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 3g3a_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcPSQCScSG TTVDCSGKSL ASVPTGIPTT TQVLYLYDNQ ITKLEPGVFD DATA SEQUENCE RLTQLTRLDL DNNQLTVLPA GVFDKLTQLT QLSLNDNQLK SIPRGAFDNL DATA SEQUENCE KSLTHIWLLN NPWDcAcSDI LYLSRWISQH PGLVFGYLNL DPDSARcSGT DATA SEQUENCE NTPVRAVTEA STSPSKc 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 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 c N 4.004 122.607 118.600 0.005 0.000 2.662 2 c HA 0.538 5.109 4.570 0.001 0.000 0.420 2 c C -1.746 172.347 174.090 0.006 0.000 1.314 2 c CA -0.503 55.829 56.329 0.006 0.000 1.963 2 c CB -0.259 42.255 42.510 0.006 0.000 2.686 2 c HN 0.683 nan 8.230 nan 0.000 0.609 3 P HA 0.142 nan 4.420 nan 0.000 0.271 3 P C 0.642 177.944 177.300 0.003 0.000 1.216 3 P CA 0.225 63.328 63.100 0.006 0.000 0.776 3 P CB 0.630 32.335 31.700 0.008 0.000 0.881 4 S N 1.681 117.382 115.700 0.001 0.000 2.390 4 S HA -0.299 4.171 4.470 0.001 0.000 0.234 4 S C 1.610 176.209 174.600 -0.002 0.000 1.063 4 S CA 1.954 60.154 58.200 -0.000 0.000 1.108 4 S CB -0.586 62.613 63.200 -0.001 0.000 0.975 4 S HN 0.596 nan 8.310 nan 0.000 0.442 5 Q N -0.584 119.215 119.800 -0.002 0.000 2.291 5 Q HA 0.082 4.422 4.340 0.001 0.000 0.205 5 Q C 0.778 176.774 176.000 -0.007 0.000 0.970 5 Q CA 0.540 56.340 55.803 -0.005 0.000 0.876 5 Q CB -0.284 28.451 28.738 -0.006 0.000 0.935 5 Q HN 0.514 nan 8.270 nan 0.000 0.455 6 C N -0.503 118.795 119.300 -0.002 0.000 2.423 6 C HA 0.696 5.156 4.460 0.001 0.000 0.378 6 C C 0.233 175.225 174.990 0.004 0.000 1.244 6 C CA -1.129 57.888 59.018 -0.001 0.000 1.978 6 C CB 1.716 29.459 27.740 0.005 0.000 2.252 6 C HN 0.214 nan 8.230 nan 0.000 0.526 7 S N -0.326 115.380 115.700 0.010 0.000 2.509 7 S HA 0.676 5.146 4.470 0.001 0.000 0.297 7 S C -0.756 173.858 174.600 0.024 0.000 1.118 7 S CA -0.500 57.710 58.200 0.017 0.000 1.074 7 S CB 0.838 64.050 63.200 0.020 0.000 1.038 7 S HN 0.807 nan 8.310 nan 0.000 0.498 8 c N 1.555 120.167 118.600 0.019 0.000 2.779 8 c HA 0.962 5.532 4.570 0.001 0.000 0.314 8 c C 0.123 174.224 174.090 0.019 0.000 1.231 8 c CA -0.608 55.731 56.329 0.017 0.000 1.652 8 c CB 1.602 44.118 42.510 0.009 0.000 2.198 8 c HN 0.920 nan 8.230 nan 0.000 0.483 9 S N 0.522 116.231 115.700 0.016 0.000 2.582 9 S HA 0.531 5.002 4.470 0.001 0.000 0.296 9 S C 0.064 174.671 174.600 0.011 0.000 1.118 9 S CA 1.033 59.242 58.200 0.016 0.000 0.947 9 S CB 0.422 63.638 63.200 0.025 0.000 1.131 9 S HN 2.534 nan 8.310 nan 0.000 0.453 10 G N 4.217 113.022 108.800 0.007 0.000 2.692 10 G HA2 -0.392 3.569 3.960 0.001 0.000 0.339 10 G HA3 -0.392 3.569 3.960 0.001 0.000 0.339 10 G C 0.897 175.795 174.900 -0.003 0.000 1.226 10 G CA 1.877 46.979 45.100 0.003 0.000 0.979 10 G HN 2.138 nan 8.290 nan 0.000 0.549 11 T N -2.288 112.260 114.554 -0.010 0.000 3.129 11 T HA 0.524 4.875 4.350 0.001 0.000 0.267 11 T C 0.582 175.256 174.700 -0.044 0.000 1.018 11 T CA 1.084 63.172 62.100 -0.021 0.000 0.903 11 T CB 0.471 69.326 68.868 -0.020 0.000 1.067 11 T HN 0.650 nan 8.240 nan 0.000 0.549 12 T N 2.199 116.729 114.554 -0.040 0.000 2.837 12 T HA 0.613 4.963 4.350 0.001 0.000 0.285 12 T C -0.632 174.040 174.700 -0.047 0.000 0.984 12 T CA -0.448 61.607 62.100 -0.075 0.000 1.049 12 T CB 1.809 70.666 68.868 -0.019 0.000 0.947 12 T HN 0.084 nan 8.240 nan 0.000 0.472 13 V N 3.357 123.221 119.914 -0.085 0.000 2.409 13 V HA 0.330 4.451 4.120 0.001 0.000 0.290 13 V C -0.619 175.481 176.094 0.009 0.000 1.017 13 V CA -0.920 61.365 62.300 -0.025 0.000 0.841 13 V CB 1.686 33.494 31.823 -0.024 0.000 1.003 13 V HN 0.837 nan 8.190 nan 0.000 0.426 14 D N 3.747 124.198 120.400 0.086 0.000 2.412 14 D HA 0.302 4.942 4.640 0.001 0.000 0.224 14 D C 0.124 176.443 176.300 0.032 0.000 1.093 14 D CA -0.224 53.867 54.000 0.151 0.000 0.850 14 D CB 1.242 42.145 40.800 0.172 0.000 1.046 14 D HN 0.532 nan 8.370 nan 0.000 0.507 15 C N 3.450 122.750 119.300 -0.000 0.000 2.548 15 C HA 0.317 4.778 4.460 0.001 0.000 0.297 15 C C 0.646 175.565 174.990 -0.118 0.000 1.422 15 C CA -0.582 58.414 59.018 -0.037 0.000 1.785 15 C CB -1.939 25.798 27.740 -0.004 0.000 2.593 15 C HN 0.598 nan 8.230 nan 0.000 0.545 16 S N -0.122 115.439 115.700 -0.232 0.000 2.541 16 S HA 0.613 5.084 4.470 0.001 0.000 0.283 16 S C 0.758 175.182 174.600 -0.295 0.000 1.196 16 S CA 0.652 58.566 58.200 -0.478 0.000 1.062 16 S CB 1.321 63.763 63.200 -1.264 0.000 1.009 16 S HN 1.357 nan 8.310 nan 0.000 0.502 17 G N 2.004 110.672 108.800 -0.219 0.000 2.246 17 G HA2 -0.240 3.721 3.960 0.001 0.000 0.273 17 G HA3 -0.240 3.721 3.960 0.001 0.000 0.273 17 G C 0.171 175.034 174.900 -0.062 0.000 1.055 17 G CA 0.462 45.505 45.100 -0.095 0.000 0.851 17 G HN 0.764 nan 8.290 nan 0.000 0.500 18 K N -0.418 119.947 120.400 -0.059 0.000 2.402 18 K HA 0.406 4.727 4.320 0.001 0.000 0.204 18 K C 1.398 177.985 176.600 -0.022 0.000 1.056 18 K CA 0.396 56.660 56.287 -0.038 0.000 1.069 18 K CB 0.586 33.061 32.500 -0.041 0.000 0.888 18 K HN 0.484 nan 8.250 nan 0.000 0.546 19 S N 0.911 116.601 115.700 -0.017 0.000 3.672 19 S HA -0.134 4.336 4.470 0.001 0.000 0.319 19 S C -0.012 174.585 174.600 -0.004 0.000 1.151 19 S CA 0.276 58.472 58.200 -0.007 0.000 0.911 19 S CB -1.630 61.566 63.200 -0.006 0.000 0.939 19 S HN 0.297 nan 8.310 nan 0.000 0.524 20 L N 0.206 121.427 121.223 -0.004 0.000 2.395 20 L HA 0.525 4.866 4.340 0.001 0.000 0.269 20 L C 1.283 178.157 176.870 0.008 0.000 1.133 20 L CA 0.328 55.169 54.840 0.001 0.000 0.812 20 L CB 0.829 42.889 42.059 0.002 0.000 1.125 20 L HN 0.324 nan 8.230 nan 0.000 0.452 21 A N 1.476 124.299 122.820 0.005 0.000 2.197 21 A HA 0.261 4.582 4.320 0.001 0.000 0.210 21 A C 0.615 178.203 177.584 0.006 0.000 1.180 21 A CA 0.449 52.490 52.037 0.006 0.000 0.846 21 A CB 0.132 19.132 19.000 0.000 0.000 0.884 21 A HN 0.707 nan 8.150 nan 0.000 0.487 22 S N -1.988 113.715 115.700 0.004 0.000 2.656 22 S HA 0.545 5.016 4.470 0.001 0.000 0.273 22 S C -0.737 173.866 174.600 0.006 0.000 1.168 22 S CA -0.690 57.509 58.200 -0.002 0.000 0.817 22 S CB 1.080 64.267 63.200 -0.022 0.000 1.146 22 S HN 0.234 nan 8.310 nan 0.000 0.475 23 V N 2.611 122.524 119.914 -0.003 0.000 2.529 23 V HA 0.235 4.356 4.120 0.001 0.000 0.292 23 V C -2.056 174.040 176.094 0.004 0.000 1.028 23 V CA -0.751 61.561 62.300 0.019 0.000 1.074 23 V CB -0.401 31.419 31.823 -0.005 0.000 0.958 23 V HN 0.716 nan 8.190 nan 0.000 0.481 24 P HA 0.128 nan 4.420 nan 0.000 0.269 24 P C 0.035 177.338 177.300 0.006 0.000 1.215 24 P CA -0.014 63.091 63.100 0.008 0.000 0.780 24 P CB 0.358 32.066 31.700 0.013 0.000 0.898 25 T N 0.759 115.312 114.554 -0.002 0.000 2.910 25 T HA 0.447 4.797 4.350 0.001 0.000 0.293 25 T C 0.946 175.648 174.700 0.004 0.000 1.015 25 T CA 0.905 63.003 62.100 -0.003 0.000 1.094 25 T CB -0.502 68.361 68.868 -0.009 0.000 0.968 25 T HN 0.757 nan 8.240 nan 0.000 0.521 26 G N 3.968 112.772 108.800 0.007 0.000 2.165 26 G HA2 -0.155 3.806 3.960 0.001 0.000 0.226 26 G HA3 -0.155 3.806 3.960 0.001 0.000 0.226 26 G C 0.098 175.007 174.900 0.015 0.000 1.035 26 G CA -0.260 44.846 45.100 0.009 0.000 0.744 26 G HN 0.740 nan 8.290 nan 0.000 0.501 27 I N 0.899 121.483 120.570 0.024 0.000 2.452 27 I HA 0.202 4.372 4.170 0.001 0.000 0.287 27 I C -1.568 174.565 176.117 0.026 0.000 1.079 27 I CA -2.052 59.266 61.300 0.030 0.000 1.387 27 I CB 0.039 38.072 38.000 0.054 0.000 1.404 27 I HN -0.084 nan 8.210 nan 0.000 0.522 28 P HA 0.013 nan 4.420 nan 0.000 0.266 28 P C 1.107 178.419 177.300 0.020 0.000 1.195 28 P CA 0.066 63.175 63.100 0.015 0.000 0.768 28 P CB 0.444 32.150 31.700 0.009 0.000 0.838 29 T N -2.401 112.166 114.554 0.021 0.000 3.118 29 T HA -0.072 4.279 4.350 0.001 0.000 0.260 29 T C 1.140 175.853 174.700 0.021 0.000 1.139 29 T CA 1.269 63.385 62.100 0.026 0.000 1.085 29 T CB -1.123 67.761 68.868 0.026 0.000 0.934 29 T HN 0.459 nan 8.240 nan 0.000 0.518 30 T N -1.067 113.495 114.554 0.013 0.000 3.100 30 T HA 0.120 4.471 4.350 0.001 0.000 0.253 30 T C 0.829 175.530 174.700 0.000 0.000 1.118 30 T CA -0.153 61.952 62.100 0.008 0.000 1.058 30 T CB -0.745 68.126 68.868 0.005 0.000 0.953 30 T HN 0.304 nan 8.240 nan 0.000 0.515 31 T N 3.348 117.902 114.554 -0.001 0.000 2.866 31 T HA 0.015 4.366 4.350 0.001 0.000 0.293 31 T C 0.999 175.681 174.700 -0.030 0.000 1.005 31 T CA 0.323 62.413 62.100 -0.017 0.000 1.162 31 T CB 0.724 69.584 68.868 -0.014 0.000 0.968 31 T HN 0.455 nan 8.240 nan 0.000 0.530 32 Q N 1.421 121.191 119.800 -0.050 0.000 2.396 32 Q HA 0.198 4.539 4.340 0.001 0.000 0.220 32 Q C 0.013 175.948 176.000 -0.108 0.000 0.900 32 Q CA 0.341 56.108 55.803 -0.060 0.000 0.925 32 Q CB 0.782 29.494 28.738 -0.043 0.000 1.065 32 Q HN 0.427 nan 8.270 nan 0.000 0.535 33 V N 1.795 121.611 119.914 -0.163 0.000 2.525 33 V HA 0.318 4.439 4.120 0.001 0.000 0.299 33 V C -1.325 174.539 176.094 -0.384 0.000 1.034 33 V CA -0.747 61.372 62.300 -0.301 0.000 0.863 33 V CB 2.065 33.661 31.823 -0.378 0.000 0.999 33 V HN 0.069 nan 8.190 nan 0.000 0.423 34 L N 6.333 127.331 121.223 -0.375 0.000 2.345 34 L HA 0.608 4.948 4.340 0.001 0.000 0.274 34 L C -1.269 175.479 176.870 -0.204 0.000 0.999 34 L CA -0.340 54.348 54.840 -0.253 0.000 0.849 34 L CB 1.010 43.005 42.059 -0.108 0.000 1.220 34 L HN 0.536 nan 8.230 nan 0.000 0.422 35 Y N 5.860 126.168 120.300 0.014 0.000 2.425 35 Y HA 0.377 4.927 4.550 0.000 0.000 0.347 35 Y C 0.693 176.545 175.900 -0.079 0.000 0.976 35 Y CA -0.587 57.522 58.100 0.014 0.000 1.190 35 Y CB 0.859 39.322 38.460 0.005 0.000 1.136 35 Y HN 0.492 nan 8.280 nan 0.000 0.517 36 L N 4.168 125.467 121.223 0.128 0.000 2.959 36 L HA 0.194 4.534 4.340 0.001 0.000 0.259 36 L C -0.283 176.612 176.870 0.041 0.000 1.185 36 L CA -0.543 54.333 54.840 0.060 0.000 0.998 36 L CB -0.123 42.016 42.059 0.135 0.000 1.337 36 L HN 0.574 nan 8.230 nan 0.000 0.555 37 Y N -2.026 118.323 120.300 0.082 0.000 2.314 37 Y HA 0.352 4.902 4.550 0.000 0.000 0.334 37 Y C 0.670 176.583 175.900 0.022 0.000 1.266 37 Y CA -1.368 56.756 58.100 0.040 0.000 1.391 37 Y CB 0.067 38.524 38.460 -0.004 0.000 1.306 37 Y HN 0.143 nan 8.280 nan 0.000 0.558 38 D N 0.784 121.321 120.400 0.229 0.000 2.760 38 D HA -0.239 4.402 4.640 0.001 0.000 0.244 38 D C -1.391 174.930 176.300 0.035 0.000 1.123 38 D CA 1.170 55.253 54.000 0.139 0.000 0.719 38 D CB -1.344 39.583 40.800 0.211 0.000 1.045 38 D HN 0.944 nan 8.370 nan 0.000 0.426 39 N N -0.519 118.205 118.700 0.041 0.000 3.455 39 N HA 0.543 5.284 4.740 0.001 0.000 0.358 39 N C -0.367 175.161 175.510 0.030 0.000 1.580 39 N CA -0.651 52.411 53.050 0.020 0.000 0.692 39 N CB 0.752 39.248 38.487 0.015 0.000 1.978 39 N HN 0.041 nan 8.380 nan 0.000 0.651 40 Q N 0.594 120.409 119.800 0.025 0.000 2.215 40 Q HA 0.412 4.753 4.340 0.001 0.000 0.337 40 Q C -1.018 174.997 176.000 0.025 0.000 0.887 40 Q CA -0.099 55.718 55.803 0.024 0.000 1.134 40 Q CB 0.546 29.293 28.738 0.015 0.000 1.303 40 Q HN 0.404 nan 8.270 nan 0.000 0.421 41 I N 1.636 122.229 120.570 0.037 0.000 2.517 41 I HA -0.034 4.137 4.170 0.001 0.000 0.285 41 I C 1.483 177.621 176.117 0.036 0.000 1.106 41 I CA 0.449 61.773 61.300 0.039 0.000 1.402 41 I CB 1.046 39.083 38.000 0.062 0.000 1.399 41 I HN 0.340 nan 8.210 nan 0.000 0.535 42 T N 2.539 117.106 114.554 0.021 0.000 3.034 42 T HA 0.212 4.562 4.350 0.001 0.000 0.248 42 T C 0.626 175.333 174.700 0.012 0.000 1.040 42 T CA 0.126 62.234 62.100 0.015 0.000 1.107 42 T CB 0.404 69.275 68.868 0.005 0.000 0.932 42 T HN 0.328 nan 8.240 nan 0.000 0.474 43 K N 1.160 121.563 120.400 0.005 0.000 2.501 43 K HA 0.561 4.882 4.320 0.001 0.000 0.252 43 K C -1.368 175.220 176.600 -0.020 0.000 0.934 43 K CA -0.541 55.742 56.287 -0.008 0.000 0.797 43 K CB 2.803 35.291 32.500 -0.020 0.000 1.270 43 K HN 0.204 nan 8.250 nan 0.000 0.431 44 L N 1.925 123.126 121.223 -0.036 0.000 2.325 44 L HA 0.300 4.641 4.340 0.001 0.000 0.279 44 L C 0.724 177.519 176.870 -0.125 0.000 1.054 44 L CA -0.829 53.955 54.840 -0.093 0.000 0.804 44 L CB 0.888 42.882 42.059 -0.109 0.000 1.200 44 L HN 0.337 nan 8.230 nan 0.000 0.436 45 E N 2.651 122.756 120.200 -0.158 0.000 2.360 45 E HA 0.171 4.522 4.350 0.001 0.000 0.269 45 E C -2.240 174.255 176.600 -0.175 0.000 1.022 45 E CA -1.633 54.681 56.400 -0.143 0.000 0.887 45 E CB 0.476 30.097 29.700 -0.131 0.000 0.990 45 E HN 0.257 nan 8.360 nan 0.000 0.426 46 P HA 0.001 nan 4.420 nan 0.000 0.265 46 P C 0.692 177.912 177.300 -0.133 0.000 1.193 46 P CA 0.716 63.738 63.100 -0.129 0.000 0.765 46 P CB 0.436 32.080 31.700 -0.092 0.000 0.823 47 G N 1.799 110.517 108.800 -0.137 0.000 2.184 47 G HA2 -0.329 3.632 3.960 0.001 0.000 0.264 47 G HA3 -0.329 3.632 3.960 0.001 0.000 0.264 47 G C 1.034 175.841 174.900 -0.156 0.000 0.975 47 G CA 0.193 45.228 45.100 -0.108 0.000 0.642 47 G HN 0.518 nan 8.290 nan 0.000 0.536 48 V N -0.419 119.314 119.914 -0.301 0.000 2.453 48 V HA -0.081 4.040 4.120 0.001 0.000 0.252 48 V C 2.123 177.966 176.094 -0.419 0.000 1.068 48 V CA 2.923 64.959 62.300 -0.440 0.000 1.070 48 V CB -0.394 31.027 31.823 -0.670 0.000 0.664 48 V HN 0.481 nan 8.190 nan 0.000 0.461 49 F N -0.467 119.488 119.950 0.009 0.000 2.695 49 F HA 0.289 4.816 4.527 0.001 0.000 0.303 49 F C 1.702 177.524 175.800 0.037 0.000 1.091 49 F CA -0.232 57.792 58.000 0.040 0.000 1.300 49 F CB -0.484 38.573 39.000 0.094 0.000 1.071 49 F HN 0.174 nan 8.300 nan 0.000 0.578 50 D N 1.037 121.516 120.400 0.132 0.000 2.182 50 D HA -0.167 4.474 4.640 0.001 0.000 0.201 50 D C 2.227 178.578 176.300 0.085 0.000 0.986 50 D CA 1.086 55.143 54.000 0.095 0.000 0.847 50 D CB -0.231 40.592 40.800 0.038 0.000 0.942 50 D HN 0.383 nan 8.370 nan 0.000 0.467 51 R N 0.396 120.942 120.500 0.076 0.000 2.276 51 R HA 0.062 4.402 4.340 0.001 0.000 0.203 51 R C 0.809 177.155 176.300 0.078 0.000 1.017 51 R CA 0.355 56.492 56.100 0.063 0.000 1.010 51 R CB -0.312 30.015 30.300 0.043 0.000 0.900 51 R HN 0.163 nan 8.270 nan 0.000 0.469 52 L N 3.120 124.414 121.223 0.118 0.000 2.990 52 L HA 0.195 4.536 4.340 0.001 0.000 0.231 52 L C 1.039 177.958 176.870 0.081 0.000 1.341 52 L CA -0.310 54.593 54.840 0.105 0.000 1.208 52 L CB 0.641 42.790 42.059 0.149 0.000 1.571 52 L HN 0.212 nan 8.230 nan 0.000 0.453 53 T N -4.001 110.593 114.554 0.066 0.000 3.098 53 T HA -0.106 4.244 4.350 0.001 0.000 0.266 53 T C 1.450 176.172 174.700 0.038 0.000 1.145 53 T CA 0.666 62.801 62.100 0.057 0.000 1.092 53 T CB 0.059 68.957 68.868 0.050 0.000 0.908 53 T HN 0.277 nan 8.240 nan 0.000 0.526 54 Q N 0.301 120.116 119.800 0.026 0.000 2.356 54 Q HA 0.399 4.739 4.340 0.001 0.000 0.205 54 Q C 0.685 176.682 176.000 -0.004 0.000 0.901 54 Q CA -0.114 55.696 55.803 0.012 0.000 0.938 54 Q CB -0.103 28.640 28.738 0.008 0.000 1.081 54 Q HN 0.564 nan 8.270 nan 0.000 0.517 55 L N 2.324 123.541 121.223 -0.010 0.000 2.667 55 L HA -0.086 4.254 4.340 0.001 0.000 0.278 55 L C 1.405 178.249 176.870 -0.043 0.000 1.217 55 L CA 0.768 55.582 54.840 -0.043 0.000 0.935 55 L CB 0.182 42.201 42.059 -0.067 0.000 1.193 55 L HN 0.204 nan 8.230 nan 0.000 0.493 56 T N 0.193 114.715 114.554 -0.052 0.000 2.990 56 T HA 0.118 4.468 4.350 0.001 0.000 0.250 56 T C 0.614 175.284 174.700 -0.049 0.000 1.041 56 T CA -0.297 61.780 62.100 -0.038 0.000 1.010 56 T CB 0.329 69.182 68.868 -0.025 0.000 1.003 56 T HN 0.577 nan 8.240 nan 0.000 0.499 57 R N -0.033 120.418 120.500 -0.081 0.000 2.604 57 R HA 0.659 5.000 4.340 0.001 0.000 0.281 57 R C -2.433 173.790 176.300 -0.127 0.000 1.020 57 R CA -1.030 55.022 56.100 -0.080 0.000 0.899 57 R CB 1.779 32.044 30.300 -0.058 0.000 1.205 57 R HN 0.225 nan 8.270 nan 0.000 0.450 58 L N 3.426 124.588 121.223 -0.101 0.000 2.482 58 L HA 0.475 4.816 4.340 0.001 0.000 0.269 58 L C -1.906 174.956 176.870 -0.014 0.000 0.967 58 L CA -0.336 54.432 54.840 -0.120 0.000 0.851 58 L CB 2.011 43.921 42.059 -0.248 0.000 1.242 58 L HN 0.612 nan 8.230 nan 0.000 0.404 59 D N 6.024 126.478 120.400 0.090 0.000 2.373 59 D HA 0.406 5.047 4.640 0.001 0.000 0.227 59 D C 0.556 176.972 176.300 0.193 0.000 1.091 59 D CA 0.198 54.303 54.000 0.175 0.000 0.840 59 D CB 1.772 42.779 40.800 0.346 0.000 1.060 59 D HN 0.549 nan 8.370 nan 0.000 0.502 60 L N 1.728 123.051 121.223 0.167 0.000 2.959 60 L HA 0.146 4.487 4.340 0.001 0.000 0.259 60 L C 0.074 177.053 176.870 0.182 0.000 1.185 60 L CA -0.341 54.615 54.840 0.194 0.000 0.998 60 L CB 0.101 42.298 42.059 0.231 0.000 1.337 60 L HN 0.318 nan 8.230 nan 0.000 0.555 61 D N -1.965 118.536 120.400 0.168 0.000 2.329 61 D HA 0.089 4.730 4.640 0.001 0.000 0.246 61 D C 0.230 176.613 176.300 0.138 0.000 1.111 61 D CA -0.419 53.660 54.000 0.132 0.000 0.941 61 D CB 0.393 41.231 40.800 0.064 0.000 1.169 61 D HN -0.052 nan 8.370 nan 0.000 0.441 62 N N 0.682 119.448 118.700 0.110 0.000 2.780 62 N HA -0.175 4.565 4.740 0.001 0.000 0.247 62 N C -1.103 174.463 175.510 0.094 0.000 1.076 62 N CA 0.423 53.532 53.050 0.099 0.000 0.688 62 N CB -1.447 37.101 38.487 0.103 0.000 0.957 62 N HN 0.620 nan 8.380 nan 0.000 0.551 63 N N -0.193 118.557 118.700 0.083 0.000 3.369 63 N HA 0.338 5.078 4.740 0.001 0.000 0.362 63 N C 0.194 175.732 175.510 0.047 0.000 1.523 63 N CA -0.437 52.654 53.050 0.069 0.000 0.684 63 N CB 0.664 39.202 38.487 0.084 0.000 1.796 63 N HN 0.058 nan 8.380 nan 0.000 0.641 64 Q N 0.398 120.221 119.800 0.038 0.000 2.141 64 Q HA 0.355 4.696 4.340 0.001 0.000 0.248 64 Q C -0.818 175.192 176.000 0.017 0.000 0.834 64 Q CA -0.177 55.637 55.803 0.019 0.000 1.096 64 Q CB 0.330 29.076 28.738 0.014 0.000 1.189 64 Q HN 0.360 nan 8.270 nan 0.000 0.471 65 L N 1.576 122.819 121.223 0.033 0.000 2.584 65 L HA -0.037 4.303 4.340 0.001 0.000 0.272 65 L C 1.580 178.454 176.870 0.006 0.000 1.195 65 L CA 0.495 55.358 54.840 0.038 0.000 0.920 65 L CB 0.273 42.381 42.059 0.081 0.000 1.173 65 L HN 0.309 nan 8.230 nan 0.000 0.489 66 T N -0.185 114.370 114.554 0.003 0.000 3.039 66 T HA 0.159 4.510 4.350 0.001 0.000 0.250 66 T C 0.390 175.090 174.700 -0.001 0.000 1.052 66 T CA 0.006 62.097 62.100 -0.014 0.000 1.125 66 T CB 0.620 69.481 68.868 -0.013 0.000 0.908 66 T HN 0.324 nan 8.240 nan 0.000 0.473 67 V N 0.629 120.552 119.914 0.016 0.000 3.012 67 V HA 0.604 4.724 4.120 0.001 0.000 0.307 67 V C -1.935 174.176 176.094 0.029 0.000 1.166 67 V CA -1.435 60.880 62.300 0.025 0.000 0.974 67 V CB 2.259 34.087 31.823 0.009 0.000 1.040 67 V HN 0.431 nan 8.190 nan 0.000 0.428 68 L N 5.833 127.075 121.223 0.031 0.000 2.325 68 L HA 0.613 4.953 4.340 0.001 0.000 0.278 68 L C -2.322 174.513 176.870 -0.058 0.000 1.023 68 L CA -1.839 53.002 54.840 0.000 0.000 0.811 68 L CB 2.200 44.282 42.059 0.038 0.000 1.249 68 L HN 0.506 nan 8.230 nan 0.000 0.431 69 P HA 0.127 nan 4.420 nan 0.000 0.271 69 P C -0.631 176.585 177.300 -0.140 0.000 1.218 69 P CA -0.336 62.696 63.100 -0.114 0.000 0.780 69 P CB 0.706 32.325 31.700 -0.136 0.000 0.901 70 A N 2.440 125.190 122.820 -0.116 0.000 2.445 70 A HA 0.460 4.781 4.320 0.001 0.000 0.242 70 A C 1.478 178.985 177.584 -0.128 0.000 1.075 70 A CA 0.406 52.366 52.037 -0.127 0.000 0.777 70 A CB -1.129 17.807 19.000 -0.107 0.000 1.013 70 A HN 0.879 nan 8.150 nan 0.000 0.493 71 G N 0.692 109.415 108.800 -0.128 0.000 2.187 71 G HA2 -0.235 3.726 3.960 0.001 0.000 0.261 71 G HA3 -0.235 3.726 3.960 0.001 0.000 0.261 71 G C 0.980 175.807 174.900 -0.121 0.000 1.000 71 G CA 0.904 45.949 45.100 -0.092 0.000 0.718 71 G HN 1.683 nan 8.290 nan 0.000 0.519 72 V N -1.046 118.710 119.914 -0.263 0.000 2.469 72 V HA -0.026 4.095 4.120 0.001 0.000 0.251 72 V C 1.988 177.923 176.094 -0.264 0.000 1.064 72 V CA 2.726 64.804 62.300 -0.370 0.000 1.066 72 V CB -0.336 31.145 31.823 -0.570 0.000 0.667 72 V HN 0.477 nan 8.190 nan 0.000 0.461 73 F N -0.717 119.336 119.950 0.171 0.000 2.654 73 F HA 0.344 4.871 4.527 0.001 0.000 0.303 73 F C 1.543 177.411 175.800 0.114 0.000 1.099 73 F CA -0.596 57.499 58.000 0.160 0.000 1.270 73 F CB -0.361 38.731 39.000 0.153 0.000 1.024 73 F HN 0.127 nan 8.300 nan 0.000 0.548 74 D N 0.855 121.370 120.400 0.191 0.000 2.221 74 D HA -0.137 4.504 4.640 0.001 0.000 0.204 74 D C 1.697 178.074 176.300 0.128 0.000 0.982 74 D CA 1.316 55.398 54.000 0.137 0.000 0.857 74 D CB 0.034 40.876 40.800 0.069 0.000 0.934 74 D HN 0.133 nan 8.370 nan 0.000 0.475 75 K N -0.327 120.154 120.400 0.134 0.000 2.417 75 K HA 0.230 4.550 4.320 0.001 0.000 0.196 75 K C 0.294 176.964 176.600 0.115 0.000 1.023 75 K CA 0.009 56.362 56.287 0.110 0.000 1.122 75 K CB 0.385 32.944 32.500 0.098 0.000 0.850 75 K HN 0.087 nan 8.250 nan 0.000 0.521 76 L N 1.834 123.142 121.223 0.143 0.000 2.598 76 L HA 0.154 4.495 4.340 0.001 0.000 0.241 76 L C 0.738 177.654 176.870 0.077 0.000 1.244 76 L CA -0.226 54.678 54.840 0.107 0.000 1.198 76 L CB -0.098 42.031 42.059 0.116 0.000 1.448 76 L HN 0.162 nan 8.230 nan 0.000 0.406 77 T N -3.835 110.760 114.554 0.068 0.000 3.148 77 T HA -0.011 4.339 4.350 0.001 0.000 0.253 77 T C 1.207 175.933 174.700 0.043 0.000 1.134 77 T CA 0.397 62.534 62.100 0.061 0.000 1.051 77 T CB 0.129 69.034 68.868 0.061 0.000 0.959 77 T HN 0.467 nan 8.240 nan 0.000 0.525 78 Q N -0.137 119.682 119.800 0.032 0.000 2.247 78 Q HA 0.361 4.701 4.340 0.001 0.000 0.211 78 Q C -0.226 175.778 176.000 0.006 0.000 0.861 78 Q CA -0.460 55.355 55.803 0.020 0.000 0.949 78 Q CB 0.371 29.119 28.738 0.016 0.000 1.115 78 Q HN 0.365 nan 8.270 nan 0.000 0.507 79 L N 2.094 123.316 121.223 -0.003 0.000 2.534 79 L HA -0.023 4.318 4.340 0.001 0.000 0.271 79 L C 1.277 178.137 176.870 -0.017 0.000 1.178 79 L CA 0.971 55.792 54.840 -0.031 0.000 0.907 79 L CB 0.850 42.865 42.059 -0.072 0.000 1.164 79 L HN 0.141 nan 8.230 nan 0.000 0.482 80 T N 1.013 115.564 114.554 -0.004 0.000 3.039 80 T HA 0.157 4.507 4.350 0.001 0.000 0.250 80 T C 0.588 175.318 174.700 0.051 0.000 1.052 80 T CA 0.185 62.302 62.100 0.028 0.000 1.125 80 T CB 0.027 68.920 68.868 0.042 0.000 0.908 80 T HN 0.602 nan 8.240 nan 0.000 0.473 81 Q N 0.681 120.505 119.800 0.039 0.000 2.304 81 Q HA 0.669 5.010 4.340 0.001 0.000 0.270 81 Q C -2.085 173.959 176.000 0.074 0.000 1.035 81 Q CA -0.830 55.045 55.803 0.119 0.000 0.781 81 Q CB 2.736 31.572 28.738 0.164 0.000 1.261 81 Q HN 0.305 nan 8.270 nan 0.000 0.444 82 L N 2.079 123.347 121.223 0.076 0.000 2.381 82 L HA 0.568 4.908 4.340 0.001 0.000 0.274 82 L C -0.959 176.038 176.870 0.212 0.000 0.988 82 L CA -0.160 54.674 54.840 -0.010 0.000 0.824 82 L CB 2.124 43.998 42.059 -0.308 0.000 1.263 82 L HN 0.625 nan 8.230 nan 0.000 0.410 83 S N 5.129 120.948 115.700 0.197 0.000 2.433 83 S HA 0.611 5.082 4.470 0.001 0.000 0.310 83 S C 0.040 174.753 174.600 0.189 0.000 1.097 83 S CA -0.643 57.714 58.200 0.262 0.000 1.103 83 S CB 0.925 64.131 63.200 0.010 0.000 0.992 83 S HN 0.736 nan 8.310 nan 0.000 0.469 84 L N 2.795 124.164 121.223 0.243 0.000 3.184 84 L HA 0.266 4.607 4.340 0.001 0.000 0.283 84 L C 0.641 177.653 176.870 0.238 0.000 1.218 84 L CA -0.478 54.510 54.840 0.246 0.000 1.028 84 L CB -0.056 42.185 42.059 0.303 0.000 1.400 84 L HN 0.749 nan 8.230 nan 0.000 0.591 85 N N -0.291 118.548 118.700 0.231 0.000 2.399 85 N HA -0.029 4.712 4.740 0.001 0.000 0.250 85 N C -0.482 175.100 175.510 0.120 0.000 1.272 85 N CA -0.043 53.120 53.050 0.188 0.000 0.928 85 N CB 0.625 39.227 38.487 0.191 0.000 1.158 85 N HN 0.011 nan 8.380 nan 0.000 0.463 86 D N -1.269 119.175 120.400 0.074 0.000 2.716 86 D HA -0.154 4.487 4.640 0.001 0.000 0.239 86 D C -0.955 175.368 176.300 0.039 0.000 1.125 86 D CA 0.857 54.894 54.000 0.061 0.000 0.681 86 D CB -1.384 39.479 40.800 0.105 0.000 1.070 86 D HN 0.672 nan 8.370 nan 0.000 0.432 87 N N -0.702 117.995 118.700 -0.005 0.000 3.294 87 N HA 0.417 5.157 4.740 0.001 0.000 0.355 87 N C -0.236 175.220 175.510 -0.089 0.000 1.497 87 N CA -0.781 52.258 53.050 -0.018 0.000 0.707 87 N CB 0.792 39.286 38.487 0.012 0.000 1.732 87 N HN -0.132 nan 8.380 nan 0.000 0.640 88 Q N 0.762 120.506 119.800 -0.093 0.000 2.206 88 Q HA 0.345 4.685 4.340 0.001 0.000 0.265 88 Q C -0.959 174.933 176.000 -0.180 0.000 0.866 88 Q CA -0.097 55.632 55.803 -0.123 0.000 1.073 88 Q CB 0.050 28.750 28.738 -0.064 0.000 1.165 88 Q HN 0.429 nan 8.270 nan 0.000 0.465 89 L N 0.668 121.708 121.223 -0.305 0.000 2.349 89 L HA 0.188 4.528 4.340 0.001 0.000 0.275 89 L C 1.432 177.982 176.870 -0.534 0.000 1.115 89 L CA -0.039 54.589 54.840 -0.353 0.000 0.820 89 L CB 0.752 42.617 42.059 -0.323 0.000 1.135 89 L HN -0.131 nan 8.230 nan 0.000 0.445 90 K N 0.946 121.249 120.400 -0.161 0.000 2.365 90 K HA 0.196 4.517 4.320 0.001 0.000 0.195 90 K C 0.258 177.073 176.600 0.358 0.000 1.079 90 K CA 0.349 56.653 56.287 0.028 0.000 0.979 90 K CB 0.917 33.443 32.500 0.042 0.000 0.929 90 K HN 0.757 nan 8.250 nan 0.000 0.523 91 S N -0.235 115.720 115.700 0.424 0.000 2.643 91 S HA 0.508 4.978 4.470 0.001 0.000 0.270 91 S C -1.074 173.794 174.600 0.446 0.000 1.166 91 S CA -1.008 57.494 58.200 0.504 0.000 0.815 91 S CB 1.384 64.730 63.200 0.244 0.000 1.139 91 S HN -0.102 nan 8.310 nan 0.000 0.472 92 I N 1.859 122.572 120.570 0.237 0.000 2.354 92 I HA 0.492 4.662 4.170 0.001 0.000 0.292 92 I C -2.506 173.616 176.117 0.008 0.000 0.989 92 I CA -2.364 58.988 61.300 0.086 0.000 1.188 92 I CB 0.880 38.807 38.000 -0.122 0.000 1.342 92 I HN 0.486 nan 8.210 nan 0.000 0.457 93 P HA 0.070 nan 4.420 nan 0.000 0.265 93 P C 0.004 177.056 177.300 -0.414 0.000 1.193 93 P CA -0.245 62.752 63.100 -0.172 0.000 0.765 93 P CB 0.433 32.035 31.700 -0.164 0.000 0.823 94 R N 2.670 122.928 120.500 -0.405 0.000 2.480 94 R HA 0.203 4.543 4.340 0.001 0.000 0.303 94 R C 1.196 176.966 176.300 -0.884 0.000 0.985 94 R CA 1.364 57.041 56.100 -0.704 0.000 1.051 94 R CB -0.937 29.188 30.300 -0.291 0.000 0.935 94 R HN 0.854 nan 8.270 nan 0.000 0.410 95 G N 2.353 110.163 108.800 -1.650 0.000 2.176 95 G HA2 -0.362 3.599 3.960 0.001 0.000 0.253 95 G HA3 -0.362 3.599 3.960 0.001 0.000 0.253 95 G C 0.735 175.346 174.900 -0.482 0.000 0.979 95 G CA 0.339 44.963 45.100 -0.793 0.000 0.641 95 G HN 0.789 nan 8.290 nan 0.000 0.530 96 A N -0.477 121.953 122.820 -0.650 0.000 2.070 96 A HA 0.412 4.732 4.320 0.001 0.000 0.220 96 A C 1.695 179.325 177.584 0.078 0.000 1.159 96 A CA 2.005 53.879 52.037 -0.272 0.000 0.656 96 A CB -0.376 18.416 19.000 -0.348 0.000 0.800 96 A HN 0.670 nan 8.150 nan 0.000 0.453 97 F N -0.186 119.808 119.950 0.074 0.000 2.695 97 F HA 0.157 4.685 4.527 0.002 0.000 0.303 97 F C 1.144 177.014 175.800 0.117 0.000 1.091 97 F CA -0.791 57.168 58.000 -0.069 0.000 1.300 97 F CB -0.291 38.270 39.000 -0.732 0.000 1.071 97 F HN 0.143 nan 8.300 nan 0.000 0.578 98 D N 0.285 120.893 120.400 0.346 0.000 2.144 98 D HA -0.140 4.501 4.640 0.001 0.000 0.199 98 D C 1.444 177.887 176.300 0.238 0.000 0.984 98 D CA 1.126 55.317 54.000 0.318 0.000 0.834 98 D CB -0.213 40.726 40.800 0.231 0.000 0.955 98 D HN 0.144 nan 8.370 nan 0.000 0.465 99 N N -0.010 118.809 118.700 0.199 0.000 2.461 99 N HA 0.042 4.783 4.740 0.001 0.000 0.188 99 N C 0.249 175.849 175.510 0.150 0.000 1.134 99 N CA 0.060 53.205 53.050 0.159 0.000 0.878 99 N CB 0.120 38.688 38.487 0.136 0.000 0.972 99 N HN 0.231 nan 8.380 nan 0.000 0.456 100 L N 1.576 122.901 121.223 0.169 0.000 2.536 100 L HA 0.165 4.505 4.340 0.001 0.000 0.242 100 L C 1.120 178.057 176.870 0.111 0.000 1.280 100 L CA -0.196 54.711 54.840 0.113 0.000 1.221 100 L CB -0.072 42.023 42.059 0.060 0.000 1.449 100 L HN 0.112 nan 8.230 nan 0.000 0.405 101 K N -2.157 118.305 120.400 0.102 0.000 2.486 101 K HA 0.044 4.365 4.320 0.001 0.000 0.194 101 K C 1.265 177.908 176.600 0.071 0.000 1.033 101 K CA 0.456 56.801 56.287 0.097 0.000 1.004 101 K CB 0.117 32.668 32.500 0.085 0.000 0.798 101 K HN 0.172 nan 8.250 nan 0.000 0.495 102 S N 0.554 116.287 115.700 0.055 0.000 2.539 102 S HA 0.139 4.609 4.470 0.001 0.000 0.221 102 S C 0.012 174.633 174.600 0.035 0.000 0.987 102 S CA -0.625 57.599 58.200 0.040 0.000 0.929 102 S CB 0.036 63.254 63.200 0.031 0.000 0.832 102 S HN 0.186 nan 8.310 nan 0.000 0.492 103 L N 3.654 124.897 121.223 0.034 0.000 2.601 103 L HA 0.047 4.387 4.340 0.001 0.000 0.277 103 L C 1.366 178.248 176.870 0.020 0.000 1.219 103 L CA 1.069 55.919 54.840 0.017 0.000 0.915 103 L CB 0.492 42.560 42.059 0.015 0.000 1.160 103 L HN 0.284 nan 8.230 nan 0.000 0.494 104 T N 0.327 114.893 114.554 0.020 0.000 2.964 104 T HA 0.266 4.617 4.350 0.001 0.000 0.249 104 T C 0.431 174.964 174.700 -0.278 0.000 1.000 104 T CA -0.010 62.059 62.100 -0.051 0.000 0.992 104 T CB -0.054 68.846 68.868 0.054 0.000 1.087 104 T HN 0.593 nan 8.240 nan 0.000 0.489 105 H N -0.055 118.925 119.070 -0.151 0.000 2.966 105 H HA 0.601 5.158 4.556 0.001 0.000 0.347 105 H C -1.641 173.462 175.328 -0.376 0.000 1.048 105 H CA -0.717 55.098 56.048 -0.388 0.000 1.295 105 H CB 2.437 31.758 29.762 -0.734 0.000 1.744 105 H HN 0.201 nan 8.280 nan 0.000 0.513 106 I N 2.559 122.949 120.570 -0.299 0.000 2.582 106 I HA 0.249 4.419 4.170 0.001 0.000 0.292 106 I C -1.149 174.799 176.117 -0.281 0.000 1.066 106 I CA -0.742 60.432 61.300 -0.210 0.000 1.053 106 I CB 2.165 40.019 38.000 -0.243 0.000 1.241 106 I HN 0.509 nan 8.210 nan 0.000 0.421 107 W N 8.032 129.384 121.300 0.087 0.000 2.391 107 W HA 0.376 5.036 4.660 -0.000 0.000 0.311 107 W C -0.121 176.472 176.519 0.123 0.000 1.087 107 W CA -0.468 56.947 57.345 0.116 0.000 1.209 107 W CB 1.616 31.138 29.460 0.102 0.000 1.273 107 W HN 0.499 nan 8.180 nan 0.000 0.482 108 L N 3.729 125.142 121.223 0.316 0.000 2.749 108 L HA 0.094 4.435 4.340 0.001 0.000 0.242 108 L C 1.169 178.314 176.870 0.458 0.000 1.103 108 L CA 0.021 55.101 54.840 0.401 0.000 0.906 108 L CB 0.016 42.245 42.059 0.284 0.000 1.228 108 L HN 0.295 nan 8.230 nan 0.000 0.517 109 L N -1.602 119.780 121.223 0.266 0.000 2.468 109 L HA 0.270 4.610 4.340 0.001 0.000 0.253 109 L C 0.095 177.007 176.870 0.069 0.000 1.237 109 L CA -0.561 54.371 54.840 0.153 0.000 0.823 109 L CB -0.003 42.028 42.059 -0.046 0.000 1.124 109 L HN 0.171 nan 8.230 nan 0.000 0.504 110 N N 0.392 119.098 118.700 0.010 0.000 2.714 110 N HA -0.245 4.496 4.740 0.001 0.000 0.252 110 N C -1.312 174.150 175.510 -0.080 0.000 1.014 110 N CA 1.097 54.138 53.050 -0.014 0.000 0.735 110 N CB -1.832 36.668 38.487 0.022 0.000 0.924 110 N HN 0.846 nan 8.380 nan 0.000 0.540 111 N N -0.143 118.430 118.700 -0.211 0.000 2.269 111 N HA 0.372 5.113 4.740 0.001 0.000 0.304 111 N C -2.485 172.702 175.510 -0.539 0.000 1.072 111 N CA -1.483 51.249 53.050 -0.530 0.000 0.802 111 N CB 1.862 39.661 38.487 -1.145 0.000 1.348 111 N HN -0.096 nan 8.380 nan 0.000 0.484 112 P HA 0.002 nan 4.420 nan 0.000 0.231 112 P C -0.870 176.313 177.300 -0.195 0.000 1.756 112 P CA -0.150 62.811 63.100 -0.231 0.000 0.990 112 P CB -0.582 31.036 31.700 -0.138 0.000 1.973 113 W N 1.247 122.572 121.300 0.042 0.000 2.314 113 W HA -0.015 4.646 4.660 0.002 0.000 0.339 113 W C 1.004 177.545 176.519 0.036 0.000 1.293 113 W CA -0.221 57.150 57.345 0.044 0.000 1.288 113 W CB 0.207 29.695 29.460 0.048 0.000 1.186 113 W HN 0.225 nan 8.180 nan 0.000 0.566 114 D N 3.660 124.230 120.400 0.284 0.000 2.473 114 D HA 0.178 4.819 4.640 0.001 0.000 0.226 114 D C 0.164 176.555 176.300 0.151 0.000 1.089 114 D CA -0.497 53.600 54.000 0.162 0.000 0.883 114 D CB 0.384 41.249 40.800 0.108 0.000 1.029 114 D HN 0.364 nan 8.370 nan 0.000 0.517 115 c N 2.887 121.566 118.600 0.132 0.000 2.500 115 c HA 0.195 4.765 4.570 0.001 0.000 0.273 115 c C 2.450 176.582 174.090 0.069 0.000 1.428 115 c CA 0.524 56.913 56.329 0.099 0.000 1.766 115 c CB -1.182 41.381 42.510 0.088 0.000 1.817 115 c HN 0.761 nan 8.230 nan 0.000 0.543 116 A N -0.701 122.158 122.820 0.065 0.000 1.969 116 A HA -0.081 4.240 4.320 0.001 0.000 0.218 116 A C 1.293 178.906 177.584 0.047 0.000 1.169 116 A CA 1.194 53.260 52.037 0.049 0.000 0.635 116 A CB -0.545 18.480 19.000 0.043 0.000 0.810 116 A HN 0.662 nan 8.150 nan 0.000 0.445 117 c N -0.423 118.212 118.600 0.058 0.000 2.405 117 c HA 0.559 5.130 4.570 0.001 0.000 0.365 117 c C 1.947 176.071 174.090 0.056 0.000 1.233 117 c CA 0.078 56.440 56.329 0.054 0.000 2.230 117 c CB 0.676 43.222 42.510 0.059 0.000 2.443 117 c HN 0.491 nan 8.230 nan 0.000 0.556 118 S N 2.379 118.107 115.700 0.047 0.000 2.447 118 S HA -0.100 4.370 4.470 0.001 0.000 0.233 118 S C 1.201 175.834 174.600 0.054 0.000 1.006 118 S CA 1.196 59.423 58.200 0.045 0.000 0.957 118 S CB -0.261 62.960 63.200 0.035 0.000 0.773 118 S HN 0.857 nan 8.310 nan 0.000 0.507 119 D N 1.474 121.910 120.400 0.060 0.000 2.263 119 D HA -0.033 4.607 4.640 0.001 0.000 0.208 119 D C 1.560 177.916 176.300 0.092 0.000 0.971 119 D CA 0.421 54.463 54.000 0.070 0.000 0.867 119 D CB -0.272 40.570 40.800 0.070 0.000 0.929 119 D HN 0.321 nan 8.370 nan 0.000 0.492 120 I N 0.633 121.257 120.570 0.090 0.000 2.756 120 I HA -0.157 4.013 4.170 0.001 0.000 0.262 120 I C 1.945 178.084 176.117 0.038 0.000 1.225 120 I CA 0.584 61.928 61.300 0.073 0.000 1.472 120 I CB -0.002 38.047 38.000 0.080 0.000 1.094 120 I HN -0.053 nan 8.210 nan 0.000 0.454 121 L N -1.112 120.147 121.223 0.060 0.000 2.141 121 L HA -0.229 4.111 4.340 0.001 0.000 0.209 121 L C 2.413 179.327 176.870 0.074 0.000 1.094 121 L CA 1.351 56.223 54.840 0.054 0.000 0.763 121 L CB -0.955 41.140 42.059 0.058 0.000 0.908 121 L HN 0.333 nan 8.230 nan 0.000 0.437 122 Y N 0.637 120.938 120.300 0.001 0.000 2.145 122 Y HA -0.289 4.262 4.550 0.000 0.000 0.286 122 Y C 2.361 178.286 175.900 0.042 0.000 1.145 122 Y CA 1.580 59.687 58.100 0.012 0.000 1.148 122 Y CB -0.276 38.157 38.460 -0.043 0.000 0.981 122 Y HN 0.008 nan 8.280 nan 0.000 0.507 123 L N -0.164 120.943 121.223 -0.194 0.000 2.012 123 L HA -0.185 4.156 4.340 0.001 0.000 0.210 123 L C 2.806 179.593 176.870 -0.138 0.000 1.073 123 L CA 2.281 56.965 54.840 -0.260 0.000 0.748 123 L CB -1.415 40.455 42.059 -0.316 0.000 0.891 123 L HN 0.408 nan 8.230 nan 0.000 0.431 124 S N -0.791 114.845 115.700 -0.107 0.000 2.374 124 S HA -0.291 4.180 4.470 0.001 0.000 0.227 124 S C 2.342 176.913 174.600 -0.049 0.000 1.037 124 S CA 1.786 59.944 58.200 -0.070 0.000 1.024 124 S CB -0.364 62.811 63.200 -0.042 0.000 0.861 124 S HN 0.551 nan 8.310 nan 0.000 0.456 125 R N -1.331 119.142 120.500 -0.044 0.000 2.073 125 R HA -0.083 4.258 4.340 0.001 0.000 0.229 125 R C 2.238 178.521 176.300 -0.030 0.000 1.120 125 R CA 1.496 57.577 56.100 -0.032 0.000 0.967 125 R CB -0.638 29.664 30.300 0.003 0.000 0.862 125 R HN 0.633 nan 8.270 nan 0.000 0.436 126 W N 1.397 122.550 121.300 -0.246 0.000 2.335 126 W HA -0.168 4.493 4.660 0.002 0.000 0.311 126 W C 1.660 178.199 176.519 0.033 0.000 1.213 126 W CA 1.712 58.961 57.345 -0.161 0.000 1.274 126 W CB -0.214 28.931 29.460 -0.525 0.000 1.148 126 W HN 0.023 nan 8.180 nan 0.000 0.498 127 I N 0.046 120.697 120.570 0.136 0.000 2.127 127 I HA -0.390 3.781 4.170 0.001 0.000 0.241 127 I C 2.501 178.515 176.117 -0.171 0.000 1.075 127 I CA 1.807 63.090 61.300 -0.028 0.000 1.334 127 I CB -1.205 36.807 38.000 0.019 0.000 1.040 127 I HN -0.129 nan 8.210 nan 0.000 0.405 128 S N 0.105 115.726 115.700 -0.132 0.000 2.392 128 S HA -0.282 4.188 4.470 0.001 0.000 0.232 128 S C 1.854 176.317 174.600 -0.227 0.000 1.041 128 S CA 1.508 59.617 58.200 -0.152 0.000 1.026 128 S CB -0.344 62.790 63.200 -0.109 0.000 0.845 128 S HN 0.511 nan 8.310 nan 0.000 0.465 129 Q N -0.583 119.038 119.800 -0.299 0.000 2.425 129 Q HA 0.068 4.409 4.340 0.001 0.000 0.204 129 Q C -0.307 175.181 176.000 -0.853 0.000 0.933 129 Q CA 0.514 56.034 55.803 -0.471 0.000 0.939 129 Q CB 0.279 28.761 28.738 -0.426 0.000 1.044 129 Q HN 0.627 nan 8.270 nan 0.000 0.513 130 H N -0.902 117.822 119.070 -0.576 0.000 2.511 130 H HA 0.125 4.681 4.556 0.001 0.000 0.228 130 H C -1.885 173.169 175.328 -0.457 0.000 1.424 130 H CA -1.503 54.168 56.048 -0.629 0.000 1.321 130 H CB 0.666 29.718 29.762 -1.183 0.000 1.720 130 H HN 0.085 nan 8.280 nan 0.000 0.512 131 P HA -0.034 nan 4.420 nan 0.000 0.226 131 P C 1.372 178.529 177.300 -0.238 0.000 1.153 131 P CA 0.919 63.878 63.100 -0.234 0.000 0.777 131 P CB 0.386 31.965 31.700 -0.202 0.000 0.794 132 G N -0.743 107.922 108.800 -0.225 0.000 3.337 132 G HA2 0.190 4.151 3.960 0.001 0.000 0.246 132 G HA3 0.190 4.151 3.960 0.001 0.000 0.246 132 G C 1.111 175.882 174.900 -0.215 0.000 1.131 132 G CA -0.087 44.878 45.100 -0.225 0.000 0.773 132 G HN 0.201 nan 8.290 nan 0.000 0.544 133 L N -0.055 121.050 121.223 -0.196 0.000 2.609 133 L HA 0.268 4.609 4.340 0.001 0.000 0.230 133 L C 0.214 177.053 176.870 -0.051 0.000 1.087 133 L CA 0.113 54.902 54.840 -0.085 0.000 0.874 133 L CB 0.577 42.605 42.059 -0.051 0.000 1.114 133 L HN -0.107 nan 8.230 nan 0.000 0.488 134 V N 0.521 120.306 119.914 -0.215 0.000 2.439 134 V HA 0.338 4.458 4.120 0.001 0.000 0.282 134 V C -0.609 175.230 176.094 -0.426 0.000 1.039 134 V CA -0.272 61.922 62.300 -0.178 0.000 0.913 134 V CB 1.418 33.180 31.823 -0.101 0.000 0.983 134 V HN -0.084 nan 8.190 nan 0.000 0.460 135 F N 2.048 121.733 119.950 -0.442 0.000 2.532 135 F HA 0.769 5.296 4.527 0.000 0.000 0.321 135 F C 0.865 176.563 175.800 -0.169 0.000 1.089 135 F CA -0.376 57.401 58.000 -0.372 0.000 0.926 135 F CB 1.979 40.623 39.000 -0.593 0.000 1.168 135 F HN 0.616 nan 8.300 nan 0.000 0.459 136 G N 0.478 109.371 108.800 0.154 0.000 2.574 136 G HA2 0.086 4.047 3.960 0.001 0.000 0.248 136 G HA3 0.086 4.047 3.960 0.001 0.000 0.248 136 G C -0.065 175.102 174.900 0.444 0.000 1.422 136 G CA -0.105 45.122 45.100 0.212 0.000 1.051 136 G HN 0.542 nan 8.290 nan 0.000 0.560 137 Y N -0.527 119.932 120.300 0.267 0.000 2.571 137 Y HA 0.216 4.766 4.550 0.001 0.000 0.294 137 Y C 1.770 177.781 175.900 0.185 0.000 1.141 137 Y CA 0.305 58.529 58.100 0.207 0.000 1.308 137 Y CB -0.266 38.266 38.460 0.120 0.000 1.002 137 Y HN 0.086 nan 8.280 nan 0.000 0.551 138 L N -2.014 119.427 121.223 0.364 0.000 2.960 138 L HA 0.216 4.557 4.340 0.001 0.000 0.214 138 L C 0.743 177.803 176.870 0.317 0.000 1.481 138 L CA -0.497 54.500 54.840 0.262 0.000 2.561 138 L CB -0.120 42.045 42.059 0.176 0.000 2.413 138 L HN -0.216 nan 8.230 nan 0.000 0.875 139 N N 0.112 118.954 118.700 0.238 0.000 2.717 139 N HA 0.289 5.029 4.740 0.001 0.000 0.314 139 N C -0.817 174.744 175.510 0.084 0.000 1.324 139 N CA -0.591 52.615 53.050 0.260 0.000 0.902 139 N CB 0.496 39.069 38.487 0.144 0.000 1.126 139 N HN -0.023 nan 8.380 nan 0.000 0.579 140 L N 1.597 122.664 121.223 -0.261 0.000 2.601 140 L HA -0.008 4.333 4.340 0.001 0.000 0.277 140 L C -0.447 176.163 176.870 -0.434 0.000 1.219 140 L CA 1.024 55.347 54.840 -0.861 0.000 0.915 140 L CB -0.547 41.056 42.059 -0.759 0.000 1.160 140 L HN 0.446 nan 8.230 nan 0.000 0.494 141 D N 6.388 126.534 120.400 -0.424 0.000 2.362 141 D HA 0.249 4.889 4.640 0.001 0.000 0.232 141 D C -2.200 173.990 176.300 -0.183 0.000 1.329 141 D CA -0.952 52.918 54.000 -0.216 0.000 0.944 141 D CB 1.400 42.139 40.800 -0.101 0.000 1.471 141 D HN 0.270 nan 8.370 nan 0.000 0.533 142 P HA -0.011 nan 4.420 nan 0.000 0.225 142 P C 0.344 177.592 177.300 -0.087 0.000 1.148 142 P CA 0.626 63.642 63.100 -0.140 0.000 0.779 142 P CB 0.550 32.160 31.700 -0.151 0.000 0.780 143 D N -0.658 119.700 120.400 -0.071 0.000 2.339 143 D HA -0.011 4.630 4.640 0.001 0.000 0.217 143 D C 1.770 178.064 176.300 -0.011 0.000 1.050 143 D CA 0.524 54.502 54.000 -0.038 0.000 0.856 143 D CB -0.042 40.740 40.800 -0.031 0.000 0.922 143 D HN 0.274 nan 8.370 nan 0.000 0.518 144 S N -0.201 115.490 115.700 -0.014 0.000 2.489 144 S HA 0.101 4.572 4.470 0.001 0.000 0.228 144 S C 1.260 175.901 174.600 0.068 0.000 0.995 144 S CA -0.232 57.977 58.200 0.015 0.000 0.934 144 S CB 0.099 63.301 63.200 0.003 0.000 0.771 144 S HN 0.151 nan 8.310 nan 0.000 0.522 145 A N 2.320 125.177 122.820 0.061 0.000 2.350 145 A HA 0.585 4.906 4.320 0.001 0.000 0.293 145 A C 0.252 177.906 177.584 0.116 0.000 1.231 145 A CA -0.649 51.459 52.037 0.118 0.000 0.883 145 A CB 0.155 19.087 19.000 -0.114 0.000 1.133 145 A HN 0.467 nan 8.150 nan 0.000 0.533 146 R N 1.783 122.448 120.500 0.275 0.000 2.599 146 R HA 0.371 4.711 4.340 0.001 0.000 0.295 146 R C -1.030 175.440 176.300 0.283 0.000 0.963 146 R CA -0.612 55.610 56.100 0.204 0.000 0.883 146 R CB 1.678 32.060 30.300 0.136 0.000 1.171 146 R HN 0.744 nan 8.270 nan 0.000 0.450 147 c N 2.496 121.210 118.600 0.191 0.000 2.634 147 c HA 0.043 4.613 4.570 0.001 0.000 0.418 147 c C 1.350 175.521 174.090 0.135 0.000 1.373 147 c CA -0.444 55.995 56.329 0.183 0.000 1.756 147 c CB -0.457 42.123 42.510 0.116 0.000 2.589 147 c HN 0.838 nan 8.230 nan 0.000 0.602 148 S N 2.893 118.665 115.700 0.120 0.000 2.563 148 S HA 0.448 4.918 4.470 0.001 0.000 0.284 148 S C 1.148 175.781 174.600 0.055 0.000 1.331 148 S CA 0.172 58.410 58.200 0.063 0.000 1.047 148 S CB 0.461 63.681 63.200 0.033 0.000 0.859 148 S HN 1.999 nan 8.310 nan 0.000 0.514 149 G N 2.167 110.991 108.800 0.040 0.000 5.045 149 G HA2 -0.413 3.548 3.960 0.001 0.000 0.229 149 G HA3 -0.413 3.548 3.960 0.001 0.000 0.229 149 G C 1.171 176.092 174.900 0.036 0.000 1.440 149 G CA 1.161 46.282 45.100 0.034 0.000 0.936 149 G HN 1.860 nan 8.290 nan 0.000 0.690 150 T N -0.835 113.744 114.554 0.042 0.000 3.055 150 T HA 0.144 4.495 4.350 0.001 0.000 0.265 150 T C 1.260 175.984 174.700 0.041 0.000 1.111 150 T CA 1.436 63.559 62.100 0.038 0.000 1.118 150 T CB -0.252 68.639 68.868 0.038 0.000 0.909 150 T HN 1.377 nan 8.240 nan 0.000 0.501 151 N N 2.119 120.850 118.700 0.051 0.000 2.693 151 N HA -0.186 4.555 4.740 0.001 0.000 0.249 151 N C -0.384 175.155 175.510 0.049 0.000 1.119 151 N CA 1.016 54.099 53.050 0.054 0.000 0.717 151 N CB -1.194 37.321 38.487 0.045 0.000 1.071 151 N HN 0.855 nan 8.380 nan 0.000 0.555 152 T N -1.767 112.816 114.554 0.048 0.000 2.899 152 T HA 0.535 4.885 4.350 0.001 0.000 0.284 152 T C -2.660 172.064 174.700 0.040 0.000 1.004 152 T CA -1.498 60.624 62.100 0.036 0.000 1.043 152 T CB 1.839 70.723 68.868 0.027 0.000 1.013 152 T HN -0.075 nan 8.240 nan 0.000 0.518 153 P HA 0.185 nan 4.420 nan 0.000 0.271 153 P C 1.119 178.419 177.300 -0.001 0.000 1.220 153 P CA -0.391 62.715 63.100 0.010 0.000 0.768 153 P CB 0.541 32.235 31.700 -0.010 0.000 0.848 154 V N 4.786 124.690 119.914 -0.016 0.000 2.380 154 V HA -0.287 3.834 4.120 0.001 0.000 0.251 154 V C 2.330 178.388 176.094 -0.060 0.000 1.063 154 V CA 2.236 64.503 62.300 -0.055 0.000 1.055 154 V CB -1.028 30.682 31.823 -0.188 0.000 0.657 154 V HN 0.678 nan 8.190 nan 0.000 0.455 155 R N 0.783 121.245 120.500 -0.063 0.000 2.328 155 R HA 0.036 4.376 4.340 0.001 0.000 0.207 155 R C 1.826 178.099 176.300 -0.045 0.000 1.056 155 R CA 1.342 57.406 56.100 -0.060 0.000 1.016 155 R CB -0.354 29.905 30.300 -0.068 0.000 0.872 155 R HN 0.440 nan 8.270 nan 0.000 0.471 156 A N 1.368 124.169 122.820 -0.032 0.000 2.044 156 A HA 0.208 4.528 4.320 0.001 0.000 0.213 156 A C 0.879 178.455 177.584 -0.014 0.000 1.169 156 A CA -0.105 51.918 52.037 -0.023 0.000 0.724 156 A CB 0.298 19.289 19.000 -0.015 0.000 0.840 156 A HN 0.106 nan 8.150 nan 0.000 0.463 157 V N 2.555 122.463 119.914 -0.010 0.000 2.540 157 V HA 0.291 4.412 4.120 0.001 0.000 0.297 157 V C 0.855 176.948 176.094 -0.001 0.000 1.024 157 V CA 0.749 63.050 62.300 0.001 0.000 1.105 157 V CB -0.014 31.815 31.823 0.009 0.000 0.938 157 V HN 0.625 nan 8.190 nan 0.000 0.482 158 T N 0.351 114.907 114.554 0.004 0.000 2.926 158 T HA 0.413 4.763 4.350 0.001 0.000 0.289 158 T C 0.864 175.571 174.700 0.011 0.000 1.054 158 T CA -0.344 61.758 62.100 0.004 0.000 1.015 158 T CB 1.801 70.670 68.868 0.001 0.000 1.167 158 T HN 0.613 nan 8.240 nan 0.000 0.526 159 E N 0.467 120.675 120.200 0.013 0.000 2.171 159 E HA -0.176 4.175 4.350 0.001 0.000 0.197 159 E C 2.115 178.725 176.600 0.016 0.000 0.997 159 E CA 1.672 58.083 56.400 0.017 0.000 0.810 159 E CB -0.635 29.076 29.700 0.017 0.000 0.738 159 E HN 0.773 nan 8.360 nan 0.000 0.467 160 A N 0.191 123.018 122.820 0.012 0.000 2.066 160 A HA -0.084 4.236 4.320 0.001 0.000 0.218 160 A C 2.085 179.677 177.584 0.013 0.000 1.157 160 A CA 1.295 53.339 52.037 0.011 0.000 0.670 160 A CB -0.252 18.753 19.000 0.008 0.000 0.804 160 A HN 0.351 nan 8.150 nan 0.000 0.453 161 S N -0.604 115.105 115.700 0.015 0.000 2.597 161 S HA 0.183 4.654 4.470 0.001 0.000 0.224 161 S C 0.680 175.293 174.600 0.023 0.000 0.955 161 S CA 0.333 58.543 58.200 0.018 0.000 0.933 161 S CB -0.850 62.361 63.200 0.017 0.000 0.788 161 S HN 0.655 nan 8.310 nan 0.000 0.488 162 T N -1.888 112.680 114.554 0.023 0.000 2.940 162 T HA 0.766 5.117 4.350 0.001 0.000 0.288 162 T C -0.492 174.223 174.700 0.025 0.000 1.045 162 T CA -0.766 61.350 62.100 0.028 0.000 1.018 162 T CB 1.860 70.748 68.868 0.032 0.000 1.151 162 T HN 0.016 nan 8.240 nan 0.000 0.529 163 S N 0.822 116.538 115.700 0.027 0.000 2.536 163 S HA 0.575 5.046 4.470 0.001 0.000 0.271 163 S C -2.249 172.365 174.600 0.024 0.000 1.134 163 S CA -1.424 56.789 58.200 0.023 0.000 0.897 163 S CB 2.112 65.325 63.200 0.020 0.000 1.094 163 S HN 0.655 nan 8.310 nan 0.000 0.473 164 P HA 0.008 nan 4.420 nan 0.000 0.229 164 P C 1.022 178.333 177.300 0.018 0.000 1.160 164 P CA 0.619 63.731 63.100 0.020 0.000 0.777 164 P CB -0.170 31.540 31.700 0.016 0.000 0.814 165 S N -0.320 115.390 115.700 0.017 0.000 2.522 165 S HA 0.032 4.503 4.470 0.001 0.000 0.227 165 S C 1.511 176.122 174.600 0.017 0.000 0.986 165 S CA 0.448 58.657 58.200 0.015 0.000 0.929 165 S CB -0.646 62.562 63.200 0.013 0.000 0.769 165 S HN 0.153 nan 8.310 nan 0.000 0.529 166 K N 0.603 121.016 120.400 0.021 0.000 2.410 166 K HA 0.271 4.592 4.320 0.001 0.000 0.200 166 K C -0.087 176.529 176.600 0.028 0.000 1.023 166 K CA -0.136 56.166 56.287 0.024 0.000 1.149 166 K CB -0.042 32.474 32.500 0.028 0.000 0.859 166 K HN 0.424 nan 8.250 nan 0.000 0.514 167 c N 0.000 118.615 118.600 0.026 0.000 2.653 167 c HA 0.000 4.571 4.570 0.001 0.000 0.325 167 c CA 0.000 56.346 56.329 0.027 0.000 1.963 167 c CB 0.000 42.527 42.510 0.028 0.000 2.134 167 c HN 0.000 nan 8.230 nan 0.000 0.568