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_A DATA FIRST_RESID 2 DATA SEQUENCE SLKGKRIGFG FTGSHCTYEE VXPHLEKLIA EGAEVRPVVS YXXXXXXXXX DATA SEQUENCE XXXAEWIKKI 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 58.196 58.200 -0.007 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 L N 1.304 122.528 121.223 0.001 0.000 2.291 3 L HA 0.360 4.703 4.340 0.006 0.000 0.214 3 L C 1.400 178.276 176.870 0.011 0.000 1.120 3 L CA 1.413 56.257 54.840 0.007 0.000 0.799 3 L CB -1.101 40.967 42.059 0.015 0.000 0.925 3 L HN 0.777 nan 8.230 nan 0.000 0.446 4 K N -0.145 120.262 120.400 0.010 0.000 2.436 4 K HA 0.233 4.556 4.320 0.006 0.000 0.282 4 K C 1.168 177.776 176.600 0.013 0.000 1.044 4 K CA 0.871 57.167 56.287 0.014 0.000 1.028 4 K CB -0.041 32.466 32.500 0.012 0.000 0.919 4 K HN 0.330 nan 8.250 nan 0.000 0.474 5 G N 3.320 112.131 108.800 0.019 0.000 2.241 5 G HA2 -0.213 3.751 3.960 0.006 0.000 0.244 5 G HA3 -0.213 3.751 3.960 0.006 0.000 0.244 5 G C -0.249 174.660 174.900 0.015 0.000 0.998 5 G CA -0.178 44.934 45.100 0.019 0.000 0.621 5 G HN 0.531 nan 8.290 nan 0.000 0.519 6 K N 1.174 121.580 120.400 0.010 0.000 2.326 6 K HA 0.366 4.690 4.320 0.006 0.000 0.275 6 K C 0.668 177.265 176.600 -0.004 0.000 1.018 6 K CA -0.182 56.105 56.287 0.000 0.000 0.962 6 K CB 0.551 33.050 32.500 -0.003 0.000 0.953 6 K HN 0.422 nan 8.250 nan 0.000 0.475 7 R N 3.024 123.511 120.500 -0.021 0.000 2.198 7 R HA 0.384 4.728 4.340 0.006 0.000 0.339 7 R C -0.049 176.221 176.300 -0.051 0.000 1.020 7 R CA -0.320 55.750 56.100 -0.050 0.000 0.864 7 R CB 0.361 30.618 30.300 -0.073 0.000 1.105 7 R HN 0.461 nan 8.270 nan 0.000 0.463 8 I N 2.138 122.684 120.570 -0.041 0.000 2.382 8 I HA 0.243 4.417 4.170 0.006 0.000 0.286 8 I C 0.854 176.961 176.117 -0.016 0.000 1.002 8 I CA -0.667 60.622 61.300 -0.019 0.000 1.135 8 I CB 1.965 39.981 38.000 0.026 0.000 1.288 8 I HN 0.608 nan 8.210 nan 0.000 0.448 9 G N 5.190 113.960 108.800 -0.050 0.000 2.483 9 G HA2 0.373 4.337 3.960 0.006 0.000 0.248 9 G HA3 0.373 4.337 3.960 0.006 0.000 0.248 9 G C -1.236 173.646 174.900 -0.030 0.000 1.248 9 G CA -0.014 45.057 45.100 -0.047 0.000 0.838 9 G HN 0.485 nan 8.290 nan 0.000 0.566 10 F N 1.380 121.244 119.950 -0.143 0.000 2.659 10 F HA 0.530 5.060 4.527 0.005 0.000 0.342 10 F C 0.433 176.037 175.800 -0.326 0.000 1.168 10 F CA -0.674 57.175 58.000 -0.251 0.000 1.003 10 F CB 1.771 40.648 39.000 -0.204 0.000 1.267 10 F HN 0.691 nan 8.300 nan 0.000 0.463 11 G N 4.655 113.208 108.800 -0.412 0.000 2.356 11 G HA2 0.544 4.508 3.960 0.006 0.000 0.322 11 G HA3 0.544 4.508 3.960 0.006 0.000 0.322 11 G C -1.649 172.971 174.900 -0.466 0.000 1.125 11 G CA -0.336 44.598 45.100 -0.278 0.000 0.885 11 G HN 0.413 nan 8.290 nan 0.000 0.467 12 F N 1.012 120.933 119.950 -0.048 0.000 2.458 12 F HA 0.613 5.142 4.527 0.004 0.000 0.336 12 F C 0.815 176.618 175.800 0.004 0.000 1.114 12 F CA -0.695 57.200 58.000 -0.175 0.000 0.987 12 F CB 2.699 41.337 39.000 -0.604 0.000 1.130 12 F HN 0.537 nan 8.300 nan 0.000 0.458 13 T N -0.241 114.449 114.554 0.227 0.000 2.907 13 T HA 0.872 5.226 4.350 0.006 0.000 0.292 13 T C -0.029 174.867 174.700 0.326 0.000 1.043 13 T CA -0.278 61.969 62.100 0.245 0.000 1.003 13 T CB 1.594 70.519 68.868 0.095 0.000 1.084 13 T HN 1.469 nan 8.240 nan 0.000 0.483 14 G N 1.032 109.971 108.800 0.231 0.000 2.660 14 G HA2 -0.002 3.962 3.960 0.006 0.000 0.215 14 G HA3 -0.002 3.962 3.960 0.006 0.000 0.215 14 G C -0.047 174.840 174.900 -0.021 0.000 1.345 14 G CA -0.338 44.829 45.100 0.112 0.000 0.877 14 G HN 1.455 nan 8.290 nan 0.000 0.549 15 S N -0.513 115.072 115.700 -0.192 0.000 2.537 15 S HA 0.230 4.704 4.470 0.006 0.000 0.286 15 S C 1.666 175.774 174.600 -0.819 0.000 1.299 15 S CA 0.901 58.837 58.200 -0.439 0.000 1.067 15 S CB -0.024 62.983 63.200 -0.321 0.000 0.864 15 S HN 0.647 nan 8.310 nan 0.000 0.494 16 H N 2.563 121.047 119.070 -0.976 0.000 2.390 16 H HA -0.151 4.409 4.556 0.007 0.000 0.298 16 H C 2.174 176.703 175.328 -1.332 0.000 1.106 16 H CA 1.605 56.627 56.048 -1.710 0.000 1.297 16 H CB -0.291 28.509 29.762 -1.603 0.000 1.375 16 H HN 0.675 nan 8.280 nan 0.000 0.509 17 C N 0.410 119.335 119.300 -0.625 0.000 2.413 17 C HA -0.179 4.285 4.460 0.006 0.000 0.276 17 C C 2.990 177.813 174.990 -0.278 0.000 1.236 17 C CA 1.493 60.301 59.018 -0.349 0.000 1.735 17 C CB -1.272 26.336 27.740 -0.220 0.000 2.031 17 C HN 0.738 nan 8.230 nan 0.000 0.474 18 T N -1.920 112.446 114.554 -0.314 0.000 3.139 18 T HA -0.136 4.218 4.350 0.006 0.000 0.267 18 T C 1.039 175.845 174.700 0.177 0.000 1.164 18 T CA 1.229 63.290 62.100 -0.065 0.000 1.075 18 T CB -0.607 68.252 68.868 -0.015 0.000 0.904 18 T HN 0.579 nan 8.240 nan 0.000 0.540 19 Y N 0.561 120.867 120.300 0.010 0.000 2.510 19 Y HA 0.410 4.964 4.550 0.007 0.000 0.273 19 Y C 2.144 178.109 175.900 0.108 0.000 1.119 19 Y CA -0.841 57.313 58.100 0.091 0.000 1.286 19 Y CB -0.486 37.949 38.460 -0.042 0.000 1.061 19 Y HN 0.335 nan 8.280 nan 0.000 0.542 20 E N 0.548 120.870 120.200 0.203 0.000 2.516 20 E HA -0.105 4.249 4.350 0.006 0.000 0.199 20 E C 1.802 178.490 176.600 0.147 0.000 1.069 20 E CA 0.368 56.857 56.400 0.147 0.000 0.876 20 E CB 0.090 29.843 29.700 0.088 0.000 0.843 20 E HN 0.236 nan 8.360 nan 0.000 0.530 21 E N -0.184 120.130 120.200 0.190 0.000 2.476 21 E HA 0.030 4.384 4.350 0.006 0.000 0.199 21 E C 0.325 177.101 176.600 0.293 0.000 1.021 21 E CA 0.109 56.628 56.400 0.198 0.000 0.907 21 E CB 0.698 30.504 29.700 0.177 0.000 0.974 21 E HN 0.174 nan 8.360 nan 0.000 0.489 25 H N 0.185 119.276 119.070 0.036 0.000 2.395 25 H HA 0.088 4.647 4.556 0.006 0.000 0.299 25 H C 1.925 177.260 175.328 0.012 0.000 1.070 25 H CA 1.341 57.418 56.048 0.048 0.000 1.356 25 H CB 0.204 30.025 29.762 0.099 0.000 1.401 25 H HN 0.114 nan 8.280 nan 0.000 0.524 26 L N 1.156 122.393 121.223 0.023 0.000 2.012 26 L HA -0.214 4.130 4.340 0.006 0.000 0.210 26 L C 2.587 179.425 176.870 -0.054 0.000 1.073 26 L CA 1.694 56.437 54.840 -0.161 0.000 0.748 26 L CB -0.117 41.747 42.059 -0.326 0.000 0.891 26 L HN 0.097 nan 8.230 nan 0.000 0.431 27 E N 0.128 120.307 120.200 -0.036 0.000 2.085 27 E HA -0.274 4.080 4.350 0.006 0.000 0.194 27 E C 2.167 178.765 176.600 -0.004 0.000 0.994 27 E CA 1.585 57.973 56.400 -0.020 0.000 0.801 27 E CB -0.022 29.660 29.700 -0.029 0.000 0.743 27 E HN 0.357 nan 8.360 nan 0.000 0.453 28 K N -0.261 120.141 120.400 0.003 0.000 2.026 28 K HA -0.130 4.194 4.320 0.006 0.000 0.208 28 K C 2.179 178.803 176.600 0.041 0.000 1.048 28 K CA 1.370 57.671 56.287 0.023 0.000 0.929 28 K CB -0.220 32.304 32.500 0.041 0.000 0.713 28 K HN 0.187 nan 8.250 nan 0.000 0.439 29 L N 0.698 121.957 121.223 0.059 0.000 2.012 29 L HA -0.233 4.111 4.340 0.006 0.000 0.210 29 L C 2.535 179.434 176.870 0.048 0.000 1.073 29 L CA 1.202 56.081 54.840 0.065 0.000 0.748 29 L CB -0.612 41.503 42.059 0.093 0.000 0.891 29 L HN 0.309 nan 8.230 nan 0.000 0.431 30 I N -0.816 119.778 120.570 0.040 0.000 2.315 30 I HA -0.161 4.013 4.170 0.006 0.000 0.248 30 I C 2.473 178.609 176.117 0.031 0.000 1.117 30 I CA 1.629 62.954 61.300 0.041 0.000 1.404 30 I CB -0.343 37.682 38.000 0.041 0.000 1.071 30 I HN 0.054 nan 8.210 nan 0.000 0.419 31 A N 0.103 122.936 122.820 0.022 0.000 2.070 31 A HA -0.160 4.164 4.320 0.006 0.000 0.220 31 A C 2.076 179.671 177.584 0.019 0.000 1.159 31 A CA 1.733 53.780 52.037 0.017 0.000 0.656 31 A CB -0.682 18.325 19.000 0.011 0.000 0.800 31 A HN 0.565 nan 8.150 nan 0.000 0.453 32 E N -1.675 118.540 120.200 0.024 0.000 2.479 32 E HA 0.299 4.653 4.350 0.006 0.000 0.193 32 E C 1.132 177.746 176.600 0.023 0.000 1.049 32 E CA 0.741 57.155 56.400 0.023 0.000 0.870 32 E CB 0.018 29.733 29.700 0.026 0.000 0.944 32 E HN 0.667 nan 8.360 nan 0.000 0.492 33 G N -0.841 107.976 108.800 0.027 0.000 2.201 33 G HA2 -0.213 3.751 3.960 0.006 0.000 0.212 33 G HA3 -0.213 3.751 3.960 0.006 0.000 0.212 33 G C 0.417 175.339 174.900 0.037 0.000 0.994 33 G CA -0.060 45.058 45.100 0.029 0.000 0.644 33 G HN 0.501 nan 8.290 nan 0.000 0.508 34 A N 0.196 123.041 122.820 0.041 0.000 2.340 34 A HA 0.673 4.997 4.320 0.006 0.000 0.268 34 A C 0.275 177.901 177.584 0.070 0.000 1.100 34 A CA -0.007 52.058 52.037 0.046 0.000 0.803 34 A CB 0.413 19.439 19.000 0.044 0.000 1.043 34 A HN 0.410 nan 8.150 nan 0.000 0.488 35 E N 0.526 120.767 120.200 0.069 0.000 2.259 35 E HA 0.417 4.771 4.350 0.006 0.000 0.281 35 E C -1.145 175.476 176.600 0.035 0.000 1.027 35 E CA -0.347 56.117 56.400 0.108 0.000 0.838 35 E CB 1.470 31.212 29.700 0.070 0.000 1.066 35 E HN 0.345 nan 8.360 nan 0.000 0.401 36 V N 5.006 124.974 119.914 0.090 0.000 2.357 36 V HA 0.276 4.400 4.120 0.006 0.000 0.284 36 V C -0.220 175.867 176.094 -0.012 0.000 1.018 36 V CA -0.875 61.459 62.300 0.056 0.000 0.841 36 V CB 1.101 32.977 31.823 0.089 0.000 0.991 36 V HN 0.538 nan 8.190 nan 0.000 0.437 37 R N 5.240 125.671 120.500 -0.114 0.000 2.247 37 R HA 0.417 4.761 4.340 0.006 0.000 0.329 37 R C -2.861 173.457 176.300 0.029 0.000 1.014 37 R CA -2.575 53.413 56.100 -0.186 0.000 0.907 37 R CB 0.981 31.092 30.300 -0.314 0.000 1.146 37 R HN 0.380 nan 8.270 nan 0.000 0.499 38 P HA 0.115 nan 4.420 nan 0.000 0.275 38 P C -0.434 176.979 177.300 0.189 0.000 1.227 38 P CA -0.401 62.852 63.100 0.254 0.000 0.781 38 P CB 1.140 33.003 31.700 0.271 0.000 0.906 39 V N 3.843 123.897 119.914 0.233 0.000 2.686 39 V HA 0.710 4.834 4.120 0.006 0.000 0.306 39 V C -1.003 175.246 176.094 0.258 0.000 1.065 39 V CA -0.986 61.413 62.300 0.166 0.000 0.894 39 V CB 2.116 33.975 31.823 0.060 0.000 1.004 39 V HN 0.408 nan 8.190 nan 0.000 0.424 40 V N 2.966 123.016 119.914 0.226 0.000 2.680 40 V HA 0.625 4.749 4.120 0.006 0.000 0.309 40 V C 0.874 177.109 176.094 0.234 0.000 1.052 40 V CA 0.309 62.801 62.300 0.320 0.000 0.908 40 V CB 1.306 33.341 31.823 0.353 0.000 1.001 40 V HN 0.869 nan 8.190 nan 0.000 0.431 41 S N 1.890 117.754 115.700 0.273 0.000 2.537 41 S HA 0.116 4.590 4.470 0.006 0.000 0.240 41 S C -0.080 174.528 174.600 0.012 0.000 0.981 41 S CA 1.357 59.635 58.200 0.130 0.000 0.948 41 S CB -0.572 62.739 63.200 0.185 0.000 0.759 41 S HN 0.793 nan 8.310 nan 0.000 0.531 56 E N -0.022 120.093 120.200 -0.141 0.000 2.122 56 E HA -0.005 4.349 4.350 0.006 0.000 0.190 56 E C 1.662 178.209 176.600 -0.088 0.000 0.977 56 E CA 1.630 57.984 56.400 -0.076 0.000 0.820 56 E CB -0.618 29.103 29.700 0.035 0.000 0.770 56 E HN 1.336 nan 8.360 nan 0.000 0.462 57 W N -0.029 121.229 121.300 -0.070 0.000 2.436 57 W HA 0.018 4.684 4.660 0.010 0.000 0.284 57 W C 1.805 178.259 176.519 -0.109 0.000 1.225 57 W CA 0.987 58.288 57.345 -0.073 0.000 1.271 57 W CB -0.929 28.497 29.460 -0.057 0.000 1.114 57 W HN 0.246 nan 8.180 nan 0.000 0.559 58 I N 2.595 122.443 120.570 -1.203 0.000 2.252 58 I HA -0.224 3.950 4.170 0.006 0.000 0.245 58 I C 2.446 178.288 176.117 -0.460 0.000 1.102 58 I CA 1.572 62.232 61.300 -1.067 0.000 1.385 58 I CB -0.445 36.748 38.000 -1.345 0.000 1.064 58 I HN -0.164 nan 8.210 nan 0.000 0.414 59 K N 0.296 120.479 120.400 -0.361 0.000 2.097 59 K HA -0.240 4.083 4.320 0.006 0.000 0.206 59 K C 2.210 178.733 176.600 -0.128 0.000 1.049 59 K CA 1.558 57.724 56.287 -0.201 0.000 0.933 59 K CB -0.300 32.104 32.500 -0.160 0.000 0.717 59 K HN 0.341 nan 8.250 nan 0.000 0.442 60 K N 1.453 121.792 120.400 -0.102 0.000 2.057 60 K HA -0.071 4.253 4.320 0.006 0.000 0.206 60 K C 2.048 178.621 176.600 -0.044 0.000 1.050 60 K CA 0.924 57.184 56.287 -0.045 0.000 0.935 60 K CB -0.001 32.501 32.500 0.002 0.000 0.715 60 K HN 0.035 nan 8.250 nan 0.000 0.439 61 I N 1.018 121.549 120.570 -0.065 0.000 2.315 61 I HA -0.227 3.947 4.170 0.006 0.000 0.248 61 I C 1.881 177.978 176.117 -0.033 0.000 1.117 61 I CA 1.312 62.579 61.300 -0.056 0.000 1.404 61 I CB -0.104 37.825 38.000 -0.118 0.000 1.071 61 I HN 0.275 nan 8.210 nan 0.000 0.419 62 E N 0.211 120.372 120.200 -0.065 0.000 2.208 62 E HA -0.245 4.109 4.350 0.006 0.000 0.193 62 E C 1.972 178.549 176.600 -0.038 0.000 0.988 62 E CA 0.836 57.215 56.400 -0.035 0.000 0.828 62 E CB 0.004 29.664 29.700 -0.067 0.000 0.763 62 E HN 0.496 nan 8.360 nan 0.000 0.478 63 E N 1.107 121.277 120.200 -0.050 0.000 2.086 63 E HA -0.129 4.225 4.350 0.006 0.000 0.190 63 E C 2.111 178.688 176.600 -0.038 0.000 0.975 63 E CA 0.419 56.789 56.400 -0.050 0.000 0.813 63 E CB 0.069 29.740 29.700 -0.048 0.000 0.768 63 E HN 0.189 nan 8.360 nan 0.000 0.457 64 I N 1.708 122.264 120.570 -0.023 0.000 2.099 64 I HA -0.181 3.993 4.170 0.006 0.000 0.239 64 I C 1.795 177.913 176.117 0.002 0.000 1.066 64 I CA 1.394 62.687 61.300 -0.012 0.000 1.324 64 I CB -0.624 37.371 38.000 -0.008 0.000 1.037 64 I HN 0.230 nan 8.210 nan 0.000 0.401 65 T N -1.289 113.284 114.554 0.033 0.000 2.849 65 T HA 0.287 4.641 4.350 0.006 0.000 0.284 65 T C 0.956 175.658 174.700 0.004 0.000 1.004 65 T CA -0.224 61.935 62.100 0.098 0.000 1.021 65 T CB 1.534 70.534 68.868 0.221 0.000 1.013 65 T HN 0.327 nan 8.240 nan 0.000 0.527 66 G N 0.181 108.889 108.800 -0.154 0.000 3.181 66 G HA2 0.319 4.283 3.960 0.006 0.000 0.219 66 G HA3 0.319 4.283 3.960 0.006 0.000 0.219 66 G C -0.276 174.272 174.900 -0.586 0.000 1.182 66 G CA -0.469 44.364 45.100 -0.446 0.000 0.791 66 G HN 0.615 nan 8.290 nan 0.000 0.537 67 F N 0.684 120.628 119.950 -0.009 0.000 2.495 67 F HA 0.428 4.954 4.527 -0.001 0.000 0.327 67 F C 0.519 176.309 175.800 -0.016 0.000 1.103 67 F CA -1.358 56.638 58.000 -0.007 0.000 0.949 67 F CB 1.518 40.522 39.000 0.007 0.000 1.142 67 F HN -0.311 nan 8.300 nan 0.000 0.457 68 K N 2.072 122.560 120.400 0.145 0.000 2.451 68 K HA 0.329 4.652 4.320 0.006 0.000 0.280 68 K C 0.062 176.718 176.600 0.093 0.000 1.020 68 K CA -0.156 56.173 56.287 0.071 0.000 1.008 68 K CB 0.759 33.284 32.500 0.040 0.000 0.917 68 K HN 0.769 nan 8.250 nan 0.000 0.478 69 A N 4.310 127.159 122.820 0.047 0.000 2.511 69 A HA 0.084 4.408 4.320 0.006 0.000 0.242 69 A C 0.423 178.034 177.584 0.046 0.000 1.069 69 A CA -0.280 51.791 52.037 0.057 0.000 0.763 69 A CB -0.219 18.796 19.000 0.026 0.000 1.001 69 A HN 0.718 nan 8.150 nan 0.000 0.498 70 I N 2.421 123.021 120.570 0.050 0.000 2.598 70 I HA 0.005 4.179 4.170 0.006 0.000 0.284 70 I C 0.820 176.961 176.117 0.040 0.000 1.140 70 I CA 0.276 61.596 61.300 0.034 0.000 1.420 70 I CB 0.553 38.564 38.000 0.019 0.000 1.387 70 I HN 0.881 nan 8.210 nan 0.000 0.553 71 N N 2.957 121.674 118.700 0.028 0.000 2.184 71 N HA 0.052 4.796 4.740 0.006 0.000 0.234 71 N C -0.502 175.013 175.510 0.010 0.000 1.282 71 N CA -0.396 52.674 53.050 0.033 0.000 0.877 71 N CB 0.535 39.046 38.487 0.041 0.000 1.184 71 N HN 0.467 nan 8.380 nan 0.000 0.510 72 S N -1.055 114.646 115.700 0.002 0.000 2.570 72 S HA 0.541 5.015 4.470 0.006 0.000 0.286 72 S C 0.751 175.342 174.600 -0.014 0.000 1.099 72 S CA -0.882 57.312 58.200 -0.010 0.000 0.913 72 S CB 1.009 64.210 63.200 0.000 0.000 1.085 72 S HN -0.026 nan 8.310 nan 0.000 0.480 73 I N 1.393 121.950 120.570 -0.021 0.000 2.361 73 I HA -0.129 4.044 4.170 0.006 0.000 0.251 73 I C 2.048 178.159 176.117 -0.010 0.000 1.133 73 I CA 0.996 62.286 61.300 -0.018 0.000 1.413 73 I CB -0.195 37.794 38.000 -0.018 0.000 1.073 73 I HN 0.578 nan 8.210 nan 0.000 0.424 74 V N 0.516 120.427 119.914 -0.006 0.000 2.548 74 V HA -0.116 4.007 4.120 0.006 0.000 0.249 74 V C 2.418 178.512 176.094 -0.001 0.000 1.055 74 V CA 1.909 64.208 62.300 -0.002 0.000 1.065 74 V CB -0.858 30.966 31.823 0.001 0.000 0.681 74 V HN 0.558 nan 8.190 nan 0.000 0.462 75 G N -0.703 108.097 108.800 -0.000 0.000 2.534 75 G HA2 -0.025 3.939 3.960 0.006 0.000 0.217 75 G HA3 -0.025 3.939 3.960 0.006 0.000 0.217 75 G C 1.592 176.490 174.900 -0.004 0.000 1.128 75 G CA 0.864 45.964 45.100 0.001 0.000 0.784 75 G HN 0.572 nan 8.290 nan 0.000 0.542 76 A N 0.726 123.541 122.820 -0.008 0.000 1.975 76 A HA 0.196 4.520 4.320 0.006 0.000 0.215 76 A C 2.008 179.584 177.584 -0.014 0.000 1.170 76 A CA 1.277 53.305 52.037 -0.015 0.000 0.656 76 A CB -0.146 18.842 19.000 -0.020 0.000 0.821 76 A HN 0.374 nan 8.150 nan 0.000 0.449 77 E N 0.020 120.214 120.200 -0.009 0.000 2.070 77 E HA -0.192 4.162 4.350 0.006 0.000 0.197 77 E C -0.726 175.870 176.600 -0.007 0.000 1.004 77 E CA 1.673 58.069 56.400 -0.006 0.000 0.805 77 E CB -1.067 28.631 29.700 -0.003 0.000 0.744 77 E HN 0.448 nan 8.360 nan 0.000 0.451 78 P HA -0.153 nan 4.420 nan 0.000 0.222 78 P C 0.992 178.285 177.300 -0.011 0.000 1.142 78 P CA 0.786 63.882 63.100 -0.006 0.000 0.788 78 P CB 0.056 31.754 31.700 -0.004 0.000 0.767 79 L N -1.185 120.029 121.223 -0.016 0.000 2.450 79 L HA -0.032 4.312 4.340 0.006 0.000 0.224 79 L C 2.130 178.989 176.870 -0.017 0.000 1.149 79 L CA 1.539 56.366 54.840 -0.023 0.000 0.816 79 L CB -1.683 40.358 42.059 -0.030 0.000 0.932 79 L HN 0.008 nan 8.230 nan 0.000 0.449 80 G N -0.187 108.606 108.800 -0.011 0.000 2.557 80 G HA2 -0.043 3.921 3.960 0.006 0.000 0.213 80 G HA3 -0.043 3.921 3.960 0.006 0.000 0.213 80 G C -0.787 174.110 174.900 -0.005 0.000 1.221 80 G CA 0.647 45.743 45.100 -0.006 0.000 0.832 80 G HN 0.337 nan 8.290 nan 0.000 0.556 81 P HA 0.149 nan 4.420 nan 0.000 0.221 81 P C 1.093 178.391 177.300 -0.003 0.000 1.155 81 P CA 1.216 64.315 63.100 -0.002 0.000 0.812 81 P CB 0.347 32.047 31.700 -0.001 0.000 0.801 82 K N -0.245 120.153 120.400 -0.004 0.000 2.286 82 K HA 0.247 4.571 4.320 0.006 0.000 0.203 82 K C 1.331 177.928 176.600 -0.006 0.000 1.078 82 K CA 0.549 56.834 56.287 -0.003 0.000 0.957 82 K CB 0.296 32.795 32.500 -0.001 0.000 1.018 82 K HN 0.129 nan 8.250 nan 0.000 0.484 83 I N 0.498 121.062 120.570 -0.011 0.000 2.954 83 I HA 0.371 4.545 4.170 0.006 0.000 0.312 83 I C -2.735 173.365 176.117 -0.028 0.000 1.391 83 I CA -2.234 59.055 61.300 -0.018 0.000 0.906 83 I CB 0.632 38.620 38.000 -0.021 0.000 2.079 83 I HN -0.222 nan 8.210 nan 0.000 0.618 84 P HA 0.239 nan 4.420 nan 0.000 0.271 84 P C -0.304 176.975 177.300 -0.034 0.000 1.218 84 P CA 0.118 63.203 63.100 -0.024 0.000 0.780 84 P CB 1.566 33.257 31.700 -0.015 0.000 0.901 85 L N 1.681 122.880 121.223 -0.040 0.000 2.431 85 L HA 0.279 4.623 4.340 0.006 0.000 0.260 85 L C 1.669 178.520 176.870 -0.032 0.000 1.098 85 L CA -0.422 54.390 54.840 -0.047 0.000 0.800 85 L CB 0.248 42.271 42.059 -0.059 0.000 1.210 85 L HN 0.286 nan 8.230 nan 0.000 0.465 86 D N -0.891 119.490 120.400 -0.032 0.000 2.271 86 D HA 0.030 4.674 4.640 0.006 0.000 0.206 86 D C 0.162 176.450 176.300 -0.020 0.000 0.967 86 D CA 0.781 54.768 54.000 -0.021 0.000 0.867 86 D CB 0.663 41.450 40.800 -0.020 0.000 0.960 86 D HN 0.443 nan 8.370 nan 0.000 0.509 90 I N 3.301 123.506 120.570 -0.609 0.000 2.439 90 I HA 0.872 5.046 4.170 0.006 0.000 0.285 90 I C -0.076 175.737 176.117 -0.507 0.000 1.021 90 I CA -0.558 60.400 61.300 -0.570 0.000 1.091 90 I CB 1.882 39.617 38.000 -0.442 0.000 1.242 90 I HN 0.781 nan 8.210 nan 0.000 0.439 91 A N 7.609 130.101 122.820 -0.546 0.000 2.485 91 A HA 0.764 5.088 4.320 0.006 0.000 0.285 91 A C -3.014 174.493 177.584 -0.129 0.000 1.045 91 A CA -1.157 50.702 52.037 -0.297 0.000 0.792 91 A CB 1.370 20.197 19.000 -0.287 0.000 1.307 91 A HN 0.337 nan 8.150 nan 0.000 0.406 92 P HA 0.377 nan 4.420 nan 0.000 0.276 92 P C -0.606 176.684 177.300 -0.017 0.000 1.252 92 P CA -0.498 62.622 63.100 0.034 0.000 0.802 92 P CB 0.824 32.604 31.700 0.134 0.000 1.035 93 L N 2.384 123.582 121.223 -0.041 0.000 2.277 93 L HA 0.266 4.610 4.340 0.006 0.000 0.284 93 L C 0.372 177.241 176.870 -0.002 0.000 1.028 93 L CA -0.351 54.457 54.840 -0.053 0.000 0.835 93 L CB 0.675 42.673 42.059 -0.102 0.000 1.215 93 L HN 0.525 nan 8.230 nan 0.000 0.425 94 T N 0.836 115.403 114.554 0.022 0.000 2.748 94 T HA 0.140 4.494 4.350 0.006 0.000 0.304 94 T C 1.458 176.172 174.700 0.022 0.000 1.041 94 T CA 0.048 62.167 62.100 0.031 0.000 1.033 94 T CB 1.204 70.097 68.868 0.042 0.000 0.995 94 T HN 0.663 nan 8.240 nan 0.000 0.536 95 G N 0.542 109.355 108.800 0.021 0.000 2.422 95 G HA2 -0.259 3.704 3.960 0.006 0.000 0.218 95 G HA3 -0.259 3.704 3.960 0.006 0.000 0.218 95 G C 1.513 176.428 174.900 0.026 0.000 1.146 95 G CA 0.885 45.996 45.100 0.019 0.000 0.769 95 G HN 0.834 nan 8.290 nan 0.000 0.547 96 N N 0.271 118.988 118.700 0.027 0.000 2.058 96 N HA -0.058 4.686 4.740 0.006 0.000 0.191 96 N C 1.517 177.050 175.510 0.038 0.000 1.037 96 N CA 1.085 54.153 53.050 0.031 0.000 0.848 96 N CB -0.157 38.349 38.487 0.031 0.000 1.021 96 N HN 0.232 nan 8.380 nan 0.000 0.422 100 K N 0.498 120.942 120.400 0.074 0.000 2.103 100 K HA -0.023 4.301 4.320 0.006 0.000 0.207 100 K C 1.728 178.411 176.600 0.139 0.000 1.048 100 K CA 1.785 58.121 56.287 0.081 0.000 0.930 100 K CB -0.359 32.182 32.500 0.069 0.000 0.716 100 K HN 0.426 nan 8.250 nan 0.000 0.444 101 F N 1.905 121.840 119.950 -0.024 0.000 2.102 101 F HA -0.152 4.379 4.527 0.007 0.000 0.298 101 F C 2.237 178.020 175.800 -0.028 0.000 1.105 101 F CA 1.228 59.207 58.000 -0.035 0.000 1.239 101 F CB -0.741 38.226 39.000 -0.054 0.000 0.991 101 F HN -0.027 nan 8.300 nan 0.000 0.474 102 A N -0.259 122.512 122.820 -0.081 0.000 2.019 102 A HA -0.202 4.122 4.320 0.006 0.000 0.219 102 A C 1.783 179.295 177.584 -0.120 0.000 1.164 102 A CA 1.890 53.822 52.037 -0.175 0.000 0.644 102 A CB -0.963 17.992 19.000 -0.074 0.000 0.805 102 A HN 0.568 nan 8.150 nan 0.000 0.449 103 N N -1.088 117.581 118.700 -0.051 0.000 2.280 103 N HA 0.451 5.195 4.740 0.006 0.000 0.192 103 N C 0.253 175.748 175.510 -0.025 0.000 1.109 103 N CA 0.648 53.678 53.050 -0.033 0.000 0.855 103 N CB 0.322 38.804 38.487 -0.008 0.000 0.974 103 N HN 0.692 nan 8.380 nan 0.000 0.482 107 D N 1.816 122.218 120.400 0.004 0.000 2.400 107 D HA 0.366 5.010 4.640 0.006 0.000 0.243 107 D C 0.536 176.818 176.300 -0.030 0.000 1.184 107 D CA 0.090 54.085 54.000 -0.009 0.000 0.853 107 D CB -0.113 40.686 40.800 -0.001 0.000 0.944 107 D HN 0.648 nan 8.370 nan 0.000 0.501 108 S N -2.120 113.559 115.700 -0.035 0.000 2.550 108 S HA 0.520 4.994 4.470 0.006 0.000 0.270 108 S C -2.490 172.080 174.600 -0.051 0.000 1.145 108 S CA -1.220 56.945 58.200 -0.059 0.000 0.852 108 S CB 2.107 65.275 63.200 -0.052 0.000 1.119 108 S HN -0.264 nan 8.310 nan 0.000 0.465 109 P HA -0.057 nan 4.420 nan 0.000 0.215 109 P C 1.577 178.852 177.300 -0.042 0.000 1.153 109 P CA 0.847 63.927 63.100 -0.034 0.000 0.853 109 P CB -0.021 31.669 31.700 -0.016 0.000 0.788 110 V N -0.925 118.961 119.914 -0.046 0.000 2.343 110 V HA -0.182 3.942 4.120 0.006 0.000 0.247 110 V C 1.728 177.727 176.094 -0.158 0.000 1.051 110 V CA 1.291 63.536 62.300 -0.092 0.000 1.036 110 V CB -0.991 30.782 31.823 -0.083 0.000 0.654 110 V HN 0.028 nan 8.190 nan 0.000 0.451 114 A N 0.737 123.476 122.820 -0.135 0.000 1.929 114 A HA -0.019 4.305 4.320 0.006 0.000 0.216 114 A C 1.971 179.580 177.584 0.041 0.000 1.176 114 A CA 2.111 54.062 52.037 -0.145 0.000 0.628 114 A CB -0.436 18.257 19.000 -0.511 0.000 0.816 114 A HN 0.504 nan 8.150 nan 0.000 0.444 115 K N -0.074 120.371 120.400 0.075 0.000 2.057 115 K HA -0.063 4.261 4.320 0.006 0.000 0.206 115 K C 2.043 178.671 176.600 0.048 0.000 1.050 115 K CA 1.200 57.550 56.287 0.106 0.000 0.935 115 K CB -0.322 32.229 32.500 0.086 0.000 0.715 115 K HN 0.331 nan 8.250 nan 0.000 0.439 116 A N 0.434 123.265 122.820 0.018 0.000 2.070 116 A HA -0.092 4.232 4.320 0.006 0.000 0.220 116 A C 1.977 179.564 177.584 0.004 0.000 1.159 116 A CA 1.886 53.926 52.037 0.005 0.000 0.656 116 A CB -0.562 18.433 19.000 -0.007 0.000 0.800 116 A HN 0.431 nan 8.150 nan 0.000 0.453 117 T N 0.030 114.587 114.554 0.005 0.000 2.894 117 T HA 0.062 4.416 4.350 0.006 0.000 0.258 117 T C 1.760 176.476 174.700 0.026 0.000 1.043 117 T CA 1.004 63.107 62.100 0.006 0.000 1.141 117 T CB -0.271 68.591 68.868 -0.011 0.000 0.873 117 T HN 0.363 nan 8.240 nan 0.000 0.449 118 L N 1.048 122.300 121.223 0.048 0.000 2.131 118 L HA -0.062 4.282 4.340 0.006 0.000 0.210 118 L C 2.830 179.714 176.870 0.023 0.000 1.092 118 L CA 1.052 55.917 54.840 0.043 0.000 0.759 118 L CB -0.572 41.522 42.059 0.058 0.000 0.903 118 L HN 0.204 nan 8.230 nan 0.000 0.435 119 R N 0.825 121.338 120.500 0.021 0.000 2.140 119 R HA -0.222 4.122 4.340 0.006 0.000 0.250 119 R C 1.233 177.538 176.300 0.009 0.000 1.150 119 R CA 2.071 58.178 56.100 0.012 0.000 0.966 119 R CB -0.147 30.159 30.300 0.010 0.000 0.869 119 R HN 0.436 nan 8.270 nan 0.000 0.445 120 N N -0.768 117.938 118.700 0.010 0.000 2.268 120 N HA 0.077 4.820 4.740 0.006 0.000 0.204 120 N C 0.414 175.932 175.510 0.014 0.000 1.124 120 N CA 0.905 53.960 53.050 0.009 0.000 0.838 120 N CB 1.189 39.680 38.487 0.006 0.000 0.994 120 N HN 0.493 nan 8.380 nan 0.000 0.489 121 G N 0.941 109.752 108.800 0.017 0.000 2.160 121 G HA2 -0.266 3.698 3.960 0.006 0.000 0.251 121 G HA3 -0.266 3.698 3.960 0.006 0.000 0.251 121 G C 0.045 174.969 174.900 0.039 0.000 1.008 121 G CA 0.253 45.367 45.100 0.024 0.000 0.724 121 G HN 0.119 nan 8.290 nan 0.000 0.514 122 K N 0.384 120.807 120.400 0.038 0.000 2.095 122 K HA 0.545 4.869 4.320 0.006 0.000 0.252 122 K C -2.290 174.356 176.600 0.078 0.000 0.977 122 K CA -2.201 54.114 56.287 0.047 0.000 0.900 122 K CB 1.463 33.976 32.500 0.022 0.000 1.060 122 K HN 0.112 nan 8.250 nan 0.000 0.449 123 P HA 0.184 nan 4.420 nan 0.000 0.279 123 P C -0.598 176.774 177.300 0.120 0.000 1.239 123 P CA -0.404 62.816 63.100 0.201 0.000 0.789 123 P CB 0.818 32.619 31.700 0.168 0.000 0.933 124 V N 3.979 123.980 119.914 0.145 0.000 2.487 124 V HA 0.289 4.413 4.120 0.006 0.000 0.298 124 V C 0.141 176.259 176.094 0.040 0.000 1.028 124 V CA -0.707 61.619 62.300 0.042 0.000 0.860 124 V CB 2.248 34.115 31.823 0.073 0.000 0.991 124 V HN 0.260 nan 8.190 nan 0.000 0.427 125 V N 6.528 126.398 119.914 -0.073 0.000 2.448 125 V HA 0.537 4.661 4.120 0.006 0.000 0.295 125 V C -0.343 175.595 176.094 -0.259 0.000 1.025 125 V CA -0.483 61.752 62.300 -0.107 0.000 0.859 125 V CB 1.766 33.529 31.823 -0.099 0.000 0.988 125 V HN 0.629 nan 8.190 nan 0.000 0.431 126 L N 4.046 125.061 121.223 -0.348 0.000 2.346 126 L HA 0.832 5.176 4.340 0.006 0.000 0.276 126 L C 0.123 176.825 176.870 -0.280 0.000 1.006 126 L CA -0.691 53.892 54.840 -0.427 0.000 0.817 126 L CB 1.972 43.597 42.059 -0.724 0.000 1.272 126 L HN 0.694 nan 8.230 nan 0.000 0.421 127 A N 3.428 126.128 122.820 -0.199 0.000 2.316 127 A HA 0.509 4.833 4.320 0.006 0.000 0.324 127 A C -0.427 177.134 177.584 -0.038 0.000 1.375 127 A CA -0.426 51.568 52.037 -0.072 0.000 0.882 127 A CB 1.093 20.044 19.000 -0.083 0.000 1.152 127 A HN 0.478 nan 8.150 nan 0.000 0.512 128 V N 2.708 122.632 119.914 0.018 0.000 2.924 128 V HA 0.612 4.736 4.120 0.006 0.000 0.305 128 V C 0.449 176.551 176.094 0.013 0.000 1.073 128 V CA 0.831 63.129 62.300 -0.002 0.000 1.098 128 V CB 1.718 33.510 31.823 -0.051 0.000 1.000 128 V HN 1.083 nan 8.190 nan 0.000 0.484 129 S N 3.833 119.540 115.700 0.010 0.000 2.397 129 S HA 0.437 4.911 4.470 0.006 0.000 0.190 129 S C -0.717 173.897 174.600 0.023 0.000 1.100 129 S CA -0.017 58.201 58.200 0.030 0.000 1.150 129 S CB 0.478 63.706 63.200 0.048 0.000 1.302 129 S HN 1.204 nan 8.310 nan 0.000 0.417 130 T N 2.572 117.135 114.554 0.015 0.000 2.993 130 T HA 0.359 4.713 4.350 0.006 0.000 0.312 130 T C 0.463 175.171 174.700 0.014 0.000 1.115 130 T CA -0.560 61.547 62.100 0.012 0.000 1.027 130 T CB 0.861 69.732 68.868 0.004 0.000 1.116 130 T HN 0.579 nan 8.240 nan 0.000 0.464 131 N N 2.377 121.086 118.700 0.015 0.000 2.515 131 N HA 0.029 4.772 4.740 0.006 0.000 0.191 131 N C 0.356 175.872 175.510 0.010 0.000 1.182 131 N CA 0.404 53.464 53.050 0.015 0.000 0.879 131 N CB 0.105 38.600 38.487 0.014 0.000 0.984 131 N HN 0.673 nan 8.380 nan 0.000 0.453 132 D N -2.318 118.085 120.400 0.006 0.000 2.540 132 D HA 0.275 4.919 4.640 0.006 0.000 0.229 132 D C 1.218 177.516 176.300 -0.003 0.000 1.250 132 D CA -0.158 53.843 54.000 0.002 0.000 0.817 132 D CB -0.232 40.570 40.800 0.002 0.000 1.060 132 D HN 0.138 nan 8.370 nan 0.000 0.508 133 A N 0.682 123.497 122.820 -0.008 0.000 1.986 133 A HA -0.071 4.253 4.320 0.006 0.000 0.220 133 A C 1.882 179.458 177.584 -0.015 0.000 1.171 133 A CA 1.039 53.060 52.037 -0.028 0.000 0.640 133 A CB -0.535 18.435 19.000 -0.051 0.000 0.811 133 A HN 0.358 nan 8.150 nan 0.000 0.451 134 L N -1.452 119.774 121.223 0.004 0.000 2.700 134 L HA 0.285 4.629 4.340 0.006 0.000 0.234 134 L C 1.508 178.381 176.870 0.004 0.000 1.156 134 L CA -0.035 54.811 54.840 0.010 0.000 0.946 134 L CB 0.162 42.235 42.059 0.024 0.000 1.216 134 L HN 0.420 nan 8.230 nan 0.000 0.493 135 G N -0.384 108.416 108.800 0.001 0.000 3.271 135 G HA2 0.237 4.201 3.960 0.006 0.000 0.174 135 G HA3 0.237 4.201 3.960 0.006 0.000 0.174 135 G C 0.805 175.703 174.900 -0.003 0.000 1.385 135 G CA -0.485 44.615 45.100 -0.001 0.000 0.979 135 G HN -0.016 nan 8.290 nan 0.000 0.610 136 L N 0.437 121.658 121.223 -0.002 0.000 2.187 136 L HA -0.065 4.279 4.340 0.006 0.000 0.213 136 L C 2.290 179.157 176.870 -0.005 0.000 1.100 136 L CA 0.710 55.548 54.840 -0.003 0.000 0.765 136 L CB -0.114 41.945 42.059 -0.001 0.000 0.904 136 L HN 0.286 nan 8.230 nan 0.000 0.437 137 N N -0.009 118.687 118.700 -0.006 0.000 2.412 137 N HA -0.028 4.716 4.740 0.006 0.000 0.184 137 N C 1.743 177.242 175.510 -0.019 0.000 1.101 137 N CA 0.799 53.844 53.050 -0.008 0.000 0.881 137 N CB 0.211 38.694 38.487 -0.006 0.000 0.969 137 N HN 0.283 nan 8.380 nan 0.000 0.459 138 G N 0.484 109.272 108.800 -0.020 0.000 2.476 138 G HA2 -0.214 3.750 3.960 0.006 0.000 0.218 138 G HA3 -0.214 3.750 3.960 0.006 0.000 0.218 138 G C 1.635 176.518 174.900 -0.029 0.000 1.164 138 G CA 0.949 46.032 45.100 -0.027 0.000 0.768 138 G HN 0.198 nan 8.290 nan 0.000 0.560 139 V N 1.641 121.542 119.914 -0.020 0.000 2.332 139 V HA -0.248 3.876 4.120 0.006 0.000 0.248 139 V C 2.704 178.784 176.094 -0.023 0.000 1.055 139 V CA 2.011 64.298 62.300 -0.021 0.000 1.038 139 V CB -0.503 31.310 31.823 -0.016 0.000 0.651 139 V HN 0.355 nan 8.190 nan 0.000 0.450 140 N N -0.060 118.630 118.700 -0.016 0.000 2.084 140 N HA -0.052 4.692 4.740 0.006 0.000 0.190 140 N C 1.076 176.589 175.510 0.005 0.000 1.030 140 N CA 0.759 53.804 53.050 -0.008 0.000 0.849 140 N CB -0.382 38.108 38.487 0.006 0.000 1.012 140 N HN 0.415 nan 8.380 nan 0.000 0.423 147 T N 2.288 116.799 114.554 -0.071 0.000 2.909 147 T HA 0.354 4.708 4.350 0.006 0.000 0.289 147 T C 0.116 174.737 174.700 -0.132 0.000 1.005 147 T CA -0.130 61.909 62.100 -0.102 0.000 1.084 147 T CB 0.874 69.662 68.868 -0.134 0.000 0.975 147 T HN 0.335 nan 8.240 nan 0.000 0.509 148 K N 3.165 123.501 120.400 -0.108 0.000 2.484 148 K HA -0.004 4.320 4.320 0.006 0.000 0.280 148 K C 0.556 177.071 176.600 -0.142 0.000 1.013 148 K CA -0.012 56.213 56.287 -0.103 0.000 1.029 148 K CB 0.111 32.579 32.500 -0.054 0.000 0.902 148 K HN 0.576 nan 8.250 nan 0.000 0.481 149 N N 0.504 119.092 118.700 -0.187 0.000 2.850 149 N HA -0.205 4.539 4.740 0.006 0.000 0.249 149 N C -0.777 174.539 175.510 -0.322 0.000 1.060 149 N CA 1.095 54.055 53.050 -0.150 0.000 0.825 149 N CB -1.253 37.237 38.487 0.005 0.000 1.132 149 N HN 0.488 nan 8.380 nan 0.000 0.564 150 I N 0.610 120.830 120.570 -0.583 0.000 2.433 150 I HA 0.406 4.579 4.170 0.006 0.000 0.292 150 I C -0.496 175.228 176.117 -0.655 0.000 1.001 150 I CA -0.733 60.315 61.300 -0.420 0.000 1.119 150 I CB 1.165 39.060 38.000 -0.176 0.000 1.289 150 I HN -0.143 nan 8.210 nan 0.000 0.438 151 Y N 4.618 124.926 120.300 0.013 0.000 2.545 151 Y HA 0.578 5.132 4.550 0.006 0.000 0.348 151 Y C -0.828 175.068 175.900 -0.006 0.000 1.002 151 Y CA -0.849 57.300 58.100 0.082 0.000 1.039 151 Y CB 1.916 40.398 38.460 0.037 0.000 1.271 151 Y HN 0.261 nan 8.280 nan 0.000 0.467 152 F N 1.106 121.186 119.950 0.217 0.000 2.507 152 F HA 0.499 5.031 4.527 0.008 0.000 0.325 152 F C -0.090 175.811 175.800 0.168 0.000 1.116 152 F CA -1.245 56.871 58.000 0.194 0.000 0.930 152 F CB 1.678 40.866 39.000 0.315 0.000 1.146 152 F HN 0.280 nan 8.300 nan 0.000 0.447 153 V N 4.337 124.399 119.914 0.247 0.000 2.585 153 V HA 0.344 4.468 4.120 0.006 0.000 0.296 153 V C -2.379 173.874 176.094 0.265 0.000 1.035 153 V CA -1.686 60.716 62.300 0.170 0.000 1.084 153 V CB 0.411 32.265 31.823 0.052 0.000 0.953 153 V HN 0.511 nan 8.190 nan 0.000 0.483 154 P HA 0.151 nan 4.420 nan 0.000 0.263 154 P C -0.896 176.441 177.300 0.063 0.000 1.168 154 P CA 0.770 63.861 63.100 -0.015 0.000 0.759 154 P CB -0.092 31.551 31.700 -0.095 0.000 0.782 155 F N 0.629 120.592 119.950 0.021 0.000 2.664 155 F HA 0.929 5.460 4.527 0.006 0.000 0.317 155 F C 0.047 175.864 175.800 0.029 0.000 1.108 155 F CA -0.852 57.167 58.000 0.033 0.000 0.957 155 F CB 1.161 40.202 39.000 0.069 0.000 1.365 155 F HN 0.518 nan 8.300 nan 0.000 0.475 156 G N -0.080 108.920 108.800 0.334 0.000 2.490 156 G HA2 0.364 4.328 3.960 0.006 0.000 0.308 156 G HA3 0.364 4.328 3.960 0.006 0.000 0.308 156 G C -2.166 172.910 174.900 0.294 0.000 1.286 156 G CA -1.130 44.134 45.100 0.274 0.000 0.825 156 G HN 0.784 nan 8.290 nan 0.000 0.479 157 Q N 0.670 120.652 119.800 0.304 0.000 2.311 157 Q HA 0.168 4.512 4.340 0.006 0.000 0.272 157 Q C 0.247 176.451 176.000 0.340 0.000 1.012 157 Q CA 0.265 56.230 55.803 0.270 0.000 0.891 157 Q CB 1.145 29.999 28.738 0.193 0.000 1.201 157 Q HN 0.684 nan 8.270 nan 0.000 0.391 158 D N 0.700 121.234 120.400 0.223 0.000 2.367 158 D HA 0.098 4.742 4.640 0.006 0.000 0.207 158 D C -0.038 176.370 176.300 0.181 0.000 1.034 158 D CA 0.150 54.282 54.000 0.221 0.000 0.861 158 D CB 0.543 41.436 40.800 0.154 0.000 0.943 158 D HN 0.392 nan 8.370 nan 0.000 0.515 159 A N 0.984 123.861 122.820 0.095 0.000 3.068 159 A HA 0.408 4.732 4.320 0.006 0.000 0.269 159 A C -2.371 175.176 177.584 -0.062 0.000 1.259 159 A CA -0.755 51.291 52.037 0.016 0.000 0.938 159 A CB 0.856 19.875 19.000 0.032 0.000 1.433 159 A HN -0.180 nan 8.150 nan 0.000 0.664 160 P HA -0.187 nan 4.420 nan 0.000 0.217 160 P C 1.167 178.390 177.300 -0.128 0.000 1.148 160 P CA 1.581 64.557 63.100 -0.206 0.000 0.828 160 P CB 0.442 31.887 31.700 -0.426 0.000 0.783 161 E N -1.031 119.103 120.200 -0.111 0.000 2.201 161 E HA 0.047 4.401 4.350 0.006 0.000 0.193 161 E C 1.771 178.346 176.600 -0.042 0.000 0.957 161 E CA 0.580 56.938 56.400 -0.071 0.000 0.858 161 E CB -0.223 29.436 29.700 -0.068 0.000 0.816 161 E HN 0.313 nan 8.360 nan 0.000 0.475 162 K N 0.726 121.106 120.400 -0.033 0.000 2.305 162 K HA 0.052 4.376 4.320 0.006 0.000 0.199 162 K C 0.361 176.955 176.600 -0.009 0.000 1.047 162 K CA 0.657 56.934 56.287 -0.015 0.000 0.976 162 K CB 0.366 32.862 32.500 -0.006 0.000 0.765 162 K HN -0.129 nan 8.250 nan 0.000 0.474 163 K N 0.066 120.460 120.400 -0.010 0.000 3.050 163 K HA 0.157 4.481 4.320 0.006 0.000 0.185 163 K C -2.568 174.029 176.600 -0.004 0.000 1.147 163 K CA -1.048 55.239 56.287 -0.000 0.000 0.916 163 K CB 1.770 34.278 32.500 0.013 0.000 1.119 163 K HN -0.192 nan 8.250 nan 0.000 0.605 164 P HA -0.118 nan 4.420 nan 0.000 0.220 164 P C 0.360 177.659 177.300 -0.001 0.000 1.148 164 P CA 1.106 64.195 63.100 -0.017 0.000 0.803 164 P CB 0.278 31.966 31.700 -0.019 0.000 0.782 165 N N -1.708 116.996 118.700 0.006 0.000 2.280 165 N HA 0.050 4.794 4.740 0.006 0.000 0.192 165 N C 0.684 176.207 175.510 0.023 0.000 1.109 165 N CA 0.256 53.314 53.050 0.013 0.000 0.855 165 N CB -0.164 38.328 38.487 0.007 0.000 0.974 165 N HN 0.056 nan 8.380 nan 0.000 0.482 169 A N 4.580 127.500 122.820 0.166 0.000 2.445 169 A HA 0.668 4.991 4.320 0.006 0.000 0.242 169 A C 0.581 178.217 177.584 0.086 0.000 1.075 169 A CA -0.125 52.017 52.037 0.176 0.000 0.777 169 A CB 0.315 19.396 19.000 0.135 0.000 1.013 169 A HN 0.785 nan 8.150 nan 0.000 0.493 173 L N 1.710 122.898 121.223 -0.058 0.000 2.607 173 L HA 0.156 4.500 4.340 0.006 0.000 0.228 173 L C 2.059 178.908 176.870 -0.034 0.000 1.123 173 L CA 0.003 54.818 54.840 -0.043 0.000 0.890 173 L CB 0.006 42.026 42.059 -0.065 0.000 1.103 173 L HN 0.072 nan 8.230 nan 0.000 0.468 174 L N 0.611 121.797 121.223 -0.061 0.000 2.012 174 L HA -0.215 4.129 4.340 0.006 0.000 0.210 174 L C 2.259 179.131 176.870 0.003 0.000 1.073 174 L CA 2.036 56.849 54.840 -0.045 0.000 0.748 174 L CB -0.257 41.756 42.059 -0.075 0.000 0.891 174 L HN 0.140 nan 8.230 nan 0.000 0.431 175 E N -0.027 120.199 120.200 0.042 0.000 2.077 175 E HA -0.199 4.155 4.350 0.006 0.000 0.193 175 E C 1.974 178.580 176.600 0.010 0.000 0.989 175 E CA 1.484 57.910 56.400 0.043 0.000 0.800 175 E CB -0.489 29.250 29.700 0.066 0.000 0.746 175 E HN 0.531 nan 8.360 nan 0.000 0.452 176 D N -0.456 119.947 120.400 0.004 0.000 2.218 176 D HA -0.076 4.568 4.640 0.006 0.000 0.204 176 D C 1.603 177.886 176.300 -0.028 0.000 0.976 176 D CA 1.147 55.139 54.000 -0.013 0.000 0.853 176 D CB -0.204 40.588 40.800 -0.014 0.000 0.939 176 D HN 0.182 nan 8.370 nan 0.000 0.481 177 T N 0.130 114.668 114.554 -0.026 0.000 2.809 177 T HA -0.050 4.304 4.350 0.006 0.000 0.260 177 T C 2.308 176.965 174.700 -0.070 0.000 1.039 177 T CA 0.482 62.563 62.100 -0.032 0.000 1.141 177 T CB -0.206 68.660 68.868 -0.004 0.000 0.869 177 T HN -0.036 nan 8.240 nan 0.000 0.437 178 V N 1.852 121.731 119.914 -0.058 0.000 2.287 178 V HA -0.158 3.966 4.120 0.006 0.000 0.248 178 V C 2.517 178.559 176.094 -0.087 0.000 1.053 178 V CA 1.527 63.784 62.300 -0.071 0.000 1.027 178 V CB -0.785 31.017 31.823 -0.036 0.000 0.646 178 V HN 0.415 nan 8.190 nan 0.000 0.447 179 L N -0.406 120.779 121.223 -0.063 0.000 2.012 179 L HA -0.180 4.164 4.340 0.006 0.000 0.210 179 L C 2.813 179.625 176.870 -0.097 0.000 1.073 179 L CA 1.558 56.360 54.840 -0.062 0.000 0.748 179 L CB -0.637 41.399 42.059 -0.038 0.000 0.891 179 L HN 0.335 nan 8.230 nan 0.000 0.431 180 E N 0.012 120.142 120.200 -0.116 0.000 2.110 180 E HA -0.187 4.167 4.350 0.006 0.000 0.193 180 E C 2.256 178.674 176.600 -0.304 0.000 0.988 180 E CA 1.335 57.640 56.400 -0.159 0.000 0.804 180 E CB -0.238 29.387 29.700 -0.124 0.000 0.745 180 E HN 0.479 nan 8.360 nan 0.000 0.458 181 A N 1.114 123.688 122.820 -0.411 0.000 1.972 181 A HA -0.110 4.214 4.320 0.006 0.000 0.219 181 A C 2.342 179.683 177.584 -0.405 0.000 1.169 181 A CA 0.877 52.469 52.037 -0.742 0.000 0.635 181 A CB -0.644 18.027 19.000 -0.549 0.000 0.810 181 A HN 0.183 nan 8.150 nan 0.000 0.446 182 L N -1.147 119.948 121.223 -0.214 0.000 2.191 182 L HA -0.184 4.160 4.340 0.006 0.000 0.212 182 L C 2.305 179.115 176.870 -0.101 0.000 1.103 182 L CA 1.127 55.896 54.840 -0.117 0.000 0.769 182 L CB -0.319 41.694 42.059 -0.076 0.000 0.908 182 L HN 0.463 nan 8.230 nan 0.000 0.438 183 Q N -0.396 119.327 119.800 -0.128 0.000 2.320 183 Q HA 0.147 4.491 4.340 0.006 0.000 0.201 183 Q C 1.136 177.088 176.000 -0.080 0.000 0.910 183 Q CA 0.413 56.165 55.803 -0.085 0.000 0.946 183 Q CB 0.648 29.344 28.738 -0.071 0.000 1.062 183 Q HN 0.499 nan 8.270 nan 0.000 0.503 184 G N 1.543 110.264 108.800 -0.132 0.000 2.176 184 G HA2 -0.230 3.733 3.960 0.006 0.000 0.252 184 G HA3 -0.230 3.733 3.960 0.006 0.000 0.252 184 G C -0.324 174.571 174.900 -0.008 0.000 1.024 184 G CA 0.122 45.207 45.100 -0.026 0.000 0.755 184 G HN 0.044 nan 8.290 nan 0.000 0.507 185 K N -0.384 119.891 120.400 -0.209 0.000 2.318 185 K HA 0.574 4.898 4.320 0.006 0.000 0.249 185 K C -0.160 176.377 176.600 -0.105 0.000 0.942 185 K CA -1.206 55.045 56.287 -0.060 0.000 0.808 185 K CB 1.785 34.253 32.500 -0.053 0.000 1.189 185 K HN 0.224 nan 8.250 nan 0.000 0.428 186 Q N 2.130 122.030 119.800 0.166 0.000 2.314 186 Q HA 0.192 4.536 4.340 0.006 0.000 0.257 186 Q C -0.758 175.289 176.000 0.078 0.000 0.975 186 Q CA -0.506 55.430 55.803 0.223 0.000 0.933 186 Q CB 0.533 29.438 28.738 0.278 0.000 1.195 186 Q HN 0.529 nan 8.270 nan 0.000 0.426 187 L N 4.093 125.340 121.223 0.039 0.000 2.578 187 L HA 0.055 4.399 4.340 0.006 0.000 0.279 187 L C -0.814 176.064 176.870 0.013 0.000 1.227 187 L CA 1.188 56.033 54.840 0.009 0.000 0.900 187 L CB 0.351 42.410 42.059 -0.001 0.000 1.144 187 L HN 0.643 nan 8.230 nan 0.000 0.496 188 Q N 5.881 125.677 119.800 -0.006 0.000 2.365 188 Q HA 0.583 4.927 4.340 0.006 0.000 0.269 188 Q C -2.208 173.771 176.000 -0.035 0.000 1.061 188 Q CA -1.615 54.175 55.803 -0.020 0.000 0.816 188 Q CB 1.379 30.109 28.738 -0.013 0.000 1.325 188 Q HN 0.595 nan 8.270 nan 0.000 0.446 189 P HA 0.190 nan 4.420 nan 0.000 0.282 189 P C 0.210 177.445 177.300 -0.109 0.000 1.249 189 P CA -0.352 62.704 63.100 -0.073 0.000 0.806 189 P CB 1.463 33.116 31.700 -0.078 0.000 0.984 190 V N 2.234 122.064 119.914 -0.139 0.000 3.354 190 V HA 0.016 4.140 4.120 0.006 0.000 0.258 190 V C 0.457 176.254 176.094 -0.496 0.000 1.159 190 V CA 0.520 62.690 62.300 -0.216 0.000 1.125 190 V CB 0.355 32.110 31.823 -0.114 0.000 0.774 190 V HN 0.301 nan 8.190 nan 0.000 0.464 191 V N 2.817 122.491 119.914 -0.399 0.000 2.328 191 V HA 0.498 4.622 4.120 0.006 0.000 0.278 191 V C -0.187 175.757 176.094 -0.251 0.000 1.021 191 V CA -0.359 61.669 62.300 -0.453 0.000 0.838 191 V CB 1.069 32.703 31.823 -0.314 0.000 0.999 191 V HN 0.233 nan 8.190 nan 0.000 0.447 192 V N 1.629 121.404 119.914 -0.232 0.000 3.074 192 V HA 0.630 4.754 4.120 0.006 0.000 0.314 192 V C -0.109 175.946 176.094 -0.064 0.000 1.117 192 V CA -1.035 61.190 62.300 -0.125 0.000 1.014 192 V CB 2.261 33.994 31.823 -0.150 0.000 1.057 192 V HN 0.740 nan 8.190 nan 0.000 0.438 193 E N 1.056 121.207 120.200 -0.081 0.000 1.892 193 E HA 0.125 4.479 4.350 0.006 0.000 0.271 193 E C 0.620 177.069 176.600 -0.252 0.000 1.146 193 E CA -0.240 55.990 56.400 -0.283 0.000 1.096 193 E CB 0.739 30.093 29.700 -0.577 0.000 1.155 193 E HN 0.719 nan 8.360 nan 0.000 0.458 194 K N 1.952 122.344 120.400 -0.013 0.000 2.173 194 K HA -0.235 4.089 4.320 0.006 0.000 0.207 194 K C 1.278 177.956 176.600 0.131 0.000 1.046 194 K CA 1.758 58.109 56.287 0.108 0.000 0.929 194 K CB -0.282 32.321 32.500 0.172 0.000 0.720 194 K HN 0.488 nan 8.250 nan 0.000 0.453 195 F N -1.310 118.724 119.950 0.140 0.000 2.604 195 F HA 0.190 4.720 4.527 0.006 0.000 0.298 195 F C 1.166 177.003 175.800 0.062 0.000 1.131 195 F CA 0.028 58.084 58.000 0.093 0.000 1.457 195 F CB -0.126 38.910 39.000 0.060 0.000 1.095 195 F HN -0.142 nan 8.300 nan 0.000 0.574 196 R N -0.118 120.165 120.500 -0.361 0.000 2.334 196 R HA 0.225 4.568 4.340 0.006 0.000 0.220 196 R C -1.090 174.942 176.300 -0.447 0.000 0.917 196 R CA -0.107 55.765 56.100 -0.380 0.000 1.073 196 R CB -0.884 29.070 30.300 -0.577 0.000 1.056 196 R HN 0.373 nan 8.270 nan 0.000 0.506 197 Y N 0.000 120.261 120.300 -0.065 0.000 2.660 197 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 197 Y CA 0.000 58.089 58.100 -0.018 0.000 1.940 197 Y CB 0.000 38.445 38.460 -0.025 0.000 1.050 197 Y HN 0.000 nan 8.280 nan 0.000 0.758