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 2fjc_1_A DATA FIRST_RESID 27 DATA SEQUENCE PDARAIAAIC EQLRQHVADL GVLYIKLHNY HWHIYGIEFK QVHELLEEYY DATA SEQUENCE VSVTEAFDTI AERLLQLGAQ APASMAEYLA LSGIAEETEK EITIVSALAR DATA SEQUENCE VKRDFEYLST RFSQTQVLAA ESGDAVTDGI ITDILRTLGK AIWMLGATLK DATA SEQUENCE A 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 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P C 0.000 177.299 177.300 -0.001 0.000 1.155 27 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 27 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 28 D N 0.422 120.821 120.400 -0.001 0.000 3.284 28 D HA -0.012 4.627 4.640 -0.002 0.000 0.205 28 D C 0.749 177.048 176.300 -0.001 0.000 1.175 28 D CA 1.254 55.254 54.000 -0.001 0.000 0.970 28 D CB -0.330 40.470 40.800 -0.001 0.000 0.803 28 D HN 0.564 nan 8.370 nan 0.000 0.386 29 A N 2.716 125.535 122.820 -0.002 0.000 2.251 29 A HA 0.064 4.382 4.320 -0.002 0.000 0.209 29 A C 1.978 179.560 177.584 -0.002 0.000 1.187 29 A CA 0.776 52.811 52.037 -0.002 0.000 0.823 29 A CB 0.211 19.210 19.000 -0.002 0.000 0.846 29 A HN 0.341 nan 8.150 nan 0.000 0.486 30 R N 0.286 120.784 120.500 -0.002 0.000 2.066 30 R HA 0.189 4.528 4.340 -0.002 0.000 0.224 30 R C 2.074 178.373 176.300 -0.002 0.000 1.122 30 R CA 1.739 57.837 56.100 -0.002 0.000 0.974 30 R CB -0.834 29.465 30.300 -0.002 0.000 0.871 30 R HN 0.283 nan 8.270 nan 0.000 0.435 31 A N 1.643 124.462 122.820 -0.001 0.000 1.877 31 A HA -0.101 4.218 4.320 -0.002 0.000 0.216 31 A C 2.207 179.791 177.584 -0.000 0.000 1.186 31 A CA 1.723 53.760 52.037 -0.000 0.000 0.620 31 A CB -0.929 18.072 19.000 0.001 0.000 0.822 31 A HN 0.547 nan 8.150 nan 0.000 0.443 32 I N -2.554 118.016 120.570 -0.001 0.000 2.286 32 I HA -0.115 4.053 4.170 -0.002 0.000 0.248 32 I C 2.383 178.498 176.117 -0.004 0.000 1.115 32 I CA 1.575 62.874 61.300 -0.001 0.000 1.392 32 I CB -0.580 37.419 38.000 -0.002 0.000 1.065 32 I HN 0.188 nan 8.210 nan 0.000 0.418 33 A N 1.462 124.279 122.820 -0.005 0.000 1.898 33 A HA 0.066 4.384 4.320 -0.002 0.000 0.216 33 A C 2.579 180.156 177.584 -0.011 0.000 1.181 33 A CA 1.765 53.797 52.037 -0.007 0.000 0.620 33 A CB -0.959 18.037 19.000 -0.006 0.000 0.819 33 A HN 0.604 nan 8.150 nan 0.000 0.442 34 A N -0.098 122.716 122.820 -0.010 0.000 1.898 34 A HA -0.036 4.283 4.320 -0.002 0.000 0.216 34 A C 2.111 179.683 177.584 -0.019 0.000 1.181 34 A CA 1.434 53.462 52.037 -0.014 0.000 0.620 34 A CB -0.554 18.441 19.000 -0.009 0.000 0.819 34 A HN 0.484 nan 8.150 nan 0.000 0.442 35 I N -0.673 119.892 120.570 -0.009 0.000 2.252 35 I HA -0.307 3.862 4.170 -0.002 0.000 0.245 35 I C 2.440 178.547 176.117 -0.017 0.000 1.102 35 I CA 1.041 62.339 61.300 -0.004 0.000 1.385 35 I CB -0.420 37.587 38.000 0.011 0.000 1.064 35 I HN 0.369 nan 8.210 nan 0.000 0.414 36 C N 0.385 119.675 119.300 -0.016 0.000 2.425 36 C HA -0.152 4.306 4.460 -0.002 0.000 0.277 36 C C 2.764 177.730 174.990 -0.040 0.000 1.280 36 C CA 0.847 59.853 59.018 -0.019 0.000 1.744 36 C CB -0.872 26.861 27.740 -0.012 0.000 1.989 36 C HN 0.478 nan 8.230 nan 0.000 0.491 37 E N 0.577 120.751 120.200 -0.045 0.000 2.110 37 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 37 E C 2.359 178.890 176.600 -0.115 0.000 0.988 37 E CA 1.335 57.701 56.400 -0.057 0.000 0.804 37 E CB -0.287 29.388 29.700 -0.042 0.000 0.745 37 E HN 0.521 nan 8.360 nan 0.000 0.458 38 Q N -0.440 119.267 119.800 -0.155 0.000 2.046 38 Q HA -0.108 4.231 4.340 -0.002 0.000 0.200 38 Q C 2.157 177.815 176.000 -0.570 0.000 0.975 38 Q CA 0.838 56.437 55.803 -0.340 0.000 0.836 38 Q CB -0.368 28.235 28.738 -0.225 0.000 0.896 38 Q HN 0.271 nan 8.270 nan 0.000 0.428 39 L N 0.753 121.830 121.223 -0.242 0.000 2.042 39 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 39 L C 2.431 179.268 176.870 -0.055 0.000 1.076 39 L CA 1.667 56.468 54.840 -0.065 0.000 0.749 39 L CB -0.693 41.385 42.059 0.032 0.000 0.893 39 L HN 0.145 nan 8.230 nan 0.000 0.432 40 R N -1.202 119.260 120.500 -0.062 0.000 2.105 40 R HA -0.209 4.130 4.340 -0.002 0.000 0.239 40 R C 2.240 178.545 176.300 0.008 0.000 1.135 40 R CA 1.407 57.504 56.100 -0.005 0.000 0.967 40 R CB -0.313 29.988 30.300 0.001 0.000 0.861 40 R HN 0.498 nan 8.270 nan 0.000 0.442 41 Q N -0.226 119.525 119.800 -0.082 0.000 2.079 41 Q HA -0.172 4.167 4.340 -0.002 0.000 0.200 41 Q C 1.668 177.682 176.000 0.024 0.000 0.974 41 Q CA 1.284 57.059 55.803 -0.046 0.000 0.840 41 Q CB 0.118 28.783 28.738 -0.121 0.000 0.898 41 Q HN 0.487 nan 8.270 nan 0.000 0.430 42 H N -0.369 118.698 119.070 -0.004 0.000 2.319 42 H HA -0.115 4.440 4.556 -0.002 0.000 0.299 42 H C 2.278 177.648 175.328 0.069 0.000 1.092 42 H CA 1.573 57.616 56.048 -0.007 0.000 1.302 42 H CB -0.617 29.223 29.762 0.130 0.000 1.373 42 H HN 0.112 nan 8.280 nan 0.000 0.497 43 V N 1.224 121.239 119.914 0.168 0.000 2.287 43 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 43 V C 2.794 178.882 176.094 -0.010 0.000 1.053 43 V CA 1.715 64.046 62.300 0.053 0.000 1.027 43 V CB -1.161 30.626 31.823 -0.059 0.000 0.646 43 V HN 0.509 nan 8.190 nan 0.000 0.447 44 A N -0.087 122.742 122.820 0.015 0.000 1.877 44 A HA -0.263 4.056 4.320 -0.002 0.000 0.216 44 A C 2.029 179.594 177.584 -0.031 0.000 1.186 44 A CA 2.116 54.137 52.037 -0.027 0.000 0.620 44 A CB -0.675 18.454 19.000 0.214 0.000 0.822 44 A HN 0.545 nan 8.150 nan 0.000 0.443 45 D N -0.311 120.134 120.400 0.076 0.000 2.117 45 D HA -0.105 4.533 4.640 -0.002 0.000 0.197 45 D C 1.830 178.192 176.300 0.103 0.000 0.987 45 D CA 0.866 54.931 54.000 0.109 0.000 0.829 45 D CB -0.312 40.599 40.800 0.186 0.000 0.961 45 D HN 0.224 nan 8.370 nan 0.000 0.460 46 L N 0.938 122.248 121.223 0.147 0.000 2.046 46 L HA -0.037 4.302 4.340 -0.002 0.000 0.208 46 L C 2.535 179.429 176.870 0.039 0.000 1.077 46 L CA 1.602 56.557 54.840 0.191 0.000 0.747 46 L CB -1.501 40.765 42.059 0.346 0.000 0.896 46 L HN 0.057 nan 8.230 nan 0.000 0.432 47 G N -1.187 107.541 108.800 -0.120 0.000 2.446 47 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.217 47 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.217 47 G C 1.711 176.528 174.900 -0.139 0.000 1.168 47 G CA 1.101 45.947 45.100 -0.424 0.000 0.771 47 G HN 0.284 nan 8.290 nan 0.000 0.551 48 V N 0.714 120.593 119.914 -0.059 0.000 2.343 48 V HA -0.086 4.033 4.120 -0.002 0.000 0.247 48 V C 2.736 178.840 176.094 0.017 0.000 1.051 48 V CA 1.351 63.657 62.300 0.011 0.000 1.036 48 V CB -0.381 31.460 31.823 0.030 0.000 0.654 48 V HN 0.344 nan 8.190 nan 0.000 0.451 49 L N -1.179 120.076 121.223 0.054 0.000 2.083 49 L HA -0.218 4.121 4.340 -0.002 0.000 0.209 49 L C 2.484 179.404 176.870 0.085 0.000 1.083 49 L CA 2.023 56.914 54.840 0.084 0.000 0.752 49 L CB -0.432 41.728 42.059 0.170 0.000 0.899 49 L HN 0.473 nan 8.230 nan 0.000 0.433 50 Y N 0.722 120.996 120.300 -0.043 0.000 2.114 50 Y HA -0.314 4.234 4.550 -0.002 0.000 0.282 50 Y C 2.321 178.184 175.900 -0.062 0.000 1.165 50 Y CA 2.033 60.098 58.100 -0.058 0.000 1.148 50 Y CB -0.233 38.099 38.460 -0.213 0.000 0.972 50 Y HN 0.104 nan 8.280 nan 0.000 0.504 51 I N -0.239 120.242 120.570 -0.149 0.000 2.500 51 I HA -0.217 3.951 4.170 -0.002 0.000 0.252 51 I C 2.489 178.447 176.117 -0.264 0.000 1.142 51 I CA 1.143 62.275 61.300 -0.280 0.000 1.451 51 I CB -0.360 37.562 38.000 -0.130 0.000 1.093 51 I HN 0.137 nan 8.210 nan 0.000 0.430 52 K N 1.396 121.677 120.400 -0.197 0.000 2.057 52 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 52 K C 2.132 178.472 176.600 -0.434 0.000 1.049 52 K CA 1.341 57.451 56.287 -0.296 0.000 0.931 52 K CB -0.027 32.365 32.500 -0.180 0.000 0.714 52 K HN 0.247 nan 8.250 nan 0.000 0.440 53 L N -0.178 120.909 121.223 -0.227 0.000 2.131 53 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 53 L C 2.135 178.821 176.870 -0.307 0.000 1.092 53 L CA 1.214 55.985 54.840 -0.116 0.000 0.759 53 L CB -0.425 41.663 42.059 0.048 0.000 0.903 53 L HN 0.292 nan 8.230 nan 0.000 0.435 54 H N -0.956 117.700 119.070 -0.690 0.000 2.389 54 H HA -0.131 4.424 4.556 -0.002 0.000 0.299 54 H C 2.219 176.880 175.328 -1.112 0.000 1.081 54 H CA 1.340 56.679 56.048 -1.182 0.000 1.345 54 H CB -0.067 28.687 29.762 -1.680 0.000 1.393 54 H HN 0.234 nan 8.280 nan 0.000 0.520 55 N N 0.256 118.631 118.700 -0.542 0.000 2.018 55 N HA -0.212 4.527 4.740 -0.002 0.000 0.196 55 N C 1.405 176.874 175.510 -0.069 0.000 1.043 55 N CA 1.643 54.582 53.050 -0.184 0.000 0.856 55 N CB -0.336 38.010 38.487 -0.235 0.000 1.042 55 N HN 0.294 nan 8.380 nan 0.000 0.423 56 Y N 0.500 120.811 120.300 0.017 0.000 2.181 56 Y HA -0.140 4.409 4.550 -0.002 0.000 0.288 56 Y C 2.607 178.537 175.900 0.050 0.000 1.146 56 Y CA 1.320 59.456 58.100 0.060 0.000 1.164 56 Y CB -1.425 37.043 38.460 0.013 0.000 0.982 56 Y HN 0.384 nan 8.280 nan 0.000 0.515 57 H N -0.905 118.130 119.070 -0.058 0.000 2.319 57 H HA -0.235 4.320 4.556 -0.002 0.000 0.297 57 H C 1.601 177.021 175.328 0.154 0.000 1.097 57 H CA 2.513 58.476 56.048 -0.143 0.000 1.285 57 H CB -0.350 29.130 29.762 -0.470 0.000 1.368 57 H HN 0.234 nan 8.280 nan 0.000 0.495 58 W N -0.459 120.843 121.300 0.004 0.000 2.494 58 W HA 0.056 4.715 4.660 -0.001 0.000 0.286 58 W C 1.632 178.072 176.519 -0.132 0.000 1.218 58 W CA 1.041 58.289 57.345 -0.163 0.000 1.313 58 W CB -0.805 28.371 29.460 -0.473 0.000 1.105 58 W HN 0.506 nan 8.180 nan 0.000 0.561 59 H N -0.442 118.907 119.070 0.465 0.000 2.586 59 H HA 0.153 4.707 4.556 -0.002 0.000 0.273 59 H C 1.097 176.659 175.328 0.391 0.000 0.997 59 H CA -0.229 56.042 56.048 0.372 0.000 1.177 59 H CB 0.124 30.072 29.762 0.310 0.000 1.471 59 H HN -0.082 nan 8.280 nan 0.000 0.538 60 I N -0.670 120.186 120.570 0.476 0.000 3.060 60 I HA 0.204 4.373 4.170 -0.002 0.000 0.285 60 I C -0.415 176.003 176.117 0.502 0.000 1.190 60 I CA -0.793 60.735 61.300 0.381 0.000 1.363 60 I CB 0.395 38.539 38.000 0.241 0.000 1.396 60 I HN 0.012 nan 8.210 nan 0.000 0.607 61 Y N 0.883 121.332 120.300 0.248 0.000 2.624 61 Y HA 0.877 5.426 4.550 -0.002 0.000 0.334 61 Y C -0.459 175.521 175.900 0.133 0.000 1.155 61 Y CA -0.642 57.549 58.100 0.151 0.000 1.046 61 Y CB 1.096 39.578 38.460 0.037 0.000 1.316 61 Y HN 1.169 nan 8.280 nan 0.000 0.457 62 G N 1.519 110.434 108.800 0.191 0.000 2.339 62 G HA2 0.065 4.024 3.960 -0.002 0.000 0.381 62 G HA3 0.065 4.024 3.960 -0.002 0.000 0.381 62 G C -0.664 174.305 174.900 0.115 0.000 1.400 62 G CA -0.442 44.707 45.100 0.081 0.000 1.002 62 G HN 0.874 nan 8.290 nan 0.000 0.633 63 I N 0.329 120.942 120.570 0.070 0.000 2.335 63 I HA -0.073 4.096 4.170 -0.002 0.000 0.251 63 I C 2.067 178.228 176.117 0.074 0.000 1.129 63 I CA 1.839 63.178 61.300 0.065 0.000 1.402 63 I CB -0.489 37.533 38.000 0.035 0.000 1.069 63 I HN 0.673 nan 8.210 nan 0.000 0.424 64 E N -0.540 119.694 120.200 0.056 0.000 2.476 64 E HA -0.077 4.272 4.350 -0.002 0.000 0.191 64 E C 1.459 178.090 176.600 0.052 0.000 1.064 64 E CA -0.179 56.240 56.400 0.031 0.000 0.866 64 E CB -0.562 29.129 29.700 -0.016 0.000 0.952 64 E HN 0.327 nan 8.360 nan 0.000 0.492 65 F N 2.364 122.304 119.950 -0.017 0.000 2.039 65 F HA -0.413 4.113 4.527 -0.002 0.000 0.296 65 F C 2.134 177.942 175.800 0.013 0.000 1.119 65 F CA 2.247 60.244 58.000 -0.005 0.000 1.211 65 F CB -0.097 38.896 39.000 -0.011 0.000 0.956 65 F HN -0.041 nan 8.300 nan 0.000 0.496 66 K N -0.523 119.866 120.400 -0.020 0.000 2.044 66 K HA -0.310 4.009 4.320 -0.002 0.000 0.210 66 K C 2.065 178.584 176.600 -0.136 0.000 1.049 66 K CA 2.151 58.375 56.287 -0.104 0.000 0.927 66 K CB -0.241 32.292 32.500 0.055 0.000 0.713 66 K HN 0.354 nan 8.250 nan 0.000 0.443 67 Q N 0.049 119.791 119.800 -0.097 0.000 2.050 67 Q HA -0.107 4.232 4.340 -0.002 0.000 0.202 67 Q C 2.089 177.993 176.000 -0.160 0.000 0.980 67 Q CA 1.607 57.346 55.803 -0.107 0.000 0.840 67 Q CB -0.204 28.486 28.738 -0.079 0.000 0.898 67 Q HN 0.149 nan 8.270 nan 0.000 0.424 68 V N -0.062 119.746 119.914 -0.176 0.000 2.427 68 V HA -0.247 3.872 4.120 -0.002 0.000 0.248 68 V C 2.095 178.052 176.094 -0.227 0.000 1.051 68 V CA 1.961 64.147 62.300 -0.191 0.000 1.048 68 V CB -0.647 31.088 31.823 -0.147 0.000 0.666 68 V HN 0.444 nan 8.190 nan 0.000 0.456 69 H N 0.919 119.706 119.070 -0.472 0.000 2.319 69 H HA -0.187 4.367 4.556 -0.002 0.000 0.299 69 H C 2.271 177.480 175.328 -0.199 0.000 1.092 69 H CA 2.398 58.135 56.048 -0.517 0.000 1.302 69 H CB 0.031 29.184 29.762 -1.014 0.000 1.373 69 H HN 0.521 nan 8.280 nan 0.000 0.497 70 E N -0.590 119.480 120.200 -0.217 0.000 2.072 70 E HA -0.102 4.247 4.350 -0.002 0.000 0.190 70 E C 2.173 178.574 176.600 -0.331 0.000 0.982 70 E CA 0.835 57.096 56.400 -0.232 0.000 0.803 70 E CB -0.083 29.533 29.700 -0.141 0.000 0.755 70 E HN 0.349 nan 8.360 nan 0.000 0.453 71 L N 0.878 121.895 121.223 -0.343 0.000 2.012 71 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 71 L C 1.939 178.396 176.870 -0.688 0.000 1.073 71 L CA 1.485 56.016 54.840 -0.515 0.000 0.748 71 L CB -0.371 41.407 42.059 -0.469 0.000 0.891 71 L HN 0.119 nan 8.230 nan 0.000 0.431 72 L N 0.000 120.960 121.223 -0.439 0.000 2.079 72 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 72 L C 2.625 179.169 176.870 -0.543 0.000 1.081 72 L CA 2.006 56.678 54.840 -0.281 0.000 0.752 72 L CB -1.426 40.593 42.059 -0.067 0.000 0.896 72 L HN 0.576 nan 8.230 nan 0.000 0.433 73 E N -0.280 119.426 120.200 -0.823 0.000 2.072 73 E HA -0.221 4.128 4.350 -0.002 0.000 0.191 73 E C 1.957 177.918 176.600 -1.064 0.000 0.985 73 E CA 1.169 56.641 56.400 -1.548 0.000 0.801 73 E CB 0.046 29.128 29.700 -1.029 0.000 0.750 73 E HN 0.523 nan 8.360 nan 0.000 0.452 74 E N -0.545 119.296 120.200 -0.597 0.000 2.070 74 E HA -0.223 4.126 4.350 -0.002 0.000 0.197 74 E C 1.995 178.501 176.600 -0.156 0.000 1.004 74 E CA 1.414 57.606 56.400 -0.347 0.000 0.805 74 E CB -0.183 29.329 29.700 -0.312 0.000 0.744 74 E HN 0.380 nan 8.360 nan 0.000 0.451 75 Y N -0.127 120.064 120.300 -0.182 0.000 2.097 75 Y HA -0.252 4.297 4.550 -0.002 0.000 0.282 75 Y C 2.379 178.317 175.900 0.064 0.000 1.152 75 Y CA 1.279 59.391 58.100 0.019 0.000 1.136 75 Y CB -1.312 37.239 38.460 0.151 0.000 0.975 75 Y HN 0.313 nan 8.280 nan 0.000 0.498 76 Y N -1.843 118.523 120.300 0.109 0.000 2.439 76 Y HA 0.054 4.603 4.550 -0.002 0.000 0.292 76 Y C 2.088 178.114 175.900 0.211 0.000 1.130 76 Y CA 0.167 58.321 58.100 0.090 0.000 1.254 76 Y CB -1.534 36.755 38.460 -0.284 0.000 1.000 76 Y HN -0.113 nan 8.280 nan 0.000 0.554 77 V N 0.074 120.091 119.914 0.172 0.000 2.379 77 V HA -0.239 3.879 4.120 -0.002 0.000 0.245 77 V C 2.746 178.933 176.094 0.156 0.000 1.044 77 V CA 2.035 64.448 62.300 0.187 0.000 1.036 77 V CB -0.746 31.074 31.823 -0.004 0.000 0.664 77 V HN 0.607 nan 8.190 nan 0.000 0.453 78 S N -0.455 115.317 115.700 0.119 0.000 2.368 78 S HA -0.160 4.309 4.470 -0.002 0.000 0.225 78 S C 2.008 176.677 174.600 0.115 0.000 1.030 78 S CA 1.887 60.143 58.200 0.093 0.000 0.999 78 S CB -0.163 63.088 63.200 0.084 0.000 0.844 78 S HN 0.294 nan 8.310 nan 0.000 0.459 79 V N 0.993 121.022 119.914 0.192 0.000 2.343 79 V HA -0.115 4.004 4.120 -0.002 0.000 0.247 79 V C 2.772 178.983 176.094 0.196 0.000 1.051 79 V CA 2.288 64.715 62.300 0.212 0.000 1.036 79 V CB -1.159 30.849 31.823 0.309 0.000 0.654 79 V HN 0.606 nan 8.190 nan 0.000 0.451 80 T N -1.213 113.449 114.554 0.180 0.000 2.962 80 T HA -0.174 4.175 4.350 -0.002 0.000 0.270 80 T C 1.833 176.613 174.700 0.134 0.000 1.088 80 T CA 1.587 63.691 62.100 0.006 0.000 1.127 80 T CB -0.080 68.656 68.868 -0.219 0.000 0.883 80 T HN 0.660 nan 8.240 nan 0.000 0.493 81 E N 0.048 120.318 120.200 0.117 0.000 2.046 81 E HA -0.037 4.311 4.350 -0.002 0.000 0.190 81 E C 2.347 178.992 176.600 0.075 0.000 0.982 81 E CA 0.919 57.368 56.400 0.083 0.000 0.800 81 E CB -0.223 29.508 29.700 0.051 0.000 0.756 81 E HN 0.512 nan 8.360 nan 0.000 0.449 82 A N 0.674 123.538 122.820 0.073 0.000 1.930 82 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 82 A C 1.970 179.620 177.584 0.109 0.000 1.175 82 A CA 1.142 53.200 52.037 0.036 0.000 0.627 82 A CB -0.866 18.130 19.000 -0.006 0.000 0.815 82 A HN 0.514 nan 8.150 nan 0.000 0.443 83 F N 1.208 121.160 119.950 0.003 0.000 2.065 83 F HA -0.244 4.282 4.527 -0.002 0.000 0.298 83 F C 1.823 177.618 175.800 -0.009 0.000 1.112 83 F CA 2.388 60.383 58.000 -0.009 0.000 1.212 83 F CB -0.411 38.546 39.000 -0.072 0.000 0.975 83 F HN 0.328 nan 8.300 nan 0.000 0.476 84 D N -0.670 119.773 120.400 0.072 0.000 2.117 84 D HA -0.157 4.482 4.640 -0.002 0.000 0.198 84 D C 2.418 178.673 176.300 -0.074 0.000 0.982 84 D CA 2.094 56.065 54.000 -0.048 0.000 0.828 84 D CB -0.322 40.519 40.800 0.069 0.000 0.967 84 D HN 0.464 nan 8.370 nan 0.000 0.464 85 T N -1.489 113.045 114.554 -0.033 0.000 2.821 85 T HA -0.088 4.261 4.350 -0.002 0.000 0.267 85 T C 2.265 176.936 174.700 -0.048 0.000 1.046 85 T CA 0.807 62.883 62.100 -0.039 0.000 1.139 85 T CB -0.575 68.272 68.868 -0.035 0.000 0.871 85 T HN 0.166 nan 8.240 nan 0.000 0.454 86 I N 1.719 122.262 120.570 -0.045 0.000 2.252 86 I HA -0.046 4.123 4.170 -0.002 0.000 0.245 86 I C 3.221 179.307 176.117 -0.052 0.000 1.102 86 I CA 1.049 62.341 61.300 -0.014 0.000 1.385 86 I CB -0.591 37.450 38.000 0.067 0.000 1.064 86 I HN 0.366 nan 8.210 nan 0.000 0.414 87 A N 0.415 123.147 122.820 -0.148 0.000 1.902 87 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 87 A C 2.190 179.714 177.584 -0.100 0.000 1.181 87 A CA 1.742 53.673 52.037 -0.177 0.000 0.623 87 A CB -0.571 18.217 19.000 -0.353 0.000 0.818 87 A HN 0.428 nan 8.150 nan 0.000 0.443 88 E N -1.182 118.966 120.200 -0.085 0.000 2.150 88 E HA -0.185 4.163 4.350 -0.002 0.000 0.193 88 E C 2.255 178.835 176.600 -0.033 0.000 0.985 88 E CA 0.979 57.349 56.400 -0.051 0.000 0.814 88 E CB -0.049 29.626 29.700 -0.041 0.000 0.752 88 E HN 0.444 nan 8.360 nan 0.000 0.466 89 R N 0.955 121.437 120.500 -0.029 0.000 2.092 89 R HA -0.111 4.228 4.340 -0.002 0.000 0.231 89 R C 2.040 178.333 176.300 -0.011 0.000 1.119 89 R CA 0.840 56.931 56.100 -0.015 0.000 0.970 89 R CB -0.694 29.603 30.300 -0.006 0.000 0.864 89 R HN 0.141 nan 8.270 nan 0.000 0.440 90 L N 0.315 121.530 121.223 -0.014 0.000 2.012 90 L HA -0.069 4.270 4.340 -0.002 0.000 0.210 90 L C 1.996 178.858 176.870 -0.014 0.000 1.073 90 L CA 1.728 56.561 54.840 -0.012 0.000 0.748 90 L CB -0.588 41.461 42.059 -0.017 0.000 0.891 90 L HN 0.277 nan 8.230 nan 0.000 0.431 91 L N -1.264 119.946 121.223 -0.021 0.000 2.046 91 L HA -0.262 4.077 4.340 -0.002 0.000 0.208 91 L C 2.572 179.435 176.870 -0.013 0.000 1.077 91 L CA 1.383 56.213 54.840 -0.017 0.000 0.747 91 L CB -0.620 41.427 42.059 -0.021 0.000 0.896 91 L HN 0.379 nan 8.230 nan 0.000 0.432 92 Q N -0.060 119.732 119.800 -0.013 0.000 2.170 92 Q HA -0.146 4.193 4.340 -0.002 0.000 0.203 92 Q C 2.069 178.064 176.000 -0.007 0.000 0.976 92 Q CA 1.096 56.893 55.803 -0.010 0.000 0.858 92 Q CB -0.113 28.619 28.738 -0.010 0.000 0.907 92 Q HN 0.524 nan 8.270 nan 0.000 0.433 93 L N -0.358 120.861 121.223 -0.007 0.000 2.650 93 L HA 0.054 4.393 4.340 -0.002 0.000 0.235 93 L C 1.053 177.920 176.870 -0.005 0.000 1.149 93 L CA 0.474 55.312 54.840 -0.005 0.000 0.887 93 L CB -0.327 41.731 42.059 -0.003 0.000 1.021 93 L HN 0.488 nan 8.230 nan 0.000 0.441 94 G N -0.476 108.320 108.800 -0.006 0.000 2.176 94 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.253 94 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.253 94 G C 0.321 175.217 174.900 -0.006 0.000 0.979 94 G CA 0.082 45.179 45.100 -0.006 0.000 0.641 94 G HN 0.521 nan 8.290 nan 0.000 0.530 95 A N -0.584 122.232 122.820 -0.007 0.000 2.248 95 A HA 0.848 5.167 4.320 -0.002 0.000 0.316 95 A C 0.242 177.821 177.584 -0.008 0.000 1.101 95 A CA -0.290 51.743 52.037 -0.007 0.000 0.875 95 A CB 0.719 19.715 19.000 -0.007 0.000 1.207 95 A HN 0.418 nan 8.150 nan 0.000 0.504 96 Q N -0.323 119.473 119.800 -0.007 0.000 2.306 96 Q HA 0.582 4.921 4.340 -0.002 0.000 0.265 96 Q C -0.485 175.512 176.000 -0.005 0.000 1.022 96 Q CA -0.757 55.042 55.803 -0.007 0.000 0.853 96 Q CB 2.099 30.833 28.738 -0.006 0.000 1.327 96 Q HN 0.824 nan 8.270 nan 0.000 0.449 97 A N 3.120 125.935 122.820 -0.008 0.000 2.327 97 A HA 0.529 4.848 4.320 -0.002 0.000 0.283 97 A C -2.125 175.475 177.584 0.028 0.000 1.127 97 A CA -1.385 50.652 52.037 -0.000 0.000 0.810 97 A CB -0.061 18.916 19.000 -0.037 0.000 1.066 97 A HN 0.456 nan 8.150 nan 0.000 0.492 98 P HA 0.276 nan 4.420 nan 0.000 0.267 98 P C -0.435 176.907 177.300 0.070 0.000 1.209 98 P CA 0.309 63.455 63.100 0.077 0.000 0.763 98 P CB 1.120 32.939 31.700 0.199 0.000 0.816 99 A N 2.400 125.158 122.820 -0.103 0.000 3.308 99 A HA 0.526 4.845 4.320 -0.002 0.000 0.275 99 A C -0.002 177.446 177.584 -0.227 0.000 0.950 99 A CA -0.259 51.727 52.037 -0.084 0.000 0.987 99 A CB -0.134 18.875 19.000 0.016 0.000 1.146 99 A HN 0.601 nan 8.150 nan 0.000 0.488 100 S N -1.125 114.224 115.700 -0.585 0.000 2.552 100 S HA 0.474 4.943 4.470 -0.002 0.000 0.272 100 S C 0.552 174.796 174.600 -0.594 0.000 1.150 100 S CA -0.566 57.395 58.200 -0.398 0.000 0.849 100 S CB 0.598 63.665 63.200 -0.222 0.000 1.113 100 S HN 0.182 nan 8.310 nan 0.000 0.458 101 M N 1.672 121.140 119.600 -0.219 0.000 2.229 101 M HA -0.018 4.461 4.480 -0.002 0.000 0.264 101 M C 2.467 178.740 176.300 -0.045 0.000 1.063 101 M CA 1.890 57.167 55.300 -0.038 0.000 1.114 101 M CB -0.795 31.838 32.600 0.054 0.000 1.387 101 M HN 0.931 nan 8.290 nan 0.000 0.420 102 A N 0.836 123.607 122.820 -0.081 0.000 1.883 102 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 102 A C 1.947 179.503 177.584 -0.046 0.000 1.186 102 A CA 1.892 53.903 52.037 -0.044 0.000 0.624 102 A CB -0.678 18.294 19.000 -0.046 0.000 0.822 102 A HN 0.546 nan 8.150 nan 0.000 0.444 103 E N -1.254 118.871 120.200 -0.126 0.000 2.072 103 E HA -0.193 4.156 4.350 -0.002 0.000 0.191 103 E C 1.919 178.546 176.600 0.045 0.000 0.985 103 E CA 1.408 57.759 56.400 -0.081 0.000 0.801 103 E CB -0.363 29.243 29.700 -0.157 0.000 0.750 103 E HN 0.746 nan 8.360 nan 0.000 0.452 104 Y N 0.887 121.224 120.300 0.061 0.000 2.165 104 Y HA -0.166 4.382 4.550 -0.002 0.000 0.286 104 Y C 2.208 178.141 175.900 0.055 0.000 1.155 104 Y CA 0.687 58.833 58.100 0.075 0.000 1.164 104 Y CB -0.789 37.730 38.460 0.098 0.000 0.978 104 Y HN 0.030 nan 8.280 nan 0.000 0.513 105 L N -0.932 120.404 121.223 0.190 0.000 2.191 105 L HA -0.186 4.153 4.340 -0.002 0.000 0.212 105 L C 2.507 179.426 176.870 0.081 0.000 1.103 105 L CA 1.038 55.944 54.840 0.111 0.000 0.769 105 L CB -0.678 41.425 42.059 0.074 0.000 0.908 105 L HN 0.198 nan 8.230 nan 0.000 0.438 106 A N -0.396 122.470 122.820 0.075 0.000 1.970 106 A HA 0.001 4.320 4.320 -0.002 0.000 0.216 106 A C 2.124 179.747 177.584 0.065 0.000 1.170 106 A CA 0.932 53.002 52.037 0.054 0.000 0.645 106 A CB -0.190 18.831 19.000 0.036 0.000 0.816 106 A HN 0.372 nan 8.150 nan 0.000 0.447 107 L N -1.137 120.145 121.223 0.098 0.000 2.408 107 L HA 0.121 4.460 4.340 -0.002 0.000 0.215 107 L C 1.386 178.314 176.870 0.098 0.000 1.081 107 L CA 0.141 55.039 54.840 0.096 0.000 0.840 107 L CB -0.051 42.080 42.059 0.121 0.000 1.002 107 L HN 0.290 nan 8.230 nan 0.000 0.468 108 S N 0.270 116.037 115.700 0.112 0.000 2.549 108 S HA 0.191 4.660 4.470 -0.002 0.000 0.283 108 S C 1.099 175.730 174.600 0.051 0.000 1.320 108 S CA 0.054 58.310 58.200 0.093 0.000 1.058 108 S CB 1.259 64.511 63.200 0.087 0.000 0.882 108 S HN 0.314 nan 8.310 nan 0.000 0.498 109 G N 4.052 112.881 108.800 0.048 0.000 3.233 109 G HA2 0.286 4.245 3.960 -0.002 0.000 0.234 109 G HA3 0.286 4.245 3.960 -0.002 0.000 0.234 109 G C 0.109 174.810 174.900 -0.332 0.000 1.137 109 G CA -0.261 44.808 45.100 -0.052 0.000 0.763 109 G HN 0.678 nan 8.290 nan 0.000 0.549 110 I N 1.764 122.202 120.570 -0.220 0.000 2.354 110 I HA 0.464 4.633 4.170 -0.002 0.000 0.292 110 I C 0.433 176.483 176.117 -0.112 0.000 0.989 110 I CA -0.926 60.230 61.300 -0.239 0.000 1.188 110 I CB 1.919 39.841 38.000 -0.130 0.000 1.342 110 I HN 0.024 nan 8.210 nan 0.000 0.457 111 A N 6.478 129.233 122.820 -0.107 0.000 2.401 111 A HA 0.308 4.627 4.320 -0.002 0.000 0.259 111 A C 0.152 177.718 177.584 -0.029 0.000 1.103 111 A CA -0.397 51.609 52.037 -0.051 0.000 0.789 111 A CB 0.218 19.192 19.000 -0.043 0.000 1.035 111 A HN 0.743 nan 8.150 nan 0.000 0.491 112 E N 0.686 120.877 120.200 -0.015 0.000 2.373 112 E HA 0.175 4.524 4.350 -0.002 0.000 0.263 112 E C -0.532 176.060 176.600 -0.014 0.000 1.073 112 E CA -0.353 56.036 56.400 -0.018 0.000 0.894 112 E CB 0.718 30.415 29.700 -0.004 0.000 1.008 112 E HN 0.636 nan 8.360 nan 0.000 0.420 113 E N 1.096 121.271 120.200 -0.042 0.000 2.180 113 E HA 0.009 4.357 4.350 -0.002 0.000 0.283 113 E C 0.411 177.013 176.600 0.002 0.000 1.061 113 E CA 0.021 56.408 56.400 -0.021 0.000 0.861 113 E CB 0.666 30.285 29.700 -0.135 0.000 1.056 113 E HN 0.526 nan 8.360 nan 0.000 0.407 114 T N 0.558 115.126 114.554 0.023 0.000 3.051 114 T HA 0.017 4.366 4.350 -0.002 0.000 0.255 114 T C 0.513 175.224 174.700 0.019 0.000 1.085 114 T CA 0.140 62.252 62.100 0.020 0.000 1.109 114 T CB -0.231 68.647 68.868 0.017 0.000 0.921 114 T HN 0.534 nan 8.240 nan 0.000 0.488 115 E N 0.958 121.180 120.200 0.037 0.000 2.248 115 E HA 0.618 4.967 4.350 -0.002 0.000 0.272 115 E C -1.045 175.566 176.600 0.019 0.000 1.008 115 E CA -1.077 55.341 56.400 0.029 0.000 0.856 115 E CB 1.170 30.904 29.700 0.057 0.000 1.120 115 E HN -0.035 nan 8.360 nan 0.000 0.397 116 K N 0.539 120.897 120.400 -0.070 0.000 2.280 116 K HA 0.249 4.568 4.320 -0.002 0.000 0.234 116 K C -1.199 175.390 176.600 -0.018 0.000 1.028 116 K CA -0.828 55.311 56.287 -0.248 0.000 0.882 116 K CB 1.158 33.278 32.500 -0.632 0.000 1.194 116 K HN 0.748 nan 8.250 nan 0.000 0.458 117 E N 0.892 121.155 120.200 0.105 0.000 4.156 117 E HA -0.226 4.122 4.350 -0.002 0.000 0.158 117 E C -1.483 175.313 176.600 0.327 0.000 1.861 117 E CA 0.150 56.686 56.400 0.226 0.000 0.926 117 E CB -0.541 29.193 29.700 0.058 0.000 1.062 117 E HN 0.511 nan 8.360 nan 0.000 0.347 118 I N 3.206 124.039 120.570 0.437 0.000 2.769 118 I HA 0.383 4.552 4.170 -0.002 0.000 0.298 118 I C 0.186 176.342 176.117 0.064 0.000 1.128 118 I CA -0.665 60.810 61.300 0.292 0.000 1.031 118 I CB 2.085 40.236 38.000 0.252 0.000 1.235 118 I HN 0.330 nan 8.210 nan 0.000 0.423 119 T N 6.151 120.640 114.554 -0.107 0.000 2.903 119 T HA 0.218 4.567 4.350 -0.002 0.000 0.314 119 T C 1.464 176.008 174.700 -0.260 0.000 1.078 119 T CA 0.173 62.042 62.100 -0.384 0.000 1.114 119 T CB 0.742 69.486 68.868 -0.206 0.000 0.987 119 T HN 0.434 nan 8.240 nan 0.000 0.548 120 I N 2.400 122.801 120.570 -0.281 0.000 2.202 120 I HA -0.172 3.997 4.170 -0.002 0.000 0.242 120 I C 2.551 178.571 176.117 -0.161 0.000 1.091 120 I CA 1.248 62.444 61.300 -0.173 0.000 1.368 120 I CB -0.385 37.536 38.000 -0.132 0.000 1.058 120 I HN 0.605 nan 8.210 nan 0.000 0.410 121 V N -2.552 117.275 119.914 -0.146 0.000 2.490 121 V HA -0.227 3.892 4.120 -0.002 0.000 0.250 121 V C 2.432 178.443 176.094 -0.139 0.000 1.061 121 V CA 2.120 64.345 62.300 -0.124 0.000 1.064 121 V CB -0.851 30.915 31.823 -0.094 0.000 0.670 121 V HN 0.391 nan 8.190 nan 0.000 0.461 122 S N 0.823 116.438 115.700 -0.141 0.000 2.368 122 S HA -0.071 4.398 4.470 -0.002 0.000 0.224 122 S C 2.148 176.606 174.600 -0.238 0.000 1.029 122 S CA 1.719 59.837 58.200 -0.137 0.000 0.988 122 S CB -0.550 62.598 63.200 -0.086 0.000 0.838 122 S HN 0.982 nan 8.310 nan 0.000 0.462 123 A N 1.538 124.164 122.820 -0.323 0.000 1.873 123 A HA 0.103 4.422 4.320 -0.002 0.000 0.215 123 A C 2.217 179.444 177.584 -0.596 0.000 1.186 123 A CA 1.346 52.971 52.037 -0.686 0.000 0.616 123 A CB -0.822 17.845 19.000 -0.556 0.000 0.823 123 A HN 0.569 nan 8.150 nan 0.000 0.442 124 L N -0.737 120.289 121.223 -0.330 0.000 2.083 124 L HA -0.194 4.145 4.340 -0.002 0.000 0.209 124 L C 3.081 179.819 176.870 -0.220 0.000 1.083 124 L CA 1.048 55.749 54.840 -0.232 0.000 0.752 124 L CB -0.640 41.334 42.059 -0.140 0.000 0.899 124 L HN 0.447 nan 8.230 nan 0.000 0.433 125 A N 0.287 122.991 122.820 -0.192 0.000 1.933 125 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 125 A C 2.395 179.886 177.584 -0.155 0.000 1.175 125 A CA 1.464 53.417 52.037 -0.141 0.000 0.628 125 A CB -0.419 18.517 19.000 -0.106 0.000 0.814 125 A HN 0.345 nan 8.150 nan 0.000 0.444 126 R N -0.467 119.902 120.500 -0.217 0.000 2.073 126 R HA -0.079 4.260 4.340 -0.002 0.000 0.229 126 R C 2.196 178.383 176.300 -0.189 0.000 1.120 126 R CA 1.486 57.482 56.100 -0.173 0.000 0.967 126 R CB -0.689 29.509 30.300 -0.170 0.000 0.862 126 R HN 0.587 nan 8.270 nan 0.000 0.436 127 V N -0.038 119.687 119.914 -0.315 0.000 2.427 127 V HA -0.183 3.936 4.120 -0.002 0.000 0.248 127 V C 2.192 177.937 176.094 -0.580 0.000 1.051 127 V CA 1.759 63.776 62.300 -0.472 0.000 1.048 127 V CB -0.495 30.971 31.823 -0.594 0.000 0.666 127 V HN 0.192 nan 8.190 nan 0.000 0.456 128 K N 0.427 120.626 120.400 -0.334 0.000 2.057 128 K HA -0.231 4.088 4.320 -0.002 0.000 0.207 128 K C 2.547 179.130 176.600 -0.028 0.000 1.049 128 K CA 1.897 58.099 56.287 -0.142 0.000 0.931 128 K CB -0.290 32.170 32.500 -0.067 0.000 0.714 128 K HN 0.510 nan 8.250 nan 0.000 0.440 129 R N 0.410 120.882 120.500 -0.047 0.000 2.073 129 R HA -0.140 4.198 4.340 -0.002 0.000 0.234 129 R C 1.598 177.944 176.300 0.078 0.000 1.134 129 R CA 2.092 58.204 56.100 0.019 0.000 0.952 129 R CB -0.102 30.194 30.300 -0.007 0.000 0.850 129 R HN 0.274 nan 8.270 nan 0.000 0.433 130 D N -0.363 120.055 120.400 0.031 0.000 2.144 130 D HA -0.148 4.491 4.640 -0.002 0.000 0.200 130 D C 1.692 178.179 176.300 0.311 0.000 0.978 130 D CA 0.922 54.997 54.000 0.124 0.000 0.833 130 D CB -0.138 40.689 40.800 0.045 0.000 0.961 130 D HN 0.160 nan 8.370 nan 0.000 0.470 131 F N 1.613 121.596 119.950 0.055 0.000 2.146 131 F HA -0.047 4.479 4.527 -0.002 0.000 0.298 131 F C 2.315 178.155 175.800 0.066 0.000 1.096 131 F CA 0.646 58.668 58.000 0.036 0.000 1.275 131 F CB -0.790 38.181 39.000 -0.048 0.000 1.008 131 F HN 0.051 nan 8.300 nan 0.000 0.480 132 E N -1.231 119.128 120.200 0.265 0.000 2.106 132 E HA -0.259 4.090 4.350 -0.002 0.000 0.192 132 E C 2.045 178.733 176.600 0.146 0.000 0.984 132 E CA 1.295 57.796 56.400 0.168 0.000 0.806 132 E CB -0.538 29.241 29.700 0.132 0.000 0.750 132 E HN 0.504 nan 8.360 nan 0.000 0.458 133 Y N 1.494 121.834 120.300 0.067 0.000 2.145 133 Y HA -0.206 4.343 4.550 -0.002 0.000 0.286 133 Y C 1.925 177.824 175.900 -0.003 0.000 1.145 133 Y CA 1.369 59.487 58.100 0.030 0.000 1.148 133 Y CB -0.205 38.270 38.460 0.025 0.000 0.981 133 Y HN -0.064 nan 8.280 nan 0.000 0.507 134 L N -0.622 120.610 121.223 0.015 0.000 2.046 134 L HA -0.238 4.100 4.340 -0.002 0.000 0.208 134 L C 2.866 179.629 176.870 -0.178 0.000 1.077 134 L CA 1.633 56.340 54.840 -0.221 0.000 0.747 134 L CB -0.811 41.289 42.059 0.069 0.000 0.896 134 L HN 0.307 nan 8.230 nan 0.000 0.432 135 S N -0.556 115.167 115.700 0.039 0.000 2.359 135 S HA -0.223 4.246 4.470 -0.002 0.000 0.224 135 S C 2.127 176.733 174.600 0.010 0.000 1.035 135 S CA 2.188 60.440 58.200 0.087 0.000 1.018 135 S CB -0.299 62.943 63.200 0.070 0.000 0.876 135 S HN 0.663 nan 8.310 nan 0.000 0.448 136 T N 0.015 114.528 114.554 -0.069 0.000 2.821 136 T HA 0.017 4.365 4.350 -0.002 0.000 0.267 136 T C 2.020 176.643 174.700 -0.129 0.000 1.046 136 T CA 0.604 62.656 62.100 -0.080 0.000 1.139 136 T CB -0.395 68.424 68.868 -0.081 0.000 0.871 136 T HN 0.248 nan 8.240 nan 0.000 0.454 137 R N 0.129 120.454 120.500 -0.293 0.000 2.073 137 R HA 0.050 4.389 4.340 -0.002 0.000 0.234 137 R C 2.197 178.447 176.300 -0.084 0.000 1.134 137 R CA 1.166 57.097 56.100 -0.282 0.000 0.952 137 R CB -0.891 29.081 30.300 -0.547 0.000 0.850 137 R HN 0.442 nan 8.270 nan 0.000 0.433 138 F N 1.098 120.966 119.950 -0.137 0.000 2.171 138 F HA -0.106 4.419 4.527 -0.002 0.000 0.300 138 F C 2.641 178.401 175.800 -0.067 0.000 1.090 138 F CA 1.002 58.886 58.000 -0.194 0.000 1.293 138 F CB -0.673 38.160 39.000 -0.280 0.000 1.013 138 F HN -0.057 nan 8.300 nan 0.000 0.486 139 S N -0.435 115.340 115.700 0.125 0.000 2.382 139 S HA -0.228 4.241 4.470 -0.002 0.000 0.228 139 S C 1.945 176.580 174.600 0.058 0.000 1.027 139 S CA 1.209 59.449 58.200 0.066 0.000 0.991 139 S CB -0.367 62.852 63.200 0.032 0.000 0.823 139 S HN 0.493 nan 8.310 nan 0.000 0.469 140 Q N 0.252 120.084 119.800 0.054 0.000 2.084 140 Q HA -0.082 4.257 4.340 -0.002 0.000 0.202 140 Q C 2.256 178.297 176.000 0.069 0.000 0.978 140 Q CA 1.615 57.443 55.803 0.042 0.000 0.844 140 Q CB -0.519 28.230 28.738 0.020 0.000 0.898 140 Q HN 0.456 nan 8.270 nan 0.000 0.426 141 T N 1.068 115.703 114.554 0.135 0.000 2.777 141 T HA -0.185 4.164 4.350 -0.002 0.000 0.266 141 T C 1.770 176.532 174.700 0.103 0.000 1.040 141 T CA 1.265 63.460 62.100 0.159 0.000 1.141 141 T CB -0.189 68.891 68.868 0.353 0.000 0.868 141 T HN 0.198 nan 8.240 nan 0.000 0.444 142 Q N 1.368 121.223 119.800 0.091 0.000 2.061 142 Q HA -0.108 4.231 4.340 -0.002 0.000 0.204 142 Q C 2.337 178.355 176.000 0.030 0.000 0.984 142 Q CA 1.653 57.483 55.803 0.044 0.000 0.846 142 Q CB -0.944 27.811 28.738 0.029 0.000 0.902 142 Q HN 0.413 nan 8.270 nan 0.000 0.421 143 V N 1.154 121.086 119.914 0.030 0.000 2.295 143 V HA -0.265 3.854 4.120 -0.002 0.000 0.246 143 V C 2.685 178.790 176.094 0.018 0.000 1.049 143 V CA 1.663 63.974 62.300 0.019 0.000 1.024 143 V CB -0.632 31.201 31.823 0.016 0.000 0.648 143 V HN 0.294 nan 8.190 nan 0.000 0.447 144 L N 0.040 121.278 121.223 0.025 0.000 2.012 144 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 144 L C 2.760 179.640 176.870 0.017 0.000 1.073 144 L CA 1.794 56.646 54.840 0.019 0.000 0.748 144 L CB -0.879 41.194 42.059 0.022 0.000 0.891 144 L HN 0.373 nan 8.230 nan 0.000 0.431 145 A N -0.095 122.739 122.820 0.023 0.000 1.902 145 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 145 A C 2.523 180.113 177.584 0.009 0.000 1.181 145 A CA 1.779 53.826 52.037 0.017 0.000 0.623 145 A CB -0.703 18.310 19.000 0.022 0.000 0.818 145 A HN 0.424 nan 8.150 nan 0.000 0.443 146 A N 0.022 122.846 122.820 0.008 0.000 1.877 146 A HA -0.183 4.136 4.320 -0.002 0.000 0.216 146 A C 1.899 179.484 177.584 0.002 0.000 1.186 146 A CA 1.632 53.670 52.037 0.002 0.000 0.620 146 A CB -0.583 18.418 19.000 0.001 0.000 0.822 146 A HN 0.637 nan 8.150 nan 0.000 0.443 147 E N 0.232 120.434 120.200 0.004 0.000 2.204 147 E HA -0.101 4.248 4.350 -0.002 0.000 0.194 147 E C 1.862 178.463 176.600 0.002 0.000 0.989 147 E CA 1.193 57.595 56.400 0.002 0.000 0.824 147 E CB -0.149 29.553 29.700 0.003 0.000 0.756 147 E HN 0.751 nan 8.360 nan 0.000 0.477 148 S N -0.856 114.846 115.700 0.003 0.000 2.556 148 S HA 0.254 4.723 4.470 -0.002 0.000 0.216 148 S C 1.505 176.105 174.600 0.001 0.000 0.970 148 S CA 0.183 58.384 58.200 0.002 0.000 0.912 148 S CB 0.634 63.836 63.200 0.003 0.000 0.790 148 S HN 0.328 nan 8.310 nan 0.000 0.504 149 G N 1.691 110.491 108.800 -0.000 0.000 2.148 149 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.254 149 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.254 149 G C -0.088 174.811 174.900 -0.002 0.000 0.981 149 G CA 0.182 45.281 45.100 -0.002 0.000 0.670 149 G HN 0.606 nan 8.290 nan 0.000 0.528 150 D N 0.966 121.367 120.400 0.000 0.000 2.600 150 D HA 0.572 5.211 4.640 -0.002 0.000 0.226 150 D C 1.738 178.037 176.300 -0.002 0.000 1.119 150 D CA 0.663 54.663 54.000 0.000 0.000 1.051 150 D CB 0.019 40.822 40.800 0.005 0.000 1.106 150 D HN 0.459 nan 8.370 nan 0.000 0.491 151 A N 2.397 125.214 122.820 -0.005 0.000 1.892 151 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 151 A C 2.343 179.920 177.584 -0.012 0.000 1.188 151 A CA 1.389 53.420 52.037 -0.009 0.000 0.631 151 A CB -0.512 18.483 19.000 -0.010 0.000 0.822 151 A HN 0.423 nan 8.150 nan 0.000 0.447 152 V N -0.395 119.512 119.914 -0.011 0.000 2.255 152 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 152 V C 2.761 178.846 176.094 -0.015 0.000 1.051 152 V CA 2.580 64.872 62.300 -0.014 0.000 1.018 152 V CB -1.307 30.509 31.823 -0.012 0.000 0.641 152 V HN 0.624 nan 8.190 nan 0.000 0.445 153 T N -0.675 113.875 114.554 -0.007 0.000 2.788 153 T HA -0.213 4.135 4.350 -0.002 0.000 0.268 153 T C 1.801 176.497 174.700 -0.006 0.000 1.044 153 T CA 1.605 63.705 62.100 0.000 0.000 1.139 153 T CB -0.405 68.473 68.868 0.017 0.000 0.867 153 T HN 0.546 nan 8.240 nan 0.000 0.454 154 D N 1.119 121.515 120.400 -0.007 0.000 2.092 154 D HA -0.084 4.555 4.640 -0.002 0.000 0.193 154 D C 2.425 178.705 176.300 -0.033 0.000 0.994 154 D CA 1.635 55.627 54.000 -0.013 0.000 0.828 154 D CB -0.731 40.062 40.800 -0.011 0.000 0.963 154 D HN 0.430 nan 8.370 nan 0.000 0.450 155 G N 0.692 109.471 108.800 -0.034 0.000 2.418 155 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.217 155 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.217 155 G C 2.076 176.936 174.900 -0.066 0.000 1.158 155 G CA 0.703 45.775 45.100 -0.046 0.000 0.771 155 G HN 0.377 nan 8.290 nan 0.000 0.545 156 I N 0.136 120.668 120.570 -0.064 0.000 2.142 156 I HA -0.154 4.014 4.170 -0.002 0.000 0.240 156 I C 2.568 178.597 176.117 -0.147 0.000 1.078 156 I CA 0.801 62.048 61.300 -0.088 0.000 1.343 156 I CB -0.187 37.775 38.000 -0.063 0.000 1.046 156 I HN 0.085 nan 8.210 nan 0.000 0.405 157 I N 0.486 120.973 120.570 -0.138 0.000 2.226 157 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 157 I C 2.539 178.514 176.117 -0.237 0.000 1.100 157 I CA 1.706 62.867 61.300 -0.232 0.000 1.374 157 I CB -0.768 37.172 38.000 -0.099 0.000 1.057 157 I HN 0.159 nan 8.210 nan 0.000 0.413 158 T N 0.027 114.498 114.554 -0.139 0.000 2.788 158 T HA -0.175 4.174 4.350 -0.002 0.000 0.268 158 T C 1.562 176.179 174.700 -0.138 0.000 1.044 158 T CA 1.558 63.588 62.100 -0.117 0.000 1.139 158 T CB -0.313 68.510 68.868 -0.074 0.000 0.867 158 T HN 0.292 nan 8.240 nan 0.000 0.454 159 D N 0.934 121.250 120.400 -0.140 0.000 2.117 159 D HA -0.010 4.629 4.640 -0.002 0.000 0.197 159 D C 2.047 178.240 176.300 -0.179 0.000 0.987 159 D CA 0.777 54.697 54.000 -0.133 0.000 0.829 159 D CB -0.325 40.407 40.800 -0.113 0.000 0.961 159 D HN 0.368 nan 8.370 nan 0.000 0.460 160 I N 0.182 120.591 120.570 -0.269 0.000 2.252 160 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 160 I C 2.145 178.054 176.117 -0.347 0.000 1.102 160 I CA 0.331 61.407 61.300 -0.373 0.000 1.385 160 I CB -0.032 37.574 38.000 -0.657 0.000 1.064 160 I HN 0.009 nan 8.210 nan 0.000 0.414 161 L N 0.792 121.825 121.223 -0.315 0.000 2.079 161 L HA -0.210 4.128 4.340 -0.002 0.000 0.210 161 L C 2.588 179.378 176.870 -0.133 0.000 1.081 161 L CA 1.719 56.444 54.840 -0.192 0.000 0.752 161 L CB -1.060 40.922 42.059 -0.130 0.000 0.896 161 L HN 0.186 nan 8.230 nan 0.000 0.433 162 R N -0.881 119.543 120.500 -0.127 0.000 2.073 162 R HA -0.171 4.168 4.340 -0.002 0.000 0.234 162 R C 2.255 178.504 176.300 -0.084 0.000 1.134 162 R CA 2.052 58.098 56.100 -0.090 0.000 0.952 162 R CB -0.273 29.979 30.300 -0.080 0.000 0.850 162 R HN 0.573 nan 8.270 nan 0.000 0.433 163 T N -0.997 113.489 114.554 -0.114 0.000 2.867 163 T HA -0.078 4.271 4.350 -0.002 0.000 0.268 163 T C 2.052 176.660 174.700 -0.153 0.000 1.057 163 T CA 0.985 63.021 62.100 -0.106 0.000 1.136 163 T CB -0.265 68.531 68.868 -0.119 0.000 0.874 163 T HN 0.202 nan 8.240 nan 0.000 0.466 164 L N 0.895 121.990 121.223 -0.212 0.000 2.056 164 L HA 0.112 4.451 4.340 -0.002 0.000 0.207 164 L C 3.192 179.994 176.870 -0.114 0.000 1.078 164 L CA 1.398 56.071 54.840 -0.279 0.000 0.749 164 L CB -1.036 40.892 42.059 -0.217 0.000 0.901 164 L HN 0.500 nan 8.230 nan 0.000 0.433 165 G N -0.291 108.481 108.800 -0.047 0.000 2.440 165 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.218 165 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.218 165 G C 1.684 176.649 174.900 0.109 0.000 1.154 165 G CA 0.879 45.995 45.100 0.027 0.000 0.767 165 G HN 0.267 nan 8.290 nan 0.000 0.552 166 K N 0.374 120.832 120.400 0.096 0.000 2.057 166 K HA 0.109 4.428 4.320 -0.002 0.000 0.206 166 K C 2.827 179.590 176.600 0.273 0.000 1.050 166 K CA 1.115 57.537 56.287 0.226 0.000 0.935 166 K CB -0.256 32.337 32.500 0.155 0.000 0.715 166 K HN 0.213 nan 8.250 nan 0.000 0.439 167 A N 1.164 124.066 122.820 0.136 0.000 1.898 167 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 167 A C 2.055 179.756 177.584 0.194 0.000 1.181 167 A CA 1.273 53.407 52.037 0.162 0.000 0.620 167 A CB -0.528 18.464 19.000 -0.013 0.000 0.819 167 A HN 0.316 nan 8.150 nan 0.000 0.442 168 I N -2.148 118.530 120.570 0.181 0.000 2.226 168 I HA -0.278 3.891 4.170 -0.002 0.000 0.245 168 I C 2.427 178.648 176.117 0.174 0.000 1.100 168 I CA 1.721 63.136 61.300 0.192 0.000 1.374 168 I CB -0.323 37.777 38.000 0.167 0.000 1.057 168 I HN 0.760 nan 8.210 nan 0.000 0.413 169 W N 1.565 122.896 121.300 0.052 0.000 2.355 169 W HA -0.211 4.448 4.660 -0.002 0.000 0.309 169 W C 2.356 178.903 176.519 0.047 0.000 1.206 169 W CA 1.441 58.810 57.345 0.039 0.000 1.284 169 W CB -0.340 29.135 29.460 0.024 0.000 1.145 169 W HN -0.024 nan 8.180 nan 0.000 0.502 170 M N 0.119 119.500 119.600 -0.364 0.000 2.117 170 M HA -0.219 4.260 4.480 -0.002 0.000 0.262 170 M C 2.234 178.342 176.300 -0.319 0.000 1.065 170 M CA 1.740 56.679 55.300 -0.601 0.000 1.114 170 M CB -0.934 31.504 32.600 -0.271 0.000 1.361 170 M HN 0.084 nan 8.290 nan 0.000 0.408 171 L N -0.449 120.713 121.223 -0.102 0.000 2.042 171 L HA -0.152 4.186 4.340 -0.002 0.000 0.210 171 L C 2.686 179.496 176.870 -0.100 0.000 1.076 171 L CA 1.411 56.218 54.840 -0.055 0.000 0.749 171 L CB -1.243 40.827 42.059 0.017 0.000 0.893 171 L HN 0.408 nan 8.230 nan 0.000 0.432 172 G N -0.560 108.181 108.800 -0.098 0.000 2.440 172 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.218 172 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.218 172 G C 1.744 176.568 174.900 -0.126 0.000 1.154 172 G CA 0.822 45.877 45.100 -0.075 0.000 0.767 172 G HN 0.483 nan 8.290 nan 0.000 0.552 173 A N 0.438 123.102 122.820 -0.260 0.000 1.930 173 A HA -0.012 4.307 4.320 -0.002 0.000 0.217 173 A C 2.604 180.081 177.584 -0.179 0.000 1.175 173 A CA 2.582 54.465 52.037 -0.258 0.000 0.627 173 A CB -0.937 17.767 19.000 -0.492 0.000 0.815 173 A HN 0.543 nan 8.150 nan 0.000 0.443 174 T N -2.094 112.353 114.554 -0.180 0.000 3.023 174 T HA 0.100 4.449 4.350 -0.002 0.000 0.266 174 T C 1.613 176.258 174.700 -0.093 0.000 1.093 174 T CA 1.177 63.201 62.100 -0.126 0.000 1.129 174 T CB -0.316 68.480 68.868 -0.120 0.000 0.899 174 T HN 0.288 nan 8.240 nan 0.000 0.491 175 L N 0.001 121.172 121.223 -0.087 0.000 2.446 175 L HA 0.329 4.668 4.340 -0.002 0.000 0.219 175 L C 1.421 178.260 176.870 -0.052 0.000 1.116 175 L CA -0.085 54.714 54.840 -0.068 0.000 0.844 175 L CB -0.176 41.843 42.059 -0.065 0.000 0.970 175 L HN 0.207 nan 8.230 nan 0.000 0.457 176 K N 1.637 122.006 120.400 -0.051 0.000 2.484 176 K HA 0.260 4.579 4.320 -0.002 0.000 0.280 176 K C -0.090 176.494 176.600 -0.028 0.000 1.013 176 K CA 0.015 56.282 56.287 -0.032 0.000 1.029 176 K CB 0.772 33.255 32.500 -0.028 0.000 0.902 176 K HN 0.072 nan 8.250 nan 0.000 0.481 177 A N 0.000 122.809 122.820 -0.019 0.000 2.254 177 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 177 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 177 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 177 A HN 0.000 nan 8.150 nan 0.000 0.486