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 2iz5_1_A DATA FIRST_RESID 4 DATA SEQUENCE RKPIIGVMGP GKADTAENQL VMANELGKQI ATHGWILLTG GRSLGVMHEA DATA SEQUENCE MKGAKEAGGT TIGVLPGPDT XXISDAVDIP IVTGLGXARD NINALSSNVL DATA SEQUENCE VAVGMGPGTA AEVALALKAK KPVVLLGTQP EAEKFFTSLD AGLVHVAADV DATA SEQUENCE AGAIAAVKQL LAK 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.323 176.300 0.038 0.000 0.893 4 R CA 0.000 56.114 56.100 0.024 0.000 0.921 4 R CB 0.000 30.308 30.300 0.013 0.000 0.687 5 K N 4.540 124.970 120.400 0.050 0.000 2.484 5 K HA 0.156 4.479 4.320 0.004 0.000 0.280 5 K C -2.156 174.485 176.600 0.068 0.000 1.013 5 K CA -0.980 55.356 56.287 0.083 0.000 1.029 5 K CB 0.597 33.146 32.500 0.082 0.000 0.902 5 K HN 0.242 nan 8.250 nan 0.000 0.481 6 P HA 0.147 nan 4.420 nan 0.000 0.274 6 P C -0.812 176.470 177.300 -0.030 0.000 1.231 6 P CA -0.083 62.998 63.100 -0.031 0.000 0.790 6 P CB 0.619 32.215 31.700 -0.173 0.000 0.951 7 I N 2.959 123.479 120.570 -0.084 0.000 2.389 7 I HA 0.331 4.504 4.170 0.004 0.000 0.288 7 I C -0.334 175.713 176.117 -0.116 0.000 0.999 7 I CA -0.680 60.587 61.300 -0.054 0.000 1.129 7 I CB 1.130 39.111 38.000 -0.031 0.000 1.288 7 I HN 0.034 nan 8.210 nan 0.000 0.444 8 I N 5.329 125.845 120.570 -0.091 0.000 2.362 8 I HA 0.441 4.614 4.170 0.004 0.000 0.289 8 I C 0.631 176.717 176.117 -0.051 0.000 0.994 8 I CA -0.397 60.831 61.300 -0.121 0.000 1.158 8 I CB 1.199 39.121 38.000 -0.131 0.000 1.315 8 I HN 0.560 nan 8.210 nan 0.000 0.451 9 G N 5.388 114.151 108.800 -0.062 0.000 2.367 9 G HA2 0.581 4.544 3.960 0.004 0.000 0.314 9 G HA3 0.581 4.544 3.960 0.004 0.000 0.314 9 G C -0.811 174.070 174.900 -0.032 0.000 1.130 9 G CA -0.306 44.772 45.100 -0.037 0.000 0.864 9 G HN 0.348 nan 8.290 nan 0.000 0.486 10 V N 3.201 123.107 119.914 -0.013 0.000 2.604 10 V HA 0.675 4.797 4.120 0.004 0.000 0.305 10 V C 0.079 176.169 176.094 -0.006 0.000 1.043 10 V CA -0.586 61.709 62.300 -0.008 0.000 0.888 10 V CB 1.636 33.463 31.823 0.008 0.000 0.995 10 V HN 0.868 nan 8.190 nan 0.000 0.429 11 M N 3.239 122.833 119.600 -0.010 0.000 2.386 11 M HA 0.949 5.431 4.480 0.004 0.000 0.293 11 M C -0.213 176.088 176.300 0.000 0.000 1.120 11 M CA -0.457 54.839 55.300 -0.007 0.000 0.909 11 M CB 2.332 34.919 32.600 -0.022 0.000 1.661 11 M HN 0.711 nan 8.290 nan 0.000 0.452 12 G N 1.427 110.234 108.800 0.011 0.000 2.600 12 G HA2 0.778 4.741 3.960 0.004 0.000 0.293 12 G HA3 0.778 4.741 3.960 0.004 0.000 0.293 12 G C -3.465 171.448 174.900 0.022 0.000 1.408 12 G CA -0.981 44.130 45.100 0.018 0.000 0.782 12 G HN 0.470 nan 8.290 nan 0.000 0.482 13 P HA 0.288 nan 4.420 nan 0.000 0.274 13 P C 0.614 177.929 177.300 0.026 0.000 1.256 13 P CA 0.378 63.494 63.100 0.026 0.000 0.795 13 P CB 1.513 33.229 31.700 0.026 0.000 1.038 14 G N 0.320 109.133 108.800 0.022 0.000 2.600 14 G HA2 -0.004 3.959 3.960 0.004 0.000 0.225 14 G HA3 -0.004 3.959 3.960 0.004 0.000 0.225 14 G C 1.182 176.094 174.900 0.020 0.000 1.623 14 G CA 0.280 45.393 45.100 0.021 0.000 0.903 14 G HN 0.390 nan 8.290 nan 0.000 0.574 15 K N 0.258 120.666 120.400 0.014 0.000 2.051 15 K HA 0.253 4.576 4.320 0.004 0.000 0.212 15 K C 1.669 178.277 176.600 0.014 0.000 1.032 15 K CA 0.931 57.224 56.287 0.011 0.000 0.982 15 K CB -0.406 32.098 32.500 0.006 0.000 1.002 15 K HN 0.192 nan 8.250 nan 0.000 0.452 16 A N 1.329 124.157 122.820 0.012 0.000 2.637 16 A HA 0.094 4.417 4.320 0.004 0.000 0.293 16 A C 0.466 178.058 177.584 0.013 0.000 1.216 16 A CA -0.185 51.859 52.037 0.013 0.000 0.956 16 A CB 0.114 19.120 19.000 0.010 0.000 1.174 16 A HN 0.427 nan 8.150 nan 0.000 0.525 17 D N 0.809 121.218 120.400 0.014 0.000 2.324 17 D HA 0.010 4.653 4.640 0.004 0.000 0.235 17 D C -0.483 175.828 176.300 0.020 0.000 1.095 17 D CA 0.782 54.792 54.000 0.016 0.000 0.871 17 D CB 0.268 41.078 40.800 0.017 0.000 0.906 17 D HN 0.286 nan 8.370 nan 0.000 0.522 18 T N 0.399 114.965 114.554 0.020 0.000 2.892 18 T HA 0.567 4.920 4.350 0.004 0.000 0.311 18 T C -0.085 174.627 174.700 0.021 0.000 1.033 18 T CA -0.714 61.399 62.100 0.023 0.000 0.991 18 T CB 1.720 70.604 68.868 0.026 0.000 0.981 18 T HN 0.065 nan 8.240 nan 0.000 0.457 19 A N 2.155 124.988 122.820 0.021 0.000 2.304 19 A HA 0.474 4.797 4.320 0.004 0.000 0.271 19 A C 1.241 178.837 177.584 0.019 0.000 1.091 19 A CA -0.555 51.493 52.037 0.019 0.000 0.812 19 A CB 0.369 19.380 19.000 0.018 0.000 1.056 19 A HN 0.891 nan 8.150 nan 0.000 0.489 20 E N 0.580 120.791 120.200 0.018 0.000 2.153 20 E HA -0.195 4.158 4.350 0.004 0.000 0.194 20 E C 1.520 178.130 176.600 0.016 0.000 0.988 20 E CA 1.411 57.821 56.400 0.017 0.000 0.811 20 E CB -0.090 29.619 29.700 0.015 0.000 0.746 20 E HN 0.858 nan 8.360 nan 0.000 0.466 21 N N 0.603 119.313 118.700 0.016 0.000 2.270 21 N HA -0.188 4.555 4.740 0.004 0.000 0.181 21 N C 1.635 177.155 175.510 0.016 0.000 1.016 21 N CA 0.595 53.654 53.050 0.015 0.000 0.870 21 N CB -0.218 38.278 38.487 0.015 0.000 0.979 21 N HN 0.223 nan 8.380 nan 0.000 0.431 22 Q N 0.847 120.658 119.800 0.019 0.000 2.112 22 Q HA -0.044 4.299 4.340 0.004 0.000 0.206 22 Q C 2.340 178.352 176.000 0.019 0.000 0.987 22 Q CA 1.323 57.139 55.803 0.020 0.000 0.858 22 Q CB -0.160 28.592 28.738 0.023 0.000 0.905 22 Q HN 0.451 nan 8.270 nan 0.000 0.420 23 L N -0.295 120.939 121.223 0.019 0.000 2.093 23 L HA -0.155 4.187 4.340 0.004 0.000 0.208 23 L C 2.289 179.164 176.870 0.008 0.000 1.085 23 L CA 0.648 55.498 54.840 0.017 0.000 0.755 23 L CB -0.361 41.712 42.059 0.023 0.000 0.904 23 L HN 0.101 nan 8.230 nan 0.000 0.435 24 V N -0.517 119.402 119.914 0.009 0.000 2.407 24 V HA -0.233 3.889 4.120 0.004 0.000 0.245 24 V C 2.461 178.559 176.094 0.007 0.000 1.041 24 V CA 1.502 63.805 62.300 0.005 0.000 1.040 24 V CB -0.282 31.546 31.823 0.007 0.000 0.671 24 V HN 0.355 nan 8.190 nan 0.000 0.455 25 M N 0.019 119.626 119.600 0.012 0.000 2.086 25 M HA -0.157 4.325 4.480 0.004 0.000 0.261 25 M C 2.466 178.775 176.300 0.015 0.000 1.067 25 M CA 2.138 57.447 55.300 0.015 0.000 1.116 25 M CB -0.669 31.942 32.600 0.018 0.000 1.348 25 M HN 0.399 nan 8.290 nan 0.000 0.407 26 A N 0.835 123.663 122.820 0.013 0.000 1.917 26 A HA -0.240 4.083 4.320 0.004 0.000 0.219 26 A C 1.980 179.565 177.584 0.002 0.000 1.182 26 A CA 2.258 54.301 52.037 0.010 0.000 0.633 26 A CB -1.219 17.787 19.000 0.010 0.000 0.819 26 A HN 0.636 nan 8.150 nan 0.000 0.448 27 N N -0.933 117.762 118.700 -0.009 0.000 2.142 27 N HA -0.159 4.584 4.740 0.004 0.000 0.186 27 N C 1.689 177.196 175.510 -0.006 0.000 1.023 27 N CA 1.361 54.399 53.050 -0.020 0.000 0.852 27 N CB -0.174 38.295 38.487 -0.030 0.000 0.998 27 N HN 0.421 nan 8.380 nan 0.000 0.424 28 E N 1.116 121.318 120.200 0.003 0.000 2.072 28 E HA -0.135 4.217 4.350 0.004 0.000 0.191 28 E C 2.074 178.689 176.600 0.025 0.000 0.985 28 E CA 0.320 56.726 56.400 0.011 0.000 0.801 28 E CB -0.393 29.315 29.700 0.012 0.000 0.750 28 E HN 0.308 nan 8.360 nan 0.000 0.452 29 L N 0.632 121.873 121.223 0.031 0.000 2.013 29 L HA -0.136 4.206 4.340 0.004 0.000 0.212 29 L C 2.236 179.144 176.870 0.063 0.000 1.073 29 L CA 2.465 57.335 54.840 0.050 0.000 0.753 29 L CB -0.978 41.106 42.059 0.042 0.000 0.890 29 L HN 0.162 nan 8.230 nan 0.000 0.432 30 G N -0.926 107.900 108.800 0.042 0.000 2.440 30 G HA2 -0.375 3.588 3.960 0.004 0.000 0.218 30 G HA3 -0.375 3.588 3.960 0.004 0.000 0.218 30 G C 1.689 176.615 174.900 0.043 0.000 1.154 30 G CA 0.992 46.118 45.100 0.044 0.000 0.767 30 G HN 0.492 nan 8.290 nan 0.000 0.552 31 K N -0.319 120.095 120.400 0.023 0.000 2.063 31 K HA -0.140 4.182 4.320 0.004 0.000 0.208 31 K C 2.499 179.108 176.600 0.014 0.000 1.048 31 K CA 1.407 57.700 56.287 0.009 0.000 0.928 31 K CB -0.103 32.396 32.500 -0.002 0.000 0.713 31 K HN 0.172 nan 8.250 nan 0.000 0.442 32 Q N 0.477 120.305 119.800 0.046 0.000 2.230 32 Q HA -0.040 4.303 4.340 0.004 0.000 0.202 32 Q C 2.141 178.217 176.000 0.127 0.000 0.963 32 Q CA 0.957 56.811 55.803 0.085 0.000 0.866 32 Q CB -0.060 28.750 28.738 0.119 0.000 0.931 32 Q HN 0.450 nan 8.270 nan 0.000 0.452 33 I N 0.545 121.203 120.570 0.147 0.000 2.179 33 I HA -0.259 3.913 4.170 0.004 0.000 0.242 33 I C 2.255 178.431 176.117 0.097 0.000 1.088 33 I CA 1.147 62.604 61.300 0.261 0.000 1.357 33 I CB -0.356 37.832 38.000 0.313 0.000 1.051 33 I HN 0.066 nan 8.210 nan 0.000 0.409 34 A N 0.140 122.991 122.820 0.052 0.000 1.933 34 A HA -0.193 4.129 4.320 0.004 0.000 0.218 34 A C 2.348 179.875 177.584 -0.095 0.000 1.175 34 A CA 2.352 54.388 52.037 -0.001 0.000 0.628 34 A CB -1.069 17.932 19.000 0.002 0.000 0.814 34 A HN 0.401 nan 8.150 nan 0.000 0.444 35 T N -0.798 113.675 114.554 -0.134 0.000 2.867 35 T HA -0.119 4.234 4.350 0.004 0.000 0.268 35 T C 1.453 175.895 174.700 -0.430 0.000 1.057 35 T CA 1.811 63.768 62.100 -0.240 0.000 1.136 35 T CB -0.411 68.308 68.868 -0.247 0.000 0.874 35 T HN 0.719 nan 8.240 nan 0.000 0.466 36 H N 0.223 118.960 119.070 -0.554 0.000 2.556 36 H HA 0.337 4.896 4.556 0.006 0.000 0.268 36 H C 1.661 176.494 175.328 -0.825 0.000 0.996 36 H CA 0.412 55.905 56.048 -0.924 0.000 1.157 36 H CB -0.303 28.289 29.762 -1.950 0.000 1.355 36 H HN 0.452 nan 8.280 nan 0.000 0.597 37 G N -0.580 108.003 108.800 -0.362 0.000 2.160 37 G HA2 -0.225 3.737 3.960 0.004 0.000 0.244 37 G HA3 -0.225 3.737 3.960 0.004 0.000 0.244 37 G C -0.401 174.536 174.900 0.061 0.000 1.022 37 G CA -0.002 45.016 45.100 -0.137 0.000 0.741 37 G HN 0.192 nan 8.290 nan 0.000 0.508 38 W N -0.508 120.822 121.300 0.049 0.000 2.578 38 W HA 0.752 5.415 4.660 0.005 0.000 0.353 38 W C 0.532 177.060 176.519 0.016 0.000 1.088 38 W CA -2.169 55.193 57.345 0.027 0.000 1.235 38 W CB 0.545 30.018 29.460 0.022 0.000 1.362 38 W HN 0.016 nan 8.180 nan 0.000 0.592 39 I N 2.925 123.641 120.570 0.242 0.000 2.396 39 I HA 0.114 4.287 4.170 0.004 0.000 0.292 39 I C -0.157 176.028 176.117 0.114 0.000 0.999 39 I CA -0.918 60.462 61.300 0.133 0.000 1.310 39 I CB 0.879 38.927 38.000 0.080 0.000 1.404 39 I HN -0.049 nan 8.210 nan 0.000 0.496 40 L N 7.788 129.065 121.223 0.089 0.000 2.257 40 L HA 0.466 4.809 4.340 0.004 0.000 0.290 40 L C -0.892 176.001 176.870 0.039 0.000 1.044 40 L CA -0.145 54.733 54.840 0.065 0.000 0.810 40 L CB 0.973 43.070 42.059 0.064 0.000 1.193 40 L HN 0.510 nan 8.230 nan 0.000 0.425 41 L N 5.457 126.694 121.223 0.022 0.000 2.296 41 L HA 0.729 5.072 4.340 0.004 0.000 0.286 41 L C -0.244 176.632 176.870 0.011 0.000 1.023 41 L CA 0.291 55.139 54.840 0.013 0.000 0.812 41 L CB 1.551 43.611 42.059 0.001 0.000 1.223 41 L HN 0.802 nan 8.230 nan 0.000 0.421 42 T N 2.203 116.766 114.554 0.016 0.000 2.731 42 T HA 0.524 4.876 4.350 0.004 0.000 0.300 42 T C -0.467 174.245 174.700 0.020 0.000 1.283 42 T CA -0.054 62.057 62.100 0.018 0.000 1.005 42 T CB 1.228 70.112 68.868 0.025 0.000 1.420 42 T HN 0.758 nan 8.240 nan 0.000 0.503 43 G N -0.270 108.544 108.800 0.022 0.000 2.406 43 G HA2 0.450 4.413 3.960 0.004 0.000 0.251 43 G HA3 0.450 4.413 3.960 0.004 0.000 0.251 43 G C 1.010 175.929 174.900 0.032 0.000 1.271 43 G CA 0.140 45.254 45.100 0.022 0.000 0.859 43 G HN 0.923 nan 8.290 nan 0.000 0.540 44 G N 1.361 110.177 108.800 0.026 0.000 2.985 44 G HA2 0.089 4.052 3.960 0.004 0.000 0.209 44 G HA3 0.089 4.052 3.960 0.004 0.000 0.209 44 G C 1.026 175.942 174.900 0.028 0.000 1.165 44 G CA -0.359 44.759 45.100 0.031 0.000 0.776 44 G HN 0.495 nan 8.290 nan 0.000 0.541 45 R N 0.473 120.984 120.500 0.019 0.000 2.827 45 R HA 0.304 4.647 4.340 0.004 0.000 0.269 45 R C 0.665 176.948 176.300 -0.028 0.000 1.048 45 R CA 0.050 56.146 56.100 -0.006 0.000 1.173 45 R CB 0.424 30.718 30.300 -0.010 0.000 1.070 45 R HN -0.017 nan 8.270 nan 0.000 0.498 46 S N 1.967 117.587 115.700 -0.134 0.000 3.266 46 S HA 0.331 4.803 4.470 0.004 0.000 0.209 46 S C -0.833 173.503 174.600 -0.441 0.000 1.409 46 S CA -0.442 57.504 58.200 -0.424 0.000 1.179 46 S CB -0.729 62.259 63.200 -0.353 0.000 1.218 46 S HN 0.349 nan 8.310 nan 0.000 0.514 47 L N -0.424 120.693 121.223 -0.178 0.000 2.612 47 L HA 0.760 5.102 4.340 0.004 0.000 0.256 47 L C -0.095 176.822 176.870 0.079 0.000 0.949 47 L CA 0.624 55.438 54.840 -0.043 0.000 0.867 47 L CB 0.848 42.883 42.059 -0.039 0.000 1.417 47 L HN 0.466 nan 8.230 nan 0.000 0.414 48 G N 1.961 110.818 108.800 0.094 0.000 2.698 48 G HA2 -0.178 3.785 3.960 0.004 0.000 0.233 48 G HA3 -0.178 3.785 3.960 0.004 0.000 0.233 48 G C 0.588 175.542 174.900 0.090 0.000 1.352 48 G CA -0.184 44.963 45.100 0.079 0.000 0.879 48 G HN 1.306 nan 8.290 nan 0.000 0.567 49 V N 0.540 120.488 119.914 0.057 0.000 2.313 49 V HA -0.337 3.785 4.120 0.004 0.000 0.253 49 V C 2.997 179.118 176.094 0.046 0.000 1.070 49 V CA 3.465 65.790 62.300 0.042 0.000 1.057 49 V CB -0.661 31.181 31.823 0.031 0.000 0.653 49 V HN 0.588 nan 8.190 nan 0.000 0.450 50 M N -1.090 118.547 119.600 0.063 0.000 2.254 50 M HA -0.107 4.375 4.480 0.004 0.000 0.265 50 M C 2.233 178.583 176.300 0.084 0.000 1.066 50 M CA 1.847 57.183 55.300 0.059 0.000 1.123 50 M CB -0.566 32.066 32.600 0.054 0.000 1.388 50 M HN 0.538 nan 8.290 nan 0.000 0.425 51 H N 0.698 119.775 119.070 0.011 0.000 2.395 51 H HA -0.028 4.531 4.556 0.004 0.000 0.299 51 H C 1.891 177.226 175.328 0.013 0.000 1.070 51 H CA 1.494 57.549 56.048 0.011 0.000 1.356 51 H CB 0.178 29.946 29.762 0.010 0.000 1.401 51 H HN 0.170 nan 8.280 nan 0.000 0.524 52 E N 0.482 120.586 120.200 -0.160 0.000 2.072 52 E HA -0.096 4.256 4.350 0.004 0.000 0.191 52 E C 2.397 178.928 176.600 -0.114 0.000 0.985 52 E CA 0.916 57.200 56.400 -0.193 0.000 0.801 52 E CB -0.483 29.172 29.700 -0.074 0.000 0.750 52 E HN 0.602 nan 8.360 nan 0.000 0.452 53 A N 1.257 124.047 122.820 -0.050 0.000 1.865 53 A HA -0.208 4.115 4.320 0.004 0.000 0.217 53 A C 2.331 179.900 177.584 -0.025 0.000 1.191 53 A CA 1.814 53.840 52.037 -0.019 0.000 0.623 53 A CB -0.599 18.405 19.000 0.007 0.000 0.826 53 A HN 0.172 nan 8.150 nan 0.000 0.444 54 M N -0.647 118.936 119.600 -0.029 0.000 2.082 54 M HA -0.229 4.253 4.480 0.004 0.000 0.258 54 M C 2.234 178.505 176.300 -0.047 0.000 1.071 54 M CA 2.081 57.370 55.300 -0.018 0.000 1.103 54 M CB -0.407 32.203 32.600 0.017 0.000 1.307 54 M HN 0.365 nan 8.290 nan 0.000 0.409 55 K N -0.237 120.089 120.400 -0.123 0.000 2.059 55 K HA -0.182 4.140 4.320 0.004 0.000 0.212 55 K C 1.994 178.551 176.600 -0.071 0.000 1.050 55 K CA 1.623 57.837 56.287 -0.122 0.000 0.927 55 K CB -0.755 31.606 32.500 -0.232 0.000 0.714 55 K HN 0.532 nan 8.250 nan 0.000 0.447 56 G N 1.282 110.043 108.800 -0.066 0.000 2.446 56 G HA2 -0.294 3.668 3.960 0.004 0.000 0.217 56 G HA3 -0.294 3.668 3.960 0.004 0.000 0.217 56 G C 1.675 176.565 174.900 -0.016 0.000 1.168 56 G CA 1.180 46.259 45.100 -0.034 0.000 0.771 56 G HN 0.392 nan 8.290 nan 0.000 0.551 57 A N 0.321 123.138 122.820 -0.005 0.000 1.902 57 A HA -0.005 4.318 4.320 0.004 0.000 0.217 57 A C 2.364 179.949 177.584 0.001 0.000 1.181 57 A CA 2.008 54.051 52.037 0.009 0.000 0.623 57 A CB -0.346 18.669 19.000 0.026 0.000 0.818 57 A HN 0.241 nan 8.150 nan 0.000 0.443 58 K N -0.416 119.982 120.400 -0.004 0.000 2.026 58 K HA -0.165 4.158 4.320 0.004 0.000 0.208 58 K C 2.021 178.615 176.600 -0.009 0.000 1.048 58 K CA 1.587 57.872 56.287 -0.003 0.000 0.929 58 K CB -0.374 32.125 32.500 -0.003 0.000 0.713 58 K HN 0.732 nan 8.250 nan 0.000 0.439 59 E N 0.109 120.300 120.200 -0.015 0.000 2.160 59 E HA -0.152 4.201 4.350 0.004 0.000 0.195 59 E C 0.867 177.456 176.600 -0.019 0.000 0.991 59 E CA 1.013 57.403 56.400 -0.017 0.000 0.810 59 E CB 0.054 29.741 29.700 -0.021 0.000 0.742 59 E HN 0.237 nan 8.360 nan 0.000 0.466 60 A N -0.284 122.524 122.820 -0.020 0.000 2.415 60 A HA 0.371 4.694 4.320 0.004 0.000 0.248 60 A C 1.321 178.888 177.584 -0.028 0.000 1.299 60 A CA 0.643 52.664 52.037 -0.028 0.000 0.899 60 A CB -0.158 18.822 19.000 -0.033 0.000 0.997 60 A HN 0.383 nan 8.150 nan 0.000 0.506 61 G N -1.348 107.440 108.800 -0.019 0.000 2.148 61 G HA2 -0.090 3.873 3.960 0.004 0.000 0.254 61 G HA3 -0.090 3.873 3.960 0.004 0.000 0.254 61 G C 0.713 175.608 174.900 -0.010 0.000 0.981 61 G CA 0.339 45.429 45.100 -0.016 0.000 0.670 61 G HN 1.397 nan 8.290 nan 0.000 0.528 62 G N -0.839 107.960 108.800 -0.003 0.000 2.537 62 G HA2 0.568 4.530 3.960 0.004 0.000 0.273 62 G HA3 0.568 4.530 3.960 0.004 0.000 0.273 62 G C 0.129 175.042 174.900 0.021 0.000 1.189 62 G CA 0.532 45.640 45.100 0.013 0.000 0.881 62 G HN 0.485 nan 8.290 nan 0.000 0.535 63 T N 0.572 115.145 114.554 0.032 0.000 2.882 63 T HA 0.547 4.900 4.350 0.004 0.000 0.287 63 T C 0.509 175.232 174.700 0.039 0.000 0.992 63 T CA -0.075 62.044 62.100 0.033 0.000 1.076 63 T CB 1.147 70.035 68.868 0.034 0.000 0.961 63 T HN 0.782 nan 8.240 nan 0.000 0.490 64 T N 0.521 115.094 114.554 0.032 0.000 2.841 64 T HA 0.754 5.107 4.350 0.004 0.000 0.283 64 T C -0.553 174.165 174.700 0.029 0.000 1.000 64 T CA -0.847 61.272 62.100 0.033 0.000 0.977 64 T CB 0.670 69.556 68.868 0.030 0.000 0.979 64 T HN 0.432 nan 8.240 nan 0.000 0.446 65 I N 1.929 122.516 120.570 0.027 0.000 2.436 65 I HA 0.613 4.786 4.170 0.004 0.000 0.289 65 I C 0.540 176.670 176.117 0.022 0.000 1.010 65 I CA -0.926 60.387 61.300 0.022 0.000 1.098 65 I CB 2.041 40.051 38.000 0.018 0.000 1.266 65 I HN 0.955 nan 8.210 nan 0.000 0.434 66 G N 5.674 114.487 108.800 0.022 0.000 2.422 66 G HA2 0.598 4.561 3.960 0.004 0.000 0.317 66 G HA3 0.598 4.561 3.960 0.004 0.000 0.317 66 G C -0.809 174.101 174.900 0.017 0.000 1.210 66 G CA -0.397 44.717 45.100 0.023 0.000 0.930 66 G HN 0.329 nan 8.290 nan 0.000 0.468 67 V N 3.503 123.426 119.914 0.014 0.000 2.439 67 V HA 0.564 4.686 4.120 0.004 0.000 0.282 67 V C 0.145 176.245 176.094 0.010 0.000 1.039 67 V CA -0.393 61.913 62.300 0.010 0.000 0.913 67 V CB 0.930 32.758 31.823 0.007 0.000 0.983 67 V HN 0.580 nan 8.190 nan 0.000 0.460 68 L N 6.612 127.840 121.223 0.008 0.000 2.350 68 L HA 0.658 5.001 4.340 0.004 0.000 0.260 68 L C -2.337 174.536 176.870 0.005 0.000 1.015 68 L CA -1.725 53.118 54.840 0.006 0.000 0.821 68 L CB 2.845 44.908 42.059 0.006 0.000 1.370 68 L HN 0.416 nan 8.230 nan 0.000 0.416 69 P HA 0.354 nan 4.420 nan 0.000 0.346 69 P C -0.889 176.413 177.300 0.002 0.000 1.325 69 P CA -0.393 62.709 63.100 0.003 0.000 0.803 69 P CB 0.833 32.535 31.700 0.003 0.000 1.856 70 G N -0.234 108.567 108.800 0.002 0.000 2.643 70 G HA2 0.708 4.671 3.960 0.004 0.000 0.305 70 G HA3 0.708 4.671 3.960 0.004 0.000 0.305 70 G C -2.669 172.232 174.900 0.001 0.000 1.387 70 G CA -0.809 44.291 45.100 0.002 0.000 0.982 70 G HN 0.443 nan 8.290 nan 0.000 0.501 71 P HA 0.876 nan 4.420 nan 0.000 0.296 71 P C -1.486 175.814 177.300 0.000 0.000 1.287 71 P CA -0.437 62.664 63.100 0.001 0.000 0.995 71 P CB 2.051 33.752 31.700 0.001 0.000 1.423 72 D N -2.119 118.282 120.400 0.001 0.000 2.879 72 D HA 0.680 5.323 4.640 0.004 0.000 0.236 72 D C -0.147 176.153 176.300 0.001 0.000 1.171 72 D CA 0.490 54.491 54.000 0.001 0.000 0.868 72 D CB 1.570 42.371 40.800 0.002 0.000 1.598 72 D HN 0.961 nan 8.370 nan 0.000 0.497 77 S N 2.356 118.064 115.700 0.014 0.000 2.536 77 S HA 0.028 4.500 4.470 0.004 0.000 0.290 77 S C 1.210 175.842 174.600 0.054 0.000 1.302 77 S CA 1.390 59.619 58.200 0.050 0.000 1.037 77 S CB 0.339 63.618 63.200 0.132 0.000 0.804 77 S HN 0.860 nan 8.310 nan 0.000 0.506 78 D N 2.615 123.055 120.400 0.066 0.000 2.277 78 D HA 0.126 4.768 4.640 0.004 0.000 0.208 78 D C 1.765 178.095 176.300 0.050 0.000 0.962 78 D CA 1.115 55.145 54.000 0.050 0.000 0.865 78 D CB -0.300 40.529 40.800 0.047 0.000 0.939 78 D HN 0.559 nan 8.370 nan 0.000 0.510 79 A N 0.278 123.140 122.820 0.070 0.000 2.239 79 A HA 0.072 4.395 4.320 0.004 0.000 0.209 79 A C 0.797 178.406 177.584 0.041 0.000 1.171 79 A CA 0.143 52.209 52.037 0.049 0.000 0.768 79 A CB -0.036 18.990 19.000 0.042 0.000 0.790 79 A HN 0.062 nan 8.150 nan 0.000 0.478 80 V N 1.409 121.349 119.914 0.044 0.000 2.385 80 V HA 0.102 4.225 4.120 0.004 0.000 0.269 80 V C 0.360 176.470 176.094 0.027 0.000 1.043 80 V CA -0.382 61.940 62.300 0.035 0.000 0.906 80 V CB 1.090 32.934 31.823 0.035 0.000 0.995 80 V HN 0.410 nan 8.190 nan 0.000 0.467 81 D N 3.727 124.141 120.400 0.024 0.000 2.106 81 D HA 0.096 4.738 4.640 0.004 0.000 0.203 81 D C 0.644 176.954 176.300 0.017 0.000 0.977 81 D CA 1.436 55.447 54.000 0.019 0.000 0.844 81 D CB 0.355 41.166 40.800 0.019 0.000 1.002 81 D HN 0.450 nan 8.370 nan 0.000 0.461 82 I N 2.503 123.084 120.570 0.018 0.000 2.330 82 I HA 0.224 4.396 4.170 0.004 0.000 0.286 82 I C -2.501 173.625 176.117 0.015 0.000 1.025 82 I CA -2.033 59.277 61.300 0.015 0.000 1.197 82 I CB 1.878 39.887 38.000 0.015 0.000 1.358 82 I HN -0.294 nan 8.210 nan 0.000 0.467 83 P HA 0.257 nan 4.420 nan 0.000 0.287 83 P C -0.729 176.577 177.300 0.010 0.000 1.281 83 P CA -0.255 62.853 63.100 0.013 0.000 0.781 83 P CB 0.714 32.421 31.700 0.011 0.000 0.903 84 I N 4.665 125.241 120.570 0.010 0.000 2.337 84 I HA 0.170 4.343 4.170 0.004 0.000 0.285 84 I C -0.121 176.000 176.117 0.007 0.000 1.041 84 I CA -0.713 60.592 61.300 0.008 0.000 1.199 84 I CB 0.976 38.981 38.000 0.007 0.000 1.370 84 I HN 0.037 nan 8.210 nan 0.000 0.470 85 V N 6.377 126.295 119.914 0.006 0.000 2.364 85 V HA 0.226 4.348 4.120 0.004 0.000 0.272 85 V C 1.382 177.479 176.094 0.004 0.000 1.036 85 V CA -0.186 62.117 62.300 0.005 0.000 0.880 85 V CB 1.123 32.948 31.823 0.004 0.000 0.991 85 V HN 0.855 nan 8.190 nan 0.000 0.460 86 T N 0.294 114.850 114.554 0.004 0.000 3.034 86 T HA 0.218 4.570 4.350 0.004 0.000 0.248 86 T C 1.562 176.264 174.700 0.003 0.000 1.040 86 T CA 0.881 62.983 62.100 0.004 0.000 1.107 86 T CB 0.182 69.052 68.868 0.004 0.000 0.932 86 T HN 1.506 nan 8.240 nan 0.000 0.474 87 G N 1.694 110.496 108.800 0.003 0.000 2.168 87 G HA2 -0.209 3.753 3.960 0.004 0.000 0.257 87 G HA3 -0.209 3.753 3.960 0.004 0.000 0.257 87 G C 0.050 174.952 174.900 0.003 0.000 0.997 87 G CA 0.443 45.544 45.100 0.003 0.000 0.708 87 G HN 0.655 nan 8.290 nan 0.000 0.520 88 L N 1.788 123.014 121.223 0.003 0.000 2.475 88 L HA 0.526 4.869 4.340 0.004 0.000 0.253 88 L C 1.610 178.482 176.870 0.004 0.000 1.137 88 L CA -0.331 54.511 54.840 0.004 0.000 1.058 88 L CB 0.300 42.362 42.059 0.004 0.000 1.382 88 L HN 0.239 nan 8.230 nan 0.000 0.416 92 R N 0.834 121.339 120.500 0.008 0.000 2.695 92 R HA 0.381 4.724 4.340 0.004 0.000 0.288 92 R C -1.926 174.377 176.300 0.006 0.000 1.344 92 R CA -0.403 55.702 56.100 0.008 0.000 1.005 92 R CB 0.725 31.032 30.300 0.011 0.000 1.233 92 R HN 0.710 nan 8.270 nan 0.000 0.442 93 D N 3.018 123.421 120.400 0.005 0.000 2.433 93 D HA -0.048 4.594 4.640 0.004 0.000 0.274 93 D C -0.028 176.274 176.300 0.003 0.000 1.344 93 D CA 0.430 54.432 54.000 0.003 0.000 0.989 93 D CB 0.515 41.318 40.800 0.004 0.000 1.116 93 D HN 0.391 nan 8.370 nan 0.000 0.533 94 N N 1.696 120.397 118.700 0.001 0.000 2.295 94 N HA 0.157 4.899 4.740 0.004 0.000 0.221 94 N C 1.219 176.726 175.510 -0.005 0.000 1.129 94 N CA -0.137 52.913 53.050 -0.001 0.000 0.836 94 N CB 0.370 38.857 38.487 0.001 0.000 1.040 94 N HN 0.455 nan 8.380 nan 0.000 0.494 95 I N -0.498 120.069 120.570 -0.005 0.000 2.494 95 I HA -0.107 4.066 4.170 0.004 0.000 0.250 95 I C 2.141 178.251 176.117 -0.011 0.000 1.112 95 I CA 0.358 61.654 61.300 -0.007 0.000 1.438 95 I CB -0.012 37.987 38.000 -0.003 0.000 1.111 95 I HN 0.159 nan 8.210 nan 0.000 0.431 96 N N 1.747 120.439 118.700 -0.012 0.000 2.018 96 N HA -0.216 4.527 4.740 0.004 0.000 0.196 96 N C 1.904 177.398 175.510 -0.027 0.000 1.043 96 N CA 2.213 55.252 53.050 -0.019 0.000 0.856 96 N CB -0.181 38.296 38.487 -0.017 0.000 1.042 96 N HN 0.332 nan 8.380 nan 0.000 0.423 97 A N 1.336 124.140 122.820 -0.026 0.000 1.873 97 A HA -0.119 4.204 4.320 0.004 0.000 0.218 97 A C 2.528 180.094 177.584 -0.030 0.000 1.193 97 A CA 1.509 53.528 52.037 -0.031 0.000 0.629 97 A CB -0.855 18.131 19.000 -0.023 0.000 0.826 97 A HN 0.393 nan 8.150 nan 0.000 0.447 98 L N -0.733 120.476 121.223 -0.022 0.000 2.270 98 L HA -0.032 4.311 4.340 0.004 0.000 0.210 98 L C 2.436 179.292 176.870 -0.024 0.000 1.104 98 L CA 1.172 56.000 54.840 -0.021 0.000 0.804 98 L CB -0.315 41.736 42.059 -0.014 0.000 0.937 98 L HN 0.311 nan 8.230 nan 0.000 0.450 99 S N -1.066 114.619 115.700 -0.024 0.000 2.458 99 S HA 0.040 4.513 4.470 0.004 0.000 0.223 99 S C 1.015 175.593 174.600 -0.036 0.000 1.019 99 S CA -0.060 58.125 58.200 -0.025 0.000 0.937 99 S CB 0.150 63.340 63.200 -0.017 0.000 0.788 99 S HN 0.242 nan 8.310 nan 0.000 0.511 100 S N 2.841 118.513 115.700 -0.046 0.000 2.565 100 S HA 0.249 4.721 4.470 0.004 0.000 0.276 100 S C 0.972 175.521 174.600 -0.084 0.000 1.326 100 S CA -0.684 57.475 58.200 -0.068 0.000 1.045 100 S CB 0.605 63.762 63.200 -0.071 0.000 0.918 100 S HN 0.340 nan 8.310 nan 0.000 0.505 101 N N 0.777 119.409 118.700 -0.115 0.000 2.142 101 N HA -0.038 4.705 4.740 0.004 0.000 0.186 101 N C 0.106 175.524 175.510 -0.154 0.000 1.023 101 N CA 1.077 54.046 53.050 -0.135 0.000 0.852 101 N CB 0.074 38.453 38.487 -0.180 0.000 0.998 101 N HN 0.307 nan 8.380 nan 0.000 0.424 102 V N 1.002 120.805 119.914 -0.185 0.000 2.971 102 V HA 0.443 4.565 4.120 0.004 0.000 0.309 102 V C -0.725 175.280 176.094 -0.148 0.000 1.130 102 V CA -0.799 61.391 62.300 -0.183 0.000 0.964 102 V CB 2.629 34.296 31.823 -0.259 0.000 1.029 102 V HN -0.054 nan 8.190 nan 0.000 0.427 103 L N 3.193 124.347 121.223 -0.115 0.000 2.346 103 L HA 0.823 5.166 4.340 0.004 0.000 0.276 103 L C -0.870 175.951 176.870 -0.082 0.000 1.006 103 L CA -0.776 54.010 54.840 -0.089 0.000 0.817 103 L CB 2.089 44.100 42.059 -0.079 0.000 1.272 103 L HN 0.379 nan 8.230 nan 0.000 0.421 104 V N 1.769 121.644 119.914 -0.065 0.000 2.483 104 V HA 0.726 4.849 4.120 0.004 0.000 0.297 104 V C -0.054 176.017 176.094 -0.038 0.000 1.027 104 V CA -0.644 61.627 62.300 -0.048 0.000 0.855 104 V CB 1.679 33.482 31.823 -0.032 0.000 0.995 104 V HN 0.836 nan 8.190 nan 0.000 0.424 105 A N 4.597 127.392 122.820 -0.042 0.000 2.276 105 A HA 0.809 5.131 4.320 0.004 0.000 0.316 105 A C -0.564 177.016 177.584 -0.007 0.000 1.229 105 A CA -0.482 51.535 52.037 -0.033 0.000 0.851 105 A CB 1.126 20.088 19.000 -0.063 0.000 1.165 105 A HN 0.750 nan 8.150 nan 0.000 0.513 106 V N 2.996 122.913 119.914 0.004 0.000 2.313 106 V HA 0.677 4.799 4.120 0.004 0.000 0.278 106 V C 0.861 176.968 176.094 0.022 0.000 1.017 106 V CA 0.577 62.886 62.300 0.015 0.000 0.823 106 V CB -0.078 31.755 31.823 0.017 0.000 1.010 106 V HN 1.991 nan 8.190 nan 0.000 0.443 107 G N 4.628 113.446 108.800 0.029 0.000 2.782 107 G HA2 0.055 4.018 3.960 0.004 0.000 0.228 107 G HA3 0.055 4.018 3.960 0.004 0.000 0.228 107 G C -1.037 173.890 174.900 0.045 0.000 1.372 107 G CA 0.149 45.271 45.100 0.036 0.000 0.862 107 G HN 1.010 nan 8.290 nan 0.000 0.547 108 M N -0.124 119.508 119.600 0.053 0.000 2.465 108 M HA 0.786 5.269 4.480 0.004 0.000 0.284 108 M C 0.040 176.375 176.300 0.058 0.000 1.212 108 M CA 0.412 55.756 55.300 0.073 0.000 0.910 108 M CB 1.689 34.355 32.600 0.110 0.000 1.725 108 M HN 2.533 nan 8.290 nan 0.000 0.477 109 G N 2.977 111.814 108.800 0.062 0.000 2.441 109 G HA2 0.503 4.466 3.960 0.004 0.000 0.294 109 G HA3 0.503 4.466 3.960 0.004 0.000 0.294 109 G C -3.048 171.883 174.900 0.051 0.000 1.393 109 G CA -0.780 44.346 45.100 0.043 0.000 0.796 109 G HN 0.449 nan 8.290 nan 0.000 0.494 110 P HA -0.045 nan 4.420 nan 0.000 0.214 110 P C 2.119 179.446 177.300 0.046 0.000 1.163 110 P CA 2.213 65.334 63.100 0.035 0.000 0.889 110 P CB 0.061 31.772 31.700 0.018 0.000 0.790 111 G N -1.171 107.651 108.800 0.035 0.000 2.440 111 G HA2 -0.256 3.707 3.960 0.004 0.000 0.218 111 G HA3 -0.256 3.707 3.960 0.004 0.000 0.218 111 G C 1.421 176.343 174.900 0.036 0.000 1.154 111 G CA 1.669 46.788 45.100 0.032 0.000 0.767 111 G HN 0.211 nan 8.290 nan 0.000 0.552 112 T N 1.753 116.331 114.554 0.039 0.000 2.737 112 T HA 0.060 4.413 4.350 0.004 0.000 0.265 112 T C 2.835 177.562 174.700 0.045 0.000 1.038 112 T CA 1.438 63.555 62.100 0.029 0.000 1.144 112 T CB -0.466 68.420 68.868 0.030 0.000 0.866 112 T HN 0.383 nan 8.240 nan 0.000 0.434 113 A N 1.792 124.688 122.820 0.127 0.000 1.903 113 A HA -0.037 4.286 4.320 0.004 0.000 0.219 113 A C 2.661 180.382 177.584 0.229 0.000 1.191 113 A CA 2.194 54.401 52.037 0.283 0.000 0.638 113 A CB -1.243 17.920 19.000 0.272 0.000 0.823 113 A HN 0.544 nan 8.150 nan 0.000 0.451 114 A N -0.737 122.162 122.820 0.131 0.000 1.898 114 A HA -0.149 4.174 4.320 0.004 0.000 0.216 114 A C 1.957 179.576 177.584 0.058 0.000 1.181 114 A CA 1.657 53.754 52.037 0.100 0.000 0.620 114 A CB -0.524 18.515 19.000 0.064 0.000 0.819 114 A HN 0.644 nan 8.150 nan 0.000 0.442 115 E N -0.379 119.835 120.200 0.024 0.000 2.031 115 E HA -0.137 4.216 4.350 0.004 0.000 0.193 115 E C 2.052 178.623 176.600 -0.049 0.000 0.994 115 E CA 1.417 57.811 56.400 -0.010 0.000 0.800 115 E CB -0.288 29.401 29.700 -0.019 0.000 0.752 115 E HN 0.375 nan 8.360 nan 0.000 0.447 116 V N 1.423 121.270 119.914 -0.111 0.000 2.255 116 V HA -0.326 3.797 4.120 0.004 0.000 0.247 116 V C 2.348 178.347 176.094 -0.158 0.000 1.051 116 V CA 2.036 64.181 62.300 -0.259 0.000 1.018 116 V CB -0.844 30.581 31.823 -0.663 0.000 0.641 116 V HN 0.353 nan 8.190 nan 0.000 0.445 117 A N -0.506 122.322 122.820 0.012 0.000 1.933 117 A HA -0.150 4.172 4.320 0.004 0.000 0.218 117 A C 2.225 179.846 177.584 0.062 0.000 1.175 117 A CA 1.809 53.934 52.037 0.147 0.000 0.628 117 A CB -0.548 18.628 19.000 0.293 0.000 0.814 117 A HN 0.515 nan 8.150 nan 0.000 0.444 118 L N -0.905 120.340 121.223 0.037 0.000 2.093 118 L HA -0.179 4.163 4.340 0.004 0.000 0.208 118 L C 3.086 179.953 176.870 -0.004 0.000 1.085 118 L CA 0.964 55.815 54.840 0.018 0.000 0.755 118 L CB -0.487 41.581 42.059 0.015 0.000 0.904 118 L HN 0.443 nan 8.230 nan 0.000 0.435 119 A N 0.182 122.986 122.820 -0.025 0.000 1.902 119 A HA -0.155 4.168 4.320 0.004 0.000 0.217 119 A C 2.216 179.781 177.584 -0.031 0.000 1.181 119 A CA 1.382 53.397 52.037 -0.037 0.000 0.623 119 A CB -0.672 18.292 19.000 -0.061 0.000 0.818 119 A HN 0.366 nan 8.150 nan 0.000 0.443 120 L N -0.745 120.460 121.223 -0.030 0.000 2.141 120 L HA -0.170 4.173 4.340 0.004 0.000 0.209 120 L C 2.533 179.400 176.870 -0.004 0.000 1.094 120 L CA 1.689 56.519 54.840 -0.016 0.000 0.763 120 L CB -0.408 41.648 42.059 -0.005 0.000 0.908 120 L HN 0.402 nan 8.230 nan 0.000 0.437 121 K N 1.387 121.790 120.400 0.005 0.000 2.057 121 K HA -0.122 4.201 4.320 0.004 0.000 0.207 121 K C 1.839 178.439 176.600 -0.001 0.000 1.049 121 K CA 1.645 57.936 56.287 0.007 0.000 0.931 121 K CB -0.298 32.213 32.500 0.018 0.000 0.714 121 K HN 0.185 nan 8.250 nan 0.000 0.440 122 A N 0.620 123.437 122.820 -0.005 0.000 2.235 122 A HA 0.061 4.384 4.320 0.004 0.000 0.208 122 A C -0.360 177.216 177.584 -0.013 0.000 1.172 122 A CA 0.511 52.542 52.037 -0.010 0.000 0.786 122 A CB -0.342 18.651 19.000 -0.013 0.000 0.804 122 A HN 0.352 nan 8.150 nan 0.000 0.479 123 K N -0.414 119.979 120.400 -0.012 0.000 3.162 123 K HA -0.144 4.179 4.320 0.004 0.000 0.268 123 K C -0.881 175.710 176.600 -0.015 0.000 1.062 123 K CA 1.139 57.418 56.287 -0.012 0.000 0.769 123 K CB -2.042 30.451 32.500 -0.011 0.000 1.274 123 K HN 0.761 nan 8.250 nan 0.000 0.478 124 K N 0.725 121.114 120.400 -0.019 0.000 2.259 124 K HA 0.452 4.775 4.320 0.004 0.000 0.249 124 K C -2.426 174.166 176.600 -0.014 0.000 0.942 124 K CA -2.090 54.182 56.287 -0.026 0.000 0.816 124 K CB 2.195 34.671 32.500 -0.039 0.000 1.155 124 K HN -0.132 nan 8.250 nan 0.000 0.428 125 P HA 0.132 nan 4.420 nan 0.000 0.279 125 P C -0.735 176.572 177.300 0.012 0.000 1.239 125 P CA -0.396 62.737 63.100 0.054 0.000 0.789 125 P CB 0.967 32.695 31.700 0.046 0.000 0.933 126 V N 3.860 123.814 119.914 0.067 0.000 2.540 126 V HA 0.251 4.373 4.120 0.004 0.000 0.302 126 V C 0.215 176.347 176.094 0.064 0.000 1.035 126 V CA -0.841 61.457 62.300 -0.003 0.000 0.873 126 V CB 2.255 34.026 31.823 -0.087 0.000 0.992 126 V HN 0.257 nan 8.190 nan 0.000 0.428 127 V N 6.027 125.943 119.914 0.004 0.000 2.383 127 V HA 0.415 4.538 4.120 0.004 0.000 0.275 127 V C -0.066 176.031 176.094 0.005 0.000 1.036 127 V CA -0.433 61.882 62.300 0.025 0.000 0.889 127 V CB 1.460 33.268 31.823 -0.025 0.000 0.985 127 V HN 0.623 nan 8.190 nan 0.000 0.459 128 L N 6.211 127.451 121.223 0.029 0.000 2.264 128 L HA 0.481 4.824 4.340 0.004 0.000 0.287 128 L C -0.659 176.232 176.870 0.035 0.000 1.039 128 L CA -0.428 54.426 54.840 0.023 0.000 0.829 128 L CB 1.290 43.376 42.059 0.046 0.000 1.211 128 L HN 0.474 nan 8.230 nan 0.000 0.427 129 L N 3.622 124.861 121.223 0.026 0.000 2.305 129 L HA 0.669 5.012 4.340 0.004 0.000 0.284 129 L C 0.743 177.632 176.870 0.032 0.000 1.013 129 L CA 0.275 55.132 54.840 0.029 0.000 0.819 129 L CB 1.470 43.542 42.059 0.022 0.000 1.227 129 L HN 0.713 nan 8.230 nan 0.000 0.417 130 G N 2.113 110.934 108.800 0.036 0.000 2.176 130 G HA2 -0.264 3.699 3.960 0.004 0.000 0.252 130 G HA3 -0.264 3.699 3.960 0.004 0.000 0.252 130 G C 0.228 175.154 174.900 0.043 0.000 1.024 130 G CA 0.473 45.594 45.100 0.035 0.000 0.755 130 G HN 1.025 nan 8.290 nan 0.000 0.507 131 T N -3.026 111.561 114.554 0.055 0.000 2.927 131 T HA 0.713 5.066 4.350 0.004 0.000 0.281 131 T C 0.109 174.850 174.700 0.068 0.000 0.998 131 T CA -0.460 61.684 62.100 0.073 0.000 1.019 131 T CB 2.387 71.320 68.868 0.107 0.000 1.061 131 T HN 0.215 nan 8.240 nan 0.000 0.518 132 Q N 0.864 120.705 119.800 0.069 0.000 2.256 132 Q HA 0.410 4.753 4.340 0.004 0.000 0.232 132 Q C -1.816 174.220 176.000 0.060 0.000 0.965 132 Q CA -2.296 53.538 55.803 0.051 0.000 0.908 132 Q CB 1.092 29.852 28.738 0.036 0.000 1.209 132 Q HN 0.394 nan 8.270 nan 0.000 0.489 133 P HA -0.098 nan 4.420 nan 0.000 0.222 133 P C -0.041 177.288 177.300 0.049 0.000 1.147 133 P CA 0.955 64.083 63.100 0.047 0.000 0.790 133 P CB 0.453 32.172 31.700 0.032 0.000 0.780 134 E N 0.237 120.458 120.200 0.035 0.000 2.085 134 E HA -0.161 4.192 4.350 0.004 0.000 0.194 134 E C 2.167 178.790 176.600 0.038 0.000 0.994 134 E CA 1.722 58.133 56.400 0.019 0.000 0.801 134 E CB -1.288 28.402 29.700 -0.016 0.000 0.743 134 E HN 0.196 nan 8.360 nan 0.000 0.453 135 A N 0.870 123.735 122.820 0.075 0.000 1.898 135 A HA -0.196 4.126 4.320 0.004 0.000 0.216 135 A C 1.988 179.733 177.584 0.268 0.000 1.181 135 A CA 1.533 53.671 52.037 0.169 0.000 0.620 135 A CB -0.448 18.712 19.000 0.268 0.000 0.819 135 A HN 0.207 nan 8.150 nan 0.000 0.442 136 E N -0.113 120.200 120.200 0.189 0.000 2.110 136 E HA -0.185 4.168 4.350 0.004 0.000 0.193 136 E C 2.043 178.715 176.600 0.119 0.000 0.988 136 E CA 1.474 57.972 56.400 0.163 0.000 0.804 136 E CB -0.107 29.653 29.700 0.100 0.000 0.745 136 E HN 0.594 nan 8.360 nan 0.000 0.458 137 K N 0.090 120.542 120.400 0.086 0.000 2.031 137 K HA -0.096 4.226 4.320 0.004 0.000 0.205 137 K C 1.946 178.567 176.600 0.035 0.000 1.049 137 K CA 0.996 57.313 56.287 0.050 0.000 0.939 137 K CB -0.241 32.284 32.500 0.042 0.000 0.717 137 K HN 0.031 nan 8.250 nan 0.000 0.438 138 F N 1.030 120.902 119.950 -0.131 0.000 2.069 138 F HA -0.219 4.299 4.527 -0.014 0.000 0.298 138 F C 1.690 177.346 175.800 -0.240 0.000 1.113 138 F CA 1.588 59.435 58.000 -0.256 0.000 1.214 138 F CB -0.364 38.364 39.000 -0.453 0.000 0.978 138 F HN -0.078 nan 8.300 nan 0.000 0.474 139 F N -0.020 119.871 119.950 -0.098 0.000 2.146 139 F HA -0.165 4.368 4.527 0.009 0.000 0.298 139 F C 2.492 178.179 175.800 -0.188 0.000 1.096 139 F CA 1.539 59.419 58.000 -0.201 0.000 1.275 139 F CB -1.157 37.835 39.000 -0.015 0.000 1.008 139 F HN -0.156 nan 8.300 nan 0.000 0.480 140 T N -0.581 114.003 114.554 0.051 0.000 2.759 140 T HA -0.244 4.109 4.350 0.004 0.000 0.269 140 T C 2.231 176.883 174.700 -0.081 0.000 1.042 140 T CA 1.673 63.759 62.100 -0.024 0.000 1.140 140 T CB -0.568 68.292 68.868 -0.013 0.000 0.864 140 T HN 0.411 nan 8.240 nan 0.000 0.455 141 S N 1.430 117.051 115.700 -0.131 0.000 2.399 141 S HA -0.003 4.469 4.470 0.004 0.000 0.231 141 S C 2.071 176.553 174.600 -0.197 0.000 1.022 141 S CA 0.699 58.807 58.200 -0.153 0.000 0.983 141 S CB -0.684 62.420 63.200 -0.159 0.000 0.803 141 S HN 0.470 nan 8.310 nan 0.000 0.480 142 L N 0.560 121.610 121.223 -0.289 0.000 2.005 142 L HA 0.127 4.469 4.340 0.004 0.000 0.207 142 L C 0.612 177.417 176.870 -0.110 0.000 1.072 142 L CA 1.292 55.998 54.840 -0.224 0.000 0.744 142 L CB -0.263 41.646 42.059 -0.249 0.000 0.895 142 L HN 0.367 nan 8.230 nan 0.000 0.433 143 D N -1.584 118.768 120.400 -0.080 0.000 2.319 143 D HA 0.278 4.921 4.640 0.004 0.000 0.237 143 D C 0.512 176.772 176.300 -0.066 0.000 1.353 143 D CA 0.174 54.138 54.000 -0.059 0.000 0.992 143 D CB 1.605 42.380 40.800 -0.041 0.000 1.368 143 D HN 0.044 nan 8.370 nan 0.000 0.564 144 A N 2.429 125.208 122.820 -0.069 0.000 1.903 144 A HA -0.109 4.214 4.320 0.004 0.000 0.219 144 A C 2.025 179.543 177.584 -0.110 0.000 1.191 144 A CA 2.254 54.243 52.037 -0.081 0.000 0.638 144 A CB -0.719 18.243 19.000 -0.063 0.000 0.823 144 A HN 0.563 nan 8.150 nan 0.000 0.451 145 G N -0.888 107.861 108.800 -0.084 0.000 2.448 145 G HA2 -0.044 3.918 3.960 0.004 0.000 0.219 145 G HA3 -0.044 3.918 3.960 0.004 0.000 0.219 145 G C 1.382 176.219 174.900 -0.105 0.000 1.127 145 G CA 1.017 46.069 45.100 -0.080 0.000 0.766 145 G HN 0.464 nan 8.290 nan 0.000 0.552 146 L N 0.183 121.347 121.223 -0.097 0.000 2.554 146 L HA 0.248 4.591 4.340 0.004 0.000 0.225 146 L C 0.125 176.927 176.870 -0.114 0.000 1.104 146 L CA -0.196 54.621 54.840 -0.038 0.000 0.866 146 L CB 0.628 42.684 42.059 -0.005 0.000 1.047 146 L HN -0.085 nan 8.230 nan 0.000 0.468 147 V N -0.131 119.625 119.914 -0.263 0.000 2.394 147 V HA 0.214 4.337 4.120 0.004 0.000 0.282 147 V C -0.921 174.929 176.094 -0.405 0.000 1.031 147 V CA -0.461 61.721 62.300 -0.197 0.000 0.881 147 V CB 1.052 32.834 31.823 -0.069 0.000 0.982 147 V HN 0.199 nan 8.190 nan 0.000 0.451 148 H N 2.492 121.553 119.070 -0.015 0.000 2.860 148 H HA 0.490 5.053 4.556 0.013 0.000 0.312 148 H C -0.539 174.787 175.328 -0.002 0.000 0.995 148 H CA -0.583 55.459 56.048 -0.011 0.000 1.311 148 H CB 1.571 31.319 29.762 -0.023 0.000 1.478 148 H HN 0.410 nan 8.280 nan 0.000 0.508 149 V N 2.690 122.652 119.914 0.080 0.000 2.408 149 V HA 0.498 4.621 4.120 0.004 0.000 0.267 149 V C 0.509 176.641 176.094 0.063 0.000 1.047 149 V CA -0.450 61.888 62.300 0.064 0.000 0.937 149 V CB 0.549 32.401 31.823 0.048 0.000 0.999 149 V HN 0.921 nan 8.190 nan 0.000 0.472 150 A N 4.174 127.027 122.820 0.055 0.000 2.305 150 A HA 0.771 5.093 4.320 0.004 0.000 0.322 150 A C 0.973 178.579 177.584 0.037 0.000 1.187 150 A CA 0.020 52.083 52.037 0.044 0.000 0.825 150 A CB 1.469 20.491 19.000 0.036 0.000 1.164 150 A HN 1.112 nan 8.150 nan 0.000 0.498 151 A N 1.659 124.499 122.820 0.033 0.000 2.208 151 A HA 0.427 4.749 4.320 0.004 0.000 0.209 151 A C 0.375 177.975 177.584 0.027 0.000 1.161 151 A CA 1.276 53.331 52.037 0.029 0.000 0.782 151 A CB -0.369 18.647 19.000 0.026 0.000 0.816 151 A HN 1.034 nan 8.150 nan 0.000 0.477 152 D N -4.584 115.833 120.400 0.027 0.000 2.808 152 D HA 0.086 4.729 4.640 0.004 0.000 0.294 152 D C 0.240 176.557 176.300 0.027 0.000 1.278 152 D CA -0.075 53.941 54.000 0.026 0.000 0.756 152 D CB 0.283 41.097 40.800 0.024 0.000 1.271 152 D HN -0.150 nan 8.370 nan 0.000 0.425 153 V N 0.513 120.444 119.914 0.028 0.000 2.343 153 V HA -0.112 4.010 4.120 0.004 0.000 0.247 153 V C 2.638 178.755 176.094 0.038 0.000 1.051 153 V CA 2.712 65.031 62.300 0.033 0.000 1.036 153 V CB -1.156 30.686 31.823 0.032 0.000 0.654 153 V HN 0.784 nan 8.190 nan 0.000 0.451 154 A N 0.607 123.449 122.820 0.037 0.000 1.883 154 A HA -0.127 4.195 4.320 0.004 0.000 0.217 154 A C 2.429 180.034 177.584 0.036 0.000 1.186 154 A CA 2.108 54.169 52.037 0.040 0.000 0.624 154 A CB -1.316 17.705 19.000 0.035 0.000 0.822 154 A HN 0.519 nan 8.150 nan 0.000 0.444 155 G N -0.453 108.365 108.800 0.030 0.000 2.480 155 G HA2 -0.058 3.904 3.960 0.004 0.000 0.216 155 G HA3 -0.058 3.904 3.960 0.004 0.000 0.216 155 G C 1.834 176.747 174.900 0.022 0.000 1.200 155 G CA 1.858 46.975 45.100 0.028 0.000 0.782 155 G HN 0.918 nan 8.290 nan 0.000 0.554 156 A N 0.761 123.594 122.820 0.022 0.000 1.927 156 A HA -0.122 4.201 4.320 0.004 0.000 0.220 156 A C 2.374 179.960 177.584 0.003 0.000 1.185 156 A CA 1.817 53.861 52.037 0.011 0.000 0.639 156 A CB -0.362 18.649 19.000 0.019 0.000 0.820 156 A HN 0.326 nan 8.150 nan 0.000 0.451 157 I N -0.559 120.028 120.570 0.029 0.000 2.252 157 I HA -0.190 3.983 4.170 0.004 0.000 0.245 157 I C 2.863 178.994 176.117 0.023 0.000 1.102 157 I CA 1.468 62.795 61.300 0.045 0.000 1.385 157 I CB -1.509 36.511 38.000 0.033 0.000 1.064 157 I HN 0.380 nan 8.210 nan 0.000 0.414 158 A N 0.626 123.456 122.820 0.016 0.000 2.014 158 A HA 0.060 4.383 4.320 0.004 0.000 0.218 158 A C 2.535 180.109 177.584 -0.016 0.000 1.163 158 A CA 1.350 53.396 52.037 0.016 0.000 0.652 158 A CB -0.471 18.545 19.000 0.026 0.000 0.808 158 A HN 0.382 nan 8.150 nan 0.000 0.449 159 A N -0.258 122.538 122.820 -0.040 0.000 1.898 159 A HA 0.030 4.353 4.320 0.004 0.000 0.216 159 A C 2.188 179.659 177.584 -0.188 0.000 1.181 159 A CA 1.705 53.672 52.037 -0.116 0.000 0.620 159 A CB -0.870 18.058 19.000 -0.121 0.000 0.819 159 A HN 0.362 nan 8.150 nan 0.000 0.442 160 V N 0.301 120.112 119.914 -0.171 0.000 2.261 160 V HA -0.299 3.824 4.120 0.004 0.000 0.246 160 V C 2.489 178.441 176.094 -0.238 0.000 1.047 160 V CA 2.408 64.542 62.300 -0.277 0.000 1.015 160 V CB -0.801 30.787 31.823 -0.392 0.000 0.642 160 V HN 0.624 nan 8.190 nan 0.000 0.446 161 K N 0.326 120.692 120.400 -0.056 0.000 2.020 161 K HA -0.344 3.979 4.320 0.004 0.000 0.212 161 K C 2.396 179.000 176.600 0.008 0.000 1.050 161 K CA 2.442 58.780 56.287 0.085 0.000 0.929 161 K CB -0.221 32.359 32.500 0.133 0.000 0.714 161 K HN 0.724 nan 8.250 nan 0.000 0.443 162 Q N 0.612 120.398 119.800 -0.024 0.000 2.135 162 Q HA -0.159 4.183 4.340 0.004 0.000 0.204 162 Q C 1.934 177.891 176.000 -0.072 0.000 0.981 162 Q CA 1.748 57.531 55.803 -0.034 0.000 0.856 162 Q CB -0.508 28.212 28.738 -0.029 0.000 0.902 162 Q HN 0.367 nan 8.270 nan 0.000 0.425 163 L N -0.177 120.964 121.223 -0.137 0.000 2.056 163 L HA -0.053 4.290 4.340 0.004 0.000 0.207 163 L C 2.391 179.179 176.870 -0.136 0.000 1.078 163 L CA 0.817 55.562 54.840 -0.159 0.000 0.749 163 L CB -0.356 41.552 42.059 -0.251 0.000 0.901 163 L HN 0.289 nan 8.230 nan 0.000 0.433 164 L N -0.431 120.694 121.223 -0.163 0.000 2.265 164 L HA -0.177 4.165 4.340 0.004 0.000 0.215 164 L C 2.610 179.448 176.870 -0.054 0.000 1.117 164 L CA 0.869 55.626 54.840 -0.139 0.000 0.782 164 L CB -0.555 41.390 42.059 -0.189 0.000 0.914 164 L HN 0.261 nan 8.230 nan 0.000 0.441 165 A N 0.012 122.813 122.820 -0.030 0.000 2.030 165 A HA 0.087 4.410 4.320 0.004 0.000 0.215 165 A C 1.665 179.243 177.584 -0.011 0.000 1.164 165 A CA 0.953 52.987 52.037 -0.003 0.000 0.697 165 A CB -0.350 18.658 19.000 0.013 0.000 0.827 165 A HN 0.269 nan 8.150 nan 0.000 0.457 166 K N 0.000 120.386 120.400 -0.024 0.000 2.780 166 K HA 0.000 4.323 4.320 0.004 0.000 0.191 166 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 166 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 166 K HN 0.000 nan 8.250 nan 0.000 0.543