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 3a7z_1_A DATA FIRST_RESID 19 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN 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 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.098 176.117 -0.032 0.000 1.063 19 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 19 I CB 0.000 37.956 38.000 -0.074 0.000 1.214 20 V N 3.987 123.897 119.914 -0.007 0.000 2.427 20 V HA 0.700 4.872 4.120 0.086 0.000 0.286 20 V C 1.114 177.210 176.094 0.002 0.000 1.034 20 V CA 0.478 62.772 62.300 -0.009 0.000 0.893 20 V CB 1.304 33.128 31.823 0.000 0.000 0.982 20 V HN 1.145 nan 8.190 nan 0.000 0.452 21 G N 3.459 112.255 108.800 -0.007 0.000 2.160 21 G HA2 -0.139 3.873 3.960 0.086 0.000 0.251 21 G HA3 -0.139 3.873 3.960 0.086 0.000 0.251 21 G C 0.449 175.359 174.900 0.016 0.000 1.008 21 G CA 0.266 45.361 45.100 -0.008 0.000 0.724 21 G HN 1.296 nan 8.290 nan 0.000 0.514 22 G N -0.714 108.099 108.800 0.022 0.000 2.782 22 G HA2 0.888 4.900 3.960 0.086 0.000 0.201 22 G HA3 0.888 4.900 3.960 0.086 0.000 0.201 22 G C -0.338 174.635 174.900 0.122 0.000 1.374 22 G CA -0.413 44.720 45.100 0.056 0.000 1.039 22 G HN 1.336 nan 8.290 nan 0.000 0.576 23 Y N -3.150 117.129 120.300 -0.035 0.000 2.615 23 Y HA 0.669 5.273 4.550 0.090 0.000 0.341 23 Y C -0.228 175.644 175.900 -0.046 0.000 1.089 23 Y CA -1.302 56.777 58.100 -0.035 0.000 1.049 23 Y CB 0.750 39.193 38.460 -0.029 0.000 1.296 23 Y HN 0.398 nan 8.280 nan 0.000 0.470 24 T N 1.791 116.376 114.554 0.052 0.000 2.784 24 T HA 0.051 4.453 4.350 0.086 0.000 0.291 24 T C 0.834 175.525 174.700 -0.015 0.000 0.942 24 T CA -0.179 61.902 62.100 -0.032 0.000 1.161 24 T CB 0.197 69.080 68.868 0.025 0.000 0.885 24 T HN 0.913 nan 8.240 nan 0.000 0.534 25 c N 2.803 121.292 118.600 -0.186 0.000 2.413 25 c HA 0.291 4.912 4.570 0.086 0.000 0.276 25 c C 1.712 175.806 174.090 0.006 0.000 1.248 25 c CA 0.521 56.767 56.329 -0.139 0.000 1.742 25 c CB -1.651 40.719 42.510 -0.234 0.000 2.017 25 c HN 1.252 nan 8.230 nan 0.000 0.481 26 G N -0.639 108.154 108.800 -0.013 0.000 2.911 26 G HA2 0.396 4.408 3.960 0.086 0.000 0.686 26 G HA3 0.396 4.408 3.960 0.086 0.000 0.686 26 G C -0.434 174.460 174.900 -0.010 0.000 1.136 26 G CA -0.477 44.628 45.100 0.008 0.000 0.764 26 G HN 1.095 nan 8.290 nan 0.000 0.626 27 A N 1.669 124.494 122.820 0.008 0.000 2.566 27 A HA 0.502 4.874 4.320 0.086 0.000 0.245 27 A C 1.399 178.986 177.584 0.005 0.000 1.056 27 A CA 1.299 53.346 52.037 0.017 0.000 0.757 27 A CB -0.564 18.454 19.000 0.030 0.000 0.979 27 A HN 2.224 nan 8.150 nan 0.000 0.508 28 N N 0.288 118.988 118.700 -0.000 0.000 2.741 28 N HA -0.238 4.554 4.740 0.086 0.000 0.251 28 N C 0.766 176.254 175.510 -0.037 0.000 1.112 28 N CA 1.287 54.329 53.050 -0.013 0.000 0.750 28 N CB -1.673 36.818 38.487 0.007 0.000 1.119 28 N HN 0.972 nan 8.380 nan 0.000 0.561 29 T N -4.172 110.351 114.554 -0.053 0.000 3.088 29 T HA 0.193 4.595 4.350 0.086 0.000 0.259 29 T C 0.569 175.207 174.700 -0.103 0.000 1.122 29 T CA 0.475 62.546 62.100 -0.048 0.000 1.095 29 T CB 0.422 69.279 68.868 -0.019 0.000 0.930 29 T HN 0.062 nan 8.240 nan 0.000 0.508 30 V N 3.505 123.295 119.914 -0.206 0.000 2.320 30 V HA 0.311 4.483 4.120 0.086 0.000 0.257 30 V C -1.737 174.036 176.094 -0.536 0.000 0.996 30 V CA -1.608 60.420 62.300 -0.453 0.000 0.928 30 V CB 1.139 32.668 31.823 -0.491 0.000 1.169 30 V HN 0.183 nan 8.190 nan 0.000 0.475 31 P HA -0.104 nan 4.420 nan 0.000 0.230 31 P C 0.973 178.231 177.300 -0.070 0.000 1.158 31 P CA 0.977 64.001 63.100 -0.127 0.000 0.769 31 P CB 0.057 31.756 31.700 -0.001 0.000 0.807 32 Y N -1.329 118.997 120.300 0.043 0.000 2.482 32 Y HA 0.367 4.971 4.550 0.089 0.000 0.270 32 Y C 1.150 177.089 175.900 0.065 0.000 1.152 32 Y CA -1.054 57.078 58.100 0.053 0.000 1.292 32 Y CB -1.319 37.168 38.460 0.045 0.000 1.070 32 Y HN -0.159 nan 8.280 nan 0.000 0.528 33 Q N 2.899 122.566 119.800 -0.222 0.000 2.286 33 Q HA 0.374 4.765 4.340 0.086 0.000 0.267 33 Q C -0.443 175.644 176.000 0.145 0.000 1.028 33 Q CA -0.402 55.379 55.803 -0.038 0.000 0.901 33 Q CB 1.056 29.657 28.738 -0.228 0.000 1.183 33 Q HN 0.365 nan 8.270 nan 0.000 0.392 34 V N 1.416 121.458 119.914 0.214 0.000 2.769 34 V HA 0.801 4.973 4.120 0.086 0.000 0.312 34 V C -0.552 175.725 176.094 0.305 0.000 1.058 34 V CA -0.691 61.742 62.300 0.222 0.000 0.952 34 V CB 1.998 33.895 31.823 0.124 0.000 1.019 34 V HN 0.740 nan 8.190 nan 0.000 0.445 35 S N 3.803 119.592 115.700 0.149 0.000 2.451 35 S HA 0.685 5.207 4.470 0.086 0.000 0.301 35 S C -0.597 173.912 174.600 -0.152 0.000 1.116 35 S CA -0.753 57.461 58.200 0.024 0.000 1.093 35 S CB 0.457 63.462 63.200 -0.324 0.000 1.017 35 S HN 0.777 nan 8.310 nan 0.000 0.482 36 L N 5.218 126.227 121.223 -0.356 0.000 2.276 36 L HA 0.508 4.900 4.340 0.086 0.000 0.286 36 L C 0.423 176.900 176.870 -0.654 0.000 1.061 36 L CA -0.631 53.876 54.840 -0.556 0.000 0.807 36 L CB 0.850 42.395 42.059 -0.857 0.000 1.177 36 L HN 0.626 nan 8.230 nan 0.000 0.429 37 N N 1.686 120.203 118.700 -0.304 0.000 2.354 37 N HA 0.261 5.052 4.740 0.086 0.000 0.287 37 N C -0.635 174.790 175.510 -0.142 0.000 1.016 37 N CA -0.267 52.646 53.050 -0.228 0.000 0.871 37 N CB 2.115 40.409 38.487 -0.322 0.000 1.299 37 N HN 0.598 nan 8.380 nan 0.000 0.482 38 S N 1.471 116.987 115.700 -0.308 0.000 2.558 38 S HA 0.437 4.959 4.470 0.086 0.000 0.238 38 S C 0.922 175.123 174.600 -0.665 0.000 1.183 38 S CA 0.092 58.013 58.200 -0.464 0.000 1.185 38 S CB -0.012 62.855 63.200 -0.556 0.000 1.003 38 S HN 0.907 nan 8.310 nan 0.000 0.478 39 G N 0.720 109.250 108.800 -0.450 0.000 2.213 39 G HA2 -0.171 3.840 3.960 0.086 0.000 0.236 39 G HA3 -0.171 3.840 3.960 0.086 0.000 0.236 39 G C -0.209 174.627 174.900 -0.106 0.000 0.991 39 G CA 0.278 45.233 45.100 -0.242 0.000 0.629 39 G HN 1.383 nan 8.290 nan 0.000 0.517 40 Y N -2.382 117.893 120.300 -0.040 0.000 2.620 40 Y HA 0.683 5.286 4.550 0.089 0.000 0.331 40 Y C -0.340 175.565 175.900 0.009 0.000 1.173 40 Y CA -1.423 56.657 58.100 -0.032 0.000 1.076 40 Y CB 0.086 38.528 38.460 -0.030 0.000 1.336 40 Y HN 0.438 nan 8.280 nan 0.000 0.459 41 H N 2.509 121.588 119.070 0.014 0.000 2.964 41 H HA 0.255 4.858 4.556 0.078 0.000 0.328 41 H C -0.035 175.397 175.328 0.174 0.000 1.030 41 H CA 0.629 56.633 56.048 -0.073 0.000 1.445 41 H CB 0.515 30.167 29.762 -0.183 0.000 1.449 41 H HN 0.683 nan 8.280 nan 0.000 0.581 42 F N 1.062 120.663 119.950 -0.583 0.000 2.880 42 F HA 0.439 5.027 4.527 0.102 0.000 0.346 42 F C -0.638 174.930 175.800 -0.386 0.000 1.054 42 F CA -0.729 57.083 58.000 -0.314 0.000 1.151 42 F CB 0.008 38.988 39.000 -0.033 0.000 1.066 42 F HN 0.483 nan 8.300 nan 0.000 0.566 43 c N 0.680 118.567 118.600 -1.189 0.000 3.307 43 c HA 0.728 5.350 4.570 0.086 0.000 0.333 43 c C 0.624 174.519 174.090 -0.325 0.000 1.291 43 c CA -0.611 55.370 56.329 -0.580 0.000 1.273 43 c CB 1.112 43.300 42.510 -0.537 0.000 1.580 43 c HN 0.713 nan 8.230 nan 0.000 0.481 44 G N 0.206 109.028 108.800 0.036 0.000 2.535 44 G HA2 0.791 4.803 3.960 0.086 0.000 0.303 44 G HA3 0.791 4.803 3.960 0.086 0.000 0.303 44 G C -0.167 174.767 174.900 0.056 0.000 1.237 44 G CA 0.285 45.490 45.100 0.174 0.000 0.986 44 G HN 1.437 nan 8.290 nan 0.000 0.494 45 G N -1.836 107.032 108.800 0.112 0.000 2.559 45 G HA2 0.525 4.537 3.960 0.086 0.000 0.291 45 G HA3 0.525 4.537 3.960 0.086 0.000 0.291 45 G C -1.369 173.623 174.900 0.154 0.000 1.424 45 G CA -0.337 44.821 45.100 0.097 0.000 0.786 45 G HN 0.866 nan 8.290 nan 0.000 0.485 46 S N -0.461 115.334 115.700 0.158 0.000 2.561 46 S HA 0.486 5.008 4.470 0.086 0.000 0.303 46 S C -0.745 173.961 174.600 0.177 0.000 1.110 46 S CA -0.485 57.841 58.200 0.210 0.000 1.034 46 S CB 1.670 64.974 63.200 0.173 0.000 1.010 46 S HN 0.726 nan 8.310 nan 0.000 0.482 47 L N 4.964 126.309 121.223 0.203 0.000 2.361 47 L HA 0.411 4.803 4.340 0.086 0.000 0.278 47 L C 0.606 177.564 176.870 0.147 0.000 1.113 47 L CA 0.342 55.282 54.840 0.167 0.000 0.849 47 L CB 0.093 42.249 42.059 0.161 0.000 1.155 47 L HN 0.818 nan 8.230 nan 0.000 0.452 48 I N 0.877 121.530 120.570 0.138 0.000 4.181 48 I HA 0.438 4.660 4.170 0.086 0.000 0.331 48 I C -0.061 176.115 176.117 0.098 0.000 1.312 48 I CA -0.196 61.163 61.300 0.097 0.000 1.146 48 I CB 0.011 38.056 38.000 0.074 0.000 1.074 48 I HN 0.675 nan 8.210 nan 0.000 0.402 49 N N -0.095 118.690 118.700 0.142 0.000 3.308 49 N HA 0.109 4.900 4.740 0.086 0.000 0.276 49 N C 0.482 176.072 175.510 0.134 0.000 1.533 49 N CA -0.041 53.087 53.050 0.130 0.000 0.878 49 N CB 0.469 39.036 38.487 0.133 0.000 1.566 49 N HN -0.097 nan 8.380 nan 0.000 0.546 50 S N -1.342 114.423 115.700 0.108 0.000 2.442 50 S HA -0.236 4.286 4.470 0.086 0.000 0.236 50 S C 0.780 175.411 174.600 0.052 0.000 1.007 50 S CA 1.683 59.928 58.200 0.074 0.000 0.965 50 S CB -0.738 62.495 63.200 0.055 0.000 0.773 50 S HN 0.786 nan 8.310 nan 0.000 0.504 51 Q N -1.956 117.889 119.800 0.075 0.000 2.118 51 Q HA 0.373 4.765 4.340 0.086 0.000 0.219 51 Q C -1.043 174.791 176.000 -0.275 0.000 0.794 51 Q CA -0.720 55.029 55.803 -0.090 0.000 1.035 51 Q CB 0.001 28.650 28.738 -0.149 0.000 1.177 51 Q HN 0.614 nan 8.270 nan 0.000 0.478 52 W N 0.717 122.020 121.300 0.006 0.000 2.883 52 W HA 0.624 5.331 4.660 0.077 0.000 0.335 52 W C -1.083 175.446 176.519 0.017 0.000 1.083 52 W CA -0.692 56.653 57.345 0.001 0.000 1.233 52 W CB 2.109 31.556 29.460 -0.022 0.000 1.412 52 W HN -0.220 nan 8.180 nan 0.000 0.490 53 V N 3.363 123.435 119.914 0.264 0.000 2.604 53 V HA 0.541 4.713 4.120 0.086 0.000 0.305 53 V C -0.592 175.621 176.094 0.199 0.000 1.043 53 V CA -1.124 61.287 62.300 0.184 0.000 0.888 53 V CB 1.836 33.723 31.823 0.107 0.000 0.995 53 V HN 0.279 nan 8.190 nan 0.000 0.429 54 V N 3.483 123.492 119.914 0.158 0.000 2.427 54 V HA 0.710 4.882 4.120 0.086 0.000 0.286 54 V C 0.202 176.362 176.094 0.109 0.000 1.034 54 V CA 0.181 62.567 62.300 0.142 0.000 0.893 54 V CB 1.578 33.478 31.823 0.128 0.000 0.982 54 V HN 0.963 nan 8.190 nan 0.000 0.452 55 S N 2.827 118.579 115.700 0.088 0.000 2.903 55 S HA 0.877 5.399 4.470 0.086 0.000 0.314 55 S C -0.490 174.103 174.600 -0.011 0.000 1.177 55 S CA 0.048 58.268 58.200 0.033 0.000 0.859 55 S CB 1.743 64.947 63.200 0.006 0.000 1.265 55 S HN 1.085 nan 8.310 nan 0.000 0.584 56 A N 0.634 123.397 122.820 -0.095 0.000 2.327 56 A HA 0.719 5.090 4.320 0.086 0.000 0.283 56 A C 1.203 178.643 177.584 -0.240 0.000 1.127 56 A CA 0.184 52.114 52.037 -0.178 0.000 0.810 56 A CB 0.284 19.096 19.000 -0.315 0.000 1.066 56 A HN 1.306 nan 8.150 nan 0.000 0.492 57 A N 1.079 123.697 122.820 -0.336 0.000 1.978 57 A HA -0.160 4.212 4.320 0.086 0.000 0.220 57 A C 1.666 179.007 177.584 -0.405 0.000 1.170 57 A CA 2.172 53.882 52.037 -0.545 0.000 0.636 57 A CB -1.139 17.071 19.000 -1.317 0.000 0.810 57 A HN 1.311 nan 8.150 nan 0.000 0.448 58 H N -2.873 116.055 119.070 -0.237 0.000 2.561 58 H HA 0.038 4.648 4.556 0.090 0.000 0.278 58 H C 1.284 176.677 175.328 0.108 0.000 1.014 58 H CA 1.071 57.146 56.048 0.045 0.000 1.211 58 H CB -0.898 28.950 29.762 0.143 0.000 1.365 58 H HN 0.299 nan 8.280 nan 0.000 0.594 59 c N 0.177 118.658 118.600 -0.199 0.000 2.626 59 c HA 0.103 4.725 4.570 0.086 0.000 0.266 59 c C 0.536 174.718 174.090 0.152 0.000 1.317 59 c CA -0.615 55.732 56.329 0.029 0.000 1.716 59 c CB -2.159 40.321 42.510 -0.051 0.000 1.819 59 c HN 0.670 nan 8.230 nan 0.000 0.578 60 Y N 4.198 124.506 120.300 0.014 0.000 2.717 60 Y HA 0.324 4.925 4.550 0.085 0.000 0.330 60 Y C 0.433 176.333 175.900 -0.001 0.000 1.217 60 Y CA 0.493 58.607 58.100 0.023 0.000 1.506 60 Y CB -0.031 38.432 38.460 0.004 0.000 1.268 60 Y HN 0.515 nan 8.280 nan 0.000 0.561 61 K N 2.505 122.193 120.400 -1.186 0.000 2.658 61 K HA 0.571 4.943 4.320 0.086 0.000 0.293 61 K C -1.314 174.768 176.600 -0.863 0.000 1.026 61 K CA -0.698 54.900 56.287 -1.148 0.000 0.871 61 K CB 0.573 32.669 32.500 -0.675 0.000 1.524 61 K HN 0.566 nan 8.250 nan 0.000 0.400 62 S N -0.575 114.811 115.700 -0.524 0.000 2.632 62 S HA 0.574 5.096 4.470 0.086 0.000 0.267 62 S C 0.906 175.385 174.600 -0.202 0.000 1.276 62 S CA 0.071 58.125 58.200 -0.243 0.000 0.998 62 S CB 0.730 63.867 63.200 -0.107 0.000 0.953 62 S HN 1.726 nan 8.310 nan 0.000 0.547 63 G N 0.470 109.196 108.800 -0.124 0.000 2.225 63 G HA2 -0.207 3.805 3.960 0.086 0.000 0.264 63 G HA3 -0.207 3.805 3.960 0.086 0.000 0.264 63 G C -0.172 174.660 174.900 -0.114 0.000 1.060 63 G CA 0.040 45.072 45.100 -0.112 0.000 0.833 63 G HN 0.794 nan 8.290 nan 0.000 0.498 64 I N 0.211 120.734 120.570 -0.078 0.000 2.441 64 I HA 0.259 4.480 4.170 0.086 0.000 0.287 64 I C 0.717 176.800 176.117 -0.057 0.000 1.049 64 I CA -0.102 61.183 61.300 -0.025 0.000 1.381 64 I CB 1.431 39.448 38.000 0.028 0.000 1.409 64 I HN 0.298 nan 8.210 nan 0.000 0.523 65 Q N 5.907 125.655 119.800 -0.086 0.000 2.322 65 Q HA 0.436 4.828 4.340 0.086 0.000 0.265 65 Q C -1.436 174.486 176.000 -0.129 0.000 0.985 65 Q CA -0.711 55.025 55.803 -0.112 0.000 0.849 65 Q CB 2.049 30.690 28.738 -0.162 0.000 1.274 65 Q HN 0.478 nan 8.270 nan 0.000 0.449 66 V N 4.998 124.862 119.914 -0.083 0.000 2.461 66 V HA 0.377 4.549 4.120 0.086 0.000 0.275 66 V C -0.090 175.985 176.094 -0.032 0.000 1.047 66 V CA -0.255 62.007 62.300 -0.064 0.000 0.955 66 V CB 1.189 32.996 31.823 -0.027 0.000 0.988 66 V HN 0.726 nan 8.190 nan 0.000 0.471 67 R N 5.650 126.120 120.500 -0.049 0.000 2.337 67 R HA 0.607 4.999 4.340 0.086 0.000 0.319 67 R C -1.089 175.278 176.300 0.111 0.000 0.954 67 R CA -0.510 55.616 56.100 0.042 0.000 0.840 67 R CB 1.302 31.495 30.300 -0.178 0.000 1.164 67 R HN 0.584 nan 8.270 nan 0.000 0.472 68 L N 0.592 121.915 121.223 0.167 0.000 2.352 68 L HA 0.515 4.907 4.340 0.086 0.000 0.269 68 L C 1.279 178.228 176.870 0.130 0.000 1.034 68 L CA -0.546 54.373 54.840 0.132 0.000 0.806 68 L CB 1.443 43.561 42.059 0.098 0.000 1.244 68 L HN 0.914 nan 8.230 nan 0.000 0.447 69 G N 0.205 109.071 108.800 0.110 0.000 2.168 69 G HA2 -0.204 3.807 3.960 0.086 0.000 0.257 69 G HA3 -0.204 3.807 3.960 0.086 0.000 0.257 69 G C 0.156 175.125 174.900 0.115 0.000 0.997 69 G CA -0.178 44.973 45.100 0.085 0.000 0.708 69 G HN 0.591 nan 8.290 nan 0.000 0.520 70 E N -0.234 120.075 120.200 0.182 0.000 2.313 70 E HA 0.377 4.779 4.350 0.086 0.000 0.276 70 E C 0.777 177.568 176.600 0.318 0.000 1.031 70 E CA 0.032 56.557 56.400 0.210 0.000 0.857 70 E CB 1.631 31.392 29.700 0.101 0.000 1.040 70 E HN 0.351 nan 8.360 nan 0.000 0.408 71 D N 1.244 121.792 120.400 0.247 0.000 3.136 71 D HA -0.068 4.624 4.640 0.086 0.000 0.254 71 D C 0.014 176.520 176.300 0.344 0.000 1.563 71 D CA -0.048 54.124 54.000 0.286 0.000 1.225 71 D CB 0.247 41.131 40.800 0.141 0.000 1.079 71 D HN 0.230 nan 8.370 nan 0.000 0.314 72 N N 1.144 119.951 118.700 0.180 0.000 2.405 72 N HA 0.051 4.843 4.740 0.086 0.000 0.260 72 N C 1.191 176.709 175.510 0.014 0.000 1.152 72 N CA -0.036 53.089 53.050 0.125 0.000 0.948 72 N CB 0.542 39.077 38.487 0.081 0.000 1.111 72 N HN 0.422 nan 8.380 nan 0.000 0.485 73 I N 0.648 121.132 120.570 -0.144 0.000 3.176 73 I HA -0.013 4.209 4.170 0.086 0.000 0.275 73 I C 0.536 176.559 176.117 -0.158 0.000 1.298 73 I CA 0.854 61.957 61.300 -0.328 0.000 1.445 73 I CB -0.193 37.355 38.000 -0.752 0.000 1.075 73 I HN 0.333 nan 8.210 nan 0.000 0.482 74 N N -0.002 118.656 118.700 -0.069 0.000 2.236 74 N HA 0.260 5.052 4.740 0.086 0.000 0.196 74 N C -0.723 174.791 175.510 0.007 0.000 1.114 74 N CA -0.123 52.911 53.050 -0.027 0.000 0.859 74 N CB 1.220 39.701 38.487 -0.010 0.000 0.982 74 N HN 0.098 nan 8.380 nan 0.000 0.493 75 V N 1.365 121.291 119.914 0.019 0.000 2.686 75 V HA 0.268 4.440 4.120 0.086 0.000 0.306 75 V C -0.248 175.873 176.094 0.045 0.000 1.065 75 V CA -0.928 61.392 62.300 0.032 0.000 0.894 75 V CB 2.211 34.052 31.823 0.030 0.000 1.004 75 V HN -0.261 nan 8.190 nan 0.000 0.424 76 V N 4.395 124.336 119.914 0.044 0.000 2.415 76 V HA 0.209 4.381 4.120 0.086 0.000 0.267 76 V C 0.934 177.031 176.094 0.005 0.000 1.042 76 V CA 0.274 62.590 62.300 0.026 0.000 1.000 76 V CB 0.605 32.429 31.823 0.002 0.000 1.015 76 V HN 1.038 nan 8.190 nan 0.000 0.478 77 E N 3.328 123.531 120.200 0.004 0.000 2.473 77 E HA 0.309 4.711 4.350 0.086 0.000 0.204 77 E C 1.550 178.144 176.600 -0.010 0.000 0.994 77 E CA 0.643 57.046 56.400 0.005 0.000 0.945 77 E CB 0.966 30.681 29.700 0.024 0.000 0.990 77 E HN 1.003 nan 8.360 nan 0.000 0.493 78 G N 1.243 110.024 108.800 -0.032 0.000 2.367 78 G HA2 -0.155 3.856 3.960 0.086 0.000 0.181 78 G HA3 -0.155 3.856 3.960 0.086 0.000 0.181 78 G C 0.617 175.488 174.900 -0.049 0.000 1.000 78 G CA -0.266 44.808 45.100 -0.043 0.000 0.693 78 G HN 0.084 nan 8.290 nan 0.000 0.480 79 N N 0.805 119.483 118.700 -0.037 0.000 2.187 79 N HA 0.185 4.977 4.740 0.086 0.000 0.212 79 N C -0.011 175.476 175.510 -0.039 0.000 1.152 79 N CA 0.110 53.143 53.050 -0.029 0.000 0.872 79 N CB 0.805 39.291 38.487 -0.002 0.000 1.025 79 N HN 0.501 nan 8.380 nan 0.000 0.514 80 E N 1.243 121.393 120.200 -0.084 0.000 2.398 80 E HA 0.107 4.509 4.350 0.086 0.000 0.263 80 E C -0.150 176.344 176.600 -0.176 0.000 1.046 80 E CA 0.518 56.847 56.400 -0.117 0.000 0.908 80 E CB 0.682 30.207 29.700 -0.291 0.000 0.963 80 E HN 0.091 nan 8.360 nan 0.000 0.431 81 Q N 1.836 121.602 119.800 -0.058 0.000 2.310 81 Q HA 0.388 4.779 4.340 0.086 0.000 0.270 81 Q C -1.187 174.918 176.000 0.175 0.000 1.025 81 Q CA -0.660 55.118 55.803 -0.040 0.000 0.772 81 Q CB 1.292 30.033 28.738 0.006 0.000 1.253 81 Q HN 0.359 nan 8.270 nan 0.000 0.450 82 F N 3.322 123.254 119.950 -0.030 0.000 2.385 82 F HA 0.536 5.097 4.527 0.058 0.000 0.360 82 F C -0.004 175.772 175.800 -0.040 0.000 1.122 82 F CA -1.299 56.677 58.000 -0.040 0.000 1.090 82 F CB 0.600 39.574 39.000 -0.044 0.000 1.150 82 F HN 0.343 nan 8.300 nan 0.000 0.472 83 I N 2.100 122.751 120.570 0.134 0.000 2.478 83 I HA 0.232 4.454 4.170 0.086 0.000 0.287 83 I C -0.062 176.054 176.117 -0.001 0.000 1.042 83 I CA -0.564 60.763 61.300 0.045 0.000 1.067 83 I CB 2.021 40.030 38.000 0.016 0.000 1.233 83 I HN 0.325 nan 8.210 nan 0.000 0.431 84 S N 3.805 119.495 115.700 -0.015 0.000 2.572 84 S HA 0.398 4.920 4.470 0.086 0.000 0.279 84 S C 0.395 174.960 174.600 -0.060 0.000 1.341 84 S CA -0.597 57.579 58.200 -0.041 0.000 1.043 84 S CB 1.030 64.208 63.200 -0.037 0.000 0.887 84 S HN 0.686 nan 8.310 nan 0.000 0.516 85 A N 2.008 124.789 122.820 -0.064 0.000 2.401 85 A HA 0.423 4.795 4.320 0.086 0.000 0.259 85 A C 1.226 178.762 177.584 -0.081 0.000 1.103 85 A CA -0.260 51.728 52.037 -0.082 0.000 0.789 85 A CB 0.202 19.168 19.000 -0.057 0.000 1.035 85 A HN 0.903 nan 8.150 nan 0.000 0.491 86 S N 1.049 116.679 115.700 -0.117 0.000 2.470 86 S HA 0.193 4.714 4.470 0.086 0.000 0.222 86 S C 0.440 174.999 174.600 -0.068 0.000 1.024 86 S CA 0.609 58.753 58.200 -0.094 0.000 0.931 86 S CB -0.321 62.809 63.200 -0.117 0.000 0.791 86 S HN 0.962 nan 8.310 nan 0.000 0.513 87 K N -0.238 120.111 120.400 -0.086 0.000 2.587 87 K HA 0.647 5.019 4.320 0.086 0.000 0.276 87 K C -1.680 174.936 176.600 0.027 0.000 0.956 87 K CA -0.644 55.636 56.287 -0.012 0.000 0.857 87 K CB 1.430 33.934 32.500 0.007 0.000 1.431 87 K HN -0.077 nan 8.250 nan 0.000 0.420 88 S N 1.591 117.363 115.700 0.119 0.000 2.513 88 S HA 0.613 5.135 4.470 0.086 0.000 0.299 88 S C -0.722 173.995 174.600 0.195 0.000 1.087 88 S CA -0.831 57.482 58.200 0.189 0.000 1.012 88 S CB 0.660 64.029 63.200 0.282 0.000 1.044 88 S HN 0.508 nan 8.310 nan 0.000 0.485 89 I N 2.540 123.251 120.570 0.234 0.000 2.448 89 I HA 0.305 4.526 4.170 0.086 0.000 0.281 89 I C -0.651 175.631 176.117 0.273 0.000 1.027 89 I CA -0.737 60.704 61.300 0.234 0.000 1.111 89 I CB 1.541 39.696 38.000 0.259 0.000 1.236 89 I HN 0.251 nan 8.210 nan 0.000 0.452 90 V N 5.166 125.165 119.914 0.142 0.000 2.686 90 V HA 0.061 4.233 4.120 0.086 0.000 0.295 90 V C 0.787 176.955 176.094 0.123 0.000 1.055 90 V CA -0.339 62.011 62.300 0.083 0.000 1.050 90 V CB 0.830 32.615 31.823 -0.062 0.000 0.984 90 V HN 0.614 nan 8.190 nan 0.000 0.482 91 H N 7.789 126.791 119.070 -0.113 0.000 3.064 91 H HA -0.003 4.604 4.556 0.085 0.000 0.329 91 H C -1.400 173.824 175.328 -0.174 0.000 1.020 91 H CA -0.803 54.983 56.048 -0.437 0.000 1.402 91 H CB 1.484 30.847 29.762 -0.664 0.000 1.379 91 H HN 0.422 nan 8.280 nan 0.000 0.594 92 P HA -0.091 nan 4.420 nan 0.000 0.221 92 P C 0.596 177.901 177.300 0.008 0.000 1.145 92 P CA 0.979 63.976 63.100 -0.172 0.000 0.795 92 P CB 0.420 31.982 31.700 -0.231 0.000 0.775 93 S N -2.135 113.700 115.700 0.225 0.000 2.602 93 S HA 0.098 4.620 4.470 0.086 0.000 0.240 93 S C 0.159 174.858 174.600 0.164 0.000 0.992 93 S CA -0.592 57.726 58.200 0.198 0.000 0.971 93 S CB -0.696 62.624 63.200 0.200 0.000 0.855 93 S HN 0.087 nan 8.310 nan 0.000 0.481 94 Y N 4.084 124.418 120.300 0.057 0.000 2.632 94 Y HA 0.217 4.822 4.550 0.091 0.000 0.329 94 Y C 0.136 176.026 175.900 -0.017 0.000 1.174 94 Y CA -0.429 57.665 58.100 -0.010 0.000 1.469 94 Y CB 0.149 38.604 38.460 -0.008 0.000 1.242 94 Y HN 0.079 nan 8.280 nan 0.000 0.540 95 N N 3.797 122.140 118.700 -0.596 0.000 2.479 95 N HA 0.071 4.863 4.740 0.086 0.000 0.261 95 N C 0.263 175.226 175.510 -0.911 0.000 0.979 95 N CA 0.278 52.963 53.050 -0.609 0.000 0.930 95 N CB 1.376 39.690 38.487 -0.289 0.000 1.172 95 N HN 0.773 nan 8.380 nan 0.000 0.499 96 S N 3.100 118.250 115.700 -0.917 0.000 2.474 96 S HA -0.039 4.483 4.470 0.086 0.000 0.235 96 S C 1.145 175.566 174.600 -0.298 0.000 0.997 96 S CA 0.516 58.365 58.200 -0.585 0.000 0.949 96 S CB 0.065 63.122 63.200 -0.238 0.000 0.766 96 S HN 0.508 nan 8.310 nan 0.000 0.517 97 N N 2.036 120.567 118.700 -0.283 0.000 2.207 97 N HA -0.025 4.767 4.740 0.086 0.000 0.182 97 N C 1.937 177.285 175.510 -0.270 0.000 1.020 97 N CA 1.989 54.905 53.050 -0.224 0.000 0.858 97 N CB -0.717 37.666 38.487 -0.174 0.000 0.991 97 N HN 0.800 nan 8.380 nan 0.000 0.427 98 T N -1.442 112.947 114.554 -0.276 0.000 3.044 98 T HA 0.252 4.654 4.350 0.086 0.000 0.250 98 T C 1.075 175.568 174.700 -0.344 0.000 1.081 98 T CA -0.074 61.850 62.100 -0.293 0.000 1.040 98 T CB 0.059 68.812 68.868 -0.192 0.000 0.962 98 T HN 0.179 nan 8.240 nan 0.000 0.506 99 L N -0.149 120.908 121.223 -0.277 0.000 4.429 99 L HA -0.180 4.211 4.340 0.086 0.000 0.422 99 L C 0.190 177.088 176.870 0.046 0.000 1.149 99 L CA 0.167 54.954 54.840 -0.087 0.000 0.972 99 L CB -2.468 39.475 42.059 -0.193 0.000 2.059 99 L HN 0.381 nan 8.230 nan 0.000 0.870 100 N N 2.106 120.790 118.700 -0.027 0.000 2.492 100 N HA 0.083 4.875 4.740 0.086 0.000 0.262 100 N C 0.766 176.327 175.510 0.084 0.000 1.202 100 N CA 0.735 53.807 53.050 0.037 0.000 0.926 100 N CB 0.269 38.751 38.487 -0.008 0.000 1.078 100 N HN 0.244 nan 8.380 nan 0.000 0.454 101 N N 0.884 119.627 118.700 0.071 0.000 2.758 101 N HA -0.222 4.570 4.740 0.086 0.000 0.248 101 N C -1.272 174.200 175.510 -0.063 0.000 1.076 101 N CA 0.454 53.443 53.050 -0.101 0.000 0.696 101 N CB -1.159 37.187 38.487 -0.236 0.000 0.979 101 N HN 0.642 nan 8.380 nan 0.000 0.550 102 D N 1.299 121.712 120.400 0.022 0.000 2.551 102 D HA 0.410 5.102 4.640 0.086 0.000 0.223 102 D C 0.027 176.221 176.300 -0.176 0.000 1.144 102 D CA 0.095 54.101 54.000 0.010 0.000 1.025 102 D CB -0.239 40.685 40.800 0.207 0.000 1.085 102 D HN 0.507 nan 8.370 nan 0.000 0.506 103 I N 2.012 122.403 120.570 -0.299 0.000 2.752 103 I HA 0.410 4.631 4.170 0.086 0.000 0.295 103 I C -1.835 174.238 176.117 -0.073 0.000 1.219 103 I CA -0.849 60.318 61.300 -0.222 0.000 1.030 103 I CB 1.757 39.508 38.000 -0.415 0.000 1.259 103 I HN 0.134 nan 8.210 nan 0.000 0.423 104 M N 7.643 127.290 119.600 0.078 0.000 2.433 104 M HA 0.538 5.070 4.480 0.086 0.000 0.290 104 M C -2.211 174.247 176.300 0.263 0.000 1.173 104 M CA -0.619 54.801 55.300 0.200 0.000 0.905 104 M CB 2.265 34.921 32.600 0.093 0.000 1.692 104 M HN 0.527 nan 8.290 nan 0.000 0.462 105 L N 4.742 126.159 121.223 0.323 0.000 2.322 105 L HA 0.638 5.030 4.340 0.086 0.000 0.279 105 L C -1.040 176.034 176.870 0.339 0.000 1.036 105 L CA -0.657 54.367 54.840 0.306 0.000 0.807 105 L CB 1.943 44.116 42.059 0.191 0.000 1.226 105 L HN 0.660 nan 8.230 nan 0.000 0.433 106 I N 2.948 123.703 120.570 0.309 0.000 2.447 106 I HA 0.322 4.544 4.170 0.086 0.000 0.287 106 I C -0.393 175.650 176.117 -0.122 0.000 1.023 106 I CA -0.585 60.782 61.300 0.112 0.000 1.083 106 I CB 2.001 40.040 38.000 0.067 0.000 1.245 106 I HN 0.497 nan 8.210 nan 0.000 0.434 107 K N 6.891 126.992 120.400 -0.497 0.000 2.156 107 K HA 0.585 4.957 4.320 0.086 0.000 0.271 107 K C -0.928 175.369 176.600 -0.505 0.000 0.995 107 K CA -0.576 55.095 56.287 -1.027 0.000 0.890 107 K CB 1.084 32.692 32.500 -1.487 0.000 1.073 107 K HN 0.550 nan 8.250 nan 0.000 0.454 108 L N 4.860 125.818 121.223 -0.441 0.000 2.371 108 L HA 0.183 4.574 4.340 0.086 0.000 0.272 108 L C 1.401 178.147 176.870 -0.207 0.000 1.124 108 L CA -0.323 54.375 54.840 -0.236 0.000 0.816 108 L CB 0.970 42.936 42.059 -0.156 0.000 1.129 108 L HN 0.733 nan 8.230 nan 0.000 0.448 109 K N 0.915 121.236 120.400 -0.132 0.000 2.152 109 K HA -0.090 4.282 4.320 0.086 0.000 0.206 109 K C 0.541 177.093 176.600 -0.080 0.000 1.048 109 K CA 1.140 57.368 56.287 -0.098 0.000 0.933 109 K CB 0.063 32.524 32.500 -0.064 0.000 0.721 109 K HN 0.782 nan 8.250 nan 0.000 0.447 110 S N -1.046 114.612 115.700 -0.071 0.000 2.569 110 S HA 0.625 5.147 4.470 0.086 0.000 0.280 110 S C -0.772 173.799 174.600 -0.049 0.000 1.111 110 S CA -1.175 56.995 58.200 -0.050 0.000 0.887 110 S CB 2.090 65.272 63.200 -0.030 0.000 1.095 110 S HN 0.125 nan 8.310 nan 0.000 0.476 111 A N 1.408 124.208 122.820 -0.033 0.000 2.488 111 A HA 0.649 5.021 4.320 0.086 0.000 0.249 111 A C 0.828 178.409 177.584 -0.006 0.000 1.083 111 A CA -0.025 52.002 52.037 -0.018 0.000 0.768 111 A CB -0.691 18.309 19.000 -0.000 0.000 1.017 111 A HN 1.693 nan 8.150 nan 0.000 0.496 112 A N 2.756 125.578 122.820 0.004 0.000 2.445 112 A HA 0.473 4.845 4.320 0.086 0.000 0.242 112 A C 0.739 178.333 177.584 0.017 0.000 1.075 112 A CA -0.007 52.039 52.037 0.015 0.000 0.777 112 A CB -0.071 18.947 19.000 0.030 0.000 1.013 112 A HN 0.954 nan 8.150 nan 0.000 0.493 113 S N 1.628 117.336 115.700 0.013 0.000 2.422 113 S HA 0.379 4.901 4.470 0.086 0.000 0.283 113 S C -0.134 174.478 174.600 0.021 0.000 1.163 113 S CA -0.210 57.998 58.200 0.013 0.000 1.054 113 S CB -0.156 63.046 63.200 0.003 0.000 0.967 113 S HN 0.477 nan 8.310 nan 0.000 0.499 114 L N 4.799 126.037 121.223 0.026 0.000 2.292 114 L HA 0.503 4.895 4.340 0.086 0.000 0.284 114 L C 0.282 177.169 176.870 0.028 0.000 1.065 114 L CA -0.522 54.338 54.840 0.034 0.000 0.806 114 L CB 0.492 42.576 42.059 0.042 0.000 1.175 114 L HN 0.716 nan 8.230 nan 0.000 0.431 115 N N -0.774 117.943 118.700 0.029 0.000 3.439 115 N HA 0.214 5.006 4.740 0.086 0.000 0.313 115 N C 0.360 175.888 175.510 0.029 0.000 1.598 115 N CA -0.288 52.776 53.050 0.024 0.000 0.830 115 N CB 0.559 39.056 38.487 0.016 0.000 1.849 115 N HN 0.310 nan 8.380 nan 0.000 0.598 116 S N -0.813 114.901 115.700 0.024 0.000 2.423 116 S HA -0.058 4.464 4.470 0.086 0.000 0.231 116 S C 1.309 175.925 174.600 0.026 0.000 1.014 116 S CA 0.604 58.820 58.200 0.027 0.000 0.965 116 S CB -0.424 62.788 63.200 0.021 0.000 0.785 116 S HN 0.536 nan 8.310 nan 0.000 0.495 117 R N 0.155 120.668 120.500 0.021 0.000 2.254 117 R HA 0.312 4.703 4.340 0.086 0.000 0.195 117 R C -0.556 175.757 176.300 0.022 0.000 0.957 117 R CA 0.267 56.377 56.100 0.016 0.000 1.024 117 R CB 0.398 30.706 30.300 0.014 0.000 0.952 117 R HN 0.268 nan 8.270 nan 0.000 0.484 118 V N 1.108 121.042 119.914 0.033 0.000 2.409 118 V HA 0.635 4.807 4.120 0.086 0.000 0.290 118 V C -0.720 175.411 176.094 0.062 0.000 1.017 118 V CA -0.760 61.568 62.300 0.047 0.000 0.841 118 V CB 1.404 33.253 31.823 0.043 0.000 1.003 118 V HN 0.186 nan 8.190 nan 0.000 0.426 119 A N 3.480 126.353 122.820 0.089 0.000 2.572 119 A HA 0.900 5.272 4.320 0.086 0.000 0.295 119 A C -0.127 177.549 177.584 0.154 0.000 1.072 119 A CA -0.420 51.682 52.037 0.108 0.000 0.691 119 A CB 1.968 21.034 19.000 0.110 0.000 1.291 119 A HN 0.932 nan 8.150 nan 0.000 0.404 120 S N 0.348 116.123 115.700 0.124 0.000 2.617 120 S HA 0.653 5.175 4.470 0.086 0.000 0.269 120 S C -0.137 174.525 174.600 0.103 0.000 1.292 120 S CA -0.288 57.986 58.200 0.124 0.000 1.010 120 S CB 0.910 64.162 63.200 0.087 0.000 0.944 120 S HN 1.181 nan 8.310 nan 0.000 0.536 121 I N 1.188 121.778 120.570 0.033 0.000 2.441 121 I HA 0.414 4.636 4.170 0.086 0.000 0.295 121 I C -0.059 176.008 176.117 -0.083 0.000 0.994 121 I CA -0.185 61.038 61.300 -0.129 0.000 1.144 121 I CB 1.725 39.415 38.000 -0.517 0.000 1.314 121 I HN 0.783 nan 8.210 nan 0.000 0.445 122 S N 6.716 122.369 115.700 -0.079 0.000 2.562 122 S HA 0.371 4.893 4.470 0.086 0.000 0.281 122 S C -0.015 174.556 174.600 -0.049 0.000 1.333 122 S CA -0.444 57.727 58.200 -0.047 0.000 1.052 122 S CB 0.182 63.360 63.200 -0.038 0.000 0.884 122 S HN 0.463 nan 8.310 nan 0.000 0.506 123 L N 4.364 125.573 121.223 -0.023 0.000 2.436 123 L HA 0.322 4.714 4.340 0.086 0.000 0.265 123 L C -1.806 175.059 176.870 -0.008 0.000 1.168 123 L CA -1.872 52.965 54.840 -0.006 0.000 0.815 123 L CB 0.045 42.109 42.059 0.008 0.000 1.109 123 L HN 0.394 nan 8.230 nan 0.000 0.462 124 P HA 0.090 nan 4.420 nan 0.000 0.274 124 P C 0.133 177.431 177.300 -0.003 0.000 1.231 124 P CA -0.355 62.740 63.100 -0.007 0.000 0.790 124 P CB 0.879 32.576 31.700 -0.004 0.000 0.951 125 T N -2.842 111.706 114.554 -0.011 0.000 3.014 125 T HA 0.179 4.580 4.350 0.086 0.000 0.250 125 T C 0.703 175.395 174.700 -0.013 0.000 1.060 125 T CA 0.194 62.289 62.100 -0.010 0.000 1.040 125 T CB -0.275 68.586 68.868 -0.012 0.000 0.971 125 T HN 0.590 nan 8.240 nan 0.000 0.497 126 S N -0.452 115.236 115.700 -0.020 0.000 2.607 126 S HA 0.612 5.134 4.470 0.086 0.000 0.273 126 S C -0.437 174.140 174.600 -0.038 0.000 1.148 126 S CA -1.021 57.164 58.200 -0.026 0.000 0.833 126 S CB 0.983 64.166 63.200 -0.029 0.000 1.130 126 S HN 0.343 nan 8.310 nan 0.000 0.470 127 c N 2.055 120.627 118.600 -0.046 0.000 2.657 127 c HA 0.753 5.375 4.570 0.086 0.000 0.404 127 c C 1.432 175.460 174.090 -0.103 0.000 1.291 127 c CA -0.003 56.283 56.329 -0.072 0.000 2.218 127 c CB -0.417 42.054 42.510 -0.066 0.000 2.687 127 c HN 1.048 nan 8.230 nan 0.000 0.634 128 A N 2.786 125.508 122.820 -0.163 0.000 2.287 128 A HA 0.616 4.988 4.320 0.086 0.000 0.273 128 A C 0.224 177.693 177.584 -0.192 0.000 1.091 128 A CA -0.108 51.819 52.037 -0.183 0.000 0.817 128 A CB 0.286 19.140 19.000 -0.242 0.000 1.069 128 A HN 0.881 nan 8.150 nan 0.000 0.492 129 S N -0.118 115.492 115.700 -0.150 0.000 2.593 129 S HA 0.626 5.148 4.470 0.086 0.000 0.297 129 S C 0.406 174.929 174.600 -0.129 0.000 1.112 129 S CA -0.076 58.050 58.200 -0.122 0.000 1.043 129 S CB 1.534 64.686 63.200 -0.079 0.000 1.054 129 S HN 1.347 nan 8.310 nan 0.000 0.516 130 A N 0.779 123.539 122.820 -0.099 0.000 2.587 130 A HA 0.451 4.823 4.320 0.086 0.000 0.235 130 A C 1.516 179.061 177.584 -0.066 0.000 1.044 130 A CA 0.642 52.634 52.037 -0.074 0.000 0.754 130 A CB -1.153 17.823 19.000 -0.040 0.000 0.968 130 A HN 1.859 nan 8.150 nan 0.000 0.509 131 G N 1.678 110.438 108.800 -0.066 0.000 2.234 131 G HA2 -0.210 3.802 3.960 0.086 0.000 0.235 131 G HA3 -0.210 3.802 3.960 0.086 0.000 0.235 131 G C 0.518 175.381 174.900 -0.061 0.000 0.997 131 G CA 0.372 45.438 45.100 -0.057 0.000 0.623 131 G HN 1.312 nan 8.290 nan 0.000 0.514 132 T N 1.997 116.505 114.554 -0.078 0.000 2.902 132 T HA 0.386 4.788 4.350 0.086 0.000 0.301 132 T C 0.400 175.058 174.700 -0.069 0.000 1.012 132 T CA 0.650 62.705 62.100 -0.075 0.000 1.151 132 T CB 1.453 70.260 68.868 -0.103 0.000 0.946 132 T HN 0.557 nan 8.240 nan 0.000 0.542 133 Q N 1.727 121.500 119.800 -0.044 0.000 2.293 133 Q HA 0.403 4.795 4.340 0.086 0.000 0.251 133 Q C -1.122 174.863 176.000 -0.024 0.000 0.930 133 Q CA -0.538 55.249 55.803 -0.026 0.000 0.893 133 Q CB 0.460 29.199 28.738 0.002 0.000 1.215 133 Q HN 0.776 nan 8.270 nan 0.000 0.425 134 c N 2.952 121.542 118.600 -0.017 0.000 2.971 134 c HA 0.593 5.215 4.570 0.086 0.000 0.310 134 c C -1.003 173.099 174.090 0.020 0.000 1.285 134 c CA -0.977 55.345 56.329 -0.013 0.000 1.593 134 c CB 1.328 43.812 42.510 -0.044 0.000 2.076 134 c HN 0.882 nan 8.230 nan 0.000 0.472 135 L N 2.385 123.629 121.223 0.034 0.000 2.287 135 L HA 0.720 5.112 4.340 0.086 0.000 0.287 135 L C -0.836 176.055 176.870 0.034 0.000 1.022 135 L CA 0.055 54.931 54.840 0.060 0.000 0.814 135 L CB 0.343 42.460 42.059 0.097 0.000 1.217 135 L HN 0.578 nan 8.230 nan 0.000 0.420 136 I N 4.328 124.902 120.570 0.006 0.000 2.441 136 I HA 0.628 4.849 4.170 0.086 0.000 0.295 136 I C -0.286 175.805 176.117 -0.044 0.000 0.994 136 I CA -0.319 60.975 61.300 -0.009 0.000 1.144 136 I CB 1.936 39.927 38.000 -0.014 0.000 1.314 136 I HN 0.736 nan 8.210 nan 0.000 0.445 137 S N 3.324 118.994 115.700 -0.051 0.000 2.588 137 S HA 1.005 5.527 4.470 0.086 0.000 0.275 137 S C -0.550 173.945 174.600 -0.176 0.000 1.130 137 S CA -0.695 57.403 58.200 -0.170 0.000 0.855 137 S CB 2.459 65.519 63.200 -0.232 0.000 1.116 137 S HN 1.132 nan 8.310 nan 0.000 0.472 138 G N -0.174 108.431 108.800 -0.325 0.000 2.313 138 G HA2 0.381 4.393 3.960 0.086 0.000 0.296 138 G HA3 0.381 4.393 3.960 0.086 0.000 0.296 138 G C -1.463 173.220 174.900 -0.361 0.000 1.356 138 G CA -0.794 44.135 45.100 -0.285 0.000 0.833 138 G HN 0.642 nan 8.290 nan 0.000 0.552 139 W N 1.305 122.568 121.300 -0.062 0.000 3.067 139 W HA 0.407 5.083 4.660 0.027 0.000 0.417 139 W C 1.036 177.587 176.519 0.054 0.000 1.029 139 W CA -0.119 57.153 57.345 -0.121 0.000 1.992 139 W CB 0.815 30.006 29.460 -0.449 0.000 1.122 139 W HN 0.803 nan 8.180 nan 0.000 0.681 140 G N 1.132 110.086 108.800 0.257 0.000 2.621 140 G HA2 -0.060 3.952 3.960 0.086 0.000 0.271 140 G HA3 -0.060 3.952 3.960 0.086 0.000 0.271 140 G C 0.067 174.937 174.900 -0.049 0.000 1.236 140 G CA -0.426 44.825 45.100 0.251 0.000 0.958 140 G HN -0.050 nan 8.290 nan 0.000 0.512 141 N N -0.782 117.712 118.700 -0.343 0.000 2.356 141 N HA -0.019 4.773 4.740 0.086 0.000 0.252 141 N C 1.520 176.877 175.510 -0.255 0.000 1.241 141 N CA 0.812 53.488 53.050 -0.623 0.000 0.861 141 N CB 0.950 39.144 38.487 -0.489 0.000 1.075 141 N HN 0.480 nan 8.380 nan 0.000 0.461 142 T N -0.832 113.589 114.554 -0.220 0.000 3.069 142 T HA 0.215 4.617 4.350 0.086 0.000 0.252 142 T C 0.245 174.899 174.700 -0.077 0.000 1.053 142 T CA 0.080 62.115 62.100 -0.107 0.000 0.964 142 T CB 0.207 69.031 68.868 -0.074 0.000 1.005 142 T HN 0.220 nan 8.240 nan 0.000 0.532 143 K N 1.985 122.330 120.400 -0.092 0.000 2.164 143 K HA 0.449 4.821 4.320 0.086 0.000 0.258 143 K C 0.874 177.453 176.600 -0.036 0.000 0.951 143 K CA -0.183 56.072 56.287 -0.052 0.000 0.844 143 K CB 1.911 34.383 32.500 -0.047 0.000 1.099 143 K HN 0.236 nan 8.250 nan 0.000 0.435 144 S N -0.453 115.238 115.700 -0.015 0.000 2.501 144 S HA -0.013 4.508 4.470 0.086 0.000 0.220 144 S C 1.575 176.178 174.600 0.005 0.000 0.997 144 S CA 0.558 58.758 58.200 -0.001 0.000 0.919 144 S CB 0.294 63.498 63.200 0.006 0.000 0.778 144 S HN 0.479 nan 8.310 nan 0.000 0.523 145 S N 0.475 116.175 115.700 0.001 0.000 2.979 145 S HA 0.513 5.035 4.470 0.086 0.000 0.243 145 S C 1.297 175.902 174.600 0.008 0.000 1.036 145 S CA 0.275 58.480 58.200 0.007 0.000 0.846 145 S CB -0.416 62.788 63.200 0.007 0.000 0.806 145 S HN 0.658 nan 8.310 nan 0.000 0.568 146 G N 0.567 109.369 108.800 0.002 0.000 2.514 146 G HA2 0.443 4.455 3.960 0.086 0.000 0.245 146 G HA3 0.443 4.455 3.960 0.086 0.000 0.245 146 G C -0.883 174.018 174.900 0.001 0.000 1.488 146 G CA 0.109 45.213 45.100 0.007 0.000 1.063 146 G HN 0.390 nan 8.290 nan 0.000 0.557 147 T N -0.412 114.148 114.554 0.010 0.000 2.937 147 T HA 0.561 4.963 4.350 0.086 0.000 0.297 147 T C -0.989 173.713 174.700 0.004 0.000 0.991 147 T CA -0.220 61.881 62.100 0.002 0.000 0.990 147 T CB 1.445 70.379 68.868 0.109 0.000 0.991 147 T HN 0.583 nan 8.240 nan 0.000 0.440 148 S N 2.887 118.527 115.700 -0.102 0.000 2.649 148 S HA 0.575 5.097 4.470 0.086 0.000 0.274 148 S C -1.767 172.740 174.600 -0.154 0.000 1.176 148 S CA -0.583 57.597 58.200 -0.033 0.000 0.988 148 S CB 0.498 63.688 63.200 -0.017 0.000 1.071 148 S HN 0.564 nan 8.310 nan 0.000 0.478 149 Y N 4.978 125.311 120.300 0.054 0.000 2.328 149 Y HA 0.475 5.075 4.550 0.083 0.000 0.337 149 Y C -1.602 174.340 175.900 0.069 0.000 1.008 149 Y CA -1.495 56.648 58.100 0.072 0.000 1.129 149 Y CB 1.156 39.665 38.460 0.082 0.000 1.185 149 Y HN 0.511 nan 8.280 nan 0.000 0.476 150 P HA 0.149 nan 4.420 nan 0.000 0.279 150 P C -0.489 176.936 177.300 0.209 0.000 1.252 150 P CA -0.280 62.909 63.100 0.148 0.000 0.811 150 P CB 1.751 33.508 31.700 0.095 0.000 1.035 151 D N -0.574 119.927 120.400 0.168 0.000 2.277 151 D HA 0.028 4.720 4.640 0.086 0.000 0.209 151 D C 0.808 177.277 176.300 0.282 0.000 0.970 151 D CA 0.752 54.849 54.000 0.163 0.000 0.874 151 D CB 0.321 41.175 40.800 0.091 0.000 0.982 151 D HN 0.258 nan 8.370 nan 0.000 0.504 152 V N -0.168 119.894 119.914 0.247 0.000 2.837 152 V HA 0.408 4.580 4.120 0.086 0.000 0.310 152 V C 0.104 176.245 176.094 0.078 0.000 1.059 152 V CA -1.224 61.224 62.300 0.247 0.000 1.004 152 V CB 1.720 33.606 31.823 0.105 0.000 1.045 152 V HN -0.127 nan 8.190 nan 0.000 0.465 153 L N 3.291 124.428 121.223 -0.144 0.000 2.455 153 L HA 0.407 4.799 4.340 0.086 0.000 0.272 153 L C 0.193 176.787 176.870 -0.460 0.000 1.174 153 L CA 0.653 55.043 54.840 -0.750 0.000 0.869 153 L CB -0.028 41.541 42.059 -0.816 0.000 1.130 153 L HN 0.749 nan 8.230 nan 0.000 0.474 154 K N 4.043 124.149 120.400 -0.489 0.000 2.208 154 K HA 0.547 4.919 4.320 0.086 0.000 0.247 154 K C -1.101 175.234 176.600 -0.442 0.000 0.953 154 K CA -0.436 55.626 56.287 -0.375 0.000 0.837 154 K CB 1.728 34.082 32.500 -0.244 0.000 1.131 154 K HN 0.611 nan 8.250 nan 0.000 0.431 155 c N 1.538 119.778 118.600 -0.599 0.000 2.802 155 c HA 0.670 5.292 4.570 0.086 0.000 0.307 155 c C -1.125 172.635 174.090 -0.549 0.000 1.222 155 c CA -0.809 55.123 56.329 -0.663 0.000 1.580 155 c CB 1.480 43.367 42.510 -1.038 0.000 2.119 155 c HN 0.741 nan 8.230 nan 0.000 0.479 156 L N 2.638 123.752 121.223 -0.181 0.000 2.505 156 L HA 0.501 4.893 4.340 0.086 0.000 0.266 156 L C -0.918 176.050 176.870 0.163 0.000 0.954 156 L CA -0.175 54.707 54.840 0.069 0.000 0.852 156 L CB 1.106 43.208 42.059 0.073 0.000 1.282 156 L HN 0.621 nan 8.230 nan 0.000 0.403 157 K N 4.149 124.713 120.400 0.273 0.000 2.227 157 K HA 0.846 5.218 4.320 0.086 0.000 0.280 157 K C -0.797 175.947 176.600 0.241 0.000 1.041 157 K CA -0.290 56.122 56.287 0.208 0.000 0.905 157 K CB 1.484 34.096 32.500 0.186 0.000 1.068 157 K HN 0.717 nan 8.250 nan 0.000 0.470 158 A N 4.339 127.239 122.820 0.132 0.000 2.520 158 A HA 0.570 4.941 4.320 0.086 0.000 0.298 158 A C -2.802 174.725 177.584 -0.095 0.000 1.051 158 A CA -1.538 50.514 52.037 0.026 0.000 0.690 158 A CB 1.500 20.519 19.000 0.032 0.000 1.281 158 A HN 0.437 nan 8.150 nan 0.000 0.402 159 P HA 0.454 nan 4.420 nan 0.000 0.286 159 P C -0.438 176.791 177.300 -0.119 0.000 1.261 159 P CA -0.234 62.774 63.100 -0.154 0.000 0.821 159 P CB 0.783 32.378 31.700 -0.176 0.000 1.013 160 I N 2.594 123.118 120.570 -0.077 0.000 2.648 160 I HA 0.030 4.252 4.170 0.086 0.000 0.284 160 I C 0.922 177.026 176.117 -0.023 0.000 1.153 160 I CA 0.067 61.349 61.300 -0.029 0.000 1.426 160 I CB -0.060 37.840 38.000 -0.166 0.000 1.381 160 I HN 0.137 nan 8.210 nan 0.000 0.571 161 L N 5.293 126.543 121.223 0.045 0.000 2.375 161 L HA 0.313 4.705 4.340 0.086 0.000 0.268 161 L C 0.681 177.574 176.870 0.039 0.000 1.058 161 L CA -0.667 54.188 54.840 0.026 0.000 0.803 161 L CB 1.434 43.517 42.059 0.040 0.000 1.212 161 L HN 0.689 nan 8.230 nan 0.000 0.451 162 S N -0.757 114.955 115.700 0.020 0.000 2.568 162 S HA -0.008 4.514 4.470 0.086 0.000 0.282 162 S C 0.535 175.163 174.600 0.048 0.000 1.338 162 S CA -0.657 57.556 58.200 0.022 0.000 1.045 162 S CB 0.804 64.011 63.200 0.012 0.000 0.873 162 S HN 0.581 nan 8.310 nan 0.000 0.516 163 D N 1.954 122.383 120.400 0.049 0.000 2.182 163 D HA -0.120 4.571 4.640 0.086 0.000 0.201 163 D C 2.281 178.617 176.300 0.060 0.000 0.986 163 D CA 1.828 55.868 54.000 0.068 0.000 0.847 163 D CB -0.607 40.230 40.800 0.060 0.000 0.942 163 D HN 0.774 nan 8.370 nan 0.000 0.467 164 S N 0.477 116.202 115.700 0.042 0.000 2.368 164 S HA -0.168 4.354 4.470 0.086 0.000 0.224 164 S C 2.141 176.763 174.600 0.037 0.000 1.029 164 S CA 1.645 59.867 58.200 0.036 0.000 0.988 164 S CB -0.517 62.697 63.200 0.024 0.000 0.838 164 S HN 0.291 nan 8.310 nan 0.000 0.462 165 S N 0.623 116.343 115.700 0.033 0.000 2.406 165 S HA -0.098 4.424 4.470 0.086 0.000 0.228 165 S C 2.119 176.743 174.600 0.040 0.000 1.020 165 S CA 0.733 58.948 58.200 0.026 0.000 0.965 165 S CB -1.318 61.892 63.200 0.016 0.000 0.798 165 S HN 0.677 nan 8.310 nan 0.000 0.488 166 c N 2.158 120.800 118.600 0.070 0.000 2.436 166 c HA 0.025 4.647 4.570 0.086 0.000 0.277 166 c C 2.748 176.924 174.090 0.144 0.000 1.241 166 c CA 1.331 57.729 56.329 0.115 0.000 1.721 166 c CB -1.214 41.370 42.510 0.124 0.000 2.043 166 c HN 0.670 nan 8.230 nan 0.000 0.472 167 K N 0.445 120.914 120.400 0.115 0.000 2.097 167 K HA -0.096 4.276 4.320 0.086 0.000 0.206 167 K C 2.215 178.870 176.600 0.091 0.000 1.049 167 K CA 1.762 58.120 56.287 0.119 0.000 0.933 167 K CB -0.222 32.331 32.500 0.089 0.000 0.717 167 K HN 0.447 nan 8.250 nan 0.000 0.442 168 S N 0.846 116.577 115.700 0.051 0.000 2.382 168 S HA -0.127 4.395 4.470 0.086 0.000 0.228 168 S C 2.075 176.662 174.600 -0.023 0.000 1.027 168 S CA 1.167 59.378 58.200 0.018 0.000 0.991 168 S CB -0.141 63.062 63.200 0.005 0.000 0.823 168 S HN 0.429 nan 8.310 nan 0.000 0.469 169 A N 0.078 122.862 122.820 -0.060 0.000 1.930 169 A HA 0.043 4.415 4.320 0.086 0.000 0.217 169 A C 0.440 177.793 177.584 -0.384 0.000 1.175 169 A CA 0.967 52.849 52.037 -0.257 0.000 0.627 169 A CB -0.292 18.506 19.000 -0.337 0.000 0.815 169 A HN 0.531 nan 8.150 nan 0.000 0.443 170 Y N -0.094 120.239 120.300 0.054 0.000 2.658 170 Y HA 0.324 4.926 4.550 0.087 0.000 0.362 170 Y C -2.636 173.330 175.900 0.109 0.000 1.017 170 Y CA -3.315 54.853 58.100 0.112 0.000 1.134 170 Y CB 0.426 38.994 38.460 0.179 0.000 1.144 170 Y HN 0.120 nan 8.280 nan 0.000 0.655 171 P HA 0.075 nan 4.420 nan 0.000 0.265 171 P C 1.075 178.453 177.300 0.130 0.000 1.193 171 P CA 1.311 64.484 63.100 0.122 0.000 0.765 171 P CB 0.918 32.661 31.700 0.072 0.000 0.823 172 G N 2.565 111.428 108.800 0.105 0.000 2.168 172 G HA2 -0.306 3.706 3.960 0.086 0.000 0.263 172 G HA3 -0.306 3.706 3.960 0.086 0.000 0.263 172 G C 0.685 175.635 174.900 0.083 0.000 0.977 172 G CA 0.269 45.415 45.100 0.077 0.000 0.659 172 G HN 0.597 nan 8.290 nan 0.000 0.533 173 Q N -1.117 118.771 119.800 0.147 0.000 2.245 173 Q HA 0.303 4.695 4.340 0.086 0.000 0.250 173 Q C 0.559 176.696 176.000 0.228 0.000 0.830 173 Q CA -0.194 55.702 55.803 0.156 0.000 0.950 173 Q CB 0.992 29.873 28.738 0.239 0.000 1.124 173 Q HN 0.495 nan 8.270 nan 0.000 0.502 174 I N 2.990 123.691 120.570 0.218 0.000 2.312 174 I HA 0.122 4.344 4.170 0.086 0.000 0.291 174 I C 0.928 177.127 176.117 0.137 0.000 1.031 174 I CA 0.233 61.652 61.300 0.198 0.000 1.293 174 I CB 0.568 38.670 38.000 0.169 0.000 1.403 174 I HN 0.058 nan 8.210 nan 0.000 0.484 175 T N 1.639 116.273 114.554 0.133 0.000 2.884 175 T HA 0.219 4.621 4.350 0.086 0.000 0.277 175 T C 1.263 176.019 174.700 0.095 0.000 0.976 175 T CA -0.198 61.959 62.100 0.094 0.000 0.956 175 T CB 1.184 70.100 68.868 0.079 0.000 1.113 175 T HN 0.575 nan 8.240 nan 0.000 0.554 176 S N 0.117 115.858 115.700 0.068 0.000 2.547 176 S HA -0.044 4.478 4.470 0.086 0.000 0.235 176 S C 0.935 175.578 174.600 0.072 0.000 0.980 176 S CA 0.151 58.386 58.200 0.059 0.000 0.941 176 S CB -0.646 62.569 63.200 0.025 0.000 0.763 176 S HN 0.701 nan 8.310 nan 0.000 0.532 177 N N 0.795 119.555 118.700 0.100 0.000 2.251 177 N HA 0.382 5.174 4.740 0.086 0.000 0.217 177 N C -0.538 175.103 175.510 0.218 0.000 1.124 177 N CA 0.207 53.350 53.050 0.155 0.000 0.843 177 N CB 0.364 38.964 38.487 0.189 0.000 1.024 177 N HN 0.516 nan 8.380 nan 0.000 0.501 178 M N 0.392 120.105 119.600 0.189 0.000 2.518 178 M HA 0.455 4.987 4.480 0.086 0.000 0.300 178 M C -1.266 175.165 176.300 0.218 0.000 1.175 178 M CA -1.007 54.382 55.300 0.148 0.000 0.890 178 M CB 2.549 35.218 32.600 0.114 0.000 1.710 178 M HN -0.034 nan 8.290 nan 0.000 0.453 179 F N -0.710 119.286 119.950 0.077 0.000 2.613 179 F HA 0.857 5.434 4.527 0.083 0.000 0.314 179 F C -1.383 174.465 175.800 0.079 0.000 1.075 179 F CA -1.207 56.833 58.000 0.066 0.000 0.945 179 F CB 0.848 39.887 39.000 0.065 0.000 1.310 179 F HN 0.477 nan 8.300 nan 0.000 0.467 180 c N 2.250 121.005 118.600 0.259 0.000 2.370 180 c HA 0.953 5.575 4.570 0.086 0.000 0.354 180 c C 0.248 174.552 174.090 0.357 0.000 1.218 180 c CA 0.004 56.441 56.329 0.179 0.000 2.154 180 c CB 0.352 42.934 42.510 0.121 0.000 2.391 180 c HN 1.069 nan 8.230 nan 0.000 0.540 181 A N 1.912 124.927 122.820 0.326 0.000 2.515 181 A HA 0.985 5.357 4.320 0.086 0.000 0.298 181 A C -0.052 177.604 177.584 0.120 0.000 1.059 181 A CA 0.383 52.533 52.037 0.187 0.000 0.698 181 A CB 1.304 20.353 19.000 0.081 0.000 1.289 181 A HN 2.081 nan 8.150 nan 0.000 0.404 182 G N -0.394 108.352 108.800 -0.090 0.000 2.217 182 G HA2 0.319 4.331 3.960 0.086 0.000 0.173 182 G HA3 0.319 4.331 3.960 0.086 0.000 0.173 182 G C -1.641 172.960 174.900 -0.498 0.000 1.324 182 G CA -0.198 44.807 45.100 -0.158 0.000 1.225 182 G HN 1.325 nan 8.290 nan 0.000 0.494 183 Y N 0.464 120.799 120.300 0.058 0.000 2.332 183 Y HA 0.536 5.137 4.550 0.085 0.000 0.325 183 Y C 1.246 177.162 175.900 0.026 0.000 1.054 183 Y CA -0.771 57.352 58.100 0.038 0.000 1.119 183 Y CB 1.722 40.202 38.460 0.033 0.000 1.168 183 Y HN 0.425 nan 8.280 nan 0.000 0.439 184 L N 2.123 123.417 121.223 0.118 0.000 2.275 184 L HA -0.151 4.241 4.340 0.086 0.000 0.215 184 L C 2.241 179.151 176.870 0.067 0.000 1.119 184 L CA 1.167 56.045 54.840 0.063 0.000 0.790 184 L CB -0.043 42.032 42.059 0.027 0.000 0.919 184 L HN 0.722 nan 8.230 nan 0.000 0.443 185 E N 1.047 121.307 120.200 0.100 0.000 2.347 185 E HA 0.007 4.409 4.350 0.086 0.000 0.196 185 E C 1.046 177.679 176.600 0.055 0.000 1.008 185 E CA 0.814 57.254 56.400 0.066 0.000 0.852 185 E CB -0.131 29.606 29.700 0.062 0.000 0.783 185 E HN 0.345 nan 8.360 nan 0.000 0.505 186 G N -0.146 108.704 108.800 0.083 0.000 2.796 186 G HA2 -0.022 3.990 3.960 0.086 0.000 0.571 186 G HA3 -0.022 3.990 3.960 0.086 0.000 0.571 186 G C 0.737 175.660 174.900 0.038 0.000 1.370 186 G CA 0.587 45.725 45.100 0.064 0.000 0.856 186 G HN 1.018 nan 8.290 nan 0.000 0.538 187 G N -1.554 107.261 108.800 0.025 0.000 2.268 187 G HA2 -0.154 3.858 3.960 0.086 0.000 0.240 187 G HA3 -0.154 3.858 3.960 0.086 0.000 0.240 187 G C 0.250 175.142 174.900 -0.012 0.000 1.010 187 G CA 1.488 46.584 45.100 -0.006 0.000 0.618 187 G HN 1.447 nan 8.290 nan 0.000 0.516 188 K N 0.588 121.000 120.400 0.019 0.000 2.578 188 K HA 0.611 4.982 4.320 0.086 0.000 0.250 188 K C -1.606 175.097 176.600 0.171 0.000 0.955 188 K CA -0.720 55.595 56.287 0.047 0.000 0.825 188 K CB 2.171 34.609 32.500 -0.104 0.000 1.151 188 K HN 0.156 nan 8.250 nan 0.000 0.432 189 D N 0.456 120.934 120.400 0.130 0.000 2.710 189 D HA 0.160 4.852 4.640 0.086 0.000 0.276 189 D C -0.803 175.565 176.300 0.114 0.000 1.267 189 D CA -0.323 53.763 54.000 0.144 0.000 0.772 189 D CB 1.678 42.542 40.800 0.108 0.000 1.299 189 D HN 0.387 nan 8.370 nan 0.000 0.421 190 S N -0.305 115.480 115.700 0.143 0.000 2.655 190 S HA 0.728 5.250 4.470 0.086 0.000 0.265 190 S C 0.164 174.805 174.600 0.068 0.000 1.240 190 S CA -0.417 57.852 58.200 0.113 0.000 0.986 190 S CB 1.343 64.651 63.200 0.180 0.000 0.985 190 S HN 0.701 nan 8.310 nan 0.000 0.562 191 c N -0.642 118.000 118.600 0.070 0.000 3.314 191 c HA 0.506 5.127 4.570 0.086 0.000 0.344 191 c C -1.299 172.857 174.090 0.110 0.000 1.461 191 c CA -0.515 55.851 56.329 0.062 0.000 1.249 191 c CB 0.804 43.326 42.510 0.020 0.000 1.632 191 c HN 1.021 nan 8.230 nan 0.000 0.452 192 Q N 0.767 120.641 119.800 0.124 0.000 2.304 192 Q HA 0.382 4.773 4.340 0.086 0.000 0.315 192 Q C 1.079 177.263 176.000 0.306 0.000 1.075 192 Q CA 2.434 58.361 55.803 0.205 0.000 0.988 192 Q CB 0.081 28.948 28.738 0.215 0.000 1.146 192 Q HN 1.586 nan 8.270 nan 0.000 0.383 193 G N 2.619 111.629 108.800 0.350 0.000 2.258 193 G HA2 -0.249 3.763 3.960 0.086 0.000 0.233 193 G HA3 -0.249 3.763 3.960 0.086 0.000 0.233 193 G C 0.538 175.697 174.900 0.433 0.000 1.006 193 G CA 0.176 45.553 45.100 0.461 0.000 0.620 193 G HN 0.646 nan 8.290 nan 0.000 0.511 194 D N 1.135 121.712 120.400 0.295 0.000 2.348 194 D HA 0.191 4.883 4.640 0.086 0.000 0.211 194 D C 1.346 177.771 176.300 0.209 0.000 0.998 194 D CA 0.729 54.870 54.000 0.236 0.000 0.873 194 D CB 0.058 40.955 40.800 0.161 0.000 0.925 194 D HN 0.364 nan 8.370 nan 0.000 0.524 195 S N -0.244 115.588 115.700 0.221 0.000 2.642 195 S HA 0.206 4.728 4.470 0.086 0.000 0.308 195 S C 1.589 176.233 174.600 0.075 0.000 1.255 195 S CA 0.937 59.263 58.200 0.210 0.000 1.057 195 S CB 0.592 63.993 63.200 0.334 0.000 0.785 195 S HN 0.502 nan 8.310 nan 0.000 0.500 196 G N 2.315 111.140 108.800 0.040 0.000 2.234 196 G HA2 -0.206 3.806 3.960 0.086 0.000 0.260 196 G HA3 -0.206 3.806 3.960 0.086 0.000 0.260 196 G C 0.437 175.380 174.900 0.071 0.000 0.987 196 G CA 0.066 45.164 45.100 -0.004 0.000 0.625 196 G HN 1.143 nan 8.290 nan 0.000 0.532 197 G N 0.558 109.428 108.800 0.117 0.000 2.616 197 G HA2 0.622 4.633 3.960 0.086 0.000 0.268 197 G HA3 0.622 4.633 3.960 0.086 0.000 0.268 197 G C -1.969 173.020 174.900 0.148 0.000 1.213 197 G CA -0.351 44.831 45.100 0.137 0.000 0.926 197 G HN 0.323 nan 8.290 nan 0.000 0.523 198 P HA 0.322 nan 4.420 nan 0.000 0.282 198 P C -0.787 176.575 177.300 0.104 0.000 1.249 198 P CA -0.394 62.800 63.100 0.156 0.000 0.806 198 P CB 1.801 33.671 31.700 0.283 0.000 0.984 199 V N 3.526 123.476 119.914 0.061 0.000 2.349 199 V HA 0.241 4.413 4.120 0.086 0.000 0.284 199 V C 0.152 176.252 176.094 0.011 0.000 1.014 199 V CA -0.641 61.654 62.300 -0.008 0.000 0.826 199 V CB 1.798 33.565 31.823 -0.093 0.000 1.009 199 V HN 0.265 nan 8.190 nan 0.000 0.431 200 V N 4.156 124.071 119.914 0.003 0.000 2.448 200 V HA 0.492 4.664 4.120 0.086 0.000 0.295 200 V C -0.317 175.761 176.094 -0.025 0.000 1.025 200 V CA -0.320 61.955 62.300 -0.042 0.000 0.859 200 V CB 1.800 33.571 31.823 -0.087 0.000 0.988 200 V HN 0.988 nan 8.190 nan 0.000 0.431 201 c N 2.691 121.263 118.600 -0.047 0.000 2.397 201 c HA 0.508 5.130 4.570 0.086 0.000 0.325 201 c C 0.860 174.923 174.090 -0.044 0.000 1.201 201 c CA -0.895 55.406 56.329 -0.045 0.000 1.377 201 c CB 0.395 42.860 42.510 -0.075 0.000 2.038 201 c HN 1.009 nan 8.230 nan 0.000 0.457 202 S N 1.438 117.122 115.700 -0.027 0.000 3.559 202 S HA -0.109 4.413 4.470 0.086 0.000 0.369 202 S C 1.247 175.831 174.600 -0.027 0.000 0.987 202 S CA 1.569 59.756 58.200 -0.022 0.000 1.187 202 S CB -1.499 61.685 63.200 -0.027 0.000 0.914 202 S HN 2.454 nan 8.310 nan 0.000 0.480 203 G N -0.648 108.134 108.800 -0.030 0.000 2.148 203 G HA2 -0.304 3.708 3.960 0.086 0.000 0.254 203 G HA3 -0.304 3.708 3.960 0.086 0.000 0.254 203 G C -0.216 174.634 174.900 -0.083 0.000 0.981 203 G CA 0.627 45.700 45.100 -0.044 0.000 0.670 203 G HN 0.575 nan 8.290 nan 0.000 0.528 204 K N -0.370 119.978 120.400 -0.086 0.000 2.316 204 K HA 0.579 4.951 4.320 0.086 0.000 0.251 204 K C -0.339 176.199 176.600 -0.103 0.000 0.934 204 K CA -1.377 54.858 56.287 -0.088 0.000 0.802 204 K CB 2.212 34.679 32.500 -0.056 0.000 1.171 204 K HN 0.223 nan 8.250 nan 0.000 0.426 205 L N 3.862 125.023 121.223 -0.104 0.000 2.536 205 L HA 0.025 4.417 4.340 0.086 0.000 0.282 205 L C 0.953 177.833 176.870 0.016 0.000 1.147 205 L CA 0.787 55.587 54.840 -0.067 0.000 0.936 205 L CB 0.109 42.132 42.059 -0.060 0.000 1.279 205 L HN 0.430 nan 8.230 nan 0.000 0.461 206 Q N 3.420 123.241 119.800 0.035 0.000 2.391 206 Q HA 0.366 4.758 4.340 0.086 0.000 0.211 206 Q C 0.603 176.774 176.000 0.284 0.000 0.908 206 Q CA 0.658 56.509 55.803 0.080 0.000 0.920 206 Q CB 1.022 29.730 28.738 -0.051 0.000 1.056 206 Q HN 0.764 nan 8.270 nan 0.000 0.523 207 G N 0.115 109.089 108.800 0.290 0.000 2.672 207 G HA2 0.680 4.691 3.960 0.086 0.000 0.292 207 G HA3 0.680 4.691 3.960 0.086 0.000 0.292 207 G C -1.360 173.657 174.900 0.195 0.000 1.375 207 G CA -0.560 44.748 45.100 0.348 0.000 0.890 207 G HN 0.017 nan 8.290 nan 0.000 0.476 208 I N 0.525 121.212 120.570 0.195 0.000 2.498 208 I HA 0.256 4.478 4.170 0.086 0.000 0.290 208 I C -0.039 176.231 176.117 0.253 0.000 1.032 208 I CA -1.092 60.315 61.300 0.179 0.000 1.073 208 I CB 2.487 40.555 38.000 0.113 0.000 1.251 208 I HN 0.163 nan 8.210 nan 0.000 0.426 209 V N 4.957 125.036 119.914 0.276 0.000 2.475 209 V HA -0.031 4.141 4.120 0.086 0.000 0.292 209 V C 0.838 177.003 176.094 0.119 0.000 1.003 209 V CA 0.786 63.216 62.300 0.216 0.000 1.120 209 V CB 0.628 32.584 31.823 0.221 0.000 0.937 209 V HN 0.979 nan 8.190 nan 0.000 0.476 210 S N 5.182 120.846 115.700 -0.060 0.000 3.066 210 S HA 0.343 4.864 4.470 0.086 0.000 0.235 210 S C -0.001 174.680 174.600 0.135 0.000 0.995 210 S CA 0.062 58.346 58.200 0.141 0.000 0.835 210 S CB 0.555 63.827 63.200 0.119 0.000 0.814 210 S HN 0.886 nan 8.310 nan 0.000 0.594 211 W N -0.154 120.969 121.300 -0.295 0.000 2.937 211 W HA 0.620 5.331 4.660 0.085 0.000 0.360 211 W C -0.608 175.720 176.519 -0.318 0.000 1.215 211 W CA -0.495 56.679 57.345 -0.286 0.000 1.183 211 W CB 0.326 29.619 29.460 -0.279 0.000 1.458 211 W HN 0.594 nan 8.180 nan 0.000 0.574 212 G N 0.073 108.905 108.800 0.054 0.000 2.368 212 G HA2 0.392 4.404 3.960 0.086 0.000 0.293 212 G HA3 0.392 4.404 3.960 0.086 0.000 0.293 212 G C -1.919 173.119 174.900 0.229 0.000 1.467 212 G CA -0.414 44.643 45.100 -0.072 0.000 0.804 212 G HN 0.765 nan 8.290 nan 0.000 0.535 213 S N 0.384 116.284 115.700 0.335 0.000 2.399 213 S HA 0.573 5.095 4.470 0.086 0.000 0.301 213 S C 1.235 175.931 174.600 0.161 0.000 1.093 213 S CA 1.411 59.781 58.200 0.283 0.000 1.077 213 S CB -0.355 63.052 63.200 0.345 0.000 0.980 213 S HN 2.571 nan 8.310 nan 0.000 0.494 214 G N 3.940 112.811 108.800 0.118 0.000 2.575 214 G HA2 -0.236 3.776 3.960 0.086 0.000 0.267 214 G HA3 -0.236 3.776 3.960 0.086 0.000 0.267 214 G C -0.279 174.664 174.900 0.071 0.000 1.264 214 G CA -0.021 45.127 45.100 0.080 0.000 0.935 214 G HN 1.292 nan 8.290 nan 0.000 0.568 215 c N -0.677 117.955 118.600 0.054 0.000 2.609 215 c HA 0.852 5.474 4.570 0.086 0.000 0.313 215 c C 1.127 175.243 174.090 0.044 0.000 1.175 215 c CA 0.715 57.072 56.329 0.046 0.000 1.434 215 c CB 0.567 43.097 42.510 0.032 0.000 2.005 215 c HN 2.705 nan 8.230 nan 0.000 0.471 216 A N 1.793 124.646 122.820 0.055 0.000 2.860 216 A HA -0.172 4.200 4.320 0.086 0.000 0.267 216 A C 0.245 177.856 177.584 0.045 0.000 1.421 216 A CA 0.944 53.014 52.037 0.056 0.000 0.831 216 A CB -1.583 17.440 19.000 0.039 0.000 1.041 216 A HN 0.854 nan 8.150 nan 0.000 0.623 217 Q N 0.107 119.934 119.800 0.045 0.000 2.299 217 Q HA 0.307 4.699 4.340 0.086 0.000 0.246 217 Q C 0.444 176.458 176.000 0.023 0.000 0.935 217 Q CA -0.210 55.612 55.803 0.031 0.000 0.887 217 Q CB 0.788 29.545 28.738 0.032 0.000 1.223 217 Q HN 0.600 nan 8.270 nan 0.000 0.439 218 K N 1.704 122.111 120.400 0.013 0.000 2.484 218 K HA -0.121 4.250 4.320 0.086 0.000 0.280 218 K C -0.291 176.295 176.600 -0.022 0.000 1.013 218 K CA 0.609 56.899 56.287 0.005 0.000 1.029 218 K CB 0.010 32.511 32.500 0.003 0.000 0.902 218 K HN 0.666 nan 8.250 nan 0.000 0.481 219 N N 1.769 120.452 118.700 -0.029 0.000 2.778 219 N HA -0.164 4.628 4.740 0.086 0.000 0.249 219 N C -1.222 174.184 175.510 -0.173 0.000 1.069 219 N CA 0.849 53.851 53.050 -0.080 0.000 0.831 219 N CB -0.293 38.145 38.487 -0.082 0.000 1.142 219 N HN 0.502 nan 8.380 nan 0.000 0.573 220 K N -0.001 120.330 120.400 -0.116 0.000 2.842 220 K HA 0.290 4.662 4.320 0.086 0.000 0.176 220 K C -2.579 174.049 176.600 0.047 0.000 1.080 220 K CA -1.239 54.961 56.287 -0.145 0.000 0.954 220 K CB 1.449 33.921 32.500 -0.047 0.000 1.203 220 K HN 0.133 nan 8.250 nan 0.000 0.611 221 P HA 0.080 nan 4.420 nan 0.000 0.274 221 P C 0.445 177.787 177.300 0.069 0.000 1.256 221 P CA -0.212 62.949 63.100 0.101 0.000 0.795 221 P CB 0.756 32.508 31.700 0.087 0.000 1.038 222 G N -0.329 108.478 108.800 0.011 0.000 2.491 222 G HA2 0.388 4.400 3.960 0.086 0.000 0.242 222 G HA3 0.388 4.400 3.960 0.086 0.000 0.242 222 G C -0.547 173.988 174.900 -0.608 0.000 1.266 222 G CA -0.299 44.621 45.100 -0.299 0.000 0.844 222 G HN 0.332 nan 8.290 nan 0.000 0.571 223 V N 2.159 121.391 119.914 -1.137 0.000 2.459 223 V HA 0.469 4.641 4.120 0.086 0.000 0.295 223 V C -0.966 174.361 176.094 -1.279 0.000 1.029 223 V CA -0.681 60.900 62.300 -1.199 0.000 0.874 223 V CB 1.037 31.730 31.823 -1.884 0.000 0.985 223 V HN 0.638 nan 8.190 nan 0.000 0.438 224 Y N 0.739 120.617 120.300 -0.702 0.000 2.462 224 Y HA 0.479 5.080 4.550 0.085 0.000 0.346 224 Y C 0.809 176.420 175.900 -0.482 0.000 0.976 224 Y CA -0.844 56.854 58.100 -0.669 0.000 1.044 224 Y CB 1.938 39.722 38.460 -1.127 0.000 1.230 224 Y HN 0.559 nan 8.280 nan 0.000 0.455 225 T N 2.749 117.282 114.554 -0.036 0.000 2.888 225 T HA 0.033 4.435 4.350 0.086 0.000 0.301 225 T C 0.102 174.950 174.700 0.248 0.000 1.001 225 T CA -0.350 61.809 62.100 0.099 0.000 1.147 225 T CB 0.141 69.052 68.868 0.071 0.000 0.931 225 T HN 0.393 nan 8.240 nan 0.000 0.541 226 K N 3.877 124.510 120.400 0.388 0.000 2.150 226 K HA 0.217 4.588 4.320 0.086 0.000 0.261 226 K C 1.016 177.878 176.600 0.437 0.000 1.127 226 K CA -0.326 56.260 56.287 0.498 0.000 0.989 226 K CB -0.158 32.582 32.500 0.400 0.000 1.475 226 K HN 0.392 nan 8.250 nan 0.000 0.391 227 V N 3.084 123.237 119.914 0.399 0.000 2.469 227 V HA -0.344 3.828 4.120 0.086 0.000 0.251 227 V C 2.313 178.579 176.094 0.288 0.000 1.064 227 V CA 1.845 64.370 62.300 0.375 0.000 1.066 227 V CB -0.972 30.999 31.823 0.246 0.000 0.667 227 V HN 0.989 nan 8.190 nan 0.000 0.461 228 c N 0.471 119.168 118.600 0.163 0.000 2.419 228 c HA -0.102 4.520 4.570 0.086 0.000 0.281 228 c C 2.331 176.434 174.090 0.021 0.000 1.336 228 c CA 0.653 57.025 56.329 0.073 0.000 1.770 228 c CB -1.663 40.859 42.510 0.020 0.000 1.929 228 c HN 0.571 nan 8.230 nan 0.000 0.509 229 N N 0.378 119.043 118.700 -0.059 0.000 2.453 229 N HA -0.016 4.775 4.740 0.086 0.000 0.183 229 N C 0.815 176.065 175.510 -0.434 0.000 1.041 229 N CA 1.174 54.034 53.050 -0.317 0.000 0.900 229 N CB -0.432 37.709 38.487 -0.577 0.000 0.961 229 N HN 0.770 nan 8.380 nan 0.000 0.443 230 Y N -1.190 119.194 120.300 0.140 0.000 2.481 230 Y HA 0.267 4.869 4.550 0.087 0.000 0.247 230 Y C 1.813 177.874 175.900 0.269 0.000 1.151 230 Y CA -0.291 57.960 58.100 0.252 0.000 1.238 230 Y CB 0.195 38.833 38.460 0.298 0.000 1.179 230 Y HN -0.201 nan 8.280 nan 0.000 0.524 231 V N -0.737 119.319 119.914 0.236 0.000 2.343 231 V HA -0.297 3.875 4.120 0.086 0.000 0.247 231 V C 2.468 178.630 176.094 0.115 0.000 1.051 231 V CA 2.298 64.688 62.300 0.150 0.000 1.036 231 V CB -0.626 31.245 31.823 0.080 0.000 0.654 231 V HN 0.478 nan 8.190 nan 0.000 0.451 232 S N -1.131 114.643 115.700 0.123 0.000 2.359 232 S HA -0.296 4.226 4.470 0.086 0.000 0.224 232 S C 1.703 176.384 174.600 0.135 0.000 1.035 232 S CA 2.194 60.453 58.200 0.098 0.000 1.018 232 S CB -0.520 62.736 63.200 0.093 0.000 0.876 232 S HN 0.743 nan 8.310 nan 0.000 0.448 233 W N 1.737 123.073 121.300 0.060 0.000 2.358 233 W HA -0.024 4.688 4.660 0.086 0.000 0.303 233 W C 1.763 178.284 176.519 0.003 0.000 1.208 233 W CA 1.445 58.825 57.345 0.059 0.000 1.274 233 W CB -0.553 29.012 29.460 0.174 0.000 1.138 233 W HN 0.324 nan 8.180 nan 0.000 0.515 234 I N 0.947 121.463 120.570 -0.091 0.000 2.163 234 I HA -0.357 3.864 4.170 0.086 0.000 0.243 234 I C 2.449 178.299 176.117 -0.445 0.000 1.085 234 I CA 1.865 62.911 61.300 -0.424 0.000 1.347 234 I CB -0.632 37.299 38.000 -0.115 0.000 1.044 234 I HN -0.057 nan 8.210 nan 0.000 0.408 235 K N 0.298 120.555 120.400 -0.238 0.000 2.057 235 K HA -0.211 4.161 4.320 0.086 0.000 0.207 235 K C 2.196 178.645 176.600 -0.253 0.000 1.049 235 K CA 1.421 57.576 56.287 -0.219 0.000 0.931 235 K CB -0.177 32.257 32.500 -0.111 0.000 0.714 235 K HN 0.373 nan 8.250 nan 0.000 0.440 236 Q N -0.118 119.550 119.800 -0.221 0.000 2.119 236 Q HA -0.097 4.295 4.340 0.086 0.000 0.201 236 Q C 2.068 177.898 176.000 -0.284 0.000 0.972 236 Q CA 1.634 57.325 55.803 -0.188 0.000 0.847 236 Q CB -0.001 28.677 28.738 -0.100 0.000 0.903 236 Q HN 0.279 nan 8.270 nan 0.000 0.433 237 T N 1.190 115.455 114.554 -0.482 0.000 2.674 237 T HA -0.130 4.272 4.350 0.086 0.000 0.265 237 T C 1.841 176.186 174.700 -0.592 0.000 1.039 237 T CA 1.082 62.834 62.100 -0.579 0.000 1.150 237 T CB -0.223 68.062 68.868 -0.970 0.000 0.864 237 T HN 0.199 nan 8.240 nan 0.000 0.427 238 I N 1.424 121.521 120.570 -0.789 0.000 2.208 238 I HA -0.209 4.013 4.170 0.086 0.000 0.245 238 I C 2.875 178.779 176.117 -0.354 0.000 1.097 238 I CA 1.136 61.909 61.300 -0.879 0.000 1.363 238 I CB -0.471 36.971 38.000 -0.930 0.000 1.051 238 I HN 0.196 nan 8.210 nan 0.000 0.413 239 A N -0.679 121.984 122.820 -0.261 0.000 2.076 239 A HA -0.149 4.223 4.320 0.086 0.000 0.220 239 A C 2.235 179.777 177.584 -0.070 0.000 1.160 239 A CA 1.979 53.940 52.037 -0.128 0.000 0.653 239 A CB -0.324 18.610 19.000 -0.111 0.000 0.801 239 A HN 0.395 nan 8.150 nan 0.000 0.455 240 S N -0.627 115.024 115.700 -0.083 0.000 2.629 240 S HA 0.227 4.749 4.470 0.086 0.000 0.236 240 S C 0.207 174.822 174.600 0.025 0.000 1.010 240 S CA -0.602 57.582 58.200 -0.026 0.000 0.981 240 S CB -0.005 63.172 63.200 -0.037 0.000 0.919 240 S HN 0.583 nan 8.310 nan 0.000 0.514 241 N N 0.000 118.747 118.700 0.078 0.000 1.763 241 N HA 0.000 4.792 4.740 0.086 0.000 0.220 241 N CA 0.000 53.180 53.050 0.217 0.000 0.885 241 N CB 0.000 38.668 38.487 0.301 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667