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 2dqa_1_A DATA FIRST_RESID 1 DATA SEQUENCE FAPGMVSQKc LLcMcKLESG GcKPIGcRMD VGSLScGYFQ IKQPYWIDcG DATA SEQUENCE KPGKDWKScS NDINcSSKcV QQYMKRYATH YRcPLNcEGF AREHNGGPNG DATA SEQUENCE cHSSRTLKYW ELLQKIPGcK GVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.800 175.800 -0.001 0.000 0.967 1 F CA 0.000 58.008 58.000 0.013 0.000 1.383 1 F CB 0.000 39.029 39.000 0.048 0.000 1.145 2 A N 2.591 125.538 122.820 0.211 0.000 2.531 2 A HA 0.495 4.825 4.320 0.018 0.000 0.236 2 A C -2.385 175.240 177.584 0.068 0.000 1.062 2 A CA -0.798 51.298 52.037 0.097 0.000 0.760 2 A CB -0.654 18.384 19.000 0.063 0.000 0.995 2 A HN 0.315 nan 8.150 nan 0.000 0.501 3 P HA 0.564 nan 4.420 nan 0.000 0.276 3 P C 0.382 177.672 177.300 -0.017 0.000 1.252 3 P CA 0.616 63.727 63.100 0.018 0.000 0.802 3 P CB 1.398 33.108 31.700 0.016 0.000 1.035 4 G N 0.119 108.900 108.800 -0.032 0.000 2.350 4 G HA2 0.104 4.074 3.960 0.018 0.000 0.276 4 G HA3 0.104 4.074 3.960 0.018 0.000 0.276 4 G C 0.519 175.369 174.900 -0.084 0.000 1.313 4 G CA -0.014 45.045 45.100 -0.067 0.000 0.903 4 G HN 0.467 nan 8.290 nan 0.000 0.490 5 M N -0.434 119.080 119.600 -0.143 0.000 2.419 5 M HA 0.309 4.800 4.480 0.018 0.000 0.264 5 M C 0.619 176.784 176.300 -0.224 0.000 1.082 5 M CA 0.874 56.100 55.300 -0.123 0.000 1.119 5 M CB -0.295 32.270 32.600 -0.058 0.000 1.398 5 M HN 0.136 nan 8.290 nan 0.000 0.453 6 V N 3.413 123.048 119.914 -0.466 0.000 2.470 6 V HA 0.138 4.268 4.120 0.018 0.000 0.276 6 V C 0.816 176.854 176.094 -0.093 0.000 1.040 6 V CA -0.578 61.485 62.300 -0.395 0.000 1.008 6 V CB 0.569 32.097 31.823 -0.492 0.000 0.990 6 V HN 0.572 nan 8.190 nan 0.000 0.477 7 S N 4.921 120.648 115.700 0.046 0.000 2.573 7 S HA 0.075 4.555 4.470 0.018 0.000 0.277 7 S C 0.963 175.593 174.600 0.050 0.000 1.346 7 S CA -0.339 57.901 58.200 0.066 0.000 1.034 7 S CB 0.929 64.193 63.200 0.107 0.000 0.879 7 S HN 0.664 nan 8.310 nan 0.000 0.528 8 Q N 2.086 121.938 119.800 0.087 0.000 2.124 8 Q HA -0.120 4.231 4.340 0.018 0.000 0.202 8 Q C 2.012 178.097 176.000 0.142 0.000 0.977 8 Q CA 1.785 57.679 55.803 0.152 0.000 0.850 8 Q CB -0.477 28.375 28.738 0.191 0.000 0.901 8 Q HN 0.813 nan 8.270 nan 0.000 0.429 9 K N 0.034 120.504 120.400 0.117 0.000 2.057 9 K HA -0.120 4.211 4.320 0.018 0.000 0.207 9 K C 2.363 179.020 176.600 0.095 0.000 1.049 9 K CA 1.305 57.658 56.287 0.110 0.000 0.931 9 K CB -0.393 32.167 32.500 0.100 0.000 0.714 9 K HN 0.199 nan 8.250 nan 0.000 0.440 10 c N 1.303 119.961 118.600 0.096 0.000 2.432 10 c HA -0.062 4.518 4.570 0.018 0.000 0.277 10 c C 2.444 176.559 174.090 0.043 0.000 1.249 10 c CA 0.624 57.022 56.329 0.115 0.000 1.725 10 c CB -0.950 41.659 42.510 0.165 0.000 2.028 10 c HN 0.404 nan 8.230 nan 0.000 0.477 11 L N 0.400 121.577 121.223 -0.078 0.000 2.042 11 L HA -0.159 4.191 4.340 0.018 0.000 0.210 11 L C 2.719 179.401 176.870 -0.313 0.000 1.076 11 L CA 1.307 55.987 54.840 -0.267 0.000 0.749 11 L CB -0.750 40.912 42.059 -0.661 0.000 0.893 11 L HN 0.464 nan 8.230 nan 0.000 0.432 12 L N -0.624 120.493 121.223 -0.177 0.000 2.046 12 L HA -0.275 4.075 4.340 0.018 0.000 0.208 12 L C 2.618 179.515 176.870 0.044 0.000 1.077 12 L CA 1.760 56.649 54.840 0.081 0.000 0.747 12 L CB -0.343 41.876 42.059 0.267 0.000 0.896 12 L HN 0.467 nan 8.230 nan 0.000 0.432 13 c N -0.172 118.453 118.600 0.042 0.000 2.429 13 c HA -0.214 4.367 4.570 0.018 0.000 0.277 13 c C 2.818 176.920 174.090 0.019 0.000 1.262 13 c CA 0.900 57.248 56.329 0.032 0.000 1.733 13 c CB -0.771 41.770 42.510 0.053 0.000 2.010 13 c HN 0.534 nan 8.230 nan 0.000 0.483 14 M N -0.629 119.004 119.600 0.056 0.000 2.117 14 M HA -0.179 4.311 4.480 0.018 0.000 0.262 14 M C 2.479 178.775 176.300 -0.006 0.000 1.065 14 M CA 1.571 56.932 55.300 0.101 0.000 1.114 14 M CB -0.709 32.000 32.600 0.183 0.000 1.361 14 M HN 0.566 nan 8.290 nan 0.000 0.408 15 c N 1.065 119.550 118.600 -0.190 0.000 2.429 15 c HA -0.141 4.439 4.570 0.018 0.000 0.277 15 c C 2.624 176.614 174.090 -0.167 0.000 1.262 15 c CA 1.211 57.246 56.329 -0.489 0.000 1.733 15 c CB -0.717 41.482 42.510 -0.519 0.000 2.010 15 c HN 0.461 nan 8.230 nan 0.000 0.483 16 K N -0.021 120.342 120.400 -0.062 0.000 2.057 16 K HA -0.171 4.159 4.320 0.018 0.000 0.207 16 K C 1.799 178.378 176.600 -0.036 0.000 1.049 16 K CA 1.512 57.783 56.287 -0.026 0.000 0.931 16 K CB -0.395 32.102 32.500 -0.006 0.000 0.714 16 K HN 0.471 nan 8.250 nan 0.000 0.440 17 L N 1.604 122.803 121.223 -0.039 0.000 2.005 17 L HA -0.128 4.223 4.340 0.018 0.000 0.207 17 L C 1.955 178.828 176.870 0.005 0.000 1.072 17 L CA 1.879 56.696 54.840 -0.038 0.000 0.744 17 L CB -0.388 41.618 42.059 -0.087 0.000 0.895 17 L HN 0.064 nan 8.230 nan 0.000 0.433 18 E N 0.007 120.228 120.200 0.036 0.000 2.072 18 E HA -0.113 4.247 4.350 0.018 0.000 0.191 18 E C 1.968 178.578 176.600 0.016 0.000 0.985 18 E CA 1.512 57.959 56.400 0.079 0.000 0.801 18 E CB -0.236 29.549 29.700 0.143 0.000 0.750 18 E HN 0.725 nan 8.360 nan 0.000 0.452 19 S N -1.486 114.192 115.700 -0.035 0.000 2.650 19 S HA 0.383 4.864 4.470 0.018 0.000 0.240 19 S C 1.039 175.606 174.600 -0.054 0.000 1.007 19 S CA 0.227 58.391 58.200 -0.061 0.000 0.984 19 S CB 0.807 63.938 63.200 -0.115 0.000 0.910 19 S HN 0.236 nan 8.310 nan 0.000 0.509 20 G N 0.535 109.314 108.800 -0.036 0.000 2.324 20 G HA2 0.250 4.220 3.960 0.018 0.000 0.292 20 G HA3 0.250 4.220 3.960 0.018 0.000 0.292 20 G C 0.856 175.740 174.900 -0.026 0.000 1.079 20 G CA 0.020 45.102 45.100 -0.030 0.000 1.026 20 G HN 1.875 nan 8.290 nan 0.000 0.506 21 G N -2.130 106.660 108.800 -0.017 0.000 2.159 21 G HA2 0.153 4.123 3.960 0.018 0.000 0.170 21 G HA3 0.153 4.123 3.960 0.018 0.000 0.170 21 G C 1.269 176.185 174.900 0.027 0.000 1.007 21 G CA 1.244 46.344 45.100 0.001 0.000 0.672 21 G HN 2.518 nan 8.290 nan 0.000 0.507 22 c N -0.065 118.551 118.600 0.027 0.000 3.661 22 c HA 0.078 4.658 4.570 0.018 0.000 0.309 22 c C 0.132 174.341 174.090 0.199 0.000 1.057 22 c CA 0.923 57.325 56.329 0.122 0.000 2.424 22 c CB -1.843 40.756 42.510 0.148 0.000 1.430 22 c HN 0.636 nan 8.230 nan 0.000 0.551 23 K N 4.127 124.515 120.400 -0.021 0.000 2.469 23 K HA 0.604 4.934 4.320 0.018 0.000 0.254 23 K C -2.567 173.558 176.600 -0.792 0.000 0.939 23 K CA -1.497 54.642 56.287 -0.247 0.000 0.812 23 K CB 2.256 34.671 32.500 -0.141 0.000 1.301 23 K HN 0.243 nan 8.250 nan 0.000 0.433 24 P HA 0.184 nan 4.420 nan 0.000 0.231 24 P C 0.622 177.681 177.300 -0.402 0.000 1.811 24 P CA -0.163 62.425 63.100 -0.853 0.000 1.051 24 P CB -0.689 30.699 31.700 -0.521 0.000 1.951 25 I N -1.869 118.498 120.570 -0.339 0.000 3.684 25 I HA 0.268 4.449 4.170 0.018 0.000 0.304 25 I C 0.947 176.963 176.117 -0.168 0.000 1.278 25 I CA -0.042 61.135 61.300 -0.204 0.000 1.272 25 I CB -0.675 37.231 38.000 -0.157 0.000 1.029 25 I HN 0.276 nan 8.210 nan 0.000 0.458 26 G N 1.281 109.966 108.800 -0.192 0.000 2.569 26 G HA2 -0.266 3.704 3.960 0.018 0.000 0.259 26 G HA3 -0.266 3.704 3.960 0.018 0.000 0.259 26 G C -0.303 174.497 174.900 -0.167 0.000 1.263 26 G CA -0.145 44.843 45.100 -0.186 0.000 0.928 26 G HN 0.531 nan 8.290 nan 0.000 0.572 27 c N 1.368 119.866 118.600 -0.171 0.000 2.358 27 c HA 0.924 5.504 4.570 0.018 0.000 0.342 27 c C 0.351 174.396 174.090 -0.075 0.000 1.234 27 c CA -0.886 55.359 56.329 -0.140 0.000 1.969 27 c CB 1.161 43.546 42.510 -0.209 0.000 2.346 27 c HN 0.765 nan 8.230 nan 0.000 0.525 28 R N 2.124 122.604 120.500 -0.033 0.000 2.686 28 R HA 0.474 4.825 4.340 0.018 0.000 0.283 28 R C -0.819 175.489 176.300 0.015 0.000 0.978 28 R CA -0.759 55.333 56.100 -0.013 0.000 0.897 28 R CB 1.752 32.045 30.300 -0.012 0.000 1.192 28 R HN 0.838 nan 8.270 nan 0.000 0.457 29 M N 3.408 123.017 119.600 0.015 0.000 2.200 29 M HA 0.120 4.611 4.480 0.018 0.000 0.355 29 M C -1.029 175.286 176.300 0.025 0.000 1.283 29 M CA 0.619 55.936 55.300 0.027 0.000 1.124 29 M CB 0.489 33.102 32.600 0.022 0.000 1.625 29 M HN 0.542 nan 8.290 nan 0.000 0.463 30 D N 3.902 124.320 120.400 0.030 0.000 2.804 30 D HA 0.226 4.877 4.640 0.018 0.000 0.209 30 D C -0.257 176.055 176.300 0.021 0.000 1.314 30 D CA -0.552 53.462 54.000 0.024 0.000 0.894 30 D CB 0.916 41.732 40.800 0.025 0.000 1.615 30 D HN 0.523 nan 8.370 nan 0.000 0.571 31 V N 1.623 121.547 119.914 0.016 0.000 5.925 31 V HA -0.093 4.037 4.120 0.018 0.000 0.321 31 V C 1.630 177.731 176.094 0.013 0.000 0.499 31 V CA 1.410 63.717 62.300 0.011 0.000 0.667 31 V CB -1.920 29.906 31.823 0.005 0.000 0.336 31 V HN 1.619 nan 8.190 nan 0.000 1.132 32 G N -0.348 108.462 108.800 0.017 0.000 2.155 32 G HA2 -0.049 3.922 3.960 0.018 0.000 0.257 32 G HA3 -0.049 3.922 3.960 0.018 0.000 0.257 32 G C 0.143 175.060 174.900 0.027 0.000 0.983 32 G CA 0.794 45.906 45.100 0.019 0.000 0.676 32 G HN 2.430 nan 8.290 nan 0.000 0.528 33 S N -1.441 114.281 115.700 0.037 0.000 2.570 33 S HA 0.750 5.230 4.470 0.018 0.000 0.270 33 S C -0.529 174.127 174.600 0.093 0.000 1.149 33 S CA -1.127 57.109 58.200 0.059 0.000 0.837 33 S CB 1.975 65.197 63.200 0.037 0.000 1.124 33 S HN 0.707 nan 8.310 nan 0.000 0.465 34 L N 2.710 124.034 121.223 0.167 0.000 2.349 34 L HA 0.532 4.883 4.340 0.018 0.000 0.275 34 L C 0.318 177.361 176.870 0.288 0.000 1.115 34 L CA -0.279 54.687 54.840 0.210 0.000 0.820 34 L CB 1.346 43.561 42.059 0.260 0.000 1.135 34 L HN 0.943 nan 8.230 nan 0.000 0.445 35 S N 1.613 117.416 115.700 0.171 0.000 2.482 35 S HA 0.665 5.146 4.470 0.018 0.000 0.303 35 S C -0.735 173.918 174.600 0.088 0.000 1.091 35 S CA -0.872 57.429 58.200 0.168 0.000 1.057 35 S CB 1.568 64.814 63.200 0.076 0.000 1.031 35 S HN 0.556 nan 8.310 nan 0.000 0.485 36 c N 2.119 120.775 118.600 0.093 0.000 2.455 36 c HA 1.005 5.586 4.570 0.018 0.000 0.320 36 c C 1.193 175.273 174.090 -0.018 0.000 1.226 36 c CA 0.491 56.776 56.329 -0.073 0.000 1.569 36 c CB 0.301 42.592 42.510 -0.365 0.000 2.200 36 c HN 1.617 nan 8.230 nan 0.000 0.491 37 G N 1.471 110.222 108.800 -0.082 0.000 2.593 37 G HA2 -0.270 3.701 3.960 0.018 0.000 0.237 37 G HA3 -0.270 3.701 3.960 0.018 0.000 0.237 37 G C 0.127 174.996 174.900 -0.053 0.000 1.312 37 G CA 0.555 45.598 45.100 -0.094 0.000 0.896 37 G HN 0.714 nan 8.290 nan 0.000 0.574 38 Y N -0.420 119.882 120.300 0.003 0.000 2.139 38 Y HA -0.041 4.519 4.550 0.016 0.000 0.282 38 Y C 2.498 178.214 175.900 -0.307 0.000 1.179 38 Y CA 2.861 60.870 58.100 -0.152 0.000 1.161 38 Y CB -0.219 38.151 38.460 -0.150 0.000 0.970 38 Y HN 0.338 nan 8.280 nan 0.000 0.511 39 F N -1.068 119.025 119.950 0.239 0.000 2.661 39 F HA 0.178 4.716 4.527 0.018 0.000 0.306 39 F C 0.280 176.198 175.800 0.196 0.000 1.094 39 F CA -0.398 57.714 58.000 0.186 0.000 1.254 39 F CB 0.228 39.314 39.000 0.144 0.000 1.040 39 F HN -0.184 nan 8.300 nan 0.000 0.562 40 Q N 1.254 121.190 119.800 0.227 0.000 2.443 40 Q HA -0.202 4.149 4.340 0.018 0.000 0.337 40 Q C -0.348 175.689 176.000 0.062 0.000 1.401 40 Q CA 0.671 56.549 55.803 0.126 0.000 0.943 40 Q CB -1.760 27.040 28.738 0.102 0.000 1.177 40 Q HN 0.508 nan 8.270 nan 0.000 0.394 41 I N 1.085 121.723 120.570 0.114 0.000 2.371 41 I HA 0.090 4.270 4.170 0.018 0.000 0.290 41 I C 1.072 177.362 176.117 0.289 0.000 1.028 41 I CA 0.003 61.318 61.300 0.024 0.000 1.345 41 I CB 0.756 38.877 38.000 0.201 0.000 1.407 41 I HN -0.035 nan 8.210 nan 0.000 0.501 42 K N 4.516 124.964 120.400 0.081 0.000 2.090 42 K HA 0.155 4.485 4.320 0.018 0.000 0.250 42 K C 0.727 177.190 176.600 -0.229 0.000 1.004 42 K CA -0.500 55.840 56.287 0.089 0.000 0.919 42 K CB 0.976 33.463 32.500 -0.022 0.000 1.045 42 K HN 0.529 nan 8.250 nan 0.000 0.471 43 Q N 1.179 120.444 119.800 -0.891 0.000 2.050 43 Q HA -0.122 4.229 4.340 0.018 0.000 0.202 43 Q C -0.994 174.789 176.000 -0.362 0.000 0.980 43 Q CA 1.771 56.794 55.803 -1.300 0.000 0.840 43 Q CB -0.650 27.170 28.738 -1.530 0.000 0.898 43 Q HN 0.371 nan 8.270 nan 0.000 0.424 44 P HA -0.176 nan 4.420 nan 0.000 0.216 44 P C 0.498 177.871 177.300 0.121 0.000 1.150 44 P CA 1.043 64.135 63.100 -0.012 0.000 0.837 44 P CB -0.214 31.483 31.700 -0.004 0.000 0.786 45 Y N -1.283 119.018 120.300 0.002 0.000 2.145 45 Y HA -0.187 4.373 4.550 0.017 0.000 0.286 45 Y C 2.352 178.346 175.900 0.158 0.000 1.145 45 Y CA 1.392 59.528 58.100 0.060 0.000 1.148 45 Y CB -0.978 37.380 38.460 -0.170 0.000 0.981 45 Y HN -0.061 nan 8.280 nan 0.000 0.507 46 W N 0.683 122.111 121.300 0.212 0.000 2.363 46 W HA -0.197 4.468 4.660 0.009 0.000 0.296 46 W C 1.928 178.503 176.519 0.094 0.000 1.212 46 W CA 2.269 59.726 57.345 0.187 0.000 1.260 46 W CB -0.432 29.140 29.460 0.186 0.000 1.131 46 W HN 0.104 nan 8.180 nan 0.000 0.530 47 I N 0.473 121.088 120.570 0.074 0.000 2.179 47 I HA -0.316 3.865 4.170 0.018 0.000 0.242 47 I C 1.935 177.958 176.117 -0.156 0.000 1.088 47 I CA 1.838 63.068 61.300 -0.116 0.000 1.357 47 I CB -0.619 37.390 38.000 0.015 0.000 1.051 47 I HN -0.150 nan 8.210 nan 0.000 0.409 48 D N 0.256 120.638 120.400 -0.029 0.000 2.219 48 D HA -0.137 4.514 4.640 0.018 0.000 0.205 48 D C 2.053 178.272 176.300 -0.135 0.000 0.970 48 D CA 1.139 55.121 54.000 -0.031 0.000 0.851 48 D CB -0.262 40.640 40.800 0.171 0.000 0.943 48 D HN 0.513 nan 8.370 nan 0.000 0.488 49 c N -1.145 117.390 118.600 -0.109 0.000 2.573 49 c HA 0.592 5.172 4.570 0.018 0.000 0.273 49 c C 1.672 175.631 174.090 -0.218 0.000 1.346 49 c CA 0.148 56.400 56.329 -0.128 0.000 1.702 49 c CB -0.772 41.731 42.510 -0.011 0.000 1.751 49 c HN 0.360 nan 8.230 nan 0.000 0.583 50 G N 0.532 109.152 108.800 -0.300 0.000 2.134 50 G HA2 -0.198 3.773 3.960 0.018 0.000 0.209 50 G HA3 -0.198 3.773 3.960 0.018 0.000 0.209 50 G C 0.180 174.821 174.900 -0.430 0.000 0.993 50 G CA -0.013 44.907 45.100 -0.299 0.000 0.669 50 G HN 0.708 nan 8.290 nan 0.000 0.519 51 K N -0.953 118.945 120.400 -0.837 0.000 3.278 51 K HA -0.164 4.166 4.320 0.018 0.000 0.270 51 K C -2.012 174.269 176.600 -0.533 0.000 0.955 51 K CA 0.922 56.366 56.287 -1.405 0.000 0.723 51 K CB -1.120 30.835 32.500 -0.908 0.000 1.382 51 K HN 0.582 nan 8.250 nan 0.000 0.461 52 P HA 0.197 nan 4.420 nan 0.000 0.274 52 P C 0.889 178.429 177.300 0.399 0.000 1.231 52 P CA 0.948 64.107 63.100 0.099 0.000 0.790 52 P CB 1.230 32.994 31.700 0.106 0.000 0.951 53 G N 1.299 110.266 108.800 0.279 0.000 2.693 53 G HA2 -0.282 3.688 3.960 0.018 0.000 0.226 53 G HA3 -0.282 3.688 3.960 0.018 0.000 0.226 53 G C 0.695 175.775 174.900 0.300 0.000 1.354 53 G CA 0.401 45.668 45.100 0.278 0.000 0.873 53 G HN 0.670 nan 8.290 nan 0.000 0.562 54 K N 0.195 120.726 120.400 0.218 0.000 2.031 54 K HA 0.146 4.476 4.320 0.018 0.000 0.205 54 K C 0.857 177.576 176.600 0.198 0.000 1.049 54 K CA 2.172 58.560 56.287 0.169 0.000 0.939 54 K CB -0.116 32.438 32.500 0.090 0.000 0.717 54 K HN 0.901 nan 8.250 nan 0.000 0.438 55 D N -4.179 116.280 120.400 0.099 0.000 2.692 55 D HA 0.001 4.651 4.640 0.018 0.000 0.290 55 D C 0.035 175.900 176.300 -0.724 0.000 1.281 55 D CA -0.795 53.092 54.000 -0.188 0.000 0.804 55 D CB -0.493 40.236 40.800 -0.118 0.000 1.331 55 D HN 0.001 nan 8.370 nan 0.000 0.432 56 W N 1.144 121.477 121.300 -1.612 0.000 2.315 56 W HA -0.105 4.562 4.660 0.012 0.000 0.323 56 W C 1.443 177.535 176.519 -0.711 0.000 1.233 56 W CA 2.002 58.335 57.345 -1.687 0.000 1.267 56 W CB -0.329 28.527 29.460 -1.006 0.000 1.160 56 W HN 0.448 nan 8.180 nan 0.000 0.474 57 K N 0.173 120.133 120.400 -0.733 0.000 2.057 57 K HA -0.132 4.199 4.320 0.018 0.000 0.206 57 K C 2.419 178.797 176.600 -0.369 0.000 1.050 57 K CA 1.955 57.804 56.287 -0.729 0.000 0.935 57 K CB -0.602 31.500 32.500 -0.664 0.000 0.715 57 K HN 0.287 nan 8.250 nan 0.000 0.439 58 S N 0.969 116.521 115.700 -0.248 0.000 2.368 58 S HA -0.205 4.276 4.470 0.018 0.000 0.224 58 S C 2.391 176.974 174.600 -0.028 0.000 1.029 58 S CA 1.187 59.321 58.200 -0.109 0.000 0.988 58 S CB -0.881 62.284 63.200 -0.059 0.000 0.838 58 S HN 0.455 nan 8.310 nan 0.000 0.462 59 c N 1.914 120.503 118.600 -0.019 0.000 2.413 59 c HA -0.041 4.540 4.570 0.018 0.000 0.276 59 c C 3.024 177.217 174.090 0.172 0.000 1.236 59 c CA 1.438 57.850 56.329 0.140 0.000 1.735 59 c CB -1.825 40.870 42.510 0.308 0.000 2.031 59 c HN 0.650 nan 8.230 nan 0.000 0.474 60 S N 0.898 116.640 115.700 0.070 0.000 2.400 60 S HA -0.136 4.345 4.470 0.018 0.000 0.232 60 S C 1.378 176.093 174.600 0.191 0.000 1.025 60 S CA 1.500 59.782 58.200 0.137 0.000 0.993 60 S CB -0.452 62.717 63.200 -0.051 0.000 0.808 60 S HN 0.708 nan 8.310 nan 0.000 0.478 61 N N 1.379 120.133 118.700 0.090 0.000 2.314 61 N HA 0.139 4.890 4.740 0.018 0.000 0.200 61 N C -0.745 174.953 175.510 0.314 0.000 1.135 61 N CA 0.153 53.251 53.050 0.080 0.000 0.835 61 N CB 0.152 38.602 38.487 -0.061 0.000 0.989 61 N HN 0.383 nan 8.380 nan 0.000 0.478 62 D N -0.537 120.084 120.400 0.369 0.000 2.391 62 D HA 0.140 4.791 4.640 0.018 0.000 0.245 62 D C 1.394 177.819 176.300 0.209 0.000 1.069 62 D CA -0.619 53.560 54.000 0.298 0.000 0.831 62 D CB 1.237 42.142 40.800 0.176 0.000 1.204 62 D HN 0.016 nan 8.370 nan 0.000 0.503 63 I N 3.160 123.679 120.570 -0.086 0.000 2.264 63 I HA -0.106 4.075 4.170 0.018 0.000 0.248 63 I C 1.418 177.552 176.117 0.028 0.000 1.111 63 I CA 1.578 62.656 61.300 -0.370 0.000 1.382 63 I CB -0.425 37.243 38.000 -0.554 0.000 1.060 63 I HN 0.384 nan 8.210 nan 0.000 0.418 64 N N -0.116 118.608 118.700 0.041 0.000 2.207 64 N HA -0.165 4.586 4.740 0.018 0.000 0.182 64 N C 1.990 177.577 175.510 0.128 0.000 1.020 64 N CA 1.521 54.621 53.050 0.084 0.000 0.858 64 N CB -0.454 38.061 38.487 0.047 0.000 0.991 64 N HN 0.601 nan 8.380 nan 0.000 0.427 65 c N 0.025 118.716 118.600 0.152 0.000 2.453 65 c HA -0.020 4.561 4.570 0.018 0.000 0.277 65 c C 3.007 177.239 174.090 0.236 0.000 1.262 65 c CA 1.711 58.156 56.329 0.193 0.000 1.718 65 c CB -1.559 41.084 42.510 0.221 0.000 2.031 65 c HN 0.680 nan 8.230 nan 0.000 0.480 66 S N 1.358 117.228 115.700 0.284 0.000 2.368 66 S HA -0.163 4.317 4.470 0.018 0.000 0.225 66 S C 1.861 176.531 174.600 0.116 0.000 1.030 66 S CA 2.093 60.496 58.200 0.339 0.000 0.999 66 S CB -1.001 62.533 63.200 0.557 0.000 0.844 66 S HN 0.855 nan 8.310 nan 0.000 0.459 67 S N 2.121 117.877 115.700 0.094 0.000 2.402 67 S HA -0.029 4.452 4.470 0.018 0.000 0.229 67 S C 1.874 176.420 174.600 -0.090 0.000 1.021 67 S CA 1.024 59.121 58.200 -0.172 0.000 0.974 67 S CB -0.573 62.706 63.200 0.131 0.000 0.800 67 S HN 0.650 nan 8.310 nan 0.000 0.484 68 K N 0.588 121.006 120.400 0.030 0.000 2.057 68 K HA -0.143 4.188 4.320 0.018 0.000 0.207 68 K C 2.471 179.088 176.600 0.028 0.000 1.049 68 K CA 1.434 57.738 56.287 0.028 0.000 0.931 68 K CB -0.692 31.843 32.500 0.060 0.000 0.714 68 K HN 0.496 nan 8.250 nan 0.000 0.440 69 c N 0.441 119.098 118.600 0.094 0.000 2.413 69 c HA -0.096 4.484 4.570 0.018 0.000 0.276 69 c C 2.510 176.696 174.090 0.160 0.000 1.236 69 c CA 1.028 57.451 56.329 0.157 0.000 1.735 69 c CB -0.779 41.932 42.510 0.335 0.000 2.031 69 c HN 0.403 nan 8.230 nan 0.000 0.474 70 V N 1.229 121.193 119.914 0.082 0.000 2.287 70 V HA -0.256 3.875 4.120 0.018 0.000 0.248 70 V C 2.763 178.848 176.094 -0.015 0.000 1.053 70 V CA 2.213 64.546 62.300 0.055 0.000 1.027 70 V CB -0.882 30.726 31.823 -0.358 0.000 0.646 70 V HN 0.573 nan 8.190 nan 0.000 0.447 71 Q N -0.151 119.584 119.800 -0.109 0.000 2.061 71 Q HA -0.270 4.080 4.340 0.018 0.000 0.204 71 Q C 2.278 178.223 176.000 -0.092 0.000 0.984 71 Q CA 1.947 57.667 55.803 -0.137 0.000 0.846 71 Q CB -0.395 28.273 28.738 -0.117 0.000 0.902 71 Q HN 0.728 nan 8.270 nan 0.000 0.421 72 Q N -0.888 118.881 119.800 -0.052 0.000 2.172 72 Q HA -0.132 4.218 4.340 0.018 0.000 0.200 72 Q C 1.832 177.775 176.000 -0.095 0.000 0.964 72 Q CA 0.815 56.572 55.803 -0.077 0.000 0.855 72 Q CB -0.148 28.543 28.738 -0.078 0.000 0.918 72 Q HN 0.374 nan 8.270 nan 0.000 0.444 73 Y N 0.802 120.992 120.300 -0.184 0.000 2.181 73 Y HA -0.262 4.297 4.550 0.015 0.000 0.288 73 Y C 2.105 177.954 175.900 -0.086 0.000 1.146 73 Y CA 1.333 59.297 58.100 -0.227 0.000 1.164 73 Y CB 0.153 38.359 38.460 -0.423 0.000 0.982 73 Y HN 0.081 nan 8.280 nan 0.000 0.515 74 M N 0.235 119.892 119.600 0.094 0.000 2.132 74 M HA -0.182 4.308 4.480 0.018 0.000 0.263 74 M C 2.176 178.479 176.300 0.004 0.000 1.065 74 M CA 1.557 56.905 55.300 0.080 0.000 1.122 74 M CB -1.246 31.292 32.600 -0.105 0.000 1.365 74 M HN 0.206 nan 8.290 nan 0.000 0.411 75 K N 0.337 120.691 120.400 -0.076 0.000 2.113 75 K HA -0.215 4.115 4.320 0.018 0.000 0.208 75 K C 2.277 178.798 176.600 -0.130 0.000 1.047 75 K CA 1.577 57.814 56.287 -0.084 0.000 0.928 75 K CB 0.015 32.454 32.500 -0.102 0.000 0.716 75 K HN 0.218 nan 8.250 nan 0.000 0.446 76 R N -1.043 119.298 120.500 -0.265 0.000 2.062 76 R HA -0.099 4.252 4.340 0.018 0.000 0.226 76 R C 1.640 177.703 176.300 -0.396 0.000 1.125 76 R CA 1.571 57.388 56.100 -0.471 0.000 0.966 76 R CB -0.105 29.685 30.300 -0.850 0.000 0.861 76 R HN 0.289 nan 8.270 nan 0.000 0.433 77 Y N -1.273 118.948 120.300 -0.133 0.000 2.559 77 Y HA 0.302 4.863 4.550 0.018 0.000 0.279 77 Y C 2.219 178.233 175.900 0.190 0.000 1.117 77 Y CA 0.065 58.183 58.100 0.029 0.000 1.263 77 Y CB 0.245 38.584 38.460 -0.202 0.000 1.230 77 Y HN 0.182 nan 8.280 nan 0.000 0.528 78 A N 0.463 123.457 122.820 0.290 0.000 1.972 78 A HA -0.198 4.133 4.320 0.018 0.000 0.219 78 A C 2.214 179.928 177.584 0.217 0.000 1.169 78 A CA 2.308 54.511 52.037 0.277 0.000 0.635 78 A CB -1.245 17.992 19.000 0.395 0.000 0.810 78 A HN 0.509 nan 8.150 nan 0.000 0.446 79 T N -2.565 112.096 114.554 0.178 0.000 2.668 79 T HA -0.222 4.139 4.350 0.018 0.000 0.262 79 T C 1.890 176.651 174.700 0.102 0.000 1.045 79 T CA 1.724 63.893 62.100 0.115 0.000 1.152 79 T CB -0.803 68.107 68.868 0.070 0.000 0.864 79 T HN 0.631 nan 8.240 nan 0.000 0.419 80 H N 0.569 119.651 119.070 0.021 0.000 2.352 80 H HA -0.074 4.494 4.556 0.019 0.000 0.299 80 H C 1.488 176.734 175.328 -0.136 0.000 1.097 80 H CA 1.712 57.707 56.048 -0.088 0.000 1.311 80 H CB -0.619 29.051 29.762 -0.153 0.000 1.377 80 H HN 0.535 nan 8.280 nan 0.000 0.504 81 Y N 0.362 120.731 120.300 0.116 0.000 2.471 81 Y HA 0.166 4.726 4.550 0.016 0.000 0.286 81 Y C 0.434 176.408 175.900 0.123 0.000 1.188 81 Y CA 0.283 58.438 58.100 0.092 0.000 1.286 81 Y CB 0.191 38.758 38.460 0.178 0.000 1.072 81 Y HN 0.123 nan 8.280 nan 0.000 0.517 82 R N -1.572 119.022 120.500 0.158 0.000 3.423 82 R HA -0.201 4.149 4.340 0.018 0.000 0.271 82 R C -0.526 175.895 176.300 0.203 0.000 1.093 82 R CA 0.318 56.496 56.100 0.129 0.000 0.730 82 R CB -2.848 27.490 30.300 0.064 0.000 1.190 82 R HN 0.232 nan 8.270 nan 0.000 0.437 83 c N 0.771 119.439 118.600 0.113 0.000 2.657 83 c HA 0.247 4.827 4.570 0.018 0.000 0.404 83 c C -1.307 172.726 174.090 -0.096 0.000 1.291 83 c CA -1.063 55.221 56.329 -0.075 0.000 2.218 83 c CB 0.237 42.673 42.510 -0.125 0.000 2.687 83 c HN 0.242 nan 8.230 nan 0.000 0.634 84 P HA 0.161 nan 4.420 nan 0.000 0.267 84 P C -0.654 176.426 177.300 -0.366 0.000 1.205 84 P CA 0.343 63.320 63.100 -0.204 0.000 0.765 84 P CB 0.123 31.692 31.700 -0.218 0.000 0.828 85 L N 3.877 124.921 121.223 -0.299 0.000 2.423 85 L HA 0.242 4.593 4.340 0.018 0.000 0.249 85 L C 0.508 177.084 176.870 -0.490 0.000 1.276 85 L CA -0.189 54.393 54.840 -0.430 0.000 1.199 85 L CB -1.184 40.871 42.059 -0.008 0.000 1.407 85 L HN 0.503 nan 8.230 nan 0.000 0.410 86 N N -1.640 116.569 118.700 -0.819 0.000 2.972 86 N HA 0.148 4.899 4.740 0.018 0.000 0.262 86 N C 0.391 175.595 175.510 -0.511 0.000 1.478 86 N CA -0.835 51.950 53.050 -0.440 0.000 0.841 86 N CB 0.700 39.037 38.487 -0.250 0.000 1.512 86 N HN -0.020 nan 8.380 nan 0.000 0.548 87 c N -0.420 118.107 118.600 -0.122 0.000 2.413 87 c HA -0.105 4.475 4.570 0.018 0.000 0.276 87 c C 2.322 176.239 174.090 -0.288 0.000 1.248 87 c CA 1.702 58.044 56.329 0.023 0.000 1.742 87 c CB -1.285 41.340 42.510 0.191 0.000 2.017 87 c HN 0.910 nan 8.230 nan 0.000 0.481 88 E N -0.143 119.562 120.200 -0.824 0.000 2.070 88 E HA -0.153 4.207 4.350 0.018 0.000 0.197 88 E C 2.232 178.442 176.600 -0.650 0.000 1.004 88 E CA 1.683 57.259 56.400 -1.373 0.000 0.805 88 E CB -0.565 28.145 29.700 -1.650 0.000 0.744 88 E HN 0.715 nan 8.360 nan 0.000 0.451 89 G N 0.090 108.548 108.800 -0.570 0.000 2.446 89 G HA2 -0.258 3.712 3.960 0.018 0.000 0.217 89 G HA3 -0.258 3.712 3.960 0.018 0.000 0.217 89 G C 1.371 176.121 174.900 -0.249 0.000 1.168 89 G CA 0.904 45.728 45.100 -0.460 0.000 0.771 89 G HN 0.313 nan 8.290 nan 0.000 0.551 90 F N 1.542 121.460 119.950 -0.054 0.000 2.146 90 F HA 0.024 4.562 4.527 0.019 0.000 0.298 90 F C 3.186 179.051 175.800 0.108 0.000 1.096 90 F CA 0.500 58.524 58.000 0.041 0.000 1.275 90 F CB -0.143 38.878 39.000 0.035 0.000 1.008 90 F HN 0.242 nan 8.300 nan 0.000 0.480 91 A N 0.704 123.699 122.820 0.291 0.000 1.908 91 A HA -0.208 4.123 4.320 0.018 0.000 0.218 91 A C 2.175 179.942 177.584 0.304 0.000 1.181 91 A CA 1.662 53.950 52.037 0.419 0.000 0.627 91 A CB -0.691 18.644 19.000 0.558 0.000 0.818 91 A HN 0.323 nan 8.150 nan 0.000 0.445 92 R N -0.648 119.945 120.500 0.155 0.000 2.115 92 R HA -0.062 4.289 4.340 0.018 0.000 0.230 92 R C 2.044 178.357 176.300 0.021 0.000 1.111 92 R CA 1.132 57.268 56.100 0.060 0.000 0.976 92 R CB -0.205 30.081 30.300 -0.023 0.000 0.870 92 R HN 0.516 nan 8.270 nan 0.000 0.445 93 E N 0.072 120.328 120.200 0.092 0.000 2.051 93 E HA -0.213 4.147 4.350 0.018 0.000 0.192 93 E C 1.911 178.638 176.600 0.212 0.000 0.991 93 E CA 1.086 57.587 56.400 0.169 0.000 0.799 93 E CB -0.358 29.524 29.700 0.303 0.000 0.748 93 E HN 0.493 nan 8.360 nan 0.000 0.449 94 H N 0.617 119.756 119.070 0.115 0.000 2.319 94 H HA -0.135 4.431 4.556 0.017 0.000 0.299 94 H C 2.013 177.230 175.328 -0.185 0.000 1.092 94 H CA 1.933 57.997 56.048 0.025 0.000 1.302 94 H CB 0.221 30.005 29.762 0.036 0.000 1.373 94 H HN 0.090 nan 8.280 nan 0.000 0.497 95 N N -0.298 118.198 118.700 -0.339 0.000 2.300 95 N HA -0.046 4.704 4.740 0.018 0.000 0.179 95 N C 1.915 177.271 175.510 -0.258 0.000 1.016 95 N CA 1.211 53.943 53.050 -0.530 0.000 0.876 95 N CB -0.207 37.679 38.487 -1.001 0.000 0.979 95 N HN 0.327 nan 8.380 nan 0.000 0.432 96 G N -1.820 106.890 108.800 -0.149 0.000 3.044 96 G HA2 0.480 4.451 3.960 0.018 0.000 0.223 96 G HA3 0.480 4.451 3.960 0.018 0.000 0.223 96 G C 0.498 175.352 174.900 -0.076 0.000 1.123 96 G CA 0.206 45.250 45.100 -0.093 0.000 0.765 96 G HN 0.639 nan 8.290 nan 0.000 0.546 97 G N -0.008 108.775 108.800 -0.029 0.000 2.627 97 G HA2 -0.124 3.847 3.960 0.018 0.000 0.214 97 G HA3 -0.124 3.847 3.960 0.018 0.000 0.214 97 G C -1.657 173.198 174.900 -0.076 0.000 1.331 97 G CA -0.157 44.947 45.100 0.007 0.000 0.891 97 G HN -0.011 nan 8.290 nan 0.000 0.539 98 P HA -0.044 nan 4.420 nan 0.000 0.217 98 P C 1.119 177.963 177.300 -0.759 0.000 1.148 98 P CA 1.938 64.553 63.100 -0.809 0.000 0.828 98 P CB 0.062 30.979 31.700 -1.305 0.000 0.783 99 N N -1.881 116.412 118.700 -0.679 0.000 2.351 99 N HA 0.136 4.887 4.740 0.018 0.000 0.254 99 N C 1.374 176.760 175.510 -0.207 0.000 1.241 99 N CA -0.065 52.690 53.050 -0.491 0.000 0.883 99 N CB -0.588 37.578 38.487 -0.535 0.000 1.202 99 N HN -0.135 nan 8.380 nan 0.000 0.512 100 G N -0.224 108.478 108.800 -0.164 0.000 2.462 100 G HA2 -0.268 3.703 3.960 0.018 0.000 0.220 100 G HA3 -0.268 3.703 3.960 0.018 0.000 0.220 100 G C 1.776 176.611 174.900 -0.108 0.000 1.121 100 G CA 1.165 46.207 45.100 -0.098 0.000 0.758 100 G HN 0.590 nan 8.290 nan 0.000 0.559 101 c N -1.201 117.285 118.600 -0.191 0.000 2.437 101 c HA 0.133 4.714 4.570 0.018 0.000 0.283 101 c C 1.789 175.650 174.090 -0.382 0.000 1.424 101 c CA 0.363 56.505 56.329 -0.311 0.000 1.782 101 c CB -1.160 41.098 42.510 -0.421 0.000 1.833 101 c HN 0.464 nan 8.230 nan 0.000 0.532 102 H N 0.377 119.427 119.070 -0.034 0.000 2.528 102 H HA 0.322 4.889 4.556 0.017 0.000 0.282 102 H C 0.372 175.688 175.328 -0.021 0.000 1.097 102 H CA 0.475 56.509 56.048 -0.022 0.000 1.121 102 H CB 0.245 30.002 29.762 -0.009 0.000 1.590 102 H HN 0.495 nan 8.280 nan 0.000 0.553 103 S N 1.091 116.817 115.700 0.044 0.000 2.433 103 S HA 0.176 4.657 4.470 0.018 0.000 0.310 103 S C 1.409 176.030 174.600 0.034 0.000 1.097 103 S CA -0.328 57.890 58.200 0.030 0.000 1.103 103 S CB 0.904 64.105 63.200 0.001 0.000 0.992 103 S HN 0.405 nan 8.310 nan 0.000 0.469 104 S N 5.463 121.188 115.700 0.042 0.000 2.419 104 S HA -0.134 4.347 4.470 0.018 0.000 0.233 104 S C 1.685 176.319 174.600 0.056 0.000 1.016 104 S CA 0.574 58.803 58.200 0.049 0.000 0.974 104 S CB -0.347 62.880 63.200 0.044 0.000 0.786 104 S HN 0.826 nan 8.310 nan 0.000 0.492 105 R N 1.385 121.912 120.500 0.046 0.000 2.105 105 R HA -0.068 4.283 4.340 0.018 0.000 0.239 105 R C 2.604 178.950 176.300 0.076 0.000 1.135 105 R CA 1.784 57.915 56.100 0.051 0.000 0.967 105 R CB -1.124 29.195 30.300 0.033 0.000 0.861 105 R HN 0.788 nan 8.270 nan 0.000 0.442 106 T N -0.954 113.644 114.554 0.073 0.000 3.113 106 T HA 0.034 4.395 4.350 0.018 0.000 0.263 106 T C 1.781 176.603 174.700 0.203 0.000 1.143 106 T CA 0.505 62.673 62.100 0.114 0.000 1.090 106 T CB -0.160 68.742 68.868 0.057 0.000 0.922 106 T HN 0.123 nan 8.240 nan 0.000 0.521 107 L N -0.002 121.323 121.223 0.170 0.000 2.131 107 L HA -0.043 4.308 4.340 0.018 0.000 0.210 107 L C 2.810 179.819 176.870 0.231 0.000 1.092 107 L CA 0.943 55.917 54.840 0.223 0.000 0.759 107 L CB -0.416 41.740 42.059 0.163 0.000 0.903 107 L HN 0.143 nan 8.230 nan 0.000 0.435 108 K N -0.570 119.937 120.400 0.178 0.000 2.147 108 K HA -0.202 4.128 4.320 0.018 0.000 0.205 108 K C 1.960 178.663 176.600 0.172 0.000 1.049 108 K CA 1.421 57.792 56.287 0.140 0.000 0.936 108 K CB -0.509 32.057 32.500 0.110 0.000 0.722 108 K HN 0.326 nan 8.250 nan 0.000 0.446 109 Y N 0.031 120.403 120.300 0.119 0.000 2.200 109 Y HA -0.216 4.345 4.550 0.018 0.000 0.290 109 Y C 2.321 178.339 175.900 0.195 0.000 1.137 109 Y CA 1.482 59.664 58.100 0.137 0.000 1.163 109 Y CB -0.203 38.347 38.460 0.150 0.000 0.988 109 Y HN 0.235 nan 8.280 nan 0.000 0.518 110 W N 1.604 122.986 121.300 0.137 0.000 2.363 110 W HA -0.222 4.448 4.660 0.017 0.000 0.296 110 W C 2.034 178.537 176.519 -0.027 0.000 1.212 110 W CA 1.872 59.244 57.345 0.044 0.000 1.260 110 W CB -0.210 29.303 29.460 0.087 0.000 1.131 110 W HN 0.305 nan 8.180 nan 0.000 0.530 111 E N 0.671 120.815 120.200 -0.093 0.000 2.058 111 E HA -0.298 4.062 4.350 0.018 0.000 0.194 111 E C 2.280 178.734 176.600 -0.242 0.000 0.997 111 E CA 1.678 57.949 56.400 -0.214 0.000 0.801 111 E CB -0.472 29.189 29.700 -0.065 0.000 0.746 111 E HN 0.235 nan 8.360 nan 0.000 0.450 112 L N 0.718 121.831 121.223 -0.183 0.000 2.056 112 L HA -0.102 4.249 4.340 0.018 0.000 0.207 112 L C 2.278 178.990 176.870 -0.263 0.000 1.078 112 L CA 1.223 55.948 54.840 -0.192 0.000 0.749 112 L CB -0.588 41.376 42.059 -0.157 0.000 0.901 112 L HN 0.260 nan 8.230 nan 0.000 0.433 113 L N -0.348 120.662 121.223 -0.354 0.000 2.079 113 L HA -0.255 4.095 4.340 0.018 0.000 0.210 113 L C 2.390 179.074 176.870 -0.310 0.000 1.081 113 L CA 1.849 56.494 54.840 -0.324 0.000 0.752 113 L CB -0.602 41.306 42.059 -0.251 0.000 0.896 113 L HN 0.453 nan 8.230 nan 0.000 0.433 114 Q N -1.042 118.487 119.800 -0.452 0.000 2.488 114 Q HA -0.134 4.216 4.340 0.018 0.000 0.211 114 Q C 1.816 177.665 176.000 -0.251 0.000 0.967 114 Q CA 0.628 56.178 55.803 -0.422 0.000 0.926 114 Q CB 0.025 28.395 28.738 -0.613 0.000 0.992 114 Q HN 0.534 nan 8.270 nan 0.000 0.506 115 K N 0.163 120.437 120.400 -0.209 0.000 2.296 115 K HA 0.024 4.355 4.320 0.018 0.000 0.200 115 K C 0.433 176.968 176.600 -0.108 0.000 1.048 115 K CA 0.199 56.402 56.287 -0.139 0.000 0.966 115 K CB 0.360 32.788 32.500 -0.120 0.000 0.754 115 K HN 0.124 nan 8.250 nan 0.000 0.466 116 I N 3.471 123.972 120.570 -0.114 0.000 2.598 116 I HA 0.026 4.206 4.170 0.018 0.000 0.284 116 I C -2.258 173.822 176.117 -0.062 0.000 1.140 116 I CA -2.433 58.820 61.300 -0.079 0.000 1.420 116 I CB -0.241 37.715 38.000 -0.073 0.000 1.387 116 I HN -0.219 nan 8.210 nan 0.000 0.553 117 P HA 0.062 nan 4.420 nan 0.000 0.261 117 P C 0.862 178.149 177.300 -0.022 0.000 1.183 117 P CA 0.785 63.866 63.100 -0.032 0.000 0.761 117 P CB 0.453 32.140 31.700 -0.022 0.000 0.785 118 G N 1.979 110.766 108.800 -0.022 0.000 2.176 118 G HA2 -0.305 3.666 3.960 0.018 0.000 0.253 118 G HA3 -0.305 3.666 3.960 0.018 0.000 0.253 118 G C 0.802 175.698 174.900 -0.007 0.000 0.979 118 G CA 0.139 45.234 45.100 -0.007 0.000 0.641 118 G HN 0.570 nan 8.290 nan 0.000 0.530 119 c N 0.293 118.872 118.600 -0.034 0.000 3.038 119 c HA 0.432 5.013 4.570 0.018 0.000 0.279 119 c C 1.165 175.198 174.090 -0.095 0.000 1.276 119 c CA -0.243 56.060 56.329 -0.044 0.000 1.697 119 c CB -0.290 42.183 42.510 -0.063 0.000 2.032 119 c HN 0.551 nan 8.230 nan 0.000 0.636 120 K N 1.637 121.979 120.400 -0.097 0.000 2.430 120 K HA 0.353 4.684 4.320 0.018 0.000 0.280 120 K C 1.138 177.708 176.600 -0.051 0.000 1.063 120 K CA 1.106 57.321 56.287 -0.119 0.000 1.071 120 K CB -0.545 31.905 32.500 -0.084 0.000 0.899 120 K HN 0.508 nan 8.250 nan 0.000 0.473 121 G N 2.775 111.545 108.800 -0.051 0.000 2.198 121 G HA2 -0.261 3.710 3.960 0.018 0.000 0.260 121 G HA3 -0.261 3.710 3.960 0.018 0.000 0.260 121 G C 0.082 175.094 174.900 0.187 0.000 1.025 121 G CA 0.172 45.341 45.100 0.115 0.000 0.769 121 G HN 0.699 nan 8.290 nan 0.000 0.507 122 V N -0.780 119.255 119.914 0.203 0.000 2.763 122 V HA 0.520 4.651 4.120 0.018 0.000 0.306 122 V C 0.850 177.109 176.094 0.274 0.000 1.059 122 V CA 0.639 63.068 62.300 0.215 0.000 1.138 122 V CB 1.030 32.965 31.823 0.185 0.000 0.940 122 V HN 0.448 nan 8.190 nan 0.000 0.489 123 K N 0.000 120.504 120.400 0.173 0.000 2.780 123 K HA 0.000 4.331 4.320 0.018 0.000 0.191 123 K CA 0.000 56.364 56.287 0.129 0.000 0.838 123 K CB 0.000 32.555 32.500 0.091 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543