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 1vrk_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTDEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLN LMARKMKDTD SEEKLKEAFR VFDKDGNGFI DATA SEQUENCE SAAELRHVMT NLGEKLTDEE VDEMIREADV DGDGQVNYEE FVQVMMAK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.574 177.584 -0.017 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 D N 1.494 121.883 120.400 -0.019 0.000 2.404 2 D HA 0.405 5.066 4.640 0.035 0.000 0.267 2 D C -0.544 175.753 176.300 -0.005 0.000 1.194 2 D CA -0.149 53.840 54.000 -0.019 0.000 0.910 2 D CB 0.770 41.544 40.800 -0.044 0.000 1.090 2 D HN 0.505 nan 8.370 nan 0.000 0.511 3 Q N 1.305 121.112 119.800 0.011 0.000 2.409 3 Q HA 0.251 4.612 4.340 0.035 0.000 0.345 3 Q C -0.218 175.799 176.000 0.030 0.000 0.847 3 Q CA -0.306 55.506 55.803 0.015 0.000 1.092 3 Q CB 1.455 30.200 28.738 0.011 0.000 1.377 3 Q HN 0.388 nan 8.270 nan 0.000 0.399 4 L N 2.027 123.276 121.223 0.043 0.000 2.455 4 L HA 0.171 4.532 4.340 0.035 0.000 0.272 4 L C 1.039 177.945 176.870 0.060 0.000 1.174 4 L CA 0.145 55.030 54.840 0.074 0.000 0.869 4 L CB 0.329 42.459 42.059 0.117 0.000 1.130 4 L HN 0.270 nan 8.230 nan 0.000 0.474 5 T N -2.043 112.544 114.554 0.055 0.000 2.882 5 T HA 0.093 4.464 4.350 0.035 0.000 0.287 5 T C 0.730 175.461 174.700 0.052 0.000 1.014 5 T CA -0.853 61.271 62.100 0.040 0.000 1.049 5 T CB 1.254 70.136 68.868 0.023 0.000 1.001 5 T HN 0.480 nan 8.240 nan 0.000 0.525 6 D N 0.700 121.126 120.400 0.045 0.000 2.221 6 D HA -0.057 4.604 4.640 0.035 0.000 0.204 6 D C 1.893 178.222 176.300 0.048 0.000 0.982 6 D CA 1.149 55.181 54.000 0.054 0.000 0.857 6 D CB -0.108 40.716 40.800 0.040 0.000 0.934 6 D HN 0.718 nan 8.370 nan 0.000 0.475 7 E N 0.290 120.504 120.200 0.023 0.000 2.106 7 E HA -0.119 4.252 4.350 0.035 0.000 0.192 7 E C 2.102 178.688 176.600 -0.023 0.000 0.984 7 E CA 0.797 57.197 56.400 0.000 0.000 0.806 7 E CB -0.139 29.554 29.700 -0.012 0.000 0.750 7 E HN 0.407 nan 8.360 nan 0.000 0.458 8 Q N -0.084 119.704 119.800 -0.020 0.000 2.083 8 Q HA -0.031 4.330 4.340 0.035 0.000 0.198 8 Q C 2.257 178.253 176.000 -0.007 0.000 0.969 8 Q CA 0.926 56.672 55.803 -0.096 0.000 0.838 8 Q CB -0.081 28.648 28.738 -0.015 0.000 0.900 8 Q HN 0.324 nan 8.270 nan 0.000 0.436 9 I N 0.883 121.554 120.570 0.169 0.000 2.179 9 I HA -0.283 3.908 4.170 0.035 0.000 0.242 9 I C 2.444 178.761 176.117 0.333 0.000 1.088 9 I CA 1.046 62.552 61.300 0.343 0.000 1.357 9 I CB -0.450 37.712 38.000 0.270 0.000 1.051 9 I HN 0.155 nan 8.210 nan 0.000 0.409 10 A N 0.171 123.083 122.820 0.153 0.000 1.933 10 A HA -0.261 4.080 4.320 0.035 0.000 0.218 10 A C 2.300 179.924 177.584 0.067 0.000 1.175 10 A CA 1.907 53.995 52.037 0.084 0.000 0.628 10 A CB -0.597 18.423 19.000 0.034 0.000 0.814 10 A HN 0.503 nan 8.150 nan 0.000 0.444 11 E N -1.342 118.861 120.200 0.005 0.000 2.106 11 E HA -0.147 4.224 4.350 0.035 0.000 0.192 11 E C 1.499 178.129 176.600 0.051 0.000 0.984 11 E CA 1.062 57.425 56.400 -0.062 0.000 0.806 11 E CB -0.171 29.387 29.700 -0.235 0.000 0.750 11 E HN 0.577 nan 8.360 nan 0.000 0.458 12 F N 1.060 121.179 119.950 0.281 0.000 2.259 12 F HA -0.022 4.519 4.527 0.023 0.000 0.298 12 F C 2.297 178.419 175.800 0.536 0.000 1.088 12 F CA 1.032 59.314 58.000 0.469 0.000 1.358 12 F CB -0.398 38.896 39.000 0.489 0.000 1.040 12 F HN -0.035 nan 8.300 nan 0.000 0.505 13 K N 0.901 121.571 120.400 0.449 0.000 2.097 13 K HA -0.163 4.178 4.320 0.035 0.000 0.206 13 K C 1.759 178.381 176.600 0.036 0.000 1.049 13 K CA 1.598 57.803 56.287 -0.137 0.000 0.933 13 K CB -0.261 31.983 32.500 -0.426 0.000 0.717 13 K HN 0.271 nan 8.250 nan 0.000 0.442 14 E N -0.508 119.754 120.200 0.102 0.000 2.150 14 E HA -0.118 4.253 4.350 0.035 0.000 0.193 14 E C 1.905 178.594 176.600 0.147 0.000 0.985 14 E CA 0.895 57.347 56.400 0.087 0.000 0.814 14 E CB -0.112 29.624 29.700 0.060 0.000 0.752 14 E HN 0.454 nan 8.360 nan 0.000 0.466 15 A N 0.919 123.902 122.820 0.271 0.000 1.930 15 A HA -0.159 4.182 4.320 0.035 0.000 0.217 15 A C 1.921 179.697 177.584 0.319 0.000 1.175 15 A CA 0.791 53.038 52.037 0.350 0.000 0.627 15 A CB -0.627 18.728 19.000 0.591 0.000 0.815 15 A HN 0.320 nan 8.150 nan 0.000 0.443 16 F N 1.286 121.238 119.950 0.003 0.000 2.171 16 F HA -0.140 4.344 4.527 -0.072 0.000 0.300 16 F C 2.423 178.184 175.800 -0.065 0.000 1.090 16 F CA 1.782 59.590 58.000 -0.321 0.000 1.293 16 F CB -0.226 38.528 39.000 -0.411 0.000 1.013 16 F HN 0.185 nan 8.300 nan 0.000 0.486 17 S N 0.674 116.417 115.700 0.071 0.000 2.442 17 S HA -0.124 4.367 4.470 0.035 0.000 0.236 17 S C 2.046 176.597 174.600 -0.082 0.000 1.007 17 S CA 1.089 59.279 58.200 -0.018 0.000 0.965 17 S CB -0.450 62.759 63.200 0.015 0.000 0.773 17 S HN 0.385 nan 8.310 nan 0.000 0.504 18 L N -0.636 120.537 121.223 -0.084 0.000 2.217 18 L HA -0.036 4.325 4.340 0.035 0.000 0.211 18 L C 1.795 178.485 176.870 -0.301 0.000 1.107 18 L CA 1.094 55.818 54.840 -0.194 0.000 0.783 18 L CB -0.397 41.513 42.059 -0.249 0.000 0.919 18 L HN 0.304 nan 8.230 nan 0.000 0.442 19 F N -0.462 119.341 119.950 -0.244 0.000 2.220 19 F HA -0.050 4.482 4.527 0.009 0.000 0.290 19 F C 1.396 177.001 175.800 -0.325 0.000 1.080 19 F CA 0.321 58.152 58.000 -0.282 0.000 1.318 19 F CB -0.138 38.629 39.000 -0.388 0.000 1.063 19 F HN -0.068 nan 8.300 nan 0.000 0.498 20 D N 0.918 121.155 120.400 -0.272 0.000 2.541 20 D HA 0.025 4.686 4.640 0.035 0.000 0.231 20 D C 1.084 177.309 176.300 -0.125 0.000 1.163 20 D CA 0.245 54.086 54.000 -0.265 0.000 1.077 20 D CB 0.246 40.803 40.800 -0.405 0.000 1.110 20 D HN -0.073 nan 8.370 nan 0.000 0.499 21 K N 0.916 121.262 120.400 -0.089 0.000 2.063 21 K HA -0.143 4.198 4.320 0.035 0.000 0.208 21 K C 1.284 177.858 176.600 -0.043 0.000 1.048 21 K CA 1.578 57.827 56.287 -0.064 0.000 0.928 21 K CB 0.030 32.497 32.500 -0.055 0.000 0.713 21 K HN 0.424 nan 8.250 nan 0.000 0.442 22 D N -1.385 118.994 120.400 -0.034 0.000 2.349 22 D HA 0.066 4.727 4.640 0.035 0.000 0.224 22 D C 0.797 177.092 176.300 -0.009 0.000 1.029 22 D CA 0.635 54.623 54.000 -0.018 0.000 0.879 22 D CB -0.299 40.495 40.800 -0.012 0.000 0.906 22 D HN 0.184 nan 8.370 nan 0.000 0.528 23 G N 1.997 110.791 108.800 -0.011 0.000 2.283 23 G HA2 -0.321 3.660 3.960 0.035 0.000 0.280 23 G HA3 -0.321 3.660 3.960 0.035 0.000 0.280 23 G C 0.505 175.425 174.900 0.032 0.000 1.029 23 G CA 0.643 45.750 45.100 0.011 0.000 0.840 23 G HN 0.570 nan 8.290 nan 0.000 0.505 24 D N -0.981 119.441 120.400 0.038 0.000 2.340 24 D HA 0.330 4.991 4.640 0.035 0.000 0.220 24 D C 1.793 178.146 176.300 0.087 0.000 1.039 24 D CA 0.614 54.644 54.000 0.049 0.000 0.866 24 D CB -0.495 40.326 40.800 0.035 0.000 0.913 24 D HN 1.531 nan 8.370 nan 0.000 0.523 25 G N -0.078 108.814 108.800 0.152 0.000 2.157 25 G HA2 -0.202 3.779 3.960 0.035 0.000 0.239 25 G HA3 -0.202 3.779 3.960 0.035 0.000 0.239 25 G C 0.311 175.422 174.900 0.352 0.000 0.982 25 G CA 0.503 45.755 45.100 0.253 0.000 0.650 25 G HN 0.937 nan 8.290 nan 0.000 0.527 26 T N -1.696 113.008 114.554 0.250 0.000 2.909 26 T HA 0.739 5.110 4.350 0.035 0.000 0.299 26 T C -0.481 174.252 174.700 0.055 0.000 1.073 26 T CA -0.873 61.358 62.100 0.218 0.000 0.999 26 T CB 2.436 71.376 68.868 0.120 0.000 1.098 26 T HN 0.604 nan 8.240 nan 0.000 0.477 27 I N 3.430 124.011 120.570 0.018 0.000 2.339 27 I HA 0.401 4.592 4.170 0.035 0.000 0.290 27 I C 0.998 177.103 176.117 -0.019 0.000 0.994 27 I CA -0.708 60.538 61.300 -0.090 0.000 1.191 27 I CB 1.899 39.780 38.000 -0.198 0.000 1.343 27 I HN 0.964 nan 8.210 nan 0.000 0.458 28 T N -0.066 114.481 114.554 -0.012 0.000 2.897 28 T HA 0.199 4.570 4.350 0.035 0.000 0.278 28 T C 1.355 176.060 174.700 0.008 0.000 0.981 28 T CA -0.093 62.009 62.100 0.004 0.000 0.973 28 T CB 1.417 70.289 68.868 0.006 0.000 1.092 28 T HN 0.709 nan 8.240 nan 0.000 0.543 29 T N -1.581 112.980 114.554 0.012 0.000 2.833 29 T HA -0.135 4.236 4.350 0.035 0.000 0.269 29 T C 1.763 176.475 174.700 0.020 0.000 1.054 29 T CA 1.253 63.363 62.100 0.016 0.000 1.135 29 T CB -0.460 68.416 68.868 0.014 0.000 0.869 29 T HN 0.714 nan 8.240 nan 0.000 0.466 30 K N 1.239 121.648 120.400 0.014 0.000 2.026 30 K HA -0.170 4.171 4.320 0.035 0.000 0.208 30 K C 2.386 178.995 176.600 0.015 0.000 1.048 30 K CA 1.765 58.058 56.287 0.011 0.000 0.929 30 K CB -0.162 32.341 32.500 0.004 0.000 0.713 30 K HN 0.535 nan 8.250 nan 0.000 0.439 31 E N 0.467 120.677 120.200 0.017 0.000 2.072 31 E HA -0.192 4.179 4.350 0.035 0.000 0.191 31 E C 2.013 178.665 176.600 0.087 0.000 0.985 31 E CA 0.974 57.390 56.400 0.028 0.000 0.801 31 E CB -0.090 29.614 29.700 0.008 0.000 0.750 31 E HN 0.186 nan 8.360 nan 0.000 0.452 32 L N 0.739 122.025 121.223 0.105 0.000 2.046 32 L HA -0.043 4.318 4.340 0.035 0.000 0.208 32 L C 2.167 179.113 176.870 0.127 0.000 1.077 32 L CA 2.157 57.102 54.840 0.175 0.000 0.747 32 L CB -0.871 41.240 42.059 0.086 0.000 0.896 32 L HN 0.103 nan 8.230 nan 0.000 0.432 33 G N -1.999 106.841 108.800 0.067 0.000 2.422 33 G HA2 -0.238 3.743 3.960 0.035 0.000 0.218 33 G HA3 -0.238 3.743 3.960 0.035 0.000 0.218 33 G C 1.444 176.361 174.900 0.027 0.000 1.146 33 G CA 1.143 46.269 45.100 0.043 0.000 0.769 33 G HN 0.427 nan 8.290 nan 0.000 0.547 34 T N 0.776 115.340 114.554 0.017 0.000 2.708 34 T HA -0.114 4.257 4.350 0.035 0.000 0.266 34 T C 2.562 177.244 174.700 -0.031 0.000 1.037 34 T CA 1.293 63.387 62.100 -0.011 0.000 1.146 34 T CB -0.269 68.587 68.868 -0.021 0.000 0.865 34 T HN 0.061 nan 8.240 nan 0.000 0.435 35 V N 1.481 121.376 119.914 -0.032 0.000 2.295 35 V HA -0.183 3.958 4.120 0.035 0.000 0.246 35 V C 2.500 178.562 176.094 -0.053 0.000 1.049 35 V CA 1.730 63.970 62.300 -0.100 0.000 1.024 35 V CB -0.588 31.103 31.823 -0.221 0.000 0.648 35 V HN 0.482 nan 8.190 nan 0.000 0.447 36 M N -0.920 118.692 119.600 0.020 0.000 2.149 36 M HA -0.194 4.307 4.480 0.035 0.000 0.261 36 M C 2.408 178.707 176.300 -0.003 0.000 1.064 36 M CA 1.821 57.136 55.300 0.026 0.000 1.102 36 M CB -0.428 32.206 32.600 0.058 0.000 1.369 36 M HN 0.211 nan 8.290 nan 0.000 0.408 37 R N -0.255 120.241 120.500 -0.007 0.000 2.115 37 R HA -0.064 4.297 4.340 0.035 0.000 0.226 37 R C 2.404 178.688 176.300 -0.027 0.000 1.100 37 R CA 1.703 57.796 56.100 -0.013 0.000 0.980 37 R CB -0.400 29.895 30.300 -0.009 0.000 0.875 37 R HN 0.461 nan 8.270 nan 0.000 0.445 38 S N 0.613 116.284 115.700 -0.048 0.000 2.474 38 S HA -0.027 4.464 4.470 0.035 0.000 0.235 38 S C 1.748 176.302 174.600 -0.077 0.000 0.997 38 S CA 0.736 58.894 58.200 -0.071 0.000 0.949 38 S CB -0.141 62.999 63.200 -0.101 0.000 0.766 38 S HN 0.240 nan 8.310 nan 0.000 0.517 39 L N 0.749 121.930 121.223 -0.070 0.000 2.592 39 L HA 0.367 4.728 4.340 0.035 0.000 0.227 39 L C 1.782 178.627 176.870 -0.043 0.000 1.127 39 L CA 0.336 55.129 54.840 -0.079 0.000 0.884 39 L CB -0.324 41.679 42.059 -0.093 0.000 1.065 39 L HN 0.589 nan 8.230 nan 0.000 0.457 40 G N -0.282 108.506 108.800 -0.020 0.000 2.175 40 G HA2 -0.248 3.733 3.960 0.035 0.000 0.244 40 G HA3 -0.248 3.733 3.960 0.035 0.000 0.244 40 G C 0.195 175.092 174.900 -0.006 0.000 0.982 40 G CA -0.247 44.849 45.100 -0.007 0.000 0.641 40 G HN 0.418 nan 8.290 nan 0.000 0.527 41 Q N -0.453 119.345 119.800 -0.005 0.000 2.260 41 Q HA 0.585 4.946 4.340 0.035 0.000 0.238 41 Q C -0.112 175.892 176.000 0.007 0.000 0.948 41 Q CA -0.492 55.313 55.803 0.005 0.000 0.895 41 Q CB 0.907 29.653 28.738 0.013 0.000 1.218 41 Q HN 0.162 nan 8.270 nan 0.000 0.470 42 N N 1.644 120.350 118.700 0.009 0.000 2.790 42 N HA 0.258 5.019 4.740 0.035 0.000 0.256 42 N C -2.659 172.857 175.510 0.012 0.000 1.409 42 N CA -1.428 51.628 53.050 0.009 0.000 0.799 42 N CB 0.820 39.310 38.487 0.006 0.000 1.170 42 N HN 0.336 nan 8.380 nan 0.000 0.507 43 P HA 0.303 nan 4.420 nan 0.000 0.281 43 P C -0.235 177.074 177.300 0.014 0.000 1.249 43 P CA -0.263 62.847 63.100 0.017 0.000 0.810 43 P CB 1.180 32.894 31.700 0.024 0.000 1.008 44 T N -2.173 112.388 114.554 0.013 0.000 2.902 44 T HA 0.155 4.526 4.350 0.035 0.000 0.280 44 T C 1.140 175.847 174.700 0.011 0.000 0.992 44 T CA -0.539 61.567 62.100 0.010 0.000 1.015 44 T CB 1.210 70.084 68.868 0.009 0.000 1.044 44 T HN 0.384 nan 8.240 nan 0.000 0.520 45 E N 0.644 120.850 120.200 0.010 0.000 2.085 45 E HA -0.164 4.207 4.350 0.035 0.000 0.194 45 E C 2.342 178.948 176.600 0.010 0.000 0.994 45 E CA 1.607 58.013 56.400 0.010 0.000 0.801 45 E CB -0.698 29.007 29.700 0.008 0.000 0.743 45 E HN 0.820 nan 8.360 nan 0.000 0.453 46 A N 1.145 123.970 122.820 0.009 0.000 1.902 46 A HA -0.215 4.126 4.320 0.035 0.000 0.217 46 A C 2.020 179.610 177.584 0.009 0.000 1.181 46 A CA 1.741 53.782 52.037 0.008 0.000 0.623 46 A CB -0.496 18.508 19.000 0.007 0.000 0.818 46 A HN 0.286 nan 8.150 nan 0.000 0.443 47 E N -0.203 120.003 120.200 0.011 0.000 2.110 47 E HA -0.135 4.236 4.350 0.035 0.000 0.193 47 E C 1.952 178.561 176.600 0.015 0.000 0.988 47 E CA 1.089 57.496 56.400 0.013 0.000 0.804 47 E CB -0.283 29.426 29.700 0.015 0.000 0.745 47 E HN 0.634 nan 8.360 nan 0.000 0.458 48 L N 0.770 122.003 121.223 0.016 0.000 2.046 48 L HA -0.206 4.155 4.340 0.035 0.000 0.208 48 L C 2.724 179.602 176.870 0.014 0.000 1.077 48 L CA 0.881 55.732 54.840 0.019 0.000 0.747 48 L CB -0.342 41.729 42.059 0.021 0.000 0.896 48 L HN 0.141 nan 8.230 nan 0.000 0.432 49 Q N 0.055 119.862 119.800 0.012 0.000 2.084 49 Q HA -0.201 4.160 4.340 0.035 0.000 0.202 49 Q C 1.835 177.839 176.000 0.008 0.000 0.978 49 Q CA 1.540 57.348 55.803 0.010 0.000 0.844 49 Q CB -0.250 28.493 28.738 0.008 0.000 0.898 49 Q HN 0.466 nan 8.270 nan 0.000 0.426 50 D N -0.339 120.066 120.400 0.008 0.000 2.117 50 D HA -0.137 4.524 4.640 0.035 0.000 0.197 50 D C 1.962 178.264 176.300 0.005 0.000 0.987 50 D CA 1.020 55.024 54.000 0.006 0.000 0.829 50 D CB -0.139 40.665 40.800 0.006 0.000 0.961 50 D HN 0.277 nan 8.370 nan 0.000 0.460 51 M N -0.077 119.528 119.600 0.007 0.000 2.117 51 M HA -0.089 4.412 4.480 0.035 0.000 0.262 51 M C 2.264 178.564 176.300 0.001 0.000 1.065 51 M CA 1.051 56.354 55.300 0.005 0.000 1.114 51 M CB -0.079 32.528 32.600 0.011 0.000 1.361 51 M HN -0.012 nan 8.290 nan 0.000 0.408 52 I N 0.229 120.801 120.570 0.004 0.000 2.252 52 I HA -0.300 3.891 4.170 0.035 0.000 0.245 52 I C 1.722 177.842 176.117 0.005 0.000 1.102 52 I CA 1.438 62.742 61.300 0.005 0.000 1.385 52 I CB -0.709 37.297 38.000 0.009 0.000 1.064 52 I HN 0.432 nan 8.210 nan 0.000 0.414 53 N N 0.562 119.264 118.700 0.004 0.000 2.205 53 N HA -0.194 4.567 4.740 0.035 0.000 0.186 53 N C 1.608 177.116 175.510 -0.003 0.000 1.015 53 N CA 0.821 53.872 53.050 0.002 0.000 0.862 53 N CB -0.037 38.451 38.487 0.002 0.000 0.986 53 N HN 0.405 nan 8.380 nan 0.000 0.429 54 E N 0.539 120.736 120.200 -0.006 0.000 2.085 54 E HA -0.150 4.221 4.350 0.035 0.000 0.194 54 E C 1.818 178.407 176.600 -0.019 0.000 0.994 54 E CA 1.492 57.885 56.400 -0.012 0.000 0.801 54 E CB 0.050 29.741 29.700 -0.015 0.000 0.743 54 E HN 0.414 nan 8.360 nan 0.000 0.453 55 V N -1.641 118.263 119.914 -0.016 0.000 3.427 55 V HA 0.164 4.305 4.120 0.035 0.000 0.305 55 V C 0.428 176.517 176.094 -0.009 0.000 1.412 55 V CA -0.193 62.094 62.300 -0.022 0.000 1.086 55 V CB 0.329 32.135 31.823 -0.028 0.000 0.964 55 V HN -0.154 nan 8.190 nan 0.000 0.439 56 D N 1.992 122.391 120.400 -0.001 0.000 2.597 56 D HA 0.415 5.076 4.640 0.035 0.000 0.228 56 D C 1.538 177.838 176.300 -0.000 0.000 1.120 56 D CA 0.705 54.708 54.000 0.006 0.000 1.083 56 D CB 0.851 41.657 40.800 0.009 0.000 1.116 56 D HN 0.435 nan 8.370 nan 0.000 0.487 57 A N 2.689 125.506 122.820 -0.006 0.000 1.978 57 A HA -0.204 4.137 4.320 0.035 0.000 0.220 57 A C 1.679 179.260 177.584 -0.005 0.000 1.170 57 A CA 1.673 53.703 52.037 -0.010 0.000 0.636 57 A CB -0.123 18.866 19.000 -0.019 0.000 0.810 57 A HN 0.541 nan 8.150 nan 0.000 0.448 58 D N -2.417 117.984 120.400 0.001 0.000 2.349 58 D HA 0.266 4.927 4.640 0.035 0.000 0.214 58 D C 1.091 177.395 176.300 0.006 0.000 1.063 58 D CA 0.666 54.668 54.000 0.004 0.000 0.847 58 D CB -0.804 40.000 40.800 0.007 0.000 0.933 58 D HN 0.742 nan 8.370 nan 0.000 0.513 59 G N 2.102 110.905 108.800 0.007 0.000 2.249 59 G HA2 -0.371 3.610 3.960 0.035 0.000 0.273 59 G HA3 -0.371 3.610 3.960 0.035 0.000 0.273 59 G C 0.615 175.521 174.900 0.011 0.000 1.036 59 G CA 0.562 45.667 45.100 0.007 0.000 0.824 59 G HN 0.593 nan 8.290 nan 0.000 0.504 60 N N -0.098 118.611 118.700 0.015 0.000 2.268 60 N HA 0.357 5.118 4.740 0.035 0.000 0.204 60 N C 1.682 177.204 175.510 0.019 0.000 1.124 60 N CA 0.618 53.678 53.050 0.018 0.000 0.838 60 N CB -0.140 38.361 38.487 0.022 0.000 0.994 60 N HN 1.527 nan 8.380 nan 0.000 0.489 61 G N -0.510 108.301 108.800 0.018 0.000 2.184 61 G HA2 -0.302 3.679 3.960 0.035 0.000 0.264 61 G HA3 -0.302 3.679 3.960 0.035 0.000 0.264 61 G C 0.157 175.070 174.900 0.022 0.000 0.975 61 G CA 0.976 46.086 45.100 0.017 0.000 0.642 61 G HN 0.920 nan 8.290 nan 0.000 0.536 62 T N -1.919 112.653 114.554 0.031 0.000 2.887 62 T HA 0.751 5.122 4.350 0.035 0.000 0.292 62 T C -0.270 174.466 174.700 0.061 0.000 1.087 62 T CA -0.895 61.230 62.100 0.041 0.000 1.009 62 T CB 2.389 71.285 68.868 0.047 0.000 1.203 62 T HN 0.572 nan 8.240 nan 0.000 0.518 63 I N 2.776 123.396 120.570 0.083 0.000 2.321 63 I HA 0.367 4.558 4.170 0.035 0.000 0.291 63 I C -0.293 175.977 176.117 0.254 0.000 0.998 63 I CA -0.772 60.611 61.300 0.138 0.000 1.227 63 I CB 1.104 39.187 38.000 0.138 0.000 1.368 63 I HN 0.787 nan 8.210 nan 0.000 0.466 64 D N 4.949 125.477 120.400 0.213 0.000 2.487 64 D HA 0.113 4.774 4.640 0.035 0.000 0.262 64 D C 0.795 177.148 176.300 0.088 0.000 1.130 64 D CA -0.634 53.500 54.000 0.222 0.000 1.038 64 D CB 0.682 41.551 40.800 0.115 0.000 1.142 64 D HN 0.330 nan 8.370 nan 0.000 0.575 65 F N 0.603 120.283 119.950 -0.452 0.000 2.095 65 F HA 0.008 4.594 4.527 0.097 0.000 0.298 65 F C -1.080 174.597 175.800 -0.204 0.000 1.104 65 F CA 0.739 58.332 58.000 -0.678 0.000 1.232 65 F CB -1.536 37.024 39.000 -0.734 0.000 0.987 65 F HN 0.281 nan 8.300 nan 0.000 0.475 66 P HA -0.186 nan 4.420 nan 0.000 0.216 66 P C 1.313 178.486 177.300 -0.212 0.000 1.150 66 P CA 2.223 65.164 63.100 -0.265 0.000 0.837 66 P CB -0.100 31.532 31.700 -0.115 0.000 0.786 67 E N -1.910 118.232 120.200 -0.097 0.000 2.107 67 E HA -0.154 4.217 4.350 0.035 0.000 0.191 67 E C 1.778 178.350 176.600 -0.046 0.000 0.982 67 E CA 0.688 57.057 56.400 -0.052 0.000 0.809 67 E CB -0.586 29.122 29.700 0.013 0.000 0.756 67 E HN 0.239 nan 8.360 nan 0.000 0.459 68 F N 1.120 120.974 119.950 -0.159 0.000 2.186 68 F HA -0.139 4.438 4.527 0.083 0.000 0.299 68 F C 1.986 177.608 175.800 -0.296 0.000 1.090 68 F CA 0.690 58.615 58.000 -0.125 0.000 1.307 68 F CB 0.018 39.086 39.000 0.112 0.000 1.019 68 F HN -0.025 nan 8.300 nan 0.000 0.489 69 L N 0.922 121.929 121.223 -0.361 0.000 2.046 69 L HA -0.217 4.144 4.340 0.035 0.000 0.208 69 L C 1.889 178.493 176.870 -0.444 0.000 1.077 69 L CA 2.051 56.568 54.840 -0.538 0.000 0.747 69 L CB -1.238 40.418 42.059 -0.671 0.000 0.896 69 L HN 0.159 nan 8.230 nan 0.000 0.432 70 N N -1.338 117.170 118.700 -0.320 0.000 2.244 70 N HA -0.189 4.572 4.740 0.035 0.000 0.183 70 N C 1.684 177.040 175.510 -0.256 0.000 1.016 70 N CA 0.997 53.904 53.050 -0.240 0.000 0.866 70 N CB -0.109 38.279 38.487 -0.166 0.000 0.980 70 N HN 0.253 nan 8.380 nan 0.000 0.430 71 L N 0.401 121.439 121.223 -0.308 0.000 2.056 71 L HA -0.031 4.330 4.340 0.035 0.000 0.207 71 L C 1.721 178.361 176.870 -0.385 0.000 1.078 71 L CA 1.587 56.242 54.840 -0.309 0.000 0.749 71 L CB -0.239 41.618 42.059 -0.337 0.000 0.901 71 L HN 0.158 nan 8.230 nan 0.000 0.433 72 M N -0.707 118.536 119.600 -0.595 0.000 2.419 72 M HA 0.112 4.613 4.480 0.035 0.000 0.264 72 M C 2.229 178.248 176.300 -0.469 0.000 1.082 72 M CA 1.183 56.083 55.300 -0.667 0.000 1.119 72 M CB -1.560 30.275 32.600 -1.276 0.000 1.398 72 M HN 0.437 nan 8.290 nan 0.000 0.453 73 A N 0.159 122.753 122.820 -0.376 0.000 2.072 73 A HA 0.026 4.367 4.320 0.035 0.000 0.216 73 A C 1.230 178.735 177.584 -0.131 0.000 1.156 73 A CA 0.080 51.994 52.037 -0.205 0.000 0.701 73 A CB -0.257 18.639 19.000 -0.174 0.000 0.816 73 A HN 0.367 nan 8.150 nan 0.000 0.458 74 R N 1.142 121.555 120.500 -0.145 0.000 2.585 74 R HA 0.169 4.530 4.340 0.035 0.000 0.275 74 R C -0.171 176.089 176.300 -0.066 0.000 1.018 74 R CA 0.462 56.504 56.100 -0.097 0.000 1.072 74 R CB 0.284 30.524 30.300 -0.100 0.000 0.953 74 R HN 0.554 nan 8.270 nan 0.000 0.419 75 K N 3.871 124.245 120.400 -0.043 0.000 2.185 75 K HA 0.407 4.748 4.320 0.035 0.000 0.269 75 K C -0.260 176.328 176.600 -0.020 0.000 0.987 75 K CA -0.692 55.580 56.287 -0.024 0.000 0.865 75 K CB 1.450 33.940 32.500 -0.016 0.000 1.090 75 K HN 0.477 nan 8.250 nan 0.000 0.450 76 M N 0.321 119.915 119.600 -0.010 0.000 2.777 76 M HA 0.530 5.031 4.480 0.035 0.000 0.307 76 M C -0.668 175.635 176.300 0.004 0.000 1.228 76 M CA -1.257 54.041 55.300 -0.005 0.000 0.871 76 M CB 1.378 33.977 32.600 -0.002 0.000 1.721 76 M HN 0.194 nan 8.290 nan 0.000 0.487 77 K N 2.100 122.503 120.400 0.005 0.000 2.219 77 K HA 0.058 4.399 4.320 0.035 0.000 0.258 77 K C 0.756 177.366 176.600 0.016 0.000 1.008 77 K CA 0.094 56.386 56.287 0.008 0.000 0.928 77 K CB 0.544 33.048 32.500 0.006 0.000 0.983 77 K HN 0.869 nan 8.250 nan 0.000 0.484 78 D N 0.778 121.188 120.400 0.017 0.000 2.126 78 D HA -0.223 4.438 4.640 0.035 0.000 0.190 78 D C 1.040 177.358 176.300 0.029 0.000 1.001 78 D CA 2.328 56.343 54.000 0.024 0.000 0.841 78 D CB -0.598 40.215 40.800 0.021 0.000 0.949 78 D HN 0.644 nan 8.370 nan 0.000 0.446 79 T N -1.845 112.722 114.554 0.021 0.000 2.977 79 T HA -0.125 4.246 4.350 0.035 0.000 0.271 79 T C 1.408 176.123 174.700 0.025 0.000 1.105 79 T CA 1.332 63.444 62.100 0.020 0.000 1.116 79 T CB 0.004 68.879 68.868 0.012 0.000 0.878 79 T HN 0.116 nan 8.240 nan 0.000 0.509 80 D N 1.130 121.546 120.400 0.026 0.000 2.197 80 D HA 0.068 4.729 4.640 0.035 0.000 0.212 80 D C 2.459 178.787 176.300 0.047 0.000 0.963 80 D CA 0.849 54.867 54.000 0.030 0.000 0.864 80 D CB -0.129 40.683 40.800 0.021 0.000 1.009 80 D HN 0.375 nan 8.370 nan 0.000 0.479 81 S N 1.142 116.872 115.700 0.050 0.000 2.356 81 S HA -0.137 4.354 4.470 0.035 0.000 0.223 81 S C 1.786 176.449 174.600 0.105 0.000 1.032 81 S CA 0.947 59.189 58.200 0.070 0.000 1.005 81 S CB -0.062 63.172 63.200 0.057 0.000 0.867 81 S HN 0.216 nan 8.310 nan 0.000 0.449 82 E N 1.101 121.359 120.200 0.096 0.000 2.058 82 E HA -0.186 4.185 4.350 0.035 0.000 0.194 82 E C 2.156 178.825 176.600 0.114 0.000 0.997 82 E CA 1.029 57.504 56.400 0.125 0.000 0.801 82 E CB -0.391 29.357 29.700 0.081 0.000 0.746 82 E HN 0.663 nan 8.360 nan 0.000 0.450 83 E N 0.501 120.743 120.200 0.070 0.000 2.077 83 E HA -0.191 4.180 4.350 0.035 0.000 0.193 83 E C 1.845 178.501 176.600 0.093 0.000 0.989 83 E CA 1.025 57.458 56.400 0.054 0.000 0.800 83 E CB 0.201 29.923 29.700 0.035 0.000 0.746 83 E HN -0.061 nan 8.360 nan 0.000 0.452 84 K N 0.397 120.862 120.400 0.109 0.000 2.097 84 K HA -0.100 4.240 4.320 0.035 0.000 0.206 84 K C 2.089 178.820 176.600 0.218 0.000 1.049 84 K CA 0.466 56.835 56.287 0.137 0.000 0.933 84 K CB -0.288 32.279 32.500 0.111 0.000 0.717 84 K HN 0.248 nan 8.250 nan 0.000 0.442 85 L N 1.516 122.898 121.223 0.265 0.000 2.141 85 L HA -0.113 4.248 4.340 0.035 0.000 0.209 85 L C 2.048 179.239 176.870 0.534 0.000 1.094 85 L CA 1.538 56.638 54.840 0.434 0.000 0.763 85 L CB -0.597 41.720 42.059 0.430 0.000 0.908 85 L HN 0.184 nan 8.230 nan 0.000 0.437 86 K N -0.227 120.360 120.400 0.311 0.000 2.062 86 K HA -0.141 4.200 4.320 0.035 0.000 0.205 86 K C 1.839 178.540 176.600 0.169 0.000 1.051 86 K CA 0.914 57.279 56.287 0.131 0.000 0.941 86 K CB 0.047 32.502 32.500 -0.075 0.000 0.719 86 K HN 0.403 nan 8.250 nan 0.000 0.440 87 E N 0.817 121.113 120.200 0.160 0.000 2.110 87 E HA -0.165 4.206 4.350 0.035 0.000 0.193 87 E C 2.030 178.741 176.600 0.186 0.000 0.988 87 E CA 1.016 57.498 56.400 0.137 0.000 0.804 87 E CB -0.085 29.683 29.700 0.113 0.000 0.745 87 E HN 0.295 nan 8.360 nan 0.000 0.458 88 A N 0.930 123.928 122.820 0.295 0.000 1.898 88 A HA -0.179 4.162 4.320 0.035 0.000 0.216 88 A C 1.959 179.799 177.584 0.428 0.000 1.181 88 A CA 0.975 53.269 52.037 0.427 0.000 0.620 88 A CB -0.690 18.679 19.000 0.614 0.000 0.819 88 A HN 0.333 nan 8.150 nan 0.000 0.442 89 F N 0.920 120.854 119.950 -0.026 0.000 2.134 89 F HA -0.181 4.368 4.527 0.035 0.000 0.299 89 F C 2.351 178.070 175.800 -0.134 0.000 1.097 89 F CA 1.893 59.547 58.000 -0.576 0.000 1.264 89 F CB -0.207 38.411 39.000 -0.635 0.000 1.001 89 F HN 0.130 nan 8.300 nan 0.000 0.479 90 R N -0.267 120.256 120.500 0.038 0.000 2.127 90 R HA -0.147 4.214 4.340 0.035 0.000 0.238 90 R C 2.102 178.359 176.300 -0.072 0.000 1.134 90 R CA 1.522 57.610 56.100 -0.019 0.000 0.975 90 R CB -0.839 29.488 30.300 0.045 0.000 0.865 90 R HN 0.265 nan 8.270 nan 0.000 0.447 91 V N 0.426 120.316 119.914 -0.040 0.000 2.295 91 V HA -0.241 3.900 4.120 0.035 0.000 0.246 91 V C 1.901 177.873 176.094 -0.203 0.000 1.049 91 V CA 1.849 64.070 62.300 -0.132 0.000 1.024 91 V CB -0.503 31.198 31.823 -0.204 0.000 0.648 91 V HN 0.163 nan 8.190 nan 0.000 0.447 92 F N -0.084 119.793 119.950 -0.121 0.000 2.206 92 F HA 0.000 4.547 4.527 0.033 0.000 0.298 92 F C 1.469 177.141 175.800 -0.212 0.000 1.090 92 F CA 1.122 59.048 58.000 -0.123 0.000 1.323 92 F CB -0.218 38.724 39.000 -0.096 0.000 1.028 92 F HN 0.114 nan 8.300 nan 0.000 0.492 93 D N 1.125 121.395 120.400 -0.217 0.000 2.597 93 D HA -0.008 4.653 4.640 0.035 0.000 0.228 93 D C 1.212 177.442 176.300 -0.117 0.000 1.120 93 D CA 0.145 53.989 54.000 -0.261 0.000 1.083 93 D CB 0.082 40.574 40.800 -0.514 0.000 1.116 93 D HN -0.051 nan 8.370 nan 0.000 0.487 94 K N 1.569 121.927 120.400 -0.069 0.000 2.001 94 K HA -0.184 4.157 4.320 0.035 0.000 0.214 94 K C 1.288 177.857 176.600 -0.050 0.000 1.050 94 K CA 1.571 57.819 56.287 -0.064 0.000 0.934 94 K CB -0.543 31.901 32.500 -0.094 0.000 0.718 94 K HN 0.486 nan 8.250 nan 0.000 0.443 95 D N -0.576 119.803 120.400 -0.036 0.000 2.363 95 D HA 0.020 4.681 4.640 0.035 0.000 0.226 95 D C 0.914 177.216 176.300 0.004 0.000 1.020 95 D CA 0.751 54.742 54.000 -0.015 0.000 0.892 95 D CB -0.435 40.363 40.800 -0.004 0.000 0.900 95 D HN 0.324 nan 8.370 nan 0.000 0.531 96 G N 1.761 110.560 108.800 -0.002 0.000 2.283 96 G HA2 -0.387 3.594 3.960 0.035 0.000 0.280 96 G HA3 -0.387 3.594 3.960 0.035 0.000 0.280 96 G C 0.715 175.645 174.900 0.051 0.000 1.029 96 G CA 0.558 45.668 45.100 0.016 0.000 0.840 96 G HN 0.635 nan 8.290 nan 0.000 0.505 97 N N 0.154 118.906 118.700 0.088 0.000 2.383 97 N HA 0.283 5.044 4.740 0.035 0.000 0.192 97 N C 1.588 177.199 175.510 0.169 0.000 1.141 97 N CA 0.836 53.973 53.050 0.146 0.000 0.851 97 N CB -0.137 38.464 38.487 0.190 0.000 0.976 97 N HN 1.550 nan 8.380 nan 0.000 0.465 98 G N -0.686 108.174 108.800 0.099 0.000 2.157 98 G HA2 -0.233 3.748 3.960 0.035 0.000 0.248 98 G HA3 -0.233 3.748 3.960 0.035 0.000 0.248 98 G C -0.392 174.387 174.900 -0.202 0.000 0.979 98 G CA 0.254 45.326 45.100 -0.046 0.000 0.650 98 G HN 0.359 nan 8.290 nan 0.000 0.529 99 F N -0.602 119.497 119.950 0.248 0.000 2.613 99 F HA 0.735 5.282 4.527 0.034 0.000 0.314 99 F C 0.270 176.104 175.800 0.056 0.000 1.075 99 F CA -1.245 56.886 58.000 0.219 0.000 0.945 99 F CB 1.608 40.684 39.000 0.128 0.000 1.310 99 F HN -0.064 nan 8.300 nan 0.000 0.467 100 I N 1.944 122.667 120.570 0.256 0.000 2.355 100 I HA 0.350 4.541 4.170 0.035 0.000 0.288 100 I C -0.192 176.001 176.117 0.126 0.000 0.999 100 I CA -0.371 60.983 61.300 0.090 0.000 1.163 100 I CB 1.530 39.543 38.000 0.023 0.000 1.316 100 I HN 0.666 nan 8.210 nan 0.000 0.454 101 S N 4.557 120.312 115.700 0.092 0.000 2.738 101 S HA 0.588 5.079 4.470 0.035 0.000 0.284 101 S C 1.127 175.766 174.600 0.065 0.000 1.146 101 S CA -0.194 58.047 58.200 0.069 0.000 0.997 101 S CB 1.730 64.958 63.200 0.047 0.000 1.081 101 S HN 0.652 nan 8.310 nan 0.000 0.553 102 A N 0.700 123.550 122.820 0.050 0.000 1.898 102 A HA 0.194 4.535 4.320 0.035 0.000 0.216 102 A C 2.350 179.972 177.584 0.063 0.000 1.181 102 A CA 1.722 53.790 52.037 0.051 0.000 0.620 102 A CB -1.730 17.291 19.000 0.036 0.000 0.819 102 A HN 1.269 nan 8.150 nan 0.000 0.442 103 A N 0.018 122.870 122.820 0.053 0.000 1.883 103 A HA -0.209 4.132 4.320 0.035 0.000 0.217 103 A C 1.924 179.562 177.584 0.089 0.000 1.186 103 A CA 1.750 53.821 52.037 0.058 0.000 0.624 103 A CB -0.595 18.422 19.000 0.028 0.000 0.822 103 A HN 0.649 nan 8.150 nan 0.000 0.444 104 E N -0.416 119.832 120.200 0.081 0.000 2.072 104 E HA -0.123 4.248 4.350 0.035 0.000 0.191 104 E C 2.037 178.761 176.600 0.206 0.000 0.985 104 E CA 0.882 57.349 56.400 0.112 0.000 0.801 104 E CB -0.257 29.488 29.700 0.076 0.000 0.750 104 E HN 0.587 nan 8.360 nan 0.000 0.452 105 L N 1.074 122.412 121.223 0.192 0.000 2.017 105 L HA -0.196 4.165 4.340 0.035 0.000 0.208 105 L C 2.750 179.739 176.870 0.199 0.000 1.073 105 L CA 1.422 56.405 54.840 0.238 0.000 0.745 105 L CB -0.236 41.903 42.059 0.133 0.000 0.894 105 L HN 0.095 nan 8.230 nan 0.000 0.432 106 R N -1.191 119.393 120.500 0.140 0.000 2.105 106 R HA -0.282 4.079 4.340 0.035 0.000 0.239 106 R C 2.305 178.670 176.300 0.108 0.000 1.135 106 R CA 1.999 58.162 56.100 0.105 0.000 0.967 106 R CB -0.386 29.964 30.300 0.084 0.000 0.861 106 R HN 0.480 nan 8.270 nan 0.000 0.442 107 H N -0.289 118.806 119.070 0.043 0.000 2.321 107 H HA -0.070 4.508 4.556 0.038 0.000 0.300 107 H C 1.864 177.193 175.328 0.002 0.000 1.087 107 H CA 2.201 58.259 56.048 0.017 0.000 1.319 107 H CB -0.095 29.673 29.762 0.010 0.000 1.379 107 H HN 0.016 nan 8.280 nan 0.000 0.501 108 V N 0.585 120.539 119.914 0.067 0.000 2.407 108 V HA -0.284 3.857 4.120 0.035 0.000 0.248 108 V C 2.452 178.509 176.094 -0.061 0.000 1.055 108 V CA 2.063 64.329 62.300 -0.057 0.000 1.049 108 V CB -0.507 31.250 31.823 -0.110 0.000 0.662 108 V HN 0.512 nan 8.190 nan 0.000 0.455 109 M N -0.650 118.967 119.600 0.028 0.000 2.254 109 M HA -0.119 4.382 4.480 0.035 0.000 0.265 109 M C 2.223 178.497 176.300 -0.042 0.000 1.066 109 M CA 1.715 57.025 55.300 0.018 0.000 1.123 109 M CB -0.703 31.935 32.600 0.063 0.000 1.388 109 M HN 0.330 nan 8.290 nan 0.000 0.425 110 T N 0.570 115.083 114.554 -0.069 0.000 2.777 110 T HA -0.073 4.298 4.350 0.035 0.000 0.266 110 T C 1.471 176.088 174.700 -0.139 0.000 1.040 110 T CA 1.319 63.364 62.100 -0.092 0.000 1.141 110 T CB -0.475 68.339 68.868 -0.091 0.000 0.868 110 T HN 0.490 nan 8.240 nan 0.000 0.444 111 N N 0.652 119.223 118.700 -0.216 0.000 2.244 111 N HA -0.023 4.738 4.740 0.035 0.000 0.183 111 N C 1.256 176.670 175.510 -0.159 0.000 1.016 111 N CA 0.497 53.418 53.050 -0.215 0.000 0.866 111 N CB -0.120 38.194 38.487 -0.289 0.000 0.980 111 N HN 0.127 nan 8.380 nan 0.000 0.430 112 L N -0.137 120.998 121.223 -0.147 0.000 2.552 112 L HA 0.081 4.442 4.340 0.035 0.000 0.227 112 L C 1.474 178.271 176.870 -0.123 0.000 1.146 112 L CA 0.864 55.616 54.840 -0.147 0.000 0.858 112 L CB -0.377 41.604 42.059 -0.131 0.000 0.969 112 L HN 0.311 nan 8.230 nan 0.000 0.451 113 G N -1.218 107.523 108.800 -0.098 0.000 2.176 113 G HA2 -0.227 3.754 3.960 0.035 0.000 0.232 113 G HA3 -0.227 3.754 3.960 0.035 0.000 0.232 113 G C 0.273 175.140 174.900 -0.056 0.000 0.986 113 G CA -0.130 44.924 45.100 -0.077 0.000 0.643 113 G HN 0.394 nan 8.290 nan 0.000 0.522 114 E N 0.971 121.142 120.200 -0.047 0.000 2.301 114 E HA 0.435 4.806 4.350 0.035 0.000 0.275 114 E C 0.344 176.931 176.600 -0.021 0.000 1.030 114 E CA -0.488 55.896 56.400 -0.027 0.000 0.852 114 E CB 0.711 30.404 29.700 -0.012 0.000 1.060 114 E HN 0.491 nan 8.360 nan 0.000 0.401 115 K N 3.451 123.842 120.400 -0.015 0.000 2.292 115 K HA 0.320 4.661 4.320 0.035 0.000 0.270 115 K C -0.848 175.750 176.600 -0.003 0.000 1.062 115 K CA -0.613 55.668 56.287 -0.011 0.000 0.916 115 K CB 0.616 33.109 32.500 -0.011 0.000 1.166 115 K HN 0.182 nan 8.250 nan 0.000 0.458 116 L N 3.334 124.558 121.223 0.002 0.000 2.329 116 L HA 0.328 4.689 4.340 0.035 0.000 0.279 116 L C 0.785 177.660 176.870 0.009 0.000 1.014 116 L CA -0.331 54.514 54.840 0.009 0.000 0.814 116 L CB 1.593 43.663 42.059 0.017 0.000 1.257 116 L HN 0.879 nan 8.230 nan 0.000 0.424 117 T N -2.291 112.268 114.554 0.008 0.000 2.816 117 T HA 0.183 4.554 4.350 0.035 0.000 0.282 117 T C 0.863 175.570 174.700 0.012 0.000 0.993 117 T CA -0.652 61.453 62.100 0.008 0.000 0.994 117 T CB 1.188 70.060 68.868 0.006 0.000 1.025 117 T HN 0.512 nan 8.240 nan 0.000 0.529 118 D N 0.423 120.830 120.400 0.011 0.000 2.178 118 D HA -0.130 4.531 4.640 0.035 0.000 0.202 118 D C 2.034 178.342 176.300 0.013 0.000 0.974 118 D CA 1.541 55.549 54.000 0.014 0.000 0.841 118 D CB 0.035 40.842 40.800 0.012 0.000 0.953 118 D HN 0.921 nan 8.370 nan 0.000 0.478 119 E N 1.573 121.779 120.200 0.010 0.000 2.072 119 E HA -0.152 4.219 4.350 0.035 0.000 0.190 119 E C 1.745 178.350 176.600 0.009 0.000 0.982 119 E CA 0.683 57.088 56.400 0.008 0.000 0.803 119 E CB -0.390 29.313 29.700 0.006 0.000 0.755 119 E HN 0.252 nan 8.360 nan 0.000 0.453 120 E N 0.955 121.161 120.200 0.009 0.000 2.058 120 E HA -0.175 4.196 4.350 0.035 0.000 0.194 120 E C 2.320 178.928 176.600 0.013 0.000 0.997 120 E CA 1.710 58.116 56.400 0.010 0.000 0.801 120 E CB -0.040 29.666 29.700 0.010 0.000 0.746 120 E HN 0.160 nan 8.360 nan 0.000 0.450 121 V N 1.944 121.869 119.914 0.019 0.000 2.295 121 V HA -0.240 3.901 4.120 0.035 0.000 0.246 121 V C 1.682 177.789 176.094 0.022 0.000 1.049 121 V CA 1.960 64.275 62.300 0.025 0.000 1.024 121 V CB -0.464 31.379 31.823 0.034 0.000 0.648 121 V HN 0.186 nan 8.190 nan 0.000 0.447 122 D N -0.386 120.025 120.400 0.018 0.000 2.219 122 D HA -0.165 4.496 4.640 0.035 0.000 0.205 122 D C 2.137 178.444 176.300 0.012 0.000 0.970 122 D CA 1.212 55.221 54.000 0.015 0.000 0.851 122 D CB -0.092 40.715 40.800 0.012 0.000 0.943 122 D HN 0.617 nan 8.370 nan 0.000 0.488 123 E N 0.051 120.257 120.200 0.009 0.000 2.072 123 E HA -0.107 4.264 4.350 0.035 0.000 0.190 123 E C 2.051 178.654 176.600 0.005 0.000 0.982 123 E CA 0.537 56.941 56.400 0.006 0.000 0.803 123 E CB 0.074 29.776 29.700 0.004 0.000 0.755 123 E HN 0.189 nan 8.360 nan 0.000 0.453 124 M N 0.392 119.996 119.600 0.006 0.000 2.132 124 M HA -0.149 4.352 4.480 0.035 0.000 0.263 124 M C 2.181 178.485 176.300 0.005 0.000 1.065 124 M CA 0.907 56.208 55.300 0.002 0.000 1.122 124 M CB -0.157 32.445 32.600 0.003 0.000 1.365 124 M HN 0.189 nan 8.290 nan 0.000 0.411 125 I N 0.305 120.883 120.570 0.014 0.000 2.226 125 I HA -0.248 3.943 4.170 0.035 0.000 0.245 125 I C 2.396 178.525 176.117 0.021 0.000 1.100 125 I CA 1.669 62.983 61.300 0.023 0.000 1.374 125 I CB -1.149 36.868 38.000 0.028 0.000 1.057 125 I HN 0.353 nan 8.210 nan 0.000 0.413 126 R N 0.722 121.231 120.500 0.014 0.000 2.148 126 R HA -0.160 4.201 4.340 0.035 0.000 0.223 126 R C 2.156 178.461 176.300 0.009 0.000 1.088 126 R CA 1.207 57.315 56.100 0.012 0.000 0.985 126 R CB -0.113 30.192 30.300 0.008 0.000 0.880 126 R HN 0.612 nan 8.270 nan 0.000 0.451 127 E N 0.441 120.644 120.200 0.004 0.000 2.072 127 E HA -0.120 4.250 4.350 0.035 0.000 0.191 127 E C 1.671 178.270 176.600 -0.000 0.000 0.985 127 E CA 1.258 57.657 56.400 -0.001 0.000 0.801 127 E CB -0.097 29.598 29.700 -0.008 0.000 0.750 127 E HN 0.228 nan 8.360 nan 0.000 0.452 128 A N 1.219 124.042 122.820 0.004 0.000 2.132 128 A HA -0.027 4.314 4.320 0.035 0.000 0.213 128 A C 0.945 178.548 177.584 0.032 0.000 1.154 128 A CA 0.534 52.577 52.037 0.010 0.000 0.753 128 A CB -0.116 18.888 19.000 0.008 0.000 0.826 128 A HN 0.226 nan 8.150 nan 0.000 0.469 129 D N 0.453 120.874 120.400 0.035 0.000 2.455 129 D HA 0.269 4.930 4.640 0.035 0.000 0.234 129 D C 1.094 177.415 176.300 0.035 0.000 1.224 129 D CA 0.086 54.113 54.000 0.046 0.000 0.999 129 D CB 0.347 41.170 40.800 0.038 0.000 1.072 129 D HN 0.014 nan 8.370 nan 0.000 0.514 130 V N 2.905 122.843 119.914 0.040 0.000 2.239 130 V HA -0.213 3.928 4.120 0.035 0.000 0.242 130 V C 1.990 178.103 176.094 0.032 0.000 1.038 130 V CA 1.923 64.241 62.300 0.030 0.000 1.002 130 V CB -0.645 31.195 31.823 0.028 0.000 0.641 130 V HN 0.622 nan 8.190 nan 0.000 0.449 131 D N 0.997 121.424 120.400 0.045 0.000 2.392 131 D HA 0.064 4.725 4.640 0.035 0.000 0.228 131 D C 1.436 177.754 176.300 0.029 0.000 1.003 131 D CA 0.840 54.865 54.000 0.041 0.000 0.917 131 D CB -0.712 40.124 40.800 0.059 0.000 0.890 131 D HN 0.600 nan 8.370 nan 0.000 0.532 132 G N 1.533 110.349 108.800 0.026 0.000 2.295 132 G HA2 -0.274 3.707 3.960 0.035 0.000 0.287 132 G HA3 -0.274 3.707 3.960 0.035 0.000 0.287 132 G C 0.278 175.179 174.900 0.002 0.000 1.055 132 G CA 0.451 45.559 45.100 0.014 0.000 0.922 132 G HN 0.605 nan 8.290 nan 0.000 0.503 133 D N -1.144 119.255 120.400 -0.002 0.000 2.402 133 D HA 0.373 5.034 4.640 0.035 0.000 0.216 133 D C 1.740 178.006 176.300 -0.056 0.000 1.128 133 D CA 0.303 54.278 54.000 -0.041 0.000 0.833 133 D CB -0.377 40.379 40.800 -0.074 0.000 0.971 133 D HN 1.453 nan 8.370 nan 0.000 0.503 134 G N -0.081 108.706 108.800 -0.022 0.000 2.234 134 G HA2 -0.301 3.680 3.960 0.035 0.000 0.260 134 G HA3 -0.301 3.680 3.960 0.035 0.000 0.260 134 G C 0.298 175.196 174.900 -0.002 0.000 0.987 134 G CA 0.568 45.658 45.100 -0.016 0.000 0.625 134 G HN 0.500 nan 8.290 nan 0.000 0.532 135 Q N -1.099 118.701 119.800 0.001 0.000 2.814 135 Q HA 0.726 5.087 4.340 0.035 0.000 0.283 135 Q C -0.884 175.214 176.000 0.164 0.000 1.071 135 Q CA -0.879 54.963 55.803 0.066 0.000 0.849 135 Q CB 2.633 31.378 28.738 0.012 0.000 1.437 135 Q HN 0.270 nan 8.270 nan 0.000 0.492 136 V N 2.487 122.558 119.914 0.262 0.000 2.483 136 V HA 0.224 4.365 4.120 0.035 0.000 0.297 136 V C -0.393 175.964 176.094 0.438 0.000 1.027 136 V CA -0.834 61.641 62.300 0.292 0.000 0.855 136 V CB 1.272 33.227 31.823 0.220 0.000 0.995 136 V HN 0.770 nan 8.190 nan 0.000 0.424 137 N N 3.243 122.172 118.700 0.381 0.000 2.495 137 N HA 0.159 4.920 4.740 0.035 0.000 0.294 137 N C 0.935 176.545 175.510 0.166 0.000 1.276 137 N CA -0.618 52.572 53.050 0.234 0.000 0.973 137 N CB 0.405 38.950 38.487 0.098 0.000 1.143 137 N HN 0.447 nan 8.380 nan 0.000 0.589 138 Y N -0.491 119.595 120.300 -0.357 0.000 2.128 138 Y HA -0.183 4.388 4.550 0.035 0.000 0.284 138 Y C 2.355 178.231 175.900 -0.040 0.000 1.154 138 Y CA 2.383 60.200 58.100 -0.472 0.000 1.149 138 Y CB -0.221 37.822 38.460 -0.694 0.000 0.976 138 Y HN 0.804 nan 8.280 nan 0.000 0.505 139 E N -0.093 120.051 120.200 -0.095 0.000 2.077 139 E HA -0.246 4.125 4.350 0.035 0.000 0.193 139 E C 1.872 178.425 176.600 -0.078 0.000 0.989 139 E CA 1.690 58.021 56.400 -0.116 0.000 0.800 139 E CB -0.112 29.578 29.700 -0.017 0.000 0.746 139 E HN 0.691 nan 8.360 nan 0.000 0.452 140 E N -0.389 119.819 120.200 0.014 0.000 2.152 140 E HA -0.141 4.230 4.350 0.035 0.000 0.192 140 E C 1.762 178.385 176.600 0.040 0.000 0.983 140 E CA 0.738 57.160 56.400 0.036 0.000 0.818 140 E CB -0.181 29.573 29.700 0.090 0.000 0.758 140 E HN 0.306 nan 8.360 nan 0.000 0.467 141 F N 1.224 121.133 119.950 -0.068 0.000 2.113 141 F HA -0.201 4.347 4.527 0.035 0.000 0.297 141 F C 2.026 177.740 175.800 -0.144 0.000 1.103 141 F CA 1.080 59.050 58.000 -0.049 0.000 1.248 141 F CB -0.213 38.877 39.000 0.149 0.000 0.999 141 F HN -0.218 nan 8.300 nan 0.000 0.475 142 V N 0.529 120.308 119.914 -0.225 0.000 2.407 142 V HA -0.326 3.815 4.120 0.035 0.000 0.248 142 V C 2.340 178.284 176.094 -0.250 0.000 1.055 142 V CA 2.266 64.373 62.300 -0.321 0.000 1.049 142 V CB -0.888 30.716 31.823 -0.365 0.000 0.662 142 V HN 0.432 nan 8.190 nan 0.000 0.455 143 Q N -0.927 118.764 119.800 -0.183 0.000 2.079 143 Q HA -0.149 4.212 4.340 0.035 0.000 0.200 143 Q C 2.404 178.320 176.000 -0.140 0.000 0.974 143 Q CA 1.760 57.486 55.803 -0.129 0.000 0.840 143 Q CB -0.212 28.476 28.738 -0.083 0.000 0.898 143 Q HN 0.555 nan 8.270 nan 0.000 0.430 144 V N 0.020 119.829 119.914 -0.176 0.000 2.407 144 V HA -0.199 3.942 4.120 0.035 0.000 0.245 144 V C 1.944 177.906 176.094 -0.221 0.000 1.041 144 V CA 1.172 63.368 62.300 -0.173 0.000 1.040 144 V CB -0.110 31.619 31.823 -0.156 0.000 0.671 144 V HN 0.383 nan 8.190 nan 0.000 0.455 145 M N -0.727 118.656 119.600 -0.362 0.000 2.086 145 M HA -0.077 4.424 4.480 0.035 0.000 0.261 145 M C 1.923 178.114 176.300 -0.182 0.000 1.067 145 M CA 1.725 56.816 55.300 -0.349 0.000 1.116 145 M CB -0.821 31.403 32.600 -0.626 0.000 1.348 145 M HN 0.321 nan 8.290 nan 0.000 0.407 146 M N -0.183 119.317 119.600 -0.166 0.000 2.563 146 M HA 0.188 4.689 4.480 0.035 0.000 0.231 146 M C 0.489 176.750 176.300 -0.064 0.000 1.136 146 M CA -0.239 55.012 55.300 -0.083 0.000 1.026 146 M CB -1.629 30.929 32.600 -0.069 0.000 1.597 146 M HN 0.022 nan 8.290 nan 0.000 0.495 147 A N 2.204 124.975 122.820 -0.081 0.000 2.522 147 A HA 0.281 4.622 4.320 0.035 0.000 0.256 147 A C 0.854 178.407 177.584 -0.052 0.000 1.086 147 A CA 0.295 52.294 52.037 -0.063 0.000 0.763 147 A CB -0.087 18.871 19.000 -0.070 0.000 1.024 147 A HN 0.563 nan 8.150 nan 0.000 0.502 148 K N 0.000 120.377 120.400 -0.038 0.000 2.780 148 K HA 0.000 4.341 4.320 0.035 0.000 0.191 148 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 148 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543