8.210 nan 0.000 0.472 103 D N 2.764 123.091 120.400 -0.122 0.000 2.461 103 D HA 0.527 5.167 4.640 0.000 0.000 0.240 103 D C -0.309 175.960 176.300 -0.051 0.000 1.094 103 D CA -0.047 53.914 54.000 -0.064 0.000 0.868 103 D CB 1.849 42.630 40.800 -0.031 0.000 1.062 103 D HN 0.785 nan 8.370 nan 0.000 0.530 104 A N 1.753 124.543 122.820 -0.051 0.000 2.363 104 A HA 0.500 4.820 4.320 0.000 0.000 0.270 104 A C 0.560 178.134 177.584 -0.017 0.000 1.121 104 A CA -0.311 51.707 52.037 -0.031 0.000 0.800 104 A CB 0.685 19.664 19.000 -0.036 0.000 1.052 104 A HN 0.314 nan 8.150 nan 0.000 0.493 105 T N 2.376 116.927 114.554 -0.004 0.000 3.418 105 T HA 0.525 4.875 4.350 0.000 0.000 0.315 105 T C 0.554 175.248 174.700 -0.011 0.000 1.447 105 T CA 0.247 62.342 62.100 -0.008 0.000 1.641 105 T CB -0.710 68.156 68.868 -0.003 0.000 0.904 105 T HN 1.059 nan 8.240 nan 0.000 0.640 106 G N 1.121 109.912 108.800 -0.014 0.000 2.546 106 G HA2 0.495 4.455 3.960 0.000 0.000 0.239 106 G HA3 0.495 4.455 3.960 0.000 0.000 0.239 106 G C -0.489 174.402 174.900 -0.016 0.000 1.476 106 G CA -0.386 44.705 45.100 -0.014 0.000 1.064 106 G HN 0.530 nan 8.290 nan 0.000 0.561 107 T N 0.697 115.244 114.554 -0.013 0.000 2.815 107 T HA 0.469 4.819 4.350 0.000 0.000 0.289 107 T C 0.334 175.023 174.700 -0.019 0.000 1.000 107 T CA -0.285 61.807 62.100 -0.014 0.000 0.958 107 T CB 0.816 69.682 68.868 -0.004 0.000 0.944 107 T HN 0.788 nan 8.240 nan 0.000 0.442 108 S N 4.003 119.684 115.700 -0.031 0.000 2.561 108 S HA 0.059 4.529 4.470 0.000 0.000 0.294 108 S C 0.233 174.813 174.600 -0.034 0.000 1.294 108 S CA -0.349 57.827 58.200 -0.041 0.000 1.055 108 S CB 0.100 63.261 63.200 -0.064 0.000 0.819 108 S HN 0.572 nan 8.310 nan 0.000 0.503 109 K N 1.696 122.077 120.400 -0.032 0.000 2.489 109 K HA 0.172 4.492 4.320 0.000 0.000 0.278 109 K C 0.843 177.425 176.600 -0.029 0.000 1.000 109 K CA 0.422 56.696 56.287 -0.022 0.000 1.012 109 K CB 0.186 32.672 32.500 -0.024 0.000 0.903 109 K HN 0.811 nan 8.250 nan 0.000 0.485 110 G N 2.735 111.534 108.800 -0.003 0.000 2.349 110 G HA2 0.028 3.988 3.960 0.000 0.000 0.281 110 G HA3 0.028 3.988 3.960 0.000 0.000 0.281 110 G C 0.398 175.306 174.900 0.014 0.000 1.182 110 G CA -0.457 44.655 45.100 0.019 0.000 0.899 110 G HN 0.480 nan 8.290 nan 0.000 0.455 111 K N 2.321 122.705 120.400 -0.026 0.000 2.437 111 K HA 0.180 4.500 4.320 0.000 0.000 0.198 111 K C 1.636 178.245 176.600 0.015 0.000 1.024 111 K CA 0.460 56.730 56.287 -0.029 0.000 1.148 111 K CB 0.116 32.566 32.500 -0.083 0.000 0.860 111 K HN 0.944 nan 8.250 nan 0.000 0.515 112 G N 1.067 109.934 108.800 0.112 0.000 2.601 112 G HA2 -0.286 3.674 3.960 0.000 0.000 0.261 112 G HA3 -0.286 3.674 3.960 0.000 0.000 0.261 112 G C -0.375 174.610 174.900 0.143 0.000 1.289 112 G CA -0.186 44.997 45.100 0.138 0.000 0.920 112 G HN 0.183 nan 8.290 nan 0.000 0.571 113 T N 2.567 117.161 114.554 0.067 0.000 2.739 113 T HA 0.521 4.871 4.350 0.000 0.000 0.298 113 T C 0.093 174.790 174.700 -0.006 0.000 0.929 113 T CA 0.051 62.175 62.100 0.040 0.000 1.014 113 T CB 0.873 69.754 68.868 0.022 0.000 0.914 113 T HN 0.501 nan 8.240 nan 0.000 0.509 114 Q N 1.869 121.645 119.800 -0.040 0.000 2.309 114 Q HA 0.540 4.880 4.340 0.000 0.000 0.264 114 Q C 0.769 176.718 176.000 -0.086 0.000 1.008 114 Q CA -0.543 55.216 55.803 -0.074 0.000 0.853 114 Q CB 1.850 30.517 28.738 -0.120 0.000 1.314 114 Q HN 0.774 nan 8.270 nan 0.000 0.448 115 G N 0.162 108.920 108.800 -0.070 0.000 2.466 115 G HA2 0.201 4.161 3.960 0.000 0.000 0.279 115 G HA3 0.201 4.161 3.960 0.000 0.000 0.279 115 G C 0.903 175.730 174.900 -0.122 0.000 1.410 115 G CA 0.373 45.433 45.100 -0.067 0.000 1.065 115 G HN 0.440 nan 8.290 nan 0.000 0.547 116 V N -3.209 116.613 119.914 -0.153 0.000 2.795 116 V HA 0.125 4.245 4.120 0.000 0.000 0.243 116 V C 2.687 178.687 176.094 -0.156 0.000 1.069 116 V CA 1.151 63.261 62.300 -0.316 0.000 1.089 116 V CB -0.694 30.604 31.823 -0.876 0.000 0.756 116 V HN 0.573 nan 8.190 nan 0.000 0.471 117 M N 0.575 120.166 119.600 -0.016 0.000 2.149 117 M HA -0.189 4.291 4.480 0.000 0.000 0.261 117 M C 2.349 178.671 176.300 0.036 0.000 1.064 117 M CA 2.477 57.832 55.300 0.092 0.000 1.102 117 M CB -0.273 32.385 32.600 0.097 0.000 1.369 117 M HN 0.414 nan 8.290 nan 0.000 0.408 118 K N -0.266 120.113 120.400 -0.035 0.000 2.211 118 K HA -0.086 4.234 4.320 0.000 0.000 0.201 118 K C 2.019 178.525 176.600 -0.157 0.000 1.052 118 K CA 0.748 56.991 56.287 -0.073 0.000 0.973 118 K CB 0.180 32.633 32.500 -0.078 0.000 0.766 118 K HN 0.097 nan 8.250 nan 0.000 0.466 119 R N -1.374 118.967 120.500 -0.265 0.000 2.223 119 R HA 0.012 4.352 4.340 0.000 0.000 0.198 119 R C 0.397 176.235 176.300 -0.770 0.000 0.984 119 R CA 0.860 56.621 56.100 -0.566 0.000 1.018 119 R CB 0.215 30.097 30.300 -0.698 0.000 0.945 119 R HN 0.252 nan 8.270 nan 0.000 0.479 120 W N -0.267 120.990 121.300 -0.072 0.000 2.324 120 W HA 0.362 5.022 4.660 0.000 0.000 0.316 120 W C 0.212 176.835 176.519 0.174 0.000 0.927 120 W CA -0.591 56.772 57.345 0.031 0.000 1.438 120 W CB 0.860 30.321 29.460 0.001 0.000 1.085 120 W HN 0.040 nan 8.180 nan 0.000 0.532 121 N N -0.779 118.096 118.700 0.291 0.000 1.675 121 N HA -0.275 4.465 4.740 0.000 0.000 0.210 121 N C 0.676 176.410 175.510 0.373 0.000 1.267 121 N CA 1.944 55.151 53.050 0.263 0.000 4.051 121 N CB -1.558 37.069 38.487 0.234 0.000 0.680 121 N HN 0.199 nan 8.380 nan 0.000 0.289 122 F N 0.236 120.271 119.950 0.141 0.000 1.390 122 F HA -0.266 4.261 4.527 0.000 0.000 0.066 122 F C 1.582 177.434 175.800 0.085 0.000 0.136 122 F CA 1.709 59.775 58.000 0.109 0.000 0.286 122 F CB -0.794 38.279 39.000 0.121 0.000 0.713 122 F HN 0.527 nan 8.300 nan 0.000 0.665 123 A N -0.517 122.470 122.820 0.279 0.000 2.726 123 A HA 0.502 4.822 4.320 0.000 0.000 0.192 123 A C 0.680 178.370 177.584 0.177 0.000 1.412 123 A CA 1.162 53.300 52.037 0.167 0.000 1.073 123 A CB -0.433 18.616 19.000 0.083 0.000 1.331 123 A HN 2.229 nan 8.150 nan 0.000 0.537 124 G N -0.226 108.707 108.800 0.221 0.000 2.582 124 G HA2 0.206 4.166 3.960 0.000 0.000 0.300 124 G HA3 0.206 4.166 3.960 0.000 0.000 0.300 124 G C 0.816 175.801 174.900 0.141 0.000 1.300 124 G CA 0.541 45.762 45.100 0.202 0.000 0.959 124 G HN 1.959 nan 8.290 nan 0.000 0.548 125 G N -2.042 106.830 108.800 0.121 0.000 2.976 125 G HA2 0.756 4.716 3.960 0.000 0.000 0.276 125 G HA3 0.756 4.716 3.960 0.000 0.000 0.276 125 G C -2.323 172.587 174.900 0.016 0.000 1.207 125 G CA 0.315 45.450 45.100 0.058 0.000 0.803 125 G HN 0.786 nan 8.290 nan 0.000 0.572 126 P HA 0.088 nan 4.420 nan 0.000 0.291 126 P C 0.620 177.784 177.300 -0.227 0.000 1.855 126 P CA 2.428 65.474 63.100 -0.091 0.000 1.607 126 P CB 0.259 31.881 31.700 -0.130 0.000 0.655 127 A N -4.033 118.612 122.820 -0.293 0.000 2.399 127 A HA 0.116 4.436 4.320 0.000 0.000 0.208 127 A C 1.136 178.500 177.584 -0.367 0.000 2.793 127 A CA 0.819 52.657 52.037 -0.331 0.000 1.473 127 A CB -1.210 17.750 19.000 -0.066 0.000 0.580 127 A HN 0.461 nan 8.150 nan 0.000 0.500 128 S N -1.226 114.264 115.700 -0.350 0.000 2.917 128 S HA 0.203 4.673 4.470 0.000 0.000 0.269 128 S C 0.268 174.586 174.600 -0.470 0.000 1.072 128 S CA 0.600 58.544 58.200 -0.427 0.000 0.967 128 S CB -0.438 62.526 63.200 -0.393 0.000 0.906 128 S HN 0.374 nan 8.310 nan 0.000 0.463 129 H N 3.115 122.059 119.070 -0.211 0.000 2.855 129 H HA 0.613 5.169 4.556 0.000 0.000 0.238 129 H C 0.907 176.119 175.328 -0.194 0.000 1.847 129 H CA 0.821 56.769 56.048 -0.166 0.000 1.368 129 H CB -0.264 29.431 29.762 -0.111 0.000 1.758 129 H HN 0.807 nan 8.280 nan 0.000 0.546 130 G N 0.570 109.258 108.800 -0.188 0.000 2.764 130 G HA2 0.033 3.993 3.960 0.000 0.000 0.686 130 G HA3 0.033 3.993 3.960 0.000 0.000 0.686 130 G C -0.335 174.395 174.900 -0.283 0.000 1.258 130 G CA -0.119 44.868 45.100 -0.188 0.000 0.846 130 G HN 0.679 nan 8.290 nan 0.000 0.596 131 S N 0.101 115.631 115.700 -0.283 0.000 2.647 131 S HA 0.747 5.217 4.470 0.000 0.000 0.276 131 S C 0.305 174.878 174.600 -0.046 0.000 1.184 131 S CA 0.544 58.568 58.200 -0.293 0.000 1.025 131 S CB 0.643 63.420 63.200 -0.706 0.000 1.238 131 S HN 2.067 nan 8.310 nan 0.000 0.472 132 K N -0.390 120.105 120.400 0.157 0.000 1.124 132 K HA 0.064 4.384 4.320 0.000 0.000 0.079 132 K C -0.331 176.491 176.600 0.370 0.000 2.329 132 K CA -0.154 56.380 56.287 0.411 0.000 0.947 132 K CB -0.577 32.043 32.500 0.200 0.000 2.577 132 K HN 0.275 nan 8.250 nan 0.000 0.312 133 K N 1.497 122.054 120.400 0.261 0.000 3.082 133 K HA 0.184 4.504 4.320 0.000 0.000 0.203 133 K C -1.175 175.548 176.600 0.205 0.000 1.177 133 K CA -0.724 55.678 56.287 0.192 0.000 1.041 133 K CB 0.227 32.786 32.500 0.099 0.000 1.312 133 K HN 0.015 nan 8.250 nan 0.000 0.526 134 W N 2.142 123.407 121.300 -0.058 0.000 2.137 134 W HA 0.122 4.782 4.660 0.000 0.000 0.344 134 W C 1.434 177.887 176.519 -0.110 0.000 1.286 134 W CA -0.071 57.166 57.345 -0.181 0.000 1.240 134 W CB -0.064 29.291 29.460 -0.175 0.000 1.141 134 W HN 0.397 nan 8.180 nan 0.000 0.579 135 H N -0.658 118.571 119.070 0.265 0.000 1.452 135 H HA -0.336 4.220 4.556 0.000 0.000 0.090 135 H C 1.063 176.485 175.328 0.157 0.000 1.091 135 H CA 1.454 57.608 56.048 0.176 0.000 1.901 135 H CB -1.258 28.596 29.762 0.155 0.000 2.257 135 H HN 0.418 nan 8.280 nan 0.000 0.961 136 R N 2.064 122.737 120.500 0.290 0.000 2.740 136 R HA 0.128 4.468 4.340 0.000 0.000 0.263 136 R C 0.168 176.563 176.300 0.158 0.000 0.997 136 R CA 0.816 57.030 56.100 0.190 0.000 1.108 136 R CB 0.270 30.647 30.300 0.127 0.000 0.969 136 R HN 0.611 nan 8.270 nan 0.000 0.431 137 R N 1.288 121.874 120.500 0.145 0.000 6.838 137 R HA -0.029 4.311 4.340 0.000 0.000 0.237 137 R C -2.813 173.593 176.300 0.177 0.000 0.886 137 R CA -0.704 55.471 56.100 0.125 0.000 1.632 137 R CB 0.235 30.604 30.300 0.116 0.000 1.226 137 R HN 0.518 nan 8.270 nan 0.000 0.829 138 P HA 0.166 nan 4.420 nan 0.000 0.276 138 P C -0.045 177.376 177.300 0.202 0.000 1.244 138 P CA 0.109 63.402 63.100 0.321 0.000 0.801 138 P CB 1.210 33.088 31.700 0.297 0.000 1.006 139 G N 1.051 109.952 108.800 0.169 0.000 2.605 139 G HA2 -0.019 3.941 3.960 0.000 0.000 0.215 139 G HA3 -0.019 3.941 3.960 0.000 0.000 0.215 139 G C 0.308 175.241 174.900 0.055 0.000 1.279 139 G CA 0.809 45.956 45.100 0.077 0.000 0.831 139 G HN 0.730 nan 8.290 nan 0.000 0.560 140 S N -1.317 114.403 115.700 0.034 0.000 2.538 140 S HA 0.479 4.949 4.470 0.000 0.000 0.288 140 S C 0.750 175.351 174.600 0.003 0.000 1.108 140 S CA -0.788 57.419 58.200 0.011 0.000 0.971 140 S CB 1.742 64.936 63.200 -0.011 0.000 1.041 140 S HN 0.199 nan 8.310 nan 0.000 0.483 141 I N 3.222 123.784 120.570 -0.014 0.000 3.059 141 I HA 0.270 4.440 4.170 0.000 0.000 0.270 141 I C 1.475 177.511 176.117 -0.134 0.000 1.238 141 I CA 0.802 62.076 61.300 -0.043 0.000 1.478 141 I CB -0.274 37.703 38.000 -0.038 0.000 1.097 141 I HN 0.845 nan 8.210 nan 0.000 0.455 142 G N -0.677 108.044 108.800 -0.131 0.000 2.562 142 G HA2 0.395 4.355 3.960 0.000 0.000 0.190 142 G HA3 0.395 4.355 3.960 0.000 0.000 0.190 142 G C -0.939 173.888 174.900 -0.121 0.000 1.196 142 G CA -0.278 44.697 45.100 -0.209 0.000 0.986 142 G HN 0.023 nan 8.290 nan 0.000 0.512 143 Q N -0.876 118.854 119.800 -0.117 0.000 3.087 143 Q HA 0.724 5.064 4.340 0.000 0.000 0.202 143 Q C 0.926 176.898 176.000 -0.045 0.000 1.163 143 Q CA -0.489 55.282 55.803 -0.054 0.000 0.389 143 Q CB 0.772 29.497 28.738 -0.022 0.000 5.541 143 Q HN 0.467 nan 8.270 nan 0.000 0.301 144 R N -0.324 120.160 120.500 -0.027 0.000 3.322 144 R HA 0.380 4.720 4.340 0.000 0.000 0.189 144 R C 0.749 177.040 176.300 -0.015 0.000 1.510 144 R CA -0.637 55.451 56.100 -0.021 0.000 0.827 144 R CB 0.208 30.500 30.300 -0.013 0.000 1.856 144 R HN 0.179 nan 8.270 nan 0.000 0.497 145 K N 0.493 120.887 120.400 -0.009 0.000 2.448 145 K HA -0.113 4.207 4.320 0.000 0.000 0.200 145 K C -0.054 176.546 176.600 0.001 0.000 1.045 145 K CA 1.561 57.845 56.287 -0.005 0.000 0.933 145 K CB -0.382 32.116 32.500 -0.002 0.000 0.755 145 K HN 0.487 nan 8.250 nan 0.000 0.481 146 T N -1.243 113.313 114.554 0.004 0.000 2.922 146 T HA 0.250 4.600 4.350 0.000 0.000 0.285 146 T C -2.401 172.311 174.700 0.019 0.000 1.005 146 T CA -2.034 60.075 62.100 0.016 0.000 1.061 146 T CB 1.372 70.254 68.868 0.023 0.000 1.007 146 T HN -0.170 nan 8.240 nan 0.000 0.502 147 P HA -0.146 nan 4.420 nan 0.000 0.014 147 P C 0.811 178.108 177.300 -0.004 0.000 0.555 147 P CA 1.100 64.231 63.100 0.052 0.000 1.034 147 P CB -1.142 30.635 31.700 0.127 0.000 1.907 148 G N 0.233 109.032 108.800 -0.002 0.000 3.286 148 G HA2 0.056 4.016 3.960 0.000 0.000 0.213 148 G HA3 0.056 4.016 3.960 0.000 0.000 0.213 148 G C 0.717 175.601 174.900 -0.027 0.000 1.274 148 G CA 0.129 45.219 45.100 -0.017 0.000 1.218 148 G HN 0.519 nan 8.290 nan 0.000 0.504 149 R N -1.995 118.478 120.500 -0.045 0.000 3.407 149 R HA 0.770 5.110 4.340 0.000 0.000 0.249 149 R C -0.993 175.231 176.300 -0.127 0.000 1.359 149 R CA -0.511 55.557 56.100 -0.054 0.000 1.012 149 R CB 0.890 31.180 30.300 -0.017 0.000 1.511 149 R HN 0.304 nan 8.270 nan 0.000 0.474 150 V N -0.904 118.938 119.914 -0.120 0.000 2.962 150 V HA 0.606 4.726 4.120 0.000 0.000 0.313 150 V C -1.208 174.828 176.094 -0.096 0.000 1.099 150 V CA -1.081 61.087 62.300 -0.220 0.000 0.971 150 V CB 1.609 33.357 31.823 -0.124 0.000 1.028 150 V HN 0.578 nan 8.190 nan 0.000 0.430 151 Y N 1.648 121.943 120.300 -0.009 0.000 2.357 151 Y HA 0.405 4.955 4.550 0.000 0.000 0.340 151 Y C 1.063 176.954 175.900 -0.015 0.000 1.260 151 Y CA -0.737 57.354 58.100 -0.015 0.000 1.425 151 Y CB 0.421 38.866 38.460 -0.024 0.000 1.326 151 Y HN 0.564 nan 8.280 nan 0.000 0.580 152 K N 1.272 121.773 120.400 0.169 0.000 2.171 152 K HA 0.372 4.692 4.320 0.000 0.000 0.274 152 K C 0.468 177.100 176.600 0.053 0.000 1.110 152 K CA 0.550 56.885 56.287 0.081 0.000 0.952 152 K CB -0.290 32.240 32.500 0.050 0.000 1.309 152 K HN 1.015 nan 8.250 nan 0.000 0.414 153 G N 2.830 111.655 108.800 0.043 0.000 2.672 153 G HA2 -0.217 3.744 3.960 0.000 0.000 0.197 153 G HA3 -0.217 3.744 3.960 0.000 0.000 0.197 153 G C -0.338 174.535 174.900 -0.044 0.000 0.995 153 G CA -0.606 44.492 45.100 -0.003 0.000 0.754 153 G HN 0.564 nan 8.290 nan 0.000 0.505 154 K N 1.864 122.273 120.400 0.014 0.000 2.543 154 K HA 0.229 4.549 4.320 0.000 0.000 0.279 154 K C 0.198 176.746 176.600 -0.085 0.000 1.001 154 K CA 0.120 56.404 56.287 -0.005 0.000 1.088 154 K CB 0.443 32.965 32.500 0.036 0.000 0.863 154 K HN 0.180 nan 8.250 nan 0.000 0.488 155 R N 4.089 124.455 120.500 -0.223 0.000 2.401 155 R HA 0.217 4.557 4.340 0.000 0.000 0.299 155 R C 0.155 176.386 176.300 -0.115 0.000 1.064 155 R CA 0.162 55.967 56.100 -0.492 0.000 1.000 155 R CB 0.095 29.711 30.300 -1.140 0.000 0.973 155 R HN 0.801 nan 8.270 nan 0.000 0.438 156 M N 0.223 119.886 119.600 0.106 0.000 2.813 156 M HA 0.501 4.981 4.480 0.000 0.000 0.270 156 M C -0.340 176.047 176.300 0.145 0.000 1.267 156 M CA -1.264 54.081 55.300 0.075 0.000 0.822 156 M CB 1.431 34.065 32.600 0.057 0.000 1.671 156 M HN 0.461 nan 8.290 nan 0.000 0.468 157 A N 0.452 123.294 122.820 0.037 0.000 2.552 157 A HA 0.623 4.943 4.320 0.000 0.000 0.241 157 A C 0.537 178.146 177.584 0.042 0.000 1.103 157 A CA 0.966 53.009 52.037 0.009 0.000 0.789 157 A CB -0.592 18.404 19.000 -0.006 0.000 1.050 157 A HN 1.338 nan 8.150 nan 0.000 0.515 158 G N -1.475 107.329 108.800 0.007 0.000 2.315 158 G HA2 0.394 4.354 3.960 0.000 0.000 0.294 158 G HA3 0.394 4.354 3.960 0.000 0.000 0.294 158 G C -0.924 173.995 174.900 0.031 0.000 1.300 158 G CA -0.245 44.878 45.100 0.038 0.000 0.843 158 G HN 1.236 nan 8.290 nan 0.000 0.527 159 H N 0.340 119.385 119.070 -0.042 0.000 2.819 159 H HA 0.520 5.077 4.556 0.000 0.000 0.303 159 H C -0.366 174.908 175.328 -0.090 0.000 1.058 159 H CA -0.075 55.939 56.048 -0.056 0.000 1.471 159 H CB 0.683 30.425 29.762 -0.034 0.000 1.480 159 H HN 0.525 nan 8.280 nan 0.000 0.517 160 M N 5.934 125.320 119.600 -0.356 0.000 2.294 160 M HA 0.377 4.857 4.480 0.000 0.000 0.335 160 M C -0.212 175.819 176.300 -0.449 0.000 1.079 160 M CA 0.524 55.580 55.300 -0.406 0.000 0.982 160 M CB 1.225 33.641 32.600 -0.307 0.000 1.651 160 M HN 1.017 nan 8.290 nan 0.000 0.437 161 G N 4.186 112.745 108.800 -0.402 0.000 2.610 161 G HA2 -0.072 3.888 3.960 0.000 0.000 0.304 161 G HA3 -0.072 3.888 3.960 0.000 0.000 0.304 161 G C -0.277 174.441 174.900 -0.304 0.000 1.309 161 G CA -0.239 44.693 45.100 -0.280 0.000 0.906 161 G HN 1.419 nan 8.290 nan 0.000 0.521 162 M N -0.606 118.920 119.600 -0.123 0.000 2.576 162 M HA -0.130 4.350 4.480 0.000 0.000 0.200 162 M C -0.039 176.241 176.300 -0.033 0.000 0.487 162 M CA 1.715 57.003 55.300 -0.020 0.000 0.553 162 M CB -1.611 31.077 32.600 0.146 0.000 2.042 162 M HN 0.768 nan 8.290 nan 0.000 0.758 163 E N -0.167 119.992 120.200 -0.068 0.000 2.277 163 E HA 0.487 4.837 4.350 0.000 0.000 0.266 163 E C -0.233 176.345 176.600 -0.036 0.000 0.901 163 E CA -1.092 55.278 56.400 -0.051 0.000 0.782 163 E CB 1.911 31.566 29.700 -0.075 0.000 1.228 163 E HN 0.403 nan 8.360 nan 0.000 0.424 164 R N 1.260 121.745 120.500 -0.024 0.000 2.641 164 R HA 0.353 4.693 4.340 0.000 0.000 0.269 164 R C -0.983 175.302 176.300 -0.025 0.000 1.074 164 R CA -0.042 56.044 56.100 -0.022 0.000 1.133 164 R CB 0.636 30.924 30.300 -0.020 0.000 1.029 164 R HN 0.243 nan 8.270 nan 0.000 0.488 165 V N 1.509 121.409 119.914 -0.024 0.000 3.178 165 V HA 0.394 4.514 4.120 0.000 0.000 0.302 165 V C -1.171 174.911 176.094 -0.019 0.000 1.262 165 V CA -0.614 61.672 62.300 -0.023 0.000 1.030 165 V CB 3.017 34.823 31.823 -0.029 0.000 1.074 165 V HN 0.934 nan 8.190 nan 0.000 0.438 166 T N 1.823 116.367 114.554 -0.017 0.000 3.143 166 T HA 0.442 4.792 4.350 0.000 0.000 0.312 166 T C -1.107 173.583 174.700 -0.018 0.000 0.986 166 T CA -0.321 61.770 62.100 -0.016 0.000 1.024 166 T CB 1.522 70.383 68.868 -0.012 0.000 1.030 166 T HN 0.357 nan 8.240 nan 0.000 0.448 167 V N 4.614 124.514 119.914 -0.022 0.000 2.294 167 V HA 0.300 4.420 4.120 0.000 0.000 0.272 167 V C 0.371 176.447 176.094 -0.029 0.000 1.027 167 V CA -0.714 61.571 62.300 -0.024 0.000 0.823 167 V CB 0.883 32.690 31.823 -0.027 0.000 1.030 167 V HN 0.806 nan 8.190 nan 0.000 0.457 168 Q N 3.127 122.911 119.800 -0.026 0.000 2.443 168 Q HA 0.292 4.632 4.340 0.000 0.000 0.232 168 Q C 0.241 176.218 176.000 -0.037 0.000 1.026 168 Q CA -0.158 55.626 55.803 -0.030 0.000 0.924 168 Q CB 0.320 29.045 28.738 -0.021 0.000 1.256 168 Q HN 0.740 nan 8.270 nan 0.000 0.519 169 N N 0.931 119.604 118.700 -0.045 0.000 2.527 169 N HA -0.209 4.531 4.740 0.000 0.000 0.293 169 N C -1.624 173.854 175.510 -0.054 0.000 1.283 169 N CA 0.843 53.863 53.050 -0.050 0.000 0.702 169 N CB -0.922 37.544 38.487 -0.035 0.000 0.937 169 N HN 0.433 nan 8.380 nan 0.000 0.536 170 L N 0.518 121.696 121.223 -0.074 0.000 2.362 170 L HA 0.391 4.731 4.340 0.000 0.000 0.271 170 L C 0.831 177.653 176.870 -0.080 0.000 1.002 170 L CA -0.681 54.116 54.840 -0.071 0.000 0.818 170 L CB 2.267 44.280 42.059 -0.078 0.000 1.298 170 L HN 0.274 nan 8.230 nan 0.000 0.420 171 E N 2.190 122.353 120.200 -0.060 0.000 2.052 171 E HA 0.196 4.546 4.350 0.000 0.000 0.283 171 E C -0.851 175.718 176.600 -0.052 0.000 1.071 171 E CA -0.663 55.705 56.400 -0.054 0.000 0.851 171 E CB 1.201 30.879 29.700 -0.036 0.000 1.066 171 E HN 0.346 nan 8.360 nan 0.000 0.396 172 V N 6.469 126.344 119.914 -0.065 0.000 2.450 172 V HA -0.096 4.024 4.120 0.000 0.000 0.264 172 V C 1.500 177.586 176.094 -0.013 0.000 0.996 172 V CA 0.114 62.389 62.300 -0.042 0.000 1.138 172 V CB 0.188 31.990 31.823 -0.034 0.000 1.051 172 V HN 0.646 nan 8.190 nan 0.000 0.470 173 V N 3.717 123.625 119.914 -0.011 0.000 2.216 173 V HA -0.103 4.017 4.120 0.000 0.000 0.243 173 V C 1.183 177.285 176.094 0.012 0.000 1.044 173 V CA 1.744 64.043 62.300 -0.002 0.000 0.995 173 V CB -0.063 31.754 31.823 -0.010 0.000 0.633 173 V HN 0.913 nan 8.190 nan 0.000 0.446 174 E N -1.624 118.587 120.200 0.017 0.000 2.316 174 E HA 0.665 5.015 4.350 0.000 0.000 0.258 174 E C -1.288 175.334 176.600 0.036 0.000 0.952 174 E CA -0.664 55.752 56.400 0.026 0.000 0.818 174 E CB 2.079 31.793 29.700 0.025 0.000 1.260 174 E HN 0.244 nan 8.360 nan 0.000 0.416 175 I N 2.117 122.711 120.570 0.039 0.000 2.622 175 I HA 0.204 4.374 4.170 0.000 0.000 0.283 175 I C -0.974 175.165 176.117 0.037 0.000 1.202 175 I CA -0.299 61.029 61.300 0.047 0.000 1.075 175 I CB 1.520 39.556 38.000 0.061 0.000 1.274 175 I HN 0.352 nan 8.210 nan 0.000 0.450 176 R N 4.739 125.259 120.500 0.033 0.000 2.825 176 R HA 0.590 4.930 4.340 0.000 0.000 0.261 176 R C 0.435 176.749 176.300 0.023 0.000 1.341 176 R CA -0.288 55.828 56.100 0.027 0.000 1.353 176 R CB 1.139 31.454 30.300 0.025 0.000 1.191 176 R HN 0.651 nan 8.270 nan 0.000 0.590 177 A N 0.605 123.436 122.820 0.019 0.000 2.307 177 A HA 0.412 4.732 4.320 0.000 0.000 0.271 177 A C 1.421 179.012 177.584 0.011 0.000 1.188 177 A CA 0.584 52.628 52.037 0.012 0.000 0.810 177 A CB -0.321 18.684 19.000 0.008 0.000 1.123 177 A HN 0.828 nan 8.150 nan 0.000 0.509 178 G N -1.605 107.199 108.800 0.007 0.000 2.196 178 G HA2 -0.238 3.722 3.960 0.000 0.000 0.268 178 G HA3 -0.238 3.722 3.960 0.000 0.000 0.268 178 G C 0.177 175.082 174.900 0.009 0.000 0.975 178 G CA 0.950 46.054 45.100 0.007 0.000 0.648 178 G HN 0.927 nan 8.290 nan 0.000 0.538 179 E N -1.111 119.096 120.200 0.013 0.000 2.722 179 E HA 0.070 4.420 4.350 0.000 0.000 0.179 179 E C 0.710 177.325 176.600 0.025 0.000 0.918 179 E CA 0.000 56.411 56.400 0.018 0.000 1.334 179 E CB -0.087 29.625 29.700 0.019 0.000 1.064 179 E HN 0.317 nan 8.360 nan 0.000 0.513 180 N N 1.308 120.021 118.700 0.022 0.000 2.654 180 N HA -0.211 4.529 4.740 0.000 0.000 0.248 180 N C -0.548 174.984 175.510 0.037 0.000 1.116 180 N CA 0.938 54.004 53.050 0.027 0.000 0.730 180 N CB -0.869 37.642 38.487 0.041 0.000 1.040 180 N HN 0.322 nan 8.380 nan 0.000 0.548 181 L N 0.089 121.333 121.223 0.035 0.000 2.343 181 L HA 0.639 4.979 4.340 0.000 0.000 0.275 181 L C 0.451 177.347 176.870 0.043 0.000 1.056 181 L CA -0.655 54.208 54.840 0.038 0.000 0.804 181 L CB 1.411 43.489 42.059 0.032 0.000 1.203 181 L HN 0.185 nan 8.230 nan 0.000 0.440 182 I N 2.170 122.768 120.570 0.047 0.000 2.913 182 I HA 0.471 4.641 4.170 0.000 0.000 0.302 182 I C -1.727 174.413 176.117 0.038 0.000 1.246 182 I CA -0.622 60.712 61.300 0.057 0.000 1.010 182 I CB 2.615 40.671 38.000 0.093 0.000 1.259 182 I HN 0.434 nan 8.210 nan 0.000 0.434 183 L N 6.708 127.949 121.223 0.029 0.000 2.381 183 L HA 0.658 4.998 4.340 0.000 0.000 0.274 183 L C -1.144 175.725 176.870 -0.001 0.000 0.988 183 L CA -0.853 53.993 54.840 0.010 0.000 0.824 183 L CB 1.951 44.014 42.059 0.006 0.000 1.263 183 L HN 0.300 nan 8.230 nan 0.000 0.410 184 V N 2.450 122.355 119.914 -0.015 0.000 2.769 184 V HA 0.398 4.518 4.120 0.000 0.000 0.312 184 V C -0.005 176.066 176.094 -0.037 0.000 1.061 184 V CA -0.904 61.377 62.300 -0.031 0.000 0.931 184 V CB 2.401 34.200 31.823 -0.039 0.000 1.010 184 V HN 0.656 nan 8.190 nan 0.000 0.433 185 K N 1.837 122.211 120.400 -0.043 0.000 2.168 185 K HA 0.586 4.906 4.320 0.000 0.000 0.258 185 K C 0.497 177.070 176.600 -0.046 0.000 1.010 185 K CA 0.873 57.132 56.287 -0.046 0.000 0.929 185 K CB 0.889 33.362 32.500 -0.044 0.000 0.998 185 K HN 1.266 nan 8.250 nan 0.000 0.479 186 G N 0.443 109.214 108.800 -0.047 0.000 2.782 186 G HA2 -0.095 3.865 3.960 0.000 0.000 0.228 186 G HA3 -0.095 3.865 3.960 0.000 0.000 0.228 186 G C -0.940 173.936 174.900 -0.040 0.000 1.372 186 G CA -0.353 44.722 45.100 -0.042 0.000 0.862 186 G HN 0.863 nan 8.290 nan 0.000 0.547 187 A N -0.510 122.289 122.820 -0.035 0.000 2.304 187 A HA 0.791 5.111 4.320 0.000 0.000 0.323 187 A C 0.408 177.974 177.584 -0.030 0.000 1.195 187 A CA -0.485 51.533 52.037 -0.032 0.000 0.826 187 A CB 0.688 19.670 19.000 -0.030 0.000 1.184 187 A HN 0.979 nan 8.150 nan 0.000 0.496 188 I N 2.446 123.000 120.570 -0.027 0.000 2.677 188 I HA 0.309 4.479 4.170 0.000 0.000 0.305 188 I C -1.918 174.186 176.117 -0.023 0.000 0.988 188 I CA -2.099 59.186 61.300 -0.025 0.000 1.260 188 I CB 1.786 39.773 38.000 -0.022 0.000 1.410 188 I HN 0.469 nan 8.210 nan 0.000 0.523 189 P HA 0.261 nan 4.420 nan 0.000 0.274 189 P C -0.235 177.053 177.300 -0.019 0.000 1.256 189 P CA 0.187 63.273 63.100 -0.023 0.000 0.795 189 P CB 0.406 32.092 31.700 -0.024 0.000 1.038 190 G N -0.435 108.353 108.800 -0.020 0.000 2.915 190 G HA2 0.128 4.088 3.960 0.000 0.000 0.337 190 G HA3 0.128 4.088 3.960 0.000 0.000 0.337 190 G C -0.259 174.635 174.900 -0.010 0.000 1.477 190 G CA -0.375 44.717 45.100 -0.014 0.000 0.916 190 G HN 0.660 nan 8.290 nan 0.000 0.550 191 A N 0.524 123.341 122.820 -0.005 0.000 2.252 191 A HA 0.729 5.049 4.320 0.000 0.000 0.305 191 A C 0.667 178.254 177.584 0.004 0.000 1.097 191 A CA -0.231 51.805 52.037 -0.002 0.000 0.849 191 A CB 0.387 19.386 19.000 -0.001 0.000 1.142 191 A HN 1.081 nan 8.150 nan 0.000 0.499 192 N N 0.158 118.861 118.700 0.005 0.000 2.412 192 N HA 0.286 5.026 4.740 0.000 0.000 0.254 192 N C 0.984 176.505 175.510 0.019 0.000 1.232 192 N CA 1.530 54.587 53.050 0.012 0.000 0.880 192 N CB 0.671 39.164 38.487 0.009 0.000 1.076 192 N HN 1.398 nan 8.380 nan 0.000 0.458 193 G N -0.005 108.813 108.800 0.030 0.000 2.194 193 G HA2 -0.189 3.771 3.960 0.000 0.000 0.236 193 G HA3 -0.189 3.771 3.960 0.000 0.000 0.236 193 G C 0.453 175.383 174.900 0.049 0.000 0.987 193 G CA -0.012 45.114 45.100 0.042 0.000 0.635 193 G HN 0.896 nan 8.290 nan 0.000 0.520 194 G N -0.363 108.457 108.800 0.033 0.000 2.507 194 G HA2 0.631 4.591 3.960 0.000 0.000 0.271 194 G HA3 0.631 4.591 3.960 0.000 0.000 0.271 194 G C -0.052 174.863 174.900 0.025 0.000 1.189 194 G CA -0.067 45.050 45.100 0.028 0.000 0.859 194 G HN 1.083 nan 8.290 nan 0.000 0.542 195 L N 2.110 123.345 121.223 0.019 0.000 2.290 195 L HA 0.594 4.934 4.340 0.000 0.000 0.284 195 L C 0.259 177.110 176.870 -0.031 0.000 1.078 195 L CA -0.412 54.420 54.840 -0.014 0.000 0.815 195 L CB 1.251 43.314 42.059 0.007 0.000 1.162 195 L HN 0.477 nan 8.230 nan 0.000 0.435 196 V N 3.724 123.603 119.914 -0.059 0.000 2.864 196 V HA 0.805 4.925 4.120 0.000 0.000 0.314 196 V C -0.770 175.305 176.094 -0.030 0.000 1.073 196 V CA -0.675 61.605 62.300 -0.033 0.000 0.956 196 V CB 1.923 33.732 31.823 -0.024 0.000 1.023 196 V HN 0.516 nan 8.190 nan 0.000 0.435 197 V N 4.481 124.403 119.914 0.013 0.000 2.555 197 V HA 0.615 4.735 4.120 0.000 0.000 0.302 197 V C -0.632 175.520 176.094 0.097 0.000 1.038 197 V CA -0.471 61.877 62.300 0.080 0.000 0.887 197 V CB 1.381 33.271 31.823 0.112 0.000 0.991 197 V HN 0.797 nan 8.190 nan 0.000 0.434 198 L N 5.608 126.925 121.223 0.155 0.000 2.333 198 L HA 0.718 5.058 4.340 0.000 0.000 0.280 198 L C 0.093 177.129 176.870 0.277 0.000 1.004 198 L CA -0.033 54.899 54.840 0.154 0.000 0.820 198 L CB 1.645 43.840 42.059 0.226 0.000 1.247 198 L HN 0.607 nan 8.230 nan 0.000 0.416 199 R N 0.307 120.876 120.500 0.115 0.000 3.018 199 R HA 0.747 5.087 4.340 0.000 0.000 0.243 199 R C -0.378 175.914 176.300 -0.013 0.000 1.315 199 R CA -0.804 55.399 56.100 0.173 0.000 1.039 199 R CB 1.482 31.884 30.300 0.170 0.000 1.315 199 R HN 0.612 nan 8.270 nan 0.000 0.492 200 S N 0.173 115.924 115.700 0.084 0.000 2.632 200 S HA 0.516 4.986 4.470 0.000 0.000 0.267 200 S C 0.012 174.606 174.600 -0.009 0.000 1.276 200 S CA -0.408 57.804 58.200 0.020 0.000 0.998 200 S CB 0.822 64.088 63.200 0.109 0.000 0.953 200 S HN 0.666 nan 8.310 nan 0.000 0.547 201 A N 2.089 124.891 122.820 -0.031 0.000 2.580 201 A HA 0.441 4.761 4.320 0.000 0.000 0.244 201 A C 1.561 179.148 177.584 0.006 0.000 1.045 201 A CA 0.347 52.370 52.037 -0.023 0.000 0.761 201 A CB -0.882 18.105 19.000 -0.021 0.000 0.962 201 A HN 1.589 nan 8.150 nan 0.000 0.512 202 A N 2.144 124.967 122.820 0.005 0.000 1.978 202 A HA 0.126 4.446 4.320 0.000 0.000 0.220 202 A C 1.077 178.671 177.584 0.017 0.000 1.170 202 A CA 2.151 54.198 52.037 0.017 0.000 0.636 202 A CB -0.151 18.855 19.000 0.010 0.000 0.810 202 A HN 0.877 nan 8.150 nan 0.000 0.448 203 K N -2.456 117.949 120.400 0.008 0.000 2.487 203 K HA 0.526 4.846 4.320 0.000 0.000 0.307 203 K C -1.320 175.280 176.600 0.001 0.000 1.160 203 K CA 0.825 57.117 56.287 0.008 0.000 1.087 203 K CB 0.638 33.143 32.500 0.008 0.000 1.390 203 K HN 0.487 nan 8.250 nan 0.000 0.453 204 A N 2.058 124.878 122.820 0.000 0.000 2.384 204 A HA 0.822 5.142 4.320 0.000 0.000 0.312 204 A C -0.242 177.341 177.584 -0.002 0.000 1.113 204 A CA -0.531 51.503 52.037 -0.005 0.000 0.779 204 A CB 1.110 20.103 19.000 -0.012 0.000 1.307 204 A HN 0.669 nan 8.150 nan 0.000 0.436 205 S N 0.000 115.698 115.700 -0.004 0.000 2.498 205 S HA 0.000 4.470 4.470 0.000 0.000 0.327 205 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 205 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517