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 3mcu_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLKGKRIGFG FTGSHCTYEE VXPHLEKLIA EGAEVRPVVS YTXXXXXXXX DATA SEQUENCE XXGAEWIKKI EEITGFKAIN SIVGAEPLGP KIPLDCXVIA PLTGNSXSKF DATA SEQUENCE ANAXTDSPVL XAAKATLRNG KPVVLAVSTN DALGLNGVNL XRLXATKNIY DATA SEQUENCE FVPFGQDAPE KKPNSXVARX ELLEDTVLEA LQGKQLQPVV VEKFRY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.005 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 L N 2.924 124.147 121.223 0.000 0.000 2.848 3 L HA 0.445 4.784 4.340 -0.001 0.000 0.240 3 L C 0.493 177.367 176.870 0.007 0.000 1.232 3 L CA -0.517 54.324 54.840 0.001 0.000 1.031 3 L CB -1.654 40.408 42.059 0.005 0.000 1.338 3 L HN 0.709 nan 8.230 nan 0.000 0.509 4 K N 0.129 120.533 120.400 0.007 0.000 2.349 4 K HA 0.531 4.851 4.320 -0.001 0.000 0.288 4 K C 0.876 177.481 176.600 0.009 0.000 1.058 4 K CA 0.406 56.700 56.287 0.010 0.000 0.953 4 K CB 0.862 33.367 32.500 0.009 0.000 0.997 4 K HN 0.257 nan 8.250 nan 0.000 0.477 5 G N 2.035 110.843 108.800 0.013 0.000 2.195 5 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.246 5 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.246 5 G C -0.380 174.524 174.900 0.007 0.000 0.984 5 G CA -0.253 44.854 45.100 0.012 0.000 0.633 5 G HN 0.556 nan 8.290 nan 0.000 0.525 6 K N 0.528 120.931 120.400 0.004 0.000 2.174 6 K HA 0.440 4.759 4.320 -0.001 0.000 0.275 6 K C 0.327 176.922 176.600 -0.008 0.000 1.015 6 K CA -0.729 55.555 56.287 -0.005 0.000 0.933 6 K CB 1.467 33.962 32.500 -0.008 0.000 1.025 6 K HN 0.373 nan 8.250 nan 0.000 0.463 7 R N 3.511 123.997 120.500 -0.023 0.000 2.198 7 R HA 0.235 4.575 4.340 -0.001 0.000 0.339 7 R C -0.640 175.630 176.300 -0.051 0.000 1.020 7 R CA -0.429 55.643 56.100 -0.047 0.000 0.864 7 R CB 0.350 30.608 30.300 -0.070 0.000 1.105 7 R HN 0.407 nan 8.270 nan 0.000 0.463 8 I N 4.189 124.734 120.570 -0.042 0.000 2.389 8 I HA 0.293 4.463 4.170 -0.001 0.000 0.288 8 I C 0.825 176.926 176.117 -0.028 0.000 0.999 8 I CA -0.623 60.661 61.300 -0.026 0.000 1.129 8 I CB 1.139 39.152 38.000 0.022 0.000 1.288 8 I HN 0.701 nan 8.210 nan 0.000 0.444 9 G N 5.182 113.943 108.800 -0.065 0.000 2.444 9 G HA2 0.456 4.415 3.960 -0.001 0.000 0.268 9 G HA3 0.456 4.415 3.960 -0.001 0.000 0.268 9 G C -1.365 173.495 174.900 -0.067 0.000 1.203 9 G CA -0.147 44.906 45.100 -0.077 0.000 0.835 9 G HN 0.422 nan 8.290 nan 0.000 0.543 10 F N 1.203 121.021 119.950 -0.220 0.000 2.745 10 F HA 0.532 5.059 4.527 -0.001 0.000 0.343 10 F C 0.429 175.916 175.800 -0.523 0.000 1.196 10 F CA -0.595 57.193 58.000 -0.354 0.000 1.021 10 F CB 1.868 40.685 39.000 -0.304 0.000 1.297 10 F HN 0.703 nan 8.300 nan 0.000 0.486 11 G N 4.243 112.687 108.800 -0.594 0.000 2.388 11 G HA2 0.579 4.539 3.960 -0.001 0.000 0.330 11 G HA3 0.579 4.539 3.960 -0.001 0.000 0.330 11 G C -1.699 172.783 174.900 -0.696 0.000 1.142 11 G CA -0.405 44.398 45.100 -0.494 0.000 0.908 11 G HN 0.400 nan 8.290 nan 0.000 0.473 12 F N 0.889 120.727 119.950 -0.186 0.000 2.482 12 F HA 0.623 5.150 4.527 -0.001 0.000 0.331 12 F C 0.761 176.390 175.800 -0.285 0.000 1.115 12 F CA -0.721 57.052 58.000 -0.378 0.000 0.955 12 F CB 2.741 41.394 39.000 -0.578 0.000 1.136 12 F HN 0.554 nan 8.300 nan 0.000 0.452 13 T N -0.608 113.897 114.554 -0.082 0.000 2.906 13 T HA 0.876 5.226 4.350 -0.001 0.000 0.295 13 T C 0.066 174.893 174.700 0.210 0.000 1.075 13 T CA -0.112 61.991 62.100 0.005 0.000 1.005 13 T CB 1.825 70.650 68.868 -0.071 0.000 1.136 13 T HN 1.316 nan 8.240 nan 0.000 0.498 14 G N 1.295 110.196 108.800 0.167 0.000 2.952 14 G HA2 0.043 4.002 3.960 -0.001 0.000 0.226 14 G HA3 0.043 4.002 3.960 -0.001 0.000 0.226 14 G C -0.140 174.785 174.900 0.042 0.000 1.462 14 G CA -0.008 45.181 45.100 0.148 0.000 1.157 14 G HN 1.545 nan 8.290 nan 0.000 0.544 15 S N 0.018 115.644 115.700 -0.125 0.000 2.478 15 S HA 0.616 5.086 4.470 -0.001 0.000 0.312 15 S C 1.246 175.293 174.600 -0.921 0.000 1.094 15 S CA 0.600 58.551 58.200 -0.416 0.000 1.081 15 S CB 0.984 64.035 63.200 -0.248 0.000 1.007 15 S HN 0.652 nan 8.310 nan 0.000 0.475 16 H N 2.095 120.686 119.070 -0.798 0.000 2.297 16 H HA -0.233 4.323 4.556 -0.001 0.000 0.289 16 H C 2.391 176.783 175.328 -1.561 0.000 1.105 16 H CA 2.646 57.762 56.048 -1.553 0.000 1.219 16 H CB -0.866 28.042 29.762 -1.422 0.000 1.351 16 H HN 0.814 nan 8.280 nan 0.000 0.481 17 C N -0.505 118.314 119.300 -0.802 0.000 2.457 17 C HA -0.049 4.411 4.460 -0.001 0.000 0.278 17 C C 2.727 177.472 174.990 -0.409 0.000 1.309 17 C CA 0.582 59.285 59.018 -0.525 0.000 1.735 17 C CB -1.249 26.314 27.740 -0.296 0.000 1.992 17 C HN 0.715 nan 8.230 nan 0.000 0.493 18 T N -2.218 112.064 114.554 -0.454 0.000 3.228 18 T HA -0.074 4.275 4.350 -0.001 0.000 0.261 18 T C 0.711 175.447 174.700 0.059 0.000 1.171 18 T CA 0.772 62.768 62.100 -0.174 0.000 1.056 18 T CB -0.888 67.921 68.868 -0.099 0.000 0.938 18 T HN 0.648 nan 8.240 nan 0.000 0.539 19 Y N 1.310 121.616 120.300 0.009 0.000 2.495 19 Y HA 0.422 4.971 4.550 -0.001 0.000 0.293 19 Y C 1.792 177.759 175.900 0.112 0.000 1.186 19 Y CA -1.672 56.493 58.100 0.109 0.000 1.266 19 Y CB -0.695 37.824 38.460 0.097 0.000 1.101 19 Y HN 0.485 nan 8.280 nan 0.000 0.517 20 E N 0.777 121.090 120.200 0.189 0.000 2.051 20 E HA -0.197 4.152 4.350 -0.001 0.000 0.192 20 E C 1.974 178.668 176.600 0.157 0.000 0.991 20 E CA 1.398 57.881 56.400 0.138 0.000 0.799 20 E CB 0.001 29.747 29.700 0.077 0.000 0.748 20 E HN 0.609 nan 8.360 nan 0.000 0.449 21 E N 1.698 122.007 120.200 0.182 0.000 2.204 21 E HA -0.095 4.255 4.350 -0.001 0.000 0.194 21 E C 1.439 178.202 176.600 0.273 0.000 0.989 21 E CA 0.828 57.342 56.400 0.189 0.000 0.824 21 E CB -0.470 29.349 29.700 0.198 0.000 0.756 21 E HN 0.162 nan 8.360 nan 0.000 0.477 25 H N 0.077 119.138 119.070 -0.016 0.000 2.395 25 H HA 0.161 4.716 4.556 -0.001 0.000 0.299 25 H C 1.813 177.068 175.328 -0.121 0.000 1.070 25 H CA 1.096 57.129 56.048 -0.025 0.000 1.356 25 H CB 0.152 29.945 29.762 0.050 0.000 1.401 25 H HN 0.151 nan 8.280 nan 0.000 0.524 26 L N 0.461 121.598 121.223 -0.144 0.000 2.093 26 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 26 L C 2.603 179.426 176.870 -0.077 0.000 1.085 26 L CA 1.038 55.748 54.840 -0.216 0.000 0.755 26 L CB -0.242 41.669 42.059 -0.246 0.000 0.904 26 L HN 0.154 nan 8.230 nan 0.000 0.435 27 E N 0.625 120.792 120.200 -0.055 0.000 2.038 27 E HA -0.237 4.113 4.350 -0.001 0.000 0.195 27 E C 2.167 178.757 176.600 -0.017 0.000 1.000 27 E CA 1.540 57.921 56.400 -0.032 0.000 0.803 27 E CB 0.080 29.756 29.700 -0.039 0.000 0.750 27 E HN 0.248 nan 8.360 nan 0.000 0.448 28 K N -0.150 120.242 120.400 -0.013 0.000 2.032 28 K HA -0.146 4.174 4.320 -0.001 0.000 0.209 28 K C 2.241 178.856 176.600 0.025 0.000 1.048 28 K CA 1.387 57.680 56.287 0.011 0.000 0.927 28 K CB -0.272 32.246 32.500 0.031 0.000 0.712 28 K HN 0.120 nan 8.250 nan 0.000 0.441 29 L N 0.772 122.015 121.223 0.034 0.000 1.990 29 L HA -0.242 4.097 4.340 -0.001 0.000 0.213 29 L C 2.496 179.382 176.870 0.028 0.000 1.072 29 L CA 1.343 56.206 54.840 0.039 0.000 0.755 29 L CB -0.748 41.341 42.059 0.051 0.000 0.889 29 L HN 0.297 nan 8.230 nan 0.000 0.432 30 I N -2.138 118.444 120.570 0.019 0.000 2.315 30 I HA -0.116 4.054 4.170 -0.001 0.000 0.248 30 I C 2.553 178.682 176.117 0.020 0.000 1.117 30 I CA 1.600 62.916 61.300 0.026 0.000 1.404 30 I CB -0.777 37.239 38.000 0.027 0.000 1.071 30 I HN 0.036 nan 8.210 nan 0.000 0.419 31 A N 0.439 123.267 122.820 0.013 0.000 1.972 31 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 31 A C 2.155 179.747 177.584 0.013 0.000 1.169 31 A CA 1.928 53.971 52.037 0.010 0.000 0.635 31 A CB -0.727 18.276 19.000 0.005 0.000 0.810 31 A HN 0.534 nan 8.150 nan 0.000 0.446 32 E N -1.791 118.419 120.200 0.016 0.000 2.489 32 E HA 0.289 4.639 4.350 -0.001 0.000 0.193 32 E C 1.071 177.681 176.600 0.016 0.000 1.057 32 E CA 0.777 57.187 56.400 0.016 0.000 0.866 32 E CB 0.054 29.765 29.700 0.019 0.000 0.916 32 E HN 0.703 nan 8.360 nan 0.000 0.500 33 G N -1.056 107.756 108.800 0.020 0.000 2.192 33 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.193 33 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.193 33 G C 0.326 175.242 174.900 0.027 0.000 0.999 33 G CA -0.135 44.977 45.100 0.021 0.000 0.659 33 G HN 0.463 nan 8.290 nan 0.000 0.503 34 A N 0.184 123.022 122.820 0.030 0.000 2.316 34 A HA 0.691 5.011 4.320 -0.001 0.000 0.284 34 A C 0.321 177.934 177.584 0.049 0.000 1.115 34 A CA 0.208 52.264 52.037 0.032 0.000 0.812 34 A CB 0.685 19.702 19.000 0.029 0.000 1.064 34 A HN 0.488 nan 8.150 nan 0.000 0.489 35 E N 1.607 121.836 120.200 0.048 0.000 2.229 35 E HA 0.457 4.807 4.350 -0.001 0.000 0.283 35 E C -1.282 175.327 176.600 0.016 0.000 1.030 35 E CA -0.330 56.117 56.400 0.079 0.000 0.836 35 E CB 0.796 30.544 29.700 0.081 0.000 1.068 35 E HN 0.373 nan 8.360 nan 0.000 0.401 36 V N 5.768 125.712 119.914 0.051 0.000 2.459 36 V HA 0.406 4.526 4.120 -0.001 0.000 0.295 36 V C -0.142 175.909 176.094 -0.072 0.000 1.029 36 V CA -0.906 61.401 62.300 0.011 0.000 0.874 36 V CB 1.480 33.335 31.823 0.053 0.000 0.985 36 V HN 0.598 nan 8.190 nan 0.000 0.438 37 R N 5.234 125.652 120.500 -0.136 0.000 2.288 37 R HA 0.438 4.778 4.340 -0.001 0.000 0.326 37 R C -2.806 173.487 176.300 -0.012 0.000 0.959 37 R CA -2.496 53.496 56.100 -0.179 0.000 0.834 37 R CB 1.588 31.726 30.300 -0.270 0.000 1.157 37 R HN 0.423 nan 8.270 nan 0.000 0.470 38 P HA 0.208 nan 4.420 nan 0.000 0.280 38 P C -0.537 176.836 177.300 0.121 0.000 1.244 38 P CA -0.366 62.834 63.100 0.168 0.000 0.784 38 P CB 1.313 33.160 31.700 0.246 0.000 0.913 39 V N 3.957 123.938 119.914 0.112 0.000 2.531 39 V HA 0.397 4.516 4.120 -0.001 0.000 0.301 39 V C 0.375 176.554 176.094 0.141 0.000 1.034 39 V CA -0.853 61.485 62.300 0.063 0.000 0.865 39 V CB 1.955 33.754 31.823 -0.041 0.000 0.995 39 V HN 0.453 nan 8.190 nan 0.000 0.424 40 V N 1.519 121.514 119.914 0.134 0.000 2.628 40 V HA 0.621 4.741 4.120 -0.001 0.000 0.306 40 V C 0.860 176.970 176.094 0.027 0.000 1.045 40 V CA 0.052 62.448 62.300 0.160 0.000 0.905 40 V CB 1.729 33.664 31.823 0.188 0.000 0.997 40 V HN 0.892 nan 8.190 nan 0.000 0.436 41 S N 1.412 117.050 115.700 -0.103 0.000 2.603 41 S HA 0.257 4.727 4.470 -0.001 0.000 0.220 41 S C -0.047 174.312 174.600 -0.401 0.000 0.967 41 S CA 0.198 58.216 58.200 -0.303 0.000 0.920 41 S CB -0.623 62.304 63.200 -0.455 0.000 0.773 41 S HN 0.766 nan 8.310 nan 0.000 0.529 42 Y N 1.046 121.444 120.300 0.164 0.000 2.442 42 Y HA 0.521 5.070 4.550 -0.001 0.000 0.344 42 Y C 0.950 176.919 175.900 0.115 0.000 0.976 42 Y CA -1.785 56.410 58.100 0.158 0.000 1.040 42 Y CB 0.693 39.300 38.460 0.244 0.000 1.228 42 Y HN -0.084 nan 8.280 nan 0.000 0.451 55 A N -0.159 122.645 122.820 -0.028 0.000 2.507 55 A HA 0.441 4.761 4.320 -0.001 0.000 0.281 55 A C 1.152 178.547 177.584 -0.316 0.000 1.154 55 A CA 1.048 52.985 52.037 -0.168 0.000 0.828 55 A CB 0.018 18.564 19.000 -0.758 0.000 1.069 55 A HN 0.663 nan 8.150 nan 0.000 0.522 56 E N 2.785 123.018 120.200 0.054 0.000 2.028 56 E HA -0.125 4.224 4.350 -0.001 0.000 0.190 56 E C 1.833 178.450 176.600 0.028 0.000 0.984 56 E CA 1.983 58.415 56.400 0.054 0.000 0.800 56 E CB -0.227 29.559 29.700 0.144 0.000 0.758 56 E HN 0.922 nan 8.360 nan 0.000 0.448 57 W N 0.951 122.242 121.300 -0.015 0.000 2.278 57 W HA -0.292 4.368 4.660 -0.001 0.000 0.339 57 W C 1.863 178.356 176.519 -0.044 0.000 1.348 57 W CA 1.163 58.495 57.345 -0.021 0.000 1.289 57 W CB -1.790 27.668 29.460 -0.003 0.000 1.124 57 W HN 0.069 nan 8.180 nan 0.000 0.469 58 I N 2.155 122.345 120.570 -0.634 0.000 2.353 58 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 58 I C 3.050 178.974 176.117 -0.322 0.000 1.119 58 I CA 2.358 63.331 61.300 -0.545 0.000 1.417 58 I CB -0.979 36.511 38.000 -0.850 0.000 1.078 58 I HN 0.128 nan 8.210 nan 0.000 0.421 59 K N 1.476 121.685 120.400 -0.318 0.000 2.089 59 K HA -0.296 4.023 4.320 -0.001 0.000 0.210 59 K C 2.056 178.595 176.600 -0.102 0.000 1.048 59 K CA 2.407 58.590 56.287 -0.172 0.000 0.926 59 K CB -0.893 31.529 32.500 -0.129 0.000 0.714 59 K HN 0.486 nan 8.250 nan 0.000 0.448 60 K N -0.278 120.075 120.400 -0.078 0.000 2.137 60 K HA 0.140 4.460 4.320 -0.001 0.000 0.202 60 K C 2.189 178.770 176.600 -0.030 0.000 1.052 60 K CA 0.772 57.038 56.287 -0.036 0.000 0.961 60 K CB -0.124 32.373 32.500 -0.005 0.000 0.741 60 K HN 0.356 nan 8.250 nan 0.000 0.452 61 I N 1.636 122.179 120.570 -0.045 0.000 2.248 61 I HA -0.293 3.877 4.170 -0.001 0.000 0.248 61 I C 1.901 178.022 176.117 0.007 0.000 1.107 61 I CA 1.584 62.872 61.300 -0.019 0.000 1.373 61 I CB -0.242 37.727 38.000 -0.052 0.000 1.055 61 I HN 0.322 nan 8.210 nan 0.000 0.418 62 E N 0.255 120.447 120.200 -0.012 0.000 2.268 62 E HA -0.186 4.164 4.350 -0.001 0.000 0.195 62 E C 2.038 178.637 176.600 -0.002 0.000 0.995 62 E CA 0.586 56.991 56.400 0.008 0.000 0.836 62 E CB 0.085 29.778 29.700 -0.012 0.000 0.763 62 E HN 0.451 nan 8.360 nan 0.000 0.491 63 E N 0.503 120.695 120.200 -0.014 0.000 2.006 63 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 63 E C 2.128 178.723 176.600 -0.008 0.000 0.993 63 E CA 0.868 57.258 56.400 -0.017 0.000 0.808 63 E CB -0.067 29.623 29.700 -0.018 0.000 0.764 63 E HN 0.220 nan 8.360 nan 0.000 0.449 64 I N 0.515 121.085 120.570 0.000 0.000 2.074 64 I HA -0.262 3.907 4.170 -0.001 0.000 0.238 64 I C 1.924 178.051 176.117 0.016 0.000 1.037 64 I CA 1.120 62.423 61.300 0.005 0.000 1.301 64 I CB -0.419 37.584 38.000 0.005 0.000 1.016 64 I HN 0.113 nan 8.210 nan 0.000 0.400 65 T N -0.348 114.231 114.554 0.043 0.000 2.934 65 T HA 0.474 4.824 4.350 -0.001 0.000 0.283 65 T C 0.412 175.145 174.700 0.054 0.000 1.005 65 T CA -0.407 61.743 62.100 0.083 0.000 1.041 65 T CB 1.426 70.392 68.868 0.164 0.000 1.042 65 T HN 0.333 nan 8.240 nan 0.000 0.505 66 G N 2.572 111.362 108.800 -0.017 0.000 3.717 66 G HA2 0.514 4.473 3.960 -0.001 0.000 0.258 66 G HA3 0.514 4.473 3.960 -0.001 0.000 0.258 66 G C -0.801 173.723 174.900 -0.626 0.000 1.088 66 G CA -0.273 44.662 45.100 -0.276 0.000 1.737 66 G HN 0.483 nan 8.290 nan 0.000 0.648 67 F N -0.563 119.388 119.950 0.002 0.000 2.619 67 F HA 0.422 4.949 4.527 -0.001 0.000 0.308 67 F C -0.256 175.546 175.800 0.004 0.000 1.097 67 F CA -1.353 56.650 58.000 0.005 0.000 0.953 67 F CB 1.972 40.979 39.000 0.012 0.000 1.287 67 F HN -0.155 nan 8.300 nan 0.000 0.446 68 K N 1.410 121.922 120.400 0.187 0.000 2.355 68 K HA 0.533 4.853 4.320 -0.001 0.000 0.270 68 K C -0.207 176.460 176.600 0.113 0.000 1.003 68 K CA -0.310 56.040 56.287 0.104 0.000 0.957 68 K CB 0.388 32.931 32.500 0.073 0.000 0.939 68 K HN 0.634 nan 8.250 nan 0.000 0.482 69 A N 3.598 126.461 122.820 0.071 0.000 2.444 69 A HA 0.195 4.515 4.320 -0.001 0.000 0.273 69 A C -0.023 177.596 177.584 0.057 0.000 1.136 69 A CA -0.468 51.613 52.037 0.073 0.000 0.799 69 A CB -0.610 18.420 19.000 0.050 0.000 1.081 69 A HN 0.730 nan 8.150 nan 0.000 0.509 70 I N 3.095 123.696 120.570 0.053 0.000 2.662 70 I HA -0.042 4.128 4.170 -0.001 0.000 0.285 70 I C 0.710 176.848 176.117 0.036 0.000 1.161 70 I CA 0.245 61.565 61.300 0.033 0.000 1.415 70 I CB 0.438 38.443 38.000 0.010 0.000 1.385 70 I HN 0.894 nan 8.210 nan 0.000 0.552 71 N N 3.105 121.826 118.700 0.035 0.000 2.184 71 N HA 0.049 4.789 4.740 -0.001 0.000 0.234 71 N C -0.431 175.105 175.510 0.044 0.000 1.282 71 N CA -0.421 52.656 53.050 0.046 0.000 0.877 71 N CB 0.580 39.099 38.487 0.053 0.000 1.184 71 N HN 0.489 nan 8.380 nan 0.000 0.510 72 S N -1.105 114.613 115.700 0.029 0.000 2.595 72 S HA 0.546 5.016 4.470 -0.001 0.000 0.281 72 S C 0.744 175.353 174.600 0.014 0.000 1.117 72 S CA -0.898 57.319 58.200 0.028 0.000 0.873 72 S CB 0.899 64.116 63.200 0.029 0.000 1.108 72 S HN -0.035 nan 8.310 nan 0.000 0.477 73 I N 1.333 121.911 120.570 0.014 0.000 2.208 73 I HA -0.146 4.024 4.170 -0.001 0.000 0.245 73 I C 2.166 178.285 176.117 0.003 0.000 1.097 73 I CA 1.188 62.491 61.300 0.005 0.000 1.363 73 I CB -0.362 37.644 38.000 0.010 0.000 1.051 73 I HN 0.572 nan 8.210 nan 0.000 0.413 74 V N 0.853 120.772 119.914 0.009 0.000 2.515 74 V HA -0.144 3.976 4.120 -0.001 0.000 0.250 74 V C 2.481 178.578 176.094 0.005 0.000 1.058 74 V CA 1.916 64.220 62.300 0.007 0.000 1.064 74 V CB -1.197 30.633 31.823 0.011 0.000 0.675 74 V HN 0.581 nan 8.190 nan 0.000 0.461 75 G N -0.523 108.282 108.800 0.008 0.000 2.534 75 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.217 75 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.217 75 G C 1.519 176.417 174.900 -0.003 0.000 1.128 75 G CA 0.864 45.968 45.100 0.007 0.000 0.784 75 G HN 0.598 nan 8.290 nan 0.000 0.542 76 A N 0.427 123.241 122.820 -0.009 0.000 2.147 76 A HA 0.262 4.581 4.320 -0.001 0.000 0.211 76 A C 1.984 179.554 177.584 -0.024 0.000 1.160 76 A CA 0.901 52.924 52.037 -0.024 0.000 0.781 76 A CB -0.013 18.968 19.000 -0.032 0.000 0.842 76 A HN 0.381 nan 8.150 nan 0.000 0.475 77 E N 0.340 120.532 120.200 -0.014 0.000 2.058 77 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 77 E C -0.785 175.807 176.600 -0.013 0.000 0.997 77 E CA 1.374 57.767 56.400 -0.012 0.000 0.801 77 E CB -1.086 28.611 29.700 -0.005 0.000 0.746 77 E HN 0.438 nan 8.360 nan 0.000 0.450 78 P HA -0.135 nan 4.420 nan 0.000 0.226 78 P C 0.958 178.245 177.300 -0.022 0.000 1.146 78 P CA 0.784 63.877 63.100 -0.013 0.000 0.773 78 P CB 0.047 31.742 31.700 -0.009 0.000 0.772 79 L N -1.466 119.738 121.223 -0.031 0.000 2.362 79 L HA -0.007 4.333 4.340 -0.001 0.000 0.219 79 L C 2.226 179.077 176.870 -0.033 0.000 1.134 79 L CA 1.715 56.530 54.840 -0.042 0.000 0.807 79 L CB -2.005 40.020 42.059 -0.056 0.000 0.927 79 L HN 0.061 nan 8.230 nan 0.000 0.447 80 G N 1.019 109.805 108.800 -0.023 0.000 2.547 80 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.214 80 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.214 80 G C -0.661 174.231 174.900 -0.013 0.000 1.254 80 G CA 0.690 45.781 45.100 -0.016 0.000 0.817 80 G HN 0.347 nan 8.290 nan 0.000 0.551 81 P HA 0.174 nan 4.420 nan 0.000 0.226 81 P C 1.526 178.821 177.300 -0.007 0.000 1.160 81 P CA 0.822 63.917 63.100 -0.007 0.000 0.837 81 P CB 0.471 32.169 31.700 -0.004 0.000 0.860 82 K N 0.355 120.750 120.400 -0.009 0.000 2.078 82 K HA 0.141 4.460 4.320 -0.001 0.000 0.203 82 K C 1.370 177.964 176.600 -0.011 0.000 1.043 82 K CA 0.928 57.211 56.287 -0.006 0.000 0.960 82 K CB 0.108 32.607 32.500 -0.003 0.000 0.761 82 K HN 0.234 nan 8.250 nan 0.000 0.448 83 I N 0.812 121.369 120.570 -0.022 0.000 2.905 83 I HA 0.311 4.481 4.170 -0.001 0.000 0.297 83 I C -2.718 173.370 176.117 -0.048 0.000 1.358 83 I CA -2.221 59.058 61.300 -0.036 0.000 0.975 83 I CB 1.190 39.160 38.000 -0.050 0.000 1.857 83 I HN -0.237 nan 8.210 nan 0.000 0.612 84 P HA 0.177 nan 4.420 nan 0.000 0.268 84 P C -0.238 177.035 177.300 -0.046 0.000 1.204 84 P CA 0.229 63.307 63.100 -0.036 0.000 0.768 84 P CB 1.442 33.128 31.700 -0.023 0.000 0.842 85 L N 2.802 123.993 121.223 -0.052 0.000 2.439 85 L HA 0.191 4.531 4.340 -0.001 0.000 0.261 85 L C 1.624 178.469 176.870 -0.041 0.000 1.153 85 L CA -0.238 54.567 54.840 -0.058 0.000 0.808 85 L CB 0.322 42.339 42.059 -0.072 0.000 1.126 85 L HN 0.320 nan 8.230 nan 0.000 0.460 86 D N -0.292 120.084 120.400 -0.039 0.000 2.305 86 D HA 0.038 4.678 4.640 -0.001 0.000 0.206 86 D C 0.203 176.484 176.300 -0.031 0.000 0.974 86 D CA 0.684 54.667 54.000 -0.029 0.000 0.871 86 D CB 0.675 41.460 40.800 -0.026 0.000 0.947 86 D HN 0.458 nan 8.370 nan 0.000 0.516 90 I N 3.376 123.553 120.570 -0.654 0.000 2.439 90 I HA 0.876 5.045 4.170 -0.001 0.000 0.285 90 I C -0.075 175.709 176.117 -0.556 0.000 1.021 90 I CA -0.562 60.364 61.300 -0.623 0.000 1.091 90 I CB 1.873 39.581 38.000 -0.487 0.000 1.242 90 I HN 0.762 nan 8.210 nan 0.000 0.439 91 A N 8.257 130.722 122.820 -0.592 0.000 2.480 91 A HA 0.764 5.084 4.320 -0.001 0.000 0.289 91 A C -2.980 174.511 177.584 -0.155 0.000 1.044 91 A CA -1.091 50.756 52.037 -0.316 0.000 0.761 91 A CB 1.615 20.453 19.000 -0.271 0.000 1.289 91 A HN 0.369 nan 8.150 nan 0.000 0.401 92 P HA 0.359 nan 4.420 nan 0.000 0.278 92 P C -0.713 176.531 177.300 -0.094 0.000 1.258 92 P CA -0.499 62.584 63.100 -0.028 0.000 0.811 92 P CB 1.210 32.970 31.700 0.099 0.000 1.063 93 L N 2.330 123.497 121.223 -0.092 0.000 2.301 93 L HA 0.237 4.576 4.340 -0.001 0.000 0.278 93 L C 0.508 177.354 176.870 -0.040 0.000 1.022 93 L CA -0.304 54.472 54.840 -0.106 0.000 0.854 93 L CB 0.841 42.806 42.059 -0.156 0.000 1.226 93 L HN 0.538 nan 8.230 nan 0.000 0.429 94 T N 0.831 115.376 114.554 -0.016 0.000 2.748 94 T HA 0.174 4.524 4.350 -0.001 0.000 0.304 94 T C 1.455 176.158 174.700 0.006 0.000 1.041 94 T CA 0.039 62.146 62.100 0.011 0.000 1.033 94 T CB 1.267 70.152 68.868 0.028 0.000 0.995 94 T HN 0.645 nan 8.240 nan 0.000 0.536 95 G N 0.680 109.489 108.800 0.015 0.000 2.421 95 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.216 95 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.216 95 G C 1.496 176.408 174.900 0.019 0.000 1.171 95 G CA 0.944 46.053 45.100 0.015 0.000 0.775 95 G HN 0.846 nan 8.290 nan 0.000 0.543 96 N N 0.323 119.036 118.700 0.022 0.000 2.036 96 N HA -0.095 4.645 4.740 -0.001 0.000 0.195 96 N C 1.514 177.039 175.510 0.025 0.000 1.037 96 N CA 1.280 54.346 53.050 0.025 0.000 0.855 96 N CB -0.205 38.301 38.487 0.032 0.000 1.033 96 N HN 0.268 nan 8.380 nan 0.000 0.423 100 K N 0.508 120.944 120.400 0.060 0.000 2.097 100 K HA 0.007 4.327 4.320 -0.001 0.000 0.206 100 K C 1.723 178.398 176.600 0.124 0.000 1.049 100 K CA 1.710 58.038 56.287 0.069 0.000 0.933 100 K CB -0.318 32.216 32.500 0.055 0.000 0.717 100 K HN 0.416 nan 8.250 nan 0.000 0.442 101 F N 1.993 121.918 119.950 -0.042 0.000 2.102 101 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 101 F C 2.195 177.971 175.800 -0.040 0.000 1.105 101 F CA 1.121 59.090 58.000 -0.052 0.000 1.239 101 F CB -0.741 38.213 39.000 -0.077 0.000 0.991 101 F HN -0.036 nan 8.300 nan 0.000 0.474 102 A N -0.118 122.630 122.820 -0.120 0.000 2.019 102 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 102 A C 1.809 179.307 177.584 -0.145 0.000 1.164 102 A CA 1.978 53.885 52.037 -0.216 0.000 0.644 102 A CB -0.999 17.939 19.000 -0.103 0.000 0.805 102 A HN 0.571 nan 8.150 nan 0.000 0.449 103 N N -1.198 117.463 118.700 -0.066 0.000 2.280 103 N HA 0.443 5.182 4.740 -0.001 0.000 0.192 103 N C 0.299 175.791 175.510 -0.030 0.000 1.109 103 N CA 0.705 53.731 53.050 -0.041 0.000 0.855 103 N CB 0.282 38.762 38.487 -0.013 0.000 0.974 103 N HN 0.710 nan 8.380 nan 0.000 0.482 107 D N 1.577 121.987 120.400 0.016 0.000 2.504 107 D HA 0.339 4.979 4.640 -0.001 0.000 0.243 107 D C 0.505 176.814 176.300 0.014 0.000 1.203 107 D CA -0.052 53.959 54.000 0.019 0.000 0.847 107 D CB -0.146 40.672 40.800 0.028 0.000 0.973 107 D HN 0.639 nan 8.370 nan 0.000 0.490 108 S N -2.053 113.643 115.700 -0.008 0.000 2.556 108 S HA 0.537 5.006 4.470 -0.001 0.000 0.271 108 S C -2.453 172.121 174.600 -0.044 0.000 1.135 108 S CA -1.257 56.926 58.200 -0.028 0.000 0.858 108 S CB 2.330 65.492 63.200 -0.062 0.000 1.114 108 S HN -0.271 nan 8.310 nan 0.000 0.468 109 P HA -0.062 nan 4.420 nan 0.000 0.216 109 P C 1.526 178.779 177.300 -0.079 0.000 1.150 109 P CA 0.774 63.849 63.100 -0.042 0.000 0.837 109 P CB -0.022 31.665 31.700 -0.021 0.000 0.786 110 V N -1.044 118.804 119.914 -0.110 0.000 2.427 110 V HA -0.161 3.959 4.120 -0.001 0.000 0.248 110 V C 1.743 177.710 176.094 -0.213 0.000 1.051 110 V CA 1.144 63.343 62.300 -0.168 0.000 1.048 110 V CB -0.892 30.813 31.823 -0.196 0.000 0.666 110 V HN 0.034 nan 8.190 nan 0.000 0.456 114 A N 0.990 123.687 122.820 -0.205 0.000 1.865 114 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 114 A C 2.030 179.582 177.584 -0.052 0.000 1.191 114 A CA 2.404 54.294 52.037 -0.245 0.000 0.623 114 A CB -0.616 18.001 19.000 -0.638 0.000 0.826 114 A HN 0.561 nan 8.150 nan 0.000 0.444 115 K N -0.297 120.106 120.400 0.004 0.000 2.063 115 K HA -0.128 4.191 4.320 -0.001 0.000 0.208 115 K C 2.050 178.662 176.600 0.021 0.000 1.048 115 K CA 1.396 57.720 56.287 0.061 0.000 0.928 115 K CB -0.362 32.172 32.500 0.056 0.000 0.713 115 K HN 0.361 nan 8.250 nan 0.000 0.442 116 A N 0.326 123.140 122.820 -0.010 0.000 2.070 116 A HA -0.107 4.212 4.320 -0.001 0.000 0.220 116 A C 2.008 179.583 177.584 -0.015 0.000 1.159 116 A CA 1.980 54.008 52.037 -0.015 0.000 0.656 116 A CB -0.599 18.384 19.000 -0.028 0.000 0.800 116 A HN 0.456 nan 8.150 nan 0.000 0.453 117 T N 0.015 114.557 114.554 -0.020 0.000 2.852 117 T HA 0.062 4.412 4.350 -0.001 0.000 0.256 117 T C 1.751 176.456 174.700 0.009 0.000 1.038 117 T CA 1.074 63.163 62.100 -0.018 0.000 1.141 117 T CB -0.276 68.567 68.868 -0.041 0.000 0.869 117 T HN 0.360 nan 8.240 nan 0.000 0.439 118 L N 1.185 122.427 121.223 0.032 0.000 2.201 118 L HA -0.016 4.324 4.340 -0.001 0.000 0.212 118 L C 2.816 179.699 176.870 0.023 0.000 1.105 118 L CA 0.935 55.800 54.840 0.041 0.000 0.775 118 L CB -0.572 41.529 42.059 0.070 0.000 0.913 118 L HN 0.202 nan 8.230 nan 0.000 0.440 119 R N 0.892 121.403 120.500 0.017 0.000 2.119 119 R HA -0.209 4.131 4.340 -0.001 0.000 0.246 119 R C 1.224 177.528 176.300 0.006 0.000 1.146 119 R CA 1.981 58.086 56.100 0.009 0.000 0.962 119 R CB -0.188 30.115 30.300 0.005 0.000 0.863 119 R HN 0.409 nan 8.270 nan 0.000 0.442 120 N N -0.323 118.381 118.700 0.006 0.000 2.322 120 N HA 0.067 4.806 4.740 -0.001 0.000 0.194 120 N C 0.353 175.869 175.510 0.010 0.000 1.126 120 N CA 0.935 53.987 53.050 0.005 0.000 0.845 120 N CB 0.964 39.451 38.487 -0.001 0.000 0.976 120 N HN 0.501 nan 8.380 nan 0.000 0.475 121 G N 0.982 109.791 108.800 0.015 0.000 2.221 121 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.265 121 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.265 121 G C -0.009 174.911 174.900 0.034 0.000 1.041 121 G CA 0.293 45.406 45.100 0.022 0.000 0.807 121 G HN 0.126 nan 8.290 nan 0.000 0.502 122 K N 0.209 120.629 120.400 0.032 0.000 2.166 122 K HA 0.536 4.855 4.320 -0.001 0.000 0.245 122 K C -2.363 174.276 176.600 0.066 0.000 0.967 122 K CA -2.114 54.196 56.287 0.038 0.000 0.863 122 K CB 1.969 34.476 32.500 0.012 0.000 1.107 122 K HN 0.073 nan 8.250 nan 0.000 0.436 123 P HA 0.129 nan 4.420 nan 0.000 0.276 123 P C -0.516 176.839 177.300 0.091 0.000 1.230 123 P CA -0.326 62.877 63.100 0.173 0.000 0.776 123 P CB 0.685 32.472 31.700 0.144 0.000 0.888 124 V N 4.291 124.273 119.914 0.114 0.000 2.417 124 V HA 0.250 4.370 4.120 -0.001 0.000 0.291 124 V C 0.299 176.396 176.094 0.006 0.000 1.024 124 V CA -0.732 61.571 62.300 0.005 0.000 0.861 124 V CB 2.126 33.956 31.823 0.012 0.000 0.985 124 V HN 0.261 nan 8.190 nan 0.000 0.436 125 V N 6.645 126.496 119.914 -0.104 0.000 2.398 125 V HA 0.491 4.611 4.120 -0.001 0.000 0.286 125 V C -0.199 175.727 176.094 -0.279 0.000 1.026 125 V CA -0.418 61.804 62.300 -0.130 0.000 0.868 125 V CB 1.569 33.321 31.823 -0.118 0.000 0.982 125 V HN 0.620 nan 8.190 nan 0.000 0.443 126 L N 4.251 125.257 121.223 -0.361 0.000 2.329 126 L HA 0.811 5.151 4.340 -0.001 0.000 0.279 126 L C 0.208 176.889 176.870 -0.315 0.000 1.014 126 L CA -0.652 53.916 54.840 -0.453 0.000 0.814 126 L CB 1.877 43.494 42.059 -0.737 0.000 1.257 126 L HN 0.679 nan 8.230 nan 0.000 0.424 127 A N 3.494 126.172 122.820 -0.236 0.000 2.394 127 A HA 0.572 4.891 4.320 -0.001 0.000 0.333 127 A C -0.164 177.378 177.584 -0.070 0.000 1.397 127 A CA -0.589 51.385 52.037 -0.106 0.000 0.884 127 A CB 0.658 19.594 19.000 -0.106 0.000 1.147 127 A HN 0.538 nan 8.150 nan 0.000 0.505 128 V N 0.870 120.769 119.914 -0.025 0.000 2.924 128 V HA 0.762 4.882 4.120 -0.001 0.000 0.305 128 V C 0.293 176.388 176.094 0.002 0.000 1.073 128 V CA 0.408 62.685 62.300 -0.040 0.000 1.098 128 V CB 1.452 33.210 31.823 -0.109 0.000 1.000 128 V HN 1.141 nan 8.190 nan 0.000 0.484 129 S N 2.358 118.059 115.700 0.002 0.000 2.357 129 S HA 0.477 4.947 4.470 -0.001 0.000 0.209 129 S C -0.677 173.940 174.600 0.027 0.000 0.981 129 S CA 0.200 58.420 58.200 0.033 0.000 1.106 129 S CB 0.437 63.667 63.200 0.050 0.000 1.266 129 S HN 1.481 nan 8.310 nan 0.000 0.410 130 T N 2.714 117.283 114.554 0.025 0.000 2.982 130 T HA 0.371 4.720 4.350 -0.001 0.000 0.321 130 T C 0.466 175.183 174.700 0.028 0.000 1.229 130 T CA -0.501 61.612 62.100 0.022 0.000 1.044 130 T CB 0.930 69.804 68.868 0.010 0.000 1.184 130 T HN 0.611 nan 8.240 nan 0.000 0.477 131 N N 2.082 120.799 118.700 0.028 0.000 2.461 131 N HA 0.025 4.765 4.740 -0.001 0.000 0.188 131 N C 0.423 175.947 175.510 0.024 0.000 1.134 131 N CA 0.453 53.521 53.050 0.030 0.000 0.878 131 N CB 0.135 38.638 38.487 0.027 0.000 0.972 131 N HN 0.654 nan 8.380 nan 0.000 0.456 132 D N -1.671 118.740 120.400 0.019 0.000 2.501 132 D HA 0.293 4.933 4.640 -0.001 0.000 0.224 132 D C 1.189 177.496 176.300 0.012 0.000 1.202 132 D CA -0.251 53.759 54.000 0.015 0.000 0.829 132 D CB -0.091 40.717 40.800 0.012 0.000 1.023 132 D HN 0.166 nan 8.370 nan 0.000 0.499 133 A N 0.556 123.383 122.820 0.012 0.000 1.978 133 A HA -0.062 4.257 4.320 -0.001 0.000 0.220 133 A C 1.896 179.488 177.584 0.013 0.000 1.170 133 A CA 0.937 52.974 52.037 0.001 0.000 0.636 133 A CB -0.505 18.491 19.000 -0.006 0.000 0.810 133 A HN 0.373 nan 8.150 nan 0.000 0.448 134 L N -1.407 119.832 121.223 0.026 0.000 2.700 134 L HA 0.274 4.614 4.340 -0.001 0.000 0.234 134 L C 1.499 178.379 176.870 0.017 0.000 1.156 134 L CA -0.029 54.828 54.840 0.028 0.000 0.946 134 L CB 0.128 42.210 42.059 0.039 0.000 1.216 134 L HN 0.432 nan 8.230 nan 0.000 0.493 135 G N -0.429 108.379 108.800 0.013 0.000 3.392 135 G HA2 0.231 4.191 3.960 -0.001 0.000 0.188 135 G HA3 0.231 4.191 3.960 -0.001 0.000 0.188 135 G C 0.803 175.706 174.900 0.005 0.000 1.485 135 G CA -0.469 44.637 45.100 0.009 0.000 0.943 135 G HN -0.026 nan 8.290 nan 0.000 0.627 136 L N 0.506 121.732 121.223 0.005 0.000 2.187 136 L HA -0.068 4.271 4.340 -0.001 0.000 0.213 136 L C 2.327 179.197 176.870 0.001 0.000 1.100 136 L CA 0.717 55.559 54.840 0.002 0.000 0.765 136 L CB -0.119 41.942 42.059 0.004 0.000 0.904 136 L HN 0.295 nan 8.230 nan 0.000 0.437 137 N N 0.081 118.782 118.700 0.001 0.000 2.467 137 N HA -0.045 4.695 4.740 -0.001 0.000 0.184 137 N C 1.744 177.248 175.510 -0.010 0.000 1.106 137 N CA 0.823 53.872 53.050 -0.002 0.000 0.892 137 N CB 0.177 38.664 38.487 0.000 0.000 0.969 137 N HN 0.307 nan 8.380 nan 0.000 0.454 138 G N 0.825 109.620 108.800 -0.008 0.000 2.476 138 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.218 138 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.218 138 G C 1.669 176.557 174.900 -0.020 0.000 1.164 138 G CA 1.546 46.638 45.100 -0.013 0.000 0.768 138 G HN 0.285 nan 8.290 nan 0.000 0.560 139 V N -0.370 119.534 119.914 -0.016 0.000 2.358 139 V HA -0.166 3.954 4.120 -0.001 0.000 0.246 139 V C 2.362 178.441 176.094 -0.026 0.000 1.047 139 V CA 2.053 64.341 62.300 -0.021 0.000 1.035 139 V CB -0.713 31.099 31.823 -0.018 0.000 0.658 139 V HN 0.225 nan 8.190 nan 0.000 0.452 140 N N 0.770 119.457 118.700 -0.021 0.000 2.120 140 N HA 0.000 4.740 4.740 -0.001 0.000 0.188 140 N C 1.107 176.611 175.510 -0.009 0.000 1.024 140 N CA 1.266 54.304 53.050 -0.019 0.000 0.852 140 N CB -0.433 38.050 38.487 -0.007 0.000 1.003 140 N HN 0.594 nan 8.380 nan 0.000 0.424 147 T N 2.407 116.915 114.554 -0.078 0.000 2.856 147 T HA 0.336 4.686 4.350 -0.001 0.000 0.292 147 T C 0.115 174.742 174.700 -0.122 0.000 0.980 147 T CA -0.172 61.867 62.100 -0.100 0.000 1.091 147 T CB 0.905 69.693 68.868 -0.132 0.000 0.936 147 T HN 0.326 nan 8.240 nan 0.000 0.503 148 K N 3.320 123.663 120.400 -0.096 0.000 2.530 148 K HA -0.070 4.249 4.320 -0.001 0.000 0.280 148 K C 0.534 177.069 176.600 -0.108 0.000 1.004 148 K CA 0.172 56.408 56.287 -0.084 0.000 1.071 148 K CB 0.085 32.559 32.500 -0.043 0.000 0.876 148 K HN 0.598 nan 8.250 nan 0.000 0.487 149 N N 0.526 119.146 118.700 -0.135 0.000 2.850 149 N HA -0.205 4.535 4.740 -0.001 0.000 0.249 149 N C -0.778 174.622 175.510 -0.184 0.000 1.060 149 N CA 1.102 54.113 53.050 -0.065 0.000 0.825 149 N CB -1.173 37.335 38.487 0.034 0.000 1.132 149 N HN 0.487 nan 8.380 nan 0.000 0.564 150 I N 0.569 120.858 120.570 -0.469 0.000 2.465 150 I HA 0.401 4.570 4.170 -0.001 0.000 0.291 150 I C -0.472 175.289 176.117 -0.593 0.000 1.014 150 I CA -0.702 60.403 61.300 -0.325 0.000 1.093 150 I CB 1.259 39.192 38.000 -0.111 0.000 1.267 150 I HN -0.144 nan 8.210 nan 0.000 0.431 151 Y N 4.550 124.884 120.300 0.057 0.000 2.576 151 Y HA 0.588 5.138 4.550 -0.001 0.000 0.346 151 Y C -0.807 175.130 175.900 0.061 0.000 1.018 151 Y CA -0.826 57.359 58.100 0.142 0.000 1.050 151 Y CB 2.071 40.570 38.460 0.066 0.000 1.280 151 Y HN 0.256 nan 8.280 nan 0.000 0.474 152 F N 0.466 120.540 119.950 0.208 0.000 2.520 152 F HA 0.541 5.068 4.527 -0.000 0.000 0.322 152 F C -0.372 175.524 175.800 0.160 0.000 1.103 152 F CA -1.294 56.809 58.000 0.172 0.000 0.926 152 F CB 1.520 40.680 39.000 0.266 0.000 1.154 152 F HN 0.069 nan 8.300 nan 0.000 0.453 153 V N 4.931 124.989 119.914 0.240 0.000 2.599 153 V HA 0.074 4.194 4.120 -0.001 0.000 0.300 153 V C -1.971 174.295 176.094 0.288 0.000 1.034 153 V CA -1.325 61.078 62.300 0.172 0.000 1.115 153 V CB 0.131 31.994 31.823 0.066 0.000 0.934 153 V HN 0.510 nan 8.190 nan 0.000 0.485 154 P HA 0.086 nan 4.420 nan 0.000 0.263 154 P C -0.802 176.573 177.300 0.125 0.000 1.175 154 P CA 0.547 63.680 63.100 0.054 0.000 0.761 154 P CB 0.131 31.801 31.700 -0.049 0.000 0.794 155 F N 0.692 120.664 119.950 0.037 0.000 2.643 155 F HA 0.927 5.454 4.527 -0.001 0.000 0.314 155 F C -0.042 175.784 175.800 0.044 0.000 1.096 155 F CA -0.860 57.170 58.000 0.051 0.000 0.953 155 F CB 1.274 40.328 39.000 0.089 0.000 1.345 155 F HN 0.500 nan 8.300 nan 0.000 0.468 156 G N 0.174 109.150 108.800 0.292 0.000 2.554 156 G HA2 0.392 4.352 3.960 -0.001 0.000 0.306 156 G HA3 0.392 4.352 3.960 -0.001 0.000 0.306 156 G C -2.209 172.857 174.900 0.277 0.000 1.320 156 G CA -1.141 44.092 45.100 0.222 0.000 0.800 156 G HN 0.794 nan 8.290 nan 0.000 0.481 157 Q N 0.413 120.387 119.800 0.290 0.000 2.332 157 Q HA 0.192 4.531 4.340 -0.001 0.000 0.263 157 Q C 0.143 176.349 176.000 0.343 0.000 0.979 157 Q CA 0.194 56.165 55.803 0.281 0.000 0.885 157 Q CB 1.182 30.063 28.738 0.238 0.000 1.218 157 Q HN 0.686 nan 8.270 nan 0.000 0.405 158 D N 0.366 120.909 120.400 0.237 0.000 2.379 158 D HA 0.145 4.784 4.640 -0.001 0.000 0.208 158 D C -0.121 176.290 176.300 0.185 0.000 1.065 158 D CA 0.045 54.182 54.000 0.229 0.000 0.848 158 D CB 0.632 41.531 40.800 0.166 0.000 0.949 158 D HN 0.381 nan 8.370 nan 0.000 0.509 159 A N 1.131 124.022 122.820 0.119 0.000 3.068 159 A HA 0.413 4.732 4.320 -0.001 0.000 0.269 159 A C -2.435 175.137 177.584 -0.020 0.000 1.259 159 A CA -0.721 51.341 52.037 0.042 0.000 0.938 159 A CB 0.854 19.882 19.000 0.047 0.000 1.433 159 A HN -0.165 nan 8.150 nan 0.000 0.664 160 P HA -0.137 nan 4.420 nan 0.000 0.221 160 P C 1.125 178.368 177.300 -0.095 0.000 1.145 160 P CA 1.486 64.506 63.100 -0.133 0.000 0.795 160 P CB 0.421 31.938 31.700 -0.306 0.000 0.775 161 E N -0.589 119.560 120.200 -0.086 0.000 2.079 161 E HA 0.017 4.366 4.350 -0.001 0.000 0.191 161 E C 1.803 178.386 176.600 -0.029 0.000 0.961 161 E CA 0.651 57.018 56.400 -0.056 0.000 0.823 161 E CB -0.145 29.522 29.700 -0.055 0.000 0.789 161 E HN 0.210 nan 8.360 nan 0.000 0.459 162 K N 0.645 121.033 120.400 -0.019 0.000 2.228 162 K HA 0.037 4.356 4.320 -0.001 0.000 0.202 162 K C 0.315 176.917 176.600 0.003 0.000 1.051 162 K CA 0.757 57.041 56.287 -0.004 0.000 0.960 162 K CB 0.300 32.802 32.500 0.004 0.000 0.743 162 K HN -0.129 nan 8.250 nan 0.000 0.458 163 K N 0.183 120.587 120.400 0.006 0.000 2.992 163 K HA 0.164 4.484 4.320 -0.001 0.000 0.178 163 K C -2.564 174.045 176.600 0.014 0.000 1.122 163 K CA -1.159 55.137 56.287 0.015 0.000 0.926 163 K CB 1.762 34.279 32.500 0.028 0.000 1.121 163 K HN -0.202 nan 8.250 nan 0.000 0.610 164 P HA -0.141 nan 4.420 nan 0.000 0.219 164 P C 0.318 177.628 177.300 0.017 0.000 1.146 164 P CA 1.155 64.255 63.100 0.000 0.000 0.808 164 P CB 0.261 31.957 31.700 -0.006 0.000 0.779 165 N N -1.721 116.992 118.700 0.022 0.000 2.235 165 N HA 0.064 4.804 4.740 -0.001 0.000 0.209 165 N C 0.578 176.112 175.510 0.042 0.000 1.122 165 N CA 0.237 53.305 53.050 0.029 0.000 0.845 165 N CB -0.016 38.484 38.487 0.021 0.000 1.004 165 N HN 0.053 nan 8.380 nan 0.000 0.499 169 A N 3.853 126.776 122.820 0.172 0.000 2.407 169 A HA 0.702 5.021 4.320 -0.001 0.000 0.248 169 A C 0.493 178.147 177.584 0.116 0.000 1.082 169 A CA -0.172 51.976 52.037 0.185 0.000 0.785 169 A CB 0.367 19.447 19.000 0.133 0.000 1.020 169 A HN 0.778 nan 8.150 nan 0.000 0.489 173 L N 1.618 122.837 121.223 -0.006 0.000 2.667 173 L HA 0.260 4.600 4.340 -0.001 0.000 0.232 173 L C 1.979 178.833 176.870 -0.026 0.000 1.138 173 L CA -0.076 54.752 54.840 -0.020 0.000 0.921 173 L CB 0.125 42.157 42.059 -0.045 0.000 1.180 173 L HN -0.002 nan 8.230 nan 0.000 0.487 174 L N 0.639 121.819 121.223 -0.071 0.000 2.013 174 L HA -0.220 4.120 4.340 -0.001 0.000 0.212 174 L C 2.209 179.063 176.870 -0.025 0.000 1.073 174 L CA 2.054 56.839 54.840 -0.093 0.000 0.753 174 L CB -0.249 41.673 42.059 -0.229 0.000 0.890 174 L HN 0.166 nan 8.230 nan 0.000 0.432 175 E N -0.229 119.985 120.200 0.024 0.000 2.047 175 E HA -0.176 4.174 4.350 -0.001 0.000 0.191 175 E C 1.983 178.590 176.600 0.011 0.000 0.987 175 E CA 1.332 57.758 56.400 0.043 0.000 0.799 175 E CB -0.399 29.349 29.700 0.081 0.000 0.752 175 E HN 0.485 nan 8.360 nan 0.000 0.449 176 D N -0.257 120.147 120.400 0.007 0.000 2.190 176 D HA -0.131 4.509 4.640 -0.001 0.000 0.200 176 D C 1.741 178.027 176.300 -0.023 0.000 0.992 176 D CA 1.465 55.459 54.000 -0.009 0.000 0.854 176 D CB -0.329 40.465 40.800 -0.010 0.000 0.936 176 D HN 0.189 nan 8.370 nan 0.000 0.462 177 T N 0.223 114.764 114.554 -0.022 0.000 2.770 177 T HA -0.059 4.290 4.350 -0.001 0.000 0.263 177 T C 2.303 176.965 174.700 -0.063 0.000 1.039 177 T CA 0.551 62.636 62.100 -0.026 0.000 1.142 177 T CB -0.274 68.594 68.868 -0.000 0.000 0.868 177 T HN -0.032 nan 8.240 nan 0.000 0.435 178 V N 1.816 121.697 119.914 -0.055 0.000 2.287 178 V HA -0.162 3.958 4.120 -0.001 0.000 0.248 178 V C 2.536 178.580 176.094 -0.082 0.000 1.053 178 V CA 1.548 63.806 62.300 -0.069 0.000 1.027 178 V CB -0.777 31.025 31.823 -0.034 0.000 0.646 178 V HN 0.424 nan 8.190 nan 0.000 0.447 179 L N -0.365 120.824 121.223 -0.056 0.000 2.013 179 L HA -0.213 4.127 4.340 -0.001 0.000 0.212 179 L C 2.805 179.622 176.870 -0.088 0.000 1.073 179 L CA 1.641 56.447 54.840 -0.056 0.000 0.753 179 L CB -0.655 41.384 42.059 -0.034 0.000 0.890 179 L HN 0.363 nan 8.230 nan 0.000 0.432 180 E N -0.080 120.057 120.200 -0.103 0.000 2.072 180 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 180 E C 2.269 178.709 176.600 -0.267 0.000 0.985 180 E CA 1.326 57.643 56.400 -0.139 0.000 0.801 180 E CB -0.227 29.409 29.700 -0.106 0.000 0.750 180 E HN 0.482 nan 8.360 nan 0.000 0.452 181 A N 1.209 123.810 122.820 -0.365 0.000 1.972 181 A HA -0.107 4.212 4.320 -0.001 0.000 0.219 181 A C 2.339 179.689 177.584 -0.389 0.000 1.169 181 A CA 0.841 52.466 52.037 -0.687 0.000 0.635 181 A CB -0.675 17.987 19.000 -0.563 0.000 0.810 181 A HN 0.181 nan 8.150 nan 0.000 0.446 182 L N -0.763 120.335 121.223 -0.209 0.000 2.261 182 L HA -0.216 4.123 4.340 -0.001 0.000 0.216 182 L C 2.123 178.931 176.870 -0.103 0.000 1.114 182 L CA 1.187 55.955 54.840 -0.120 0.000 0.777 182 L CB -0.351 41.661 42.059 -0.078 0.000 0.910 182 L HN 0.528 nan 8.230 nan 0.000 0.440 183 Q N -0.376 119.348 119.800 -0.127 0.000 2.246 183 Q HA 0.191 4.531 4.340 -0.001 0.000 0.202 183 Q C 1.052 177.003 176.000 -0.081 0.000 0.883 183 Q CA 0.429 56.181 55.803 -0.085 0.000 0.952 183 Q CB 0.757 29.454 28.738 -0.069 0.000 1.078 183 Q HN 0.467 nan 8.270 nan 0.000 0.493 184 G N 1.970 110.690 108.800 -0.133 0.000 2.246 184 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.273 184 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.273 184 G C -0.356 174.538 174.900 -0.010 0.000 1.055 184 G CA 0.273 45.351 45.100 -0.037 0.000 0.851 184 G HN 0.210 nan 8.290 nan 0.000 0.500 185 K N -0.821 119.452 120.400 -0.211 0.000 2.426 185 K HA 0.524 4.843 4.320 -0.001 0.000 0.251 185 K C -0.356 176.197 176.600 -0.080 0.000 0.941 185 K CA -1.062 55.198 56.287 -0.045 0.000 0.808 185 K CB 1.789 34.263 32.500 -0.043 0.000 1.265 185 K HN 0.104 nan 8.250 nan 0.000 0.432 186 Q N 2.596 122.507 119.800 0.183 0.000 2.279 186 Q HA 0.239 4.578 4.340 -0.001 0.000 0.256 186 Q C -1.131 174.925 176.000 0.093 0.000 0.937 186 Q CA -0.623 55.326 55.803 0.244 0.000 0.933 186 Q CB 0.870 29.781 28.738 0.289 0.000 1.189 186 Q HN 0.523 nan 8.270 nan 0.000 0.417 187 L N 3.938 125.199 121.223 0.063 0.000 2.453 187 L HA 0.212 4.552 4.340 -0.001 0.000 0.272 187 L C -0.855 176.027 176.870 0.020 0.000 1.182 187 L CA 0.861 55.714 54.840 0.023 0.000 0.858 187 L CB 0.526 42.591 42.059 0.010 0.000 1.120 187 L HN 0.638 nan 8.230 nan 0.000 0.474 188 Q N 5.371 125.169 119.800 -0.003 0.000 2.377 188 Q HA 0.570 4.909 4.340 -0.001 0.000 0.271 188 Q C -2.262 173.718 176.000 -0.033 0.000 1.077 188 Q CA -1.690 54.101 55.803 -0.019 0.000 0.820 188 Q CB 1.272 30.002 28.738 -0.013 0.000 1.347 188 Q HN 0.585 nan 8.270 nan 0.000 0.444 189 P HA 0.127 nan 4.420 nan 0.000 0.275 189 P C 0.329 177.569 177.300 -0.098 0.000 1.227 189 P CA -0.261 62.798 63.100 -0.069 0.000 0.781 189 P CB 1.249 32.904 31.700 -0.075 0.000 0.906 190 V N 2.793 122.634 119.914 -0.121 0.000 3.052 190 V HA 0.003 4.123 4.120 -0.001 0.000 0.254 190 V C 0.471 176.300 176.094 -0.442 0.000 1.100 190 V CA 0.647 62.839 62.300 -0.179 0.000 1.112 190 V CB 0.295 32.066 31.823 -0.086 0.000 0.738 190 V HN 0.299 nan 8.190 nan 0.000 0.469 191 V N 2.684 122.366 119.914 -0.386 0.000 2.347 191 V HA 0.555 4.674 4.120 -0.001 0.000 0.280 191 V C -0.263 175.677 176.094 -0.257 0.000 1.021 191 V CA -0.241 61.778 62.300 -0.468 0.000 0.847 191 V CB 1.111 32.729 31.823 -0.342 0.000 0.990 191 V HN 0.250 nan 8.190 nan 0.000 0.444 192 V N 1.581 121.358 119.914 -0.229 0.000 3.078 192 V HA 0.632 4.751 4.120 -0.001 0.000 0.311 192 V C -0.312 175.736 176.094 -0.077 0.000 1.138 192 V CA -1.063 61.166 62.300 -0.118 0.000 1.007 192 V CB 2.283 34.038 31.823 -0.113 0.000 1.045 192 V HN 0.762 nan 8.190 nan 0.000 0.432 193 E N 1.547 121.682 120.200 -0.108 0.000 1.775 193 E HA 0.117 4.467 4.350 -0.001 0.000 0.266 193 E C 0.653 177.037 176.600 -0.361 0.000 1.191 193 E CA -0.150 56.029 56.400 -0.368 0.000 1.048 193 E CB 0.802 30.114 29.700 -0.647 0.000 1.081 193 E HN 0.710 nan 8.360 nan 0.000 0.434 194 K N 2.771 123.118 120.400 -0.088 0.000 2.152 194 K HA -0.207 4.113 4.320 -0.001 0.000 0.206 194 K C 1.263 177.917 176.600 0.090 0.000 1.048 194 K CA 1.511 57.860 56.287 0.104 0.000 0.933 194 K CB -0.240 32.358 32.500 0.162 0.000 0.721 194 K HN 0.497 nan 8.250 nan 0.000 0.447 195 F N 1.090 121.112 119.950 0.121 0.000 2.408 195 F HA 0.006 4.532 4.527 -0.001 0.000 0.300 195 F C 1.451 177.251 175.800 -0.001 0.000 1.090 195 F CA 0.635 58.672 58.000 0.062 0.000 1.427 195 F CB -0.607 38.416 39.000 0.039 0.000 1.070 195 F HN 0.026 nan 8.300 nan 0.000 0.549 196 R N -0.743 119.539 120.500 -0.364 0.000 2.515 196 R HA 0.254 4.594 4.340 -0.001 0.000 0.294 196 R C -1.215 174.701 176.300 -0.640 0.000 1.021 196 R CA -0.209 55.650 56.100 -0.402 0.000 1.081 196 R CB -0.720 29.268 30.300 -0.520 0.000 1.263 196 R HN 0.344 nan 8.270 nan 0.000 0.557 197 Y N 0.000 120.275 120.300 -0.042 0.000 2.660 197 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 197 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 197 Y CB 0.000 38.450 38.460 -0.017 0.000 1.050 197 Y HN 0.000 nan 8.280 nan 0.000 0.758