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 1w90_1_A DATA FIRST_RESID 3 DATA SEQUENCE VRATYTVIFK NASGLPNGYD NWGWGCTLSY YGGAMIINPQ EGKYGAVSLK DATA SEQUENCE RNSGSFRGGS LRFDMKNEGK VKILVENSEA DEKFEVETIS PSDEYVTYIL DATA SEQUENCE DVDFDLPFDR IAFQDAPGNG DRIWIKNLVH STGSADDFVD PINLEHHHHH DATA SEQUENCE H 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.085 176.094 -0.016 0.000 1.182 3 V CA 0.000 62.294 62.300 -0.011 0.000 1.235 3 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 4 R N 1.974 122.467 120.500 -0.012 0.000 2.404 4 R HA 0.548 4.888 4.340 -0.000 0.000 0.315 4 R C 0.499 176.775 176.300 -0.040 0.000 1.032 4 R CA 0.768 56.861 56.100 -0.011 0.000 0.992 4 R CB 0.942 31.244 30.300 0.002 0.000 0.959 4 R HN 0.541 nan 8.270 nan 0.000 0.428 5 A N 4.095 126.867 122.820 -0.079 0.000 2.540 5 A HA 0.077 4.397 4.320 -0.000 0.000 0.239 5 A C -0.157 177.298 177.584 -0.215 0.000 1.061 5 A CA 0.300 52.205 52.037 -0.220 0.000 0.758 5 A CB 0.377 19.121 19.000 -0.426 0.000 0.991 5 A HN 0.760 nan 8.150 nan 0.000 0.502 6 T N 3.251 117.675 114.554 -0.217 0.000 2.733 6 T HA 0.438 4.788 4.350 -0.000 0.000 0.294 6 T C -0.840 173.727 174.700 -0.221 0.000 0.956 6 T CA 0.383 62.422 62.100 -0.102 0.000 0.987 6 T CB -0.129 68.746 68.868 0.012 0.000 0.920 6 T HN 0.383 nan 8.240 nan 0.000 0.470 7 Y N 1.832 122.121 120.300 -0.017 0.000 2.327 7 Y HA 0.363 4.913 4.550 -0.000 0.000 0.336 7 Y C 1.151 177.103 175.900 0.086 0.000 1.035 7 Y CA -0.736 57.355 58.100 -0.014 0.000 1.165 7 Y CB 0.999 39.386 38.460 -0.121 0.000 1.181 7 Y HN 0.450 nan 8.280 nan 0.000 0.494 8 T N 3.864 118.591 114.554 0.288 0.000 2.821 8 T HA 0.313 4.663 4.350 -0.000 0.000 0.307 8 T C -0.404 174.450 174.700 0.258 0.000 1.034 8 T CA -0.650 61.633 62.100 0.305 0.000 0.953 8 T CB 0.308 69.464 68.868 0.481 0.000 0.968 8 T HN 0.276 nan 8.240 nan 0.000 0.462 9 V N 5.599 125.631 119.914 0.197 0.000 2.439 9 V HA 0.186 4.306 4.120 -0.000 0.000 0.271 9 V C 1.257 177.438 176.094 0.145 0.000 1.040 9 V CA 0.125 62.507 62.300 0.137 0.000 1.002 9 V CB 0.226 32.103 31.823 0.091 0.000 1.000 9 V HN 0.875 nan 8.190 nan 0.000 0.477 10 I N 4.929 125.554 120.570 0.091 0.000 2.429 10 I HA 0.155 4.325 4.170 -0.000 0.000 0.247 10 I C 0.455 176.682 176.117 0.184 0.000 1.099 10 I CA 1.082 62.430 61.300 0.080 0.000 1.422 10 I CB 0.222 38.204 38.000 -0.029 0.000 1.112 10 I HN 0.695 nan 8.210 nan 0.000 0.430 11 F N -1.674 118.282 119.950 0.009 0.000 2.678 11 F HA 0.532 5.059 4.527 -0.000 0.000 0.308 11 F C -0.163 175.664 175.800 0.044 0.000 1.118 11 F CA -1.256 56.757 58.000 0.021 0.000 0.959 11 F CB 1.048 40.051 39.000 0.006 0.000 1.305 11 F HN -0.348 nan 8.300 nan 0.000 0.443 12 K N 0.562 121.054 120.400 0.154 0.000 2.530 12 K HA 0.301 4.621 4.320 -0.000 0.000 0.218 12 K C -0.221 176.505 176.600 0.210 0.000 1.064 12 K CA -0.250 56.081 56.287 0.074 0.000 1.084 12 K CB -0.104 32.435 32.500 0.066 0.000 1.392 12 K HN 0.542 nan 8.250 nan 0.000 0.465 13 N N 1.138 119.953 118.700 0.191 0.000 2.499 13 N HA 0.269 5.009 4.740 -0.000 0.000 0.281 13 N C -1.105 174.539 175.510 0.223 0.000 1.098 13 N CA -0.038 53.130 53.050 0.197 0.000 0.979 13 N CB 1.658 40.203 38.487 0.096 0.000 1.121 13 N HN 0.282 nan 8.380 nan 0.000 0.466 14 A N 0.753 123.696 122.820 0.205 0.000 2.318 14 A HA 0.436 4.756 4.320 -0.000 0.000 0.324 14 A C 0.675 178.256 177.584 -0.006 0.000 1.170 14 A CA -0.596 51.448 52.037 0.012 0.000 0.810 14 A CB 0.554 19.464 19.000 -0.150 0.000 1.198 14 A HN 0.664 nan 8.150 nan 0.000 0.484 15 S N 1.104 116.689 115.700 -0.193 0.000 2.603 15 S HA 0.566 5.036 4.470 -0.000 0.000 0.232 15 S C 0.641 174.837 174.600 -0.673 0.000 1.016 15 S CA 0.380 58.447 58.200 -0.220 0.000 0.976 15 S CB -0.020 63.122 63.200 -0.098 0.000 0.921 15 S HN 1.957 nan 8.310 nan 0.000 0.516 16 G N 0.569 108.716 108.800 -1.088 0.000 2.488 16 G HA2 0.462 4.422 3.960 -0.000 0.000 0.301 16 G HA3 0.462 4.422 3.960 -0.000 0.000 0.301 16 G C -1.501 172.898 174.900 -0.835 0.000 1.339 16 G CA -1.116 43.242 45.100 -1.237 0.000 0.803 16 G HN 0.256 nan 8.290 nan 0.000 0.482 17 L N 1.718 122.706 121.223 -0.392 0.000 2.525 17 L HA 0.173 4.513 4.340 -0.000 0.000 0.278 17 L C -1.586 175.210 176.870 -0.123 0.000 1.218 17 L CA -0.934 53.826 54.840 -0.135 0.000 0.878 17 L CB 0.389 42.456 42.059 0.014 0.000 1.127 17 L HN 0.251 nan 8.230 nan 0.000 0.492 18 P HA -0.010 nan 4.420 nan 0.000 0.266 18 P C -0.814 176.576 177.300 0.151 0.000 1.195 18 P CA -0.204 62.901 63.100 0.008 0.000 0.768 18 P CB 0.209 31.895 31.700 -0.024 0.000 0.838 19 N N 1.885 120.670 118.700 0.141 0.000 2.356 19 N HA 0.074 4.814 4.740 -0.000 0.000 0.252 19 N C 1.568 177.237 175.510 0.266 0.000 1.241 19 N CA 1.557 54.699 53.050 0.153 0.000 0.861 19 N CB -0.236 38.318 38.487 0.112 0.000 1.075 19 N HN 0.782 nan 8.380 nan 0.000 0.461 20 G N 0.533 109.425 108.800 0.153 0.000 2.155 20 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.257 20 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.257 20 G C -0.705 174.122 174.900 -0.122 0.000 0.983 20 G CA 0.439 45.564 45.100 0.042 0.000 0.676 20 G HN 0.584 nan 8.290 nan 0.000 0.528 21 Y N -0.272 120.038 120.300 0.017 0.000 2.499 21 Y HA 0.674 5.224 4.550 -0.000 0.000 0.347 21 Y C 0.066 175.975 175.900 0.015 0.000 0.987 21 Y CA -1.242 56.864 58.100 0.010 0.000 1.044 21 Y CB 2.035 40.533 38.460 0.064 0.000 1.245 21 Y HN 0.121 nan 8.280 nan 0.000 0.461 22 D N 0.491 120.952 120.400 0.102 0.000 2.467 22 D HA 0.235 4.875 4.640 -0.000 0.000 0.245 22 D C -1.381 175.040 176.300 0.202 0.000 1.038 22 D CA -0.653 53.442 54.000 0.158 0.000 1.038 22 D CB 1.469 42.388 40.800 0.198 0.000 1.278 22 D HN 0.488 nan 8.370 nan 0.000 0.564 23 N N 1.441 120.319 118.700 0.297 0.000 2.476 23 N HA 0.197 4.937 4.740 -0.000 0.000 0.257 23 N C -0.918 174.885 175.510 0.489 0.000 0.970 23 N CA -0.481 52.753 53.050 0.306 0.000 0.938 23 N CB 0.395 39.008 38.487 0.210 0.000 1.144 23 N HN 0.341 nan 8.380 nan 0.000 0.500 24 W N 2.553 123.935 121.300 0.136 0.000 3.102 24 W HA 0.492 5.152 4.660 -0.000 0.000 0.401 24 W C 1.142 177.787 176.519 0.210 0.000 1.070 24 W CA -0.797 56.639 57.345 0.150 0.000 1.921 24 W CB -0.094 29.450 29.460 0.140 0.000 1.118 24 W HN 0.519 nan 8.180 nan 0.000 0.647 25 G N 0.284 109.299 108.800 0.359 0.000 2.494 25 G HA2 0.440 4.400 3.960 -0.000 0.000 0.270 25 G HA3 0.440 4.400 3.960 -0.000 0.000 0.270 25 G C -1.211 173.905 174.900 0.360 0.000 1.423 25 G CA -0.359 44.913 45.100 0.286 0.000 1.055 25 G HN 0.200 nan 8.290 nan 0.000 0.536 26 W N -4.639 116.704 121.300 0.071 0.000 3.074 26 W HA 0.529 5.189 4.660 -0.000 0.000 0.332 26 W C 0.483 177.022 176.519 0.034 0.000 1.253 26 W CA -0.894 56.477 57.345 0.043 0.000 1.180 26 W CB 0.739 30.222 29.460 0.037 0.000 1.445 26 W HN 1.629 nan 8.180 nan 0.000 0.573 27 G N 0.292 109.186 108.800 0.156 0.000 2.249 27 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.273 27 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.273 27 G C -0.334 174.512 174.900 -0.089 0.000 1.036 27 G CA 0.367 45.501 45.100 0.056 0.000 0.824 27 G HN 1.003 nan 8.290 nan 0.000 0.504 28 C N -0.672 118.574 119.300 -0.090 0.000 2.994 28 C HA 0.906 5.366 4.460 -0.000 0.000 0.305 28 C C 0.389 175.329 174.990 -0.085 0.000 1.251 28 C CA -0.116 58.832 59.018 -0.117 0.000 1.478 28 C CB 1.714 29.357 27.740 -0.162 0.000 1.922 28 C HN 1.002 nan 8.230 nan 0.000 0.472 29 T N -0.020 114.470 114.554 -0.107 0.000 2.918 29 T HA 0.821 5.171 4.350 -0.000 0.000 0.286 29 T C -1.053 173.553 174.700 -0.157 0.000 1.026 29 T CA -0.547 61.494 62.100 -0.098 0.000 1.031 29 T CB 1.045 69.865 68.868 -0.080 0.000 1.046 29 T HN 0.310 nan 8.240 nan 0.000 0.479 30 L N 2.648 123.779 121.223 -0.153 0.000 2.334 30 L HA 0.784 5.124 4.340 -0.000 0.000 0.276 30 L C 0.349 177.026 176.870 -0.322 0.000 1.014 30 L CA -0.050 54.623 54.840 -0.278 0.000 0.815 30 L CB 2.023 43.951 42.059 -0.219 0.000 1.268 30 L HN 1.149 nan 8.230 nan 0.000 0.428 31 S N 1.016 116.396 115.700 -0.534 0.000 2.651 31 S HA 0.804 5.274 4.470 -0.000 0.000 0.279 31 S C -1.512 172.675 174.600 -0.688 0.000 1.148 31 S CA -0.759 57.197 58.200 -0.407 0.000 0.837 31 S CB 1.539 64.630 63.200 -0.183 0.000 1.138 31 S HN 0.280 nan 8.310 nan 0.000 0.478 32 Y N 0.155 120.472 120.300 0.028 0.000 2.354 32 Y HA 0.727 5.277 4.550 0.000 0.000 0.330 32 Y C -1.028 174.993 175.900 0.201 0.000 1.011 32 Y CA -0.656 57.484 58.100 0.067 0.000 1.099 32 Y CB 1.729 40.199 38.460 0.015 0.000 1.179 32 Y HN 0.863 nan 8.280 nan 0.000 0.442 33 Y N 0.308 120.704 120.300 0.161 0.000 2.558 33 Y HA 0.521 5.071 4.550 0.000 0.000 0.333 33 Y C 0.506 176.514 175.900 0.180 0.000 1.125 33 Y CA -0.764 57.427 58.100 0.151 0.000 1.039 33 Y CB 2.264 40.800 38.460 0.127 0.000 1.331 33 Y HN 0.694 nan 8.280 nan 0.000 0.456 34 G N 2.289 110.807 108.800 -0.469 0.000 2.258 34 G HA2 0.036 3.996 3.960 -0.000 0.000 0.274 34 G HA3 0.036 3.996 3.960 -0.000 0.000 0.274 34 G C 1.147 176.028 174.900 -0.030 0.000 1.021 34 G CA 1.391 46.334 45.100 -0.261 0.000 0.798 34 G HN 2.210 nan 8.290 nan 0.000 0.507 35 G N -2.164 106.648 108.800 0.020 0.000 2.184 35 G HA2 0.150 4.110 3.960 -0.000 0.000 0.264 35 G HA3 0.150 4.110 3.960 -0.000 0.000 0.264 35 G C 0.742 175.761 174.900 0.199 0.000 0.975 35 G CA 1.304 46.461 45.100 0.096 0.000 0.642 35 G HN 2.323 nan 8.290 nan 0.000 0.536 36 A N 0.223 123.188 122.820 0.241 0.000 2.310 36 A HA 0.792 5.112 4.320 -0.000 0.000 0.299 36 A C 0.411 178.124 177.584 0.216 0.000 1.147 36 A CA 0.253 52.481 52.037 0.318 0.000 0.818 36 A CB 0.740 20.043 19.000 0.505 0.000 1.096 36 A HN 1.098 nan 8.150 nan 0.000 0.495 37 M N 3.629 123.315 119.600 0.144 0.000 2.143 37 M HA 0.414 4.894 4.480 -0.000 0.000 0.348 37 M C -1.437 174.714 176.300 -0.249 0.000 1.375 37 M CA 0.063 55.264 55.300 -0.164 0.000 1.124 37 M CB -0.273 32.222 32.600 -0.175 0.000 1.669 37 M HN 0.554 nan 8.290 nan 0.000 0.469 38 I N 7.224 127.512 120.570 -0.469 0.000 2.328 38 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 38 I C -0.635 175.156 176.117 -0.543 0.000 1.012 38 I CA -0.510 60.444 61.300 -0.576 0.000 1.195 38 I CB 0.945 38.605 38.000 -0.567 0.000 1.350 38 I HN 0.660 nan 8.210 nan 0.000 0.464 39 I N 6.011 126.282 120.570 -0.499 0.000 2.325 39 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 39 I C 0.260 176.148 176.117 -0.382 0.000 1.019 39 I CA -0.159 60.916 61.300 -0.375 0.000 1.302 39 I CB 0.677 38.510 38.000 -0.279 0.000 1.401 39 I HN 0.511 nan 8.210 nan 0.000 0.485 40 N N 8.904 127.422 118.700 -0.302 0.000 2.816 40 N HA 0.378 5.118 4.740 -0.000 0.000 0.236 40 N C -2.704 172.696 175.510 -0.184 0.000 1.076 40 N CA -2.172 50.729 53.050 -0.249 0.000 0.902 40 N CB 0.891 39.244 38.487 -0.224 0.000 1.149 40 N HN 0.162 nan 8.380 nan 0.000 0.506 41 P HA 0.087 nan 4.420 nan 0.000 0.271 41 P C -0.641 176.587 177.300 -0.120 0.000 1.218 41 P CA 0.042 63.051 63.100 -0.153 0.000 0.780 41 P CB 0.605 32.211 31.700 -0.157 0.000 0.901 42 Q N 0.662 120.406 119.800 -0.093 0.000 2.259 42 Q HA 0.236 4.576 4.340 -0.000 0.000 0.249 42 Q C -0.030 175.919 176.000 -0.086 0.000 0.914 42 Q CA -0.627 55.134 55.803 -0.070 0.000 0.904 42 Q CB 0.796 29.514 28.738 -0.033 0.000 1.213 42 Q HN 0.412 nan 8.270 nan 0.000 0.428 43 E N 0.369 120.517 120.200 -0.086 0.000 2.502 43 E HA 0.021 4.371 4.350 -0.000 0.000 0.261 43 E C 0.631 177.167 176.600 -0.108 0.000 0.974 43 E CA 1.085 57.420 56.400 -0.107 0.000 0.936 43 E CB 0.146 29.801 29.700 -0.075 0.000 0.926 43 E HN 0.869 nan 8.360 nan 0.000 0.459 44 G N 3.621 112.310 108.800 -0.185 0.000 2.184 44 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.264 44 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.264 44 G C 0.782 175.632 174.900 -0.084 0.000 0.975 44 G CA 0.502 45.512 45.100 -0.149 0.000 0.642 44 G HN 0.506 nan 8.290 nan 0.000 0.536 45 K N -0.732 119.613 120.400 -0.091 0.000 2.367 45 K HA 0.263 4.583 4.320 -0.000 0.000 0.195 45 K C 0.797 177.607 176.600 0.350 0.000 1.060 45 K CA 0.084 56.466 56.287 0.158 0.000 1.022 45 K CB 0.392 32.997 32.500 0.175 0.000 0.894 45 K HN 0.642 nan 8.250 nan 0.000 0.540 46 Y N 0.675 121.055 120.300 0.134 0.000 3.305 46 Y HA -0.233 4.317 4.550 -0.000 0.000 0.212 46 Y C 0.949 176.832 175.900 -0.028 0.000 1.248 46 Y CA 0.461 58.626 58.100 0.109 0.000 1.359 46 Y CB -2.477 36.100 38.460 0.195 0.000 1.407 46 Y HN 0.124 nan 8.280 nan 0.000 0.572 47 G N 0.281 109.003 108.800 -0.130 0.000 2.464 47 G HA2 0.398 4.358 3.960 -0.000 0.000 0.231 47 G HA3 0.398 4.358 3.960 -0.000 0.000 0.231 47 G C 0.103 174.627 174.900 -0.627 0.000 1.267 47 G CA 0.226 45.017 45.100 -0.516 0.000 0.863 47 G HN 1.036 nan 8.290 nan 0.000 0.559 48 A N 1.158 123.376 122.820 -1.003 0.000 2.475 48 A HA 0.681 5.001 4.320 -0.000 0.000 0.301 48 A C -0.777 176.562 177.584 -0.409 0.000 1.059 48 A CA -0.532 51.098 52.037 -0.678 0.000 0.710 48 A CB 2.119 20.585 19.000 -0.890 0.000 1.288 48 A HN 1.046 nan 8.150 nan 0.000 0.408 49 V N 1.294 121.123 119.914 -0.142 0.000 2.394 49 V HA 0.602 4.722 4.120 -0.000 0.000 0.282 49 V C 0.319 176.468 176.094 0.093 0.000 1.031 49 V CA -0.200 62.106 62.300 0.010 0.000 0.881 49 V CB 1.630 33.493 31.823 0.067 0.000 0.982 49 V HN 0.859 nan 8.190 nan 0.000 0.451 50 S N 6.043 121.828 115.700 0.141 0.000 2.622 50 S HA 0.546 5.016 4.470 -0.000 0.000 0.283 50 S C -0.545 174.178 174.600 0.205 0.000 1.197 50 S CA -0.567 57.735 58.200 0.171 0.000 1.146 50 S CB 0.097 63.442 63.200 0.242 0.000 1.007 50 S HN 0.572 nan 8.310 nan 0.000 0.478 51 L N 4.335 125.692 121.223 0.223 0.000 2.369 51 L HA 0.376 4.716 4.340 -0.000 0.000 0.279 51 L C 0.220 177.260 176.870 0.283 0.000 1.108 51 L CA -0.414 54.600 54.840 0.290 0.000 0.852 51 L CB 0.269 42.524 42.059 0.326 0.000 1.169 51 L HN 0.408 nan 8.230 nan 0.000 0.452 52 K N 4.841 125.300 120.400 0.098 0.000 2.281 52 K HA 0.277 4.597 4.320 -0.000 0.000 0.272 52 K C -0.217 176.159 176.600 -0.373 0.000 1.048 52 K CA -0.404 55.726 56.287 -0.261 0.000 0.898 52 K CB 0.732 32.675 32.500 -0.928 0.000 1.128 52 K HN 0.327 nan 8.250 nan 0.000 0.460 53 R N 3.702 123.919 120.500 -0.472 0.000 2.480 53 R HA -0.036 4.304 4.340 -0.000 0.000 0.303 53 R C 0.491 176.455 176.300 -0.559 0.000 0.985 53 R CA 0.575 56.195 56.100 -0.800 0.000 1.051 53 R CB 0.119 30.056 30.300 -0.605 0.000 0.935 53 R HN 0.851 nan 8.270 nan 0.000 0.410 54 N N 0.090 118.494 118.700 -0.492 0.000 2.137 54 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 54 N C 0.164 175.526 175.510 -0.246 0.000 1.017 54 N CA 0.937 53.814 53.050 -0.289 0.000 0.859 54 N CB 0.093 38.468 38.487 -0.187 0.000 1.002 54 N HN 0.280 nan 8.380 nan 0.000 0.428 55 S N -1.327 114.203 115.700 -0.282 0.000 2.546 55 S HA 0.563 5.033 4.470 -0.000 0.000 0.272 55 S C -0.308 174.129 174.600 -0.272 0.000 1.140 55 S CA -0.066 58.000 58.200 -0.222 0.000 0.920 55 S CB 1.408 64.508 63.200 -0.166 0.000 1.083 55 S HN 0.562 nan 8.310 nan 0.000 0.476 56 G N 2.567 111.225 108.800 -0.238 0.000 2.782 56 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.228 56 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.228 56 G C -0.579 174.104 174.900 -0.362 0.000 1.372 56 G CA -0.195 44.739 45.100 -0.276 0.000 0.862 56 G HN 1.193 nan 8.290 nan 0.000 0.547 57 S N -0.881 114.566 115.700 -0.421 0.000 2.541 57 S HA 0.743 5.213 4.470 -0.000 0.000 0.271 57 S C -0.677 173.524 174.600 -0.664 0.000 1.133 57 S CA -0.574 57.332 58.200 -0.491 0.000 0.876 57 S CB 1.374 64.403 63.200 -0.285 0.000 1.105 57 S HN 0.675 nan 8.310 nan 0.000 0.470 58 F N 1.719 121.260 119.950 -0.681 0.000 2.368 58 F HA 0.634 5.161 4.527 -0.000 0.000 0.315 58 F C 1.040 176.385 175.800 -0.759 0.000 1.145 58 F CA -0.565 56.904 58.000 -0.886 0.000 1.095 58 F CB 0.631 38.692 39.000 -1.565 0.000 1.286 58 F HN 0.177 nan 8.300 nan 0.000 0.530 59 R N -0.113 120.307 120.500 -0.134 0.000 2.548 59 R HA 0.446 4.786 4.340 -0.000 0.000 0.280 59 R C 0.206 176.678 176.300 0.287 0.000 1.061 59 R CA 0.106 56.245 56.100 0.066 0.000 0.915 59 R CB 1.756 32.066 30.300 0.017 0.000 1.210 59 R HN 0.853 nan 8.270 nan 0.000 0.442 60 G N 2.375 111.409 108.800 0.390 0.000 2.627 60 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.312 60 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.312 60 G C 0.615 175.738 174.900 0.371 0.000 1.299 60 G CA 0.475 45.761 45.100 0.311 0.000 0.989 60 G HN 1.348 nan 8.290 nan 0.000 0.547 61 G N -1.511 107.389 108.800 0.166 0.000 2.596 61 G HA2 0.272 4.232 3.960 -0.000 0.000 0.295 61 G HA3 0.272 4.232 3.960 -0.000 0.000 0.295 61 G C 0.559 175.482 174.900 0.037 0.000 1.240 61 G CA 2.497 47.617 45.100 0.034 0.000 0.985 61 G HN 2.964 nan 8.290 nan 0.000 0.555 62 S N -1.489 114.158 115.700 -0.087 0.000 2.550 62 S HA 0.714 5.184 4.470 -0.000 0.000 0.270 62 S C -0.957 173.638 174.600 -0.007 0.000 1.145 62 S CA -0.775 57.424 58.200 -0.002 0.000 0.852 62 S CB 2.091 65.312 63.200 0.036 0.000 1.119 62 S HN 1.092 nan 8.310 nan 0.000 0.465 63 L N 2.203 123.453 121.223 0.045 0.000 2.322 63 L HA 0.682 5.022 4.340 -0.000 0.000 0.281 63 L C 0.130 177.000 176.870 0.000 0.000 1.014 63 L CA -0.719 54.197 54.840 0.126 0.000 0.815 63 L CB 1.636 43.840 42.059 0.242 0.000 1.247 63 L HN 0.688 nan 8.230 nan 0.000 0.421 64 R N 4.438 124.923 120.500 -0.025 0.000 2.562 64 R HA 0.717 5.057 4.340 -0.000 0.000 0.298 64 R C -1.778 174.567 176.300 0.075 0.000 0.961 64 R CA -0.348 55.607 56.100 -0.242 0.000 0.881 64 R CB 1.822 31.778 30.300 -0.573 0.000 1.159 64 R HN 0.553 nan 8.270 nan 0.000 0.450 65 F N -0.249 119.700 119.950 -0.002 0.000 2.725 65 F HA 0.416 4.943 4.527 -0.000 0.000 0.309 65 F C -1.713 174.151 175.800 0.107 0.000 1.132 65 F CA -1.271 56.749 58.000 0.032 0.000 0.957 65 F CB 1.027 40.088 39.000 0.101 0.000 1.286 65 F HN 0.247 nan 8.300 nan 0.000 0.440 66 D N 2.736 123.291 120.400 0.257 0.000 2.175 66 D HA 0.631 5.271 4.640 -0.000 0.000 0.248 66 D C -0.877 175.755 176.300 0.554 0.000 1.047 66 D CA -0.066 54.097 54.000 0.273 0.000 0.883 66 D CB 2.015 42.851 40.800 0.060 0.000 1.180 66 D HN 0.856 nan 8.370 nan 0.000 0.438 67 M N 1.508 121.499 119.600 0.651 0.000 2.365 67 M HA 0.273 4.753 4.480 -0.000 0.000 0.288 67 M C -1.999 174.518 176.300 0.363 0.000 1.152 67 M CA -0.656 54.995 55.300 0.585 0.000 0.948 67 M CB 2.137 35.100 32.600 0.605 0.000 1.729 67 M HN 0.336 nan 8.290 nan 0.000 0.487 68 K N 2.681 123.130 120.400 0.081 0.000 2.395 68 K HA 0.848 5.168 4.320 -0.000 0.000 0.247 68 K C -1.587 175.105 176.600 0.153 0.000 0.973 68 K CA -0.841 55.389 56.287 -0.094 0.000 0.828 68 K CB 2.028 34.168 32.500 -0.599 0.000 1.272 68 K HN 0.769 nan 8.250 nan 0.000 0.439 69 N N 0.632 119.416 118.700 0.141 0.000 2.846 69 N HA 0.016 4.756 4.740 -0.000 0.000 0.248 69 N C -0.781 174.820 175.510 0.151 0.000 1.097 69 N CA -0.687 52.499 53.050 0.228 0.000 1.013 69 N CB 1.366 39.947 38.487 0.158 0.000 1.686 69 N HN 0.848 nan 8.380 nan 0.000 0.520 70 E N 0.215 120.524 120.200 0.183 0.000 2.435 70 E HA 0.179 4.529 4.350 -0.000 0.000 0.195 70 E C 0.767 177.407 176.600 0.067 0.000 1.029 70 E CA 0.501 56.970 56.400 0.115 0.000 0.865 70 E CB 0.318 30.101 29.700 0.138 0.000 0.833 70 E HN 0.662 nan 8.360 nan 0.000 0.510 71 G N 0.296 109.133 108.800 0.062 0.000 2.766 71 G HA2 0.371 4.331 3.960 -0.000 0.000 0.288 71 G HA3 0.371 4.331 3.960 -0.000 0.000 0.288 71 G C -1.206 173.720 174.900 0.044 0.000 1.408 71 G CA -0.873 44.251 45.100 0.041 0.000 0.852 71 G HN -0.146 nan 8.290 nan 0.000 0.487 72 K N -0.485 119.937 120.400 0.036 0.000 2.382 72 K HA 0.423 4.743 4.320 -0.000 0.000 0.275 72 K C -0.645 175.975 176.600 0.033 0.000 1.009 72 K CA -0.013 56.294 56.287 0.034 0.000 0.970 72 K CB 1.404 33.923 32.500 0.032 0.000 0.934 72 K HN 0.128 nan 8.250 nan 0.000 0.479 73 V N 3.646 123.577 119.914 0.027 0.000 2.487 73 V HA 0.208 4.328 4.120 -0.000 0.000 0.298 73 V C -0.339 175.762 176.094 0.011 0.000 1.028 73 V CA -0.878 61.441 62.300 0.031 0.000 0.860 73 V CB 1.603 33.462 31.823 0.059 0.000 0.991 73 V HN 0.639 nan 8.190 nan 0.000 0.427 74 K N 5.203 125.605 120.400 0.002 0.000 2.248 74 K HA 0.492 4.812 4.320 -0.000 0.000 0.281 74 K C -0.829 175.722 176.600 -0.081 0.000 1.054 74 K CA -0.599 55.667 56.287 -0.035 0.000 0.903 74 K CB 0.694 33.176 32.500 -0.031 0.000 1.077 74 K HN 0.486 nan 8.250 nan 0.000 0.474 75 I N 6.314 126.815 120.570 -0.115 0.000 2.331 75 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 75 I C -0.308 175.668 176.117 -0.235 0.000 0.998 75 I CA -0.661 60.496 61.300 -0.238 0.000 1.267 75 I CB 0.569 38.471 38.000 -0.163 0.000 1.386 75 I HN 0.535 nan 8.210 nan 0.000 0.476 76 L N 6.618 127.656 121.223 -0.308 0.000 2.350 76 L HA 0.752 5.092 4.340 -0.000 0.000 0.260 76 L C -0.169 176.525 176.870 -0.293 0.000 1.015 76 L CA -0.895 53.797 54.840 -0.247 0.000 0.821 76 L CB 2.063 44.015 42.059 -0.179 0.000 1.370 76 L HN 0.441 nan 8.230 nan 0.000 0.416 77 V N -2.301 117.420 119.914 -0.323 0.000 2.864 77 V HA 0.842 4.962 4.120 -0.000 0.000 0.314 77 V C -0.860 175.082 176.094 -0.254 0.000 1.073 77 V CA -0.492 61.588 62.300 -0.367 0.000 0.956 77 V CB 1.957 33.235 31.823 -0.908 0.000 1.023 77 V HN 0.833 nan 8.190 nan 0.000 0.435 78 E N 1.829 122.049 120.200 0.034 0.000 2.356 78 E HA 0.387 4.737 4.350 -0.000 0.000 0.275 78 E C -1.519 175.289 176.600 0.346 0.000 0.904 78 E CA -0.822 55.664 56.400 0.142 0.000 0.757 78 E CB 2.351 32.132 29.700 0.135 0.000 1.232 78 E HN 0.749 nan 8.360 nan 0.000 0.442 79 N N 1.095 120.030 118.700 0.392 0.000 2.444 79 N HA 0.134 4.874 4.740 -0.000 0.000 0.262 79 N C -0.024 175.615 175.510 0.215 0.000 0.974 79 N CA 0.016 53.255 53.050 0.314 0.000 0.933 79 N CB 1.601 40.288 38.487 0.333 0.000 1.137 79 N HN 0.320 nan 8.380 nan 0.000 0.498 80 S N 2.669 118.468 115.700 0.165 0.000 2.368 80 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 80 S C 1.411 176.101 174.600 0.149 0.000 1.029 80 S CA 0.806 59.112 58.200 0.177 0.000 0.988 80 S CB 0.127 63.429 63.200 0.169 0.000 0.838 80 S HN 0.601 nan 8.310 nan 0.000 0.462 81 E N 1.424 121.690 120.200 0.110 0.000 2.047 81 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 81 E C 2.060 178.710 176.600 0.083 0.000 0.987 81 E CA 1.038 57.489 56.400 0.084 0.000 0.799 81 E CB -0.379 29.352 29.700 0.052 0.000 0.752 81 E HN 0.461 nan 8.360 nan 0.000 0.449 82 A N 1.175 124.053 122.820 0.096 0.000 2.235 82 A HA -0.079 4.241 4.320 -0.000 0.000 0.208 82 A C 0.301 177.953 177.584 0.113 0.000 1.172 82 A CA 0.674 52.768 52.037 0.095 0.000 0.786 82 A CB -0.233 18.823 19.000 0.094 0.000 0.804 82 A HN 0.179 nan 8.150 nan 0.000 0.479 83 D N -0.500 119.975 120.400 0.124 0.000 2.802 83 D HA -0.181 4.459 4.640 -0.000 0.000 0.229 83 D C -0.228 176.156 176.300 0.141 0.000 1.203 83 D CA 1.448 55.521 54.000 0.122 0.000 0.712 83 D CB -1.131 39.720 40.800 0.085 0.000 0.973 83 D HN 0.677 nan 8.370 nan 0.000 0.407 84 E N 0.741 121.060 120.200 0.198 0.000 2.275 84 E HA 0.450 4.800 4.350 -0.000 0.000 0.270 84 E C -0.744 175.974 176.600 0.195 0.000 0.882 84 E CA -0.859 55.691 56.400 0.249 0.000 0.758 84 E CB 1.007 30.950 29.700 0.405 0.000 1.195 84 E HN 0.153 nan 8.360 nan 0.000 0.419 85 K N 2.850 123.290 120.400 0.067 0.000 2.156 85 K HA 0.542 4.862 4.320 -0.000 0.000 0.250 85 K C -1.096 175.365 176.600 -0.232 0.000 0.955 85 K CA -0.920 55.314 56.287 -0.087 0.000 0.855 85 K CB 1.631 34.105 32.500 -0.044 0.000 1.101 85 K HN 0.404 nan 8.250 nan 0.000 0.434 86 F N 1.313 120.901 119.950 -0.604 0.000 2.579 86 F HA 0.129 4.656 4.527 0.000 0.000 0.325 86 F C -0.415 175.165 175.800 -0.367 0.000 1.162 86 F CA -0.644 57.008 58.000 -0.579 0.000 0.946 86 F CB 1.639 40.004 39.000 -1.059 0.000 1.211 86 F HN 0.479 nan 8.300 nan 0.000 0.447 87 E N 4.904 124.713 120.200 -0.652 0.000 2.166 87 E HA 0.180 4.530 4.350 -0.000 0.000 0.279 87 E C 0.123 176.504 176.600 -0.365 0.000 1.095 87 E CA -0.093 56.052 56.400 -0.424 0.000 0.888 87 E CB 1.125 30.611 29.700 -0.356 0.000 1.041 87 E HN 0.700 nan 8.360 nan 0.000 0.414 88 V N 3.805 123.654 119.914 -0.108 0.000 2.446 88 V HA -0.030 4.090 4.120 -0.000 0.000 0.244 88 V C 0.665 176.754 176.094 -0.008 0.000 1.039 88 V CA 1.184 63.503 62.300 0.033 0.000 1.045 88 V CB -0.163 31.667 31.823 0.013 0.000 0.681 88 V HN 0.712 nan 8.190 nan 0.000 0.459 89 E N -2.090 118.081 120.200 -0.049 0.000 2.393 89 E HA 0.313 4.663 4.350 -0.000 0.000 0.282 89 E C -1.217 175.355 176.600 -0.048 0.000 1.096 89 E CA -0.285 56.095 56.400 -0.033 0.000 0.866 89 E CB 1.531 31.230 29.700 -0.001 0.000 1.232 89 E HN 0.032 nan 8.360 nan 0.000 0.431 90 T N 3.106 117.636 114.554 -0.040 0.000 2.770 90 T HA 0.589 4.939 4.350 -0.000 0.000 0.283 90 T C -0.398 174.281 174.700 -0.034 0.000 0.988 90 T CA -0.359 61.721 62.100 -0.033 0.000 0.957 90 T CB 0.158 69.011 68.868 -0.024 0.000 0.930 90 T HN 0.328 nan 8.240 nan 0.000 0.443 91 I N 2.868 123.408 120.570 -0.050 0.000 2.321 91 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 91 I C 0.785 176.899 176.117 -0.005 0.000 0.998 91 I CA -0.417 60.834 61.300 -0.081 0.000 1.227 91 I CB 1.466 39.306 38.000 -0.268 0.000 1.368 91 I HN 0.533 nan 8.210 nan 0.000 0.466 92 S N 7.435 123.154 115.700 0.031 0.000 2.573 92 S HA 0.141 4.611 4.470 -0.000 0.000 0.277 92 S C -2.208 172.434 174.600 0.069 0.000 1.346 92 S CA -0.745 57.486 58.200 0.051 0.000 1.034 92 S CB 0.024 63.259 63.200 0.059 0.000 0.879 92 S HN 0.377 nan 8.310 nan 0.000 0.528 93 P HA 0.204 nan 4.420 nan 0.000 0.269 93 P C -0.822 176.514 177.300 0.061 0.000 1.209 93 P CA -0.069 63.066 63.100 0.059 0.000 0.776 93 P CB 0.597 32.322 31.700 0.042 0.000 0.876 94 S N 1.026 116.759 115.700 0.054 0.000 2.546 94 S HA 0.277 4.747 4.470 -0.000 0.000 0.272 94 S C 0.222 174.794 174.600 -0.046 0.000 1.140 94 S CA -0.603 57.611 58.200 0.024 0.000 0.920 94 S CB 0.842 64.082 63.200 0.067 0.000 1.083 94 S HN 0.182 nan 8.310 nan 0.000 0.476 95 D N 1.770 122.123 120.400 -0.079 0.000 2.224 95 D HA 0.132 4.772 4.640 -0.000 0.000 0.205 95 D C 0.272 176.430 176.300 -0.237 0.000 0.965 95 D CA 1.192 55.100 54.000 -0.154 0.000 0.852 95 D CB 0.284 41.017 40.800 -0.111 0.000 0.947 95 D HN 0.541 nan 8.370 nan 0.000 0.494 96 E N -0.211 119.887 120.200 -0.170 0.000 2.244 96 E HA 0.177 4.527 4.350 -0.000 0.000 0.266 96 E C -0.561 175.955 176.600 -0.140 0.000 0.914 96 E CA -0.849 55.452 56.400 -0.166 0.000 0.794 96 E CB 1.012 30.670 29.700 -0.070 0.000 1.210 96 E HN 0.041 nan 8.360 nan 0.000 0.414 97 Y N 0.409 120.675 120.300 -0.057 0.000 2.717 97 Y HA 0.047 4.597 4.550 0.000 0.000 0.330 97 Y C 0.450 176.332 175.900 -0.031 0.000 1.217 97 Y CA 0.367 58.461 58.100 -0.010 0.000 1.506 97 Y CB 0.371 38.824 38.460 -0.011 0.000 1.268 97 Y HN 0.060 nan 8.280 nan 0.000 0.561 98 V N 3.388 123.389 119.914 0.145 0.000 2.604 98 V HA 0.314 4.434 4.120 -0.000 0.000 0.305 98 V C -0.189 175.760 176.094 -0.242 0.000 1.043 98 V CA -1.110 61.117 62.300 -0.123 0.000 0.888 98 V CB 2.291 33.943 31.823 -0.286 0.000 0.995 98 V HN 0.718 nan 8.190 nan 0.000 0.429 99 T N 4.597 118.941 114.554 -0.351 0.000 2.780 99 T HA 0.531 4.881 4.350 -0.000 0.000 0.294 99 T C -0.853 173.457 174.700 -0.649 0.000 0.949 99 T CA 0.196 62.082 62.100 -0.356 0.000 1.074 99 T CB -0.012 68.723 68.868 -0.222 0.000 0.910 99 T HN 0.416 nan 8.240 nan 0.000 0.501 100 Y N 2.234 122.244 120.300 -0.483 0.000 2.409 100 Y HA 0.654 5.204 4.550 -0.000 0.000 0.339 100 Y C 0.293 175.832 175.900 -0.602 0.000 1.033 100 Y CA -1.398 56.372 58.100 -0.549 0.000 1.094 100 Y CB 1.219 39.264 38.460 -0.692 0.000 1.210 100 Y HN 0.452 nan 8.280 nan 0.000 0.456 101 I N 4.803 125.208 120.570 -0.274 0.000 2.468 101 I HA 0.402 4.572 4.170 -0.000 0.000 0.284 101 I C -1.386 174.633 176.117 -0.163 0.000 1.038 101 I CA -0.470 60.624 61.300 -0.343 0.000 1.083 101 I CB 1.377 39.103 38.000 -0.458 0.000 1.223 101 I HN 0.365 nan 8.210 nan 0.000 0.443 102 L N 4.837 125.997 121.223 -0.105 0.000 2.409 102 L HA 0.483 4.823 4.340 -0.000 0.000 0.272 102 L C -0.611 176.270 176.870 0.018 0.000 0.980 102 L CA -0.893 53.943 54.840 -0.007 0.000 0.826 102 L CB 1.961 44.048 42.059 0.048 0.000 1.268 102 L HN 0.448 nan 8.230 nan 0.000 0.407 103 D N 2.152 122.571 120.400 0.032 0.000 2.488 103 D HA 0.105 4.745 4.640 -0.000 0.000 0.238 103 D C -0.348 175.988 176.300 0.059 0.000 1.138 103 D CA 0.316 54.345 54.000 0.048 0.000 0.873 103 D CB 2.247 43.079 40.800 0.052 0.000 1.183 103 D HN 0.058 nan 8.370 nan 0.000 0.458 104 V N 3.638 123.586 119.914 0.057 0.000 2.311 104 V HA 0.052 4.172 4.120 -0.000 0.000 0.275 104 V C 0.573 176.653 176.094 -0.022 0.000 1.022 104 V CA -0.472 61.835 62.300 0.012 0.000 0.830 104 V CB 1.494 33.318 31.823 0.003 0.000 1.012 104 V HN 0.404 nan 8.190 nan 0.000 0.452 105 D N 2.960 123.298 120.400 -0.104 0.000 2.339 105 D HA 0.066 4.706 4.640 -0.000 0.000 0.217 105 D C 0.546 176.598 176.300 -0.412 0.000 1.050 105 D CA 0.095 54.008 54.000 -0.144 0.000 0.856 105 D CB 0.214 41.042 40.800 0.047 0.000 0.922 105 D HN 0.395 nan 8.370 nan 0.000 0.518 106 F N 3.114 122.435 119.950 -1.048 0.000 2.629 106 F HA -0.055 4.472 4.527 0.000 0.000 0.377 106 F C 1.239 176.838 175.800 -0.334 0.000 1.101 106 F CA -0.727 56.679 58.000 -0.991 0.000 1.301 106 F CB 0.769 39.331 39.000 -0.730 0.000 1.062 106 F HN -0.110 nan 8.300 nan 0.000 0.583 107 D N 4.330 124.480 120.400 -0.417 0.000 2.340 107 D HA 0.077 4.717 4.640 -0.000 0.000 0.217 107 D C -0.008 176.034 176.300 -0.430 0.000 1.081 107 D CA 0.400 54.214 54.000 -0.310 0.000 0.842 107 D CB -0.358 40.346 40.800 -0.161 0.000 0.934 107 D HN 0.364 nan 8.370 nan 0.000 0.511 108 L N -0.189 120.526 121.223 -0.847 0.000 2.323 108 L HA 0.493 4.833 4.340 -0.000 0.000 0.265 108 L C -2.386 174.304 176.870 -0.301 0.000 1.012 108 L CA -2.594 51.872 54.840 -0.622 0.000 0.820 108 L CB 2.024 43.614 42.059 -0.781 0.000 1.334 108 L HN -0.339 nan 8.230 nan 0.000 0.427 109 P HA 0.042 nan 4.420 nan 0.000 0.269 109 P C -1.233 176.192 177.300 0.209 0.000 1.217 109 P CA 0.198 63.290 63.100 -0.013 0.000 0.783 109 P CB 0.225 31.879 31.700 -0.077 0.000 0.898 110 F N -0.761 119.285 119.950 0.161 0.000 2.556 110 F HA 0.498 5.025 4.527 0.000 0.000 0.314 110 F C 0.388 176.266 175.800 0.130 0.000 1.106 110 F CA -1.013 57.123 58.000 0.228 0.000 0.911 110 F CB 1.283 40.480 39.000 0.329 0.000 1.190 110 F HN 0.246 nan 8.300 nan 0.000 0.448 111 D N 1.055 121.555 120.400 0.167 0.000 2.398 111 D HA 0.179 4.819 4.640 -0.000 0.000 0.210 111 D C -0.032 176.325 176.300 0.095 0.000 1.094 111 D CA -0.052 53.939 54.000 -0.015 0.000 0.839 111 D CB 0.512 41.240 40.800 -0.119 0.000 0.963 111 D HN 0.567 nan 8.370 nan 0.000 0.506 112 R N 0.147 120.815 120.500 0.280 0.000 2.621 112 R HA 0.627 4.967 4.340 -0.000 0.000 0.284 112 R C -1.082 175.389 176.300 0.284 0.000 0.998 112 R CA -0.521 55.722 56.100 0.239 0.000 0.895 112 R CB 2.559 32.948 30.300 0.148 0.000 1.195 112 R HN -0.053 nan 8.270 nan 0.000 0.450 113 I N 2.074 122.767 120.570 0.205 0.000 2.418 113 I HA 0.557 4.727 4.170 -0.000 0.000 0.287 113 I C -0.500 175.511 176.117 -0.176 0.000 1.008 113 I CA -0.525 60.775 61.300 -0.000 0.000 1.104 113 I CB 2.090 40.129 38.000 0.064 0.000 1.264 113 I HN 0.633 nan 8.210 nan 0.000 0.438 114 A N 6.340 128.937 122.820 -0.370 0.000 2.355 114 A HA 0.897 5.217 4.320 -0.000 0.000 0.324 114 A C -1.292 175.891 177.584 -0.669 0.000 1.117 114 A CA -0.354 51.486 52.037 -0.327 0.000 0.785 114 A CB 0.782 19.710 19.000 -0.120 0.000 1.254 114 A HN 0.506 nan 8.150 nan 0.000 0.453 115 F N 0.697 120.570 119.950 -0.128 0.000 2.477 115 F HA 0.563 5.090 4.527 -0.000 0.000 0.335 115 F C 0.267 175.971 175.800 -0.160 0.000 1.130 115 F CA -0.256 57.649 58.000 -0.158 0.000 0.948 115 F CB 2.076 40.969 39.000 -0.178 0.000 1.154 115 F HN 0.681 nan 8.300 nan 0.000 0.439 116 Q N 1.732 121.532 119.800 -0.000 0.000 2.342 116 Q HA 0.266 4.606 4.340 -0.000 0.000 0.267 116 Q C -1.166 174.825 176.000 -0.014 0.000 1.038 116 Q CA -0.903 54.864 55.803 -0.059 0.000 0.832 116 Q CB 1.940 30.646 28.738 -0.054 0.000 1.323 116 Q HN 0.611 nan 8.270 nan 0.000 0.448 117 D N 2.960 123.336 120.400 -0.039 0.000 2.541 117 D HA 0.150 4.790 4.640 -0.000 0.000 0.231 117 D C 0.767 177.115 176.300 0.081 0.000 1.163 117 D CA 0.495 54.487 54.000 -0.014 0.000 1.077 117 D CB 0.277 41.030 40.800 -0.079 0.000 1.110 117 D HN 0.658 nan 8.370 nan 0.000 0.499 118 A N 4.584 127.462 122.820 0.097 0.000 1.884 118 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 118 A C -0.254 177.489 177.584 0.263 0.000 1.197 118 A CA 1.197 53.334 52.037 0.166 0.000 0.637 118 A CB -1.390 17.660 19.000 0.082 0.000 0.827 118 A HN 0.516 nan 8.150 nan 0.000 0.450 119 P HA 0.129 nan 4.420 nan 0.000 0.233 119 P C 0.968 178.242 177.300 -0.043 0.000 1.167 119 P CA 1.169 64.337 63.100 0.114 0.000 0.770 119 P CB -0.183 31.540 31.700 0.039 0.000 0.837 120 G N 0.086 108.744 108.800 -0.237 0.000 2.179 120 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 120 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 120 G C 0.764 175.417 174.900 -0.411 0.000 1.010 120 G CA 0.237 44.910 45.100 -0.713 0.000 0.736 120 G HN 0.286 nan 8.290 nan 0.000 0.513 121 N N 0.188 118.764 118.700 -0.206 0.000 2.280 121 N HA 0.310 5.050 4.740 -0.000 0.000 0.192 121 N C 1.764 177.210 175.510 -0.106 0.000 1.109 121 N CA 1.263 54.235 53.050 -0.130 0.000 0.855 121 N CB 0.357 38.801 38.487 -0.072 0.000 0.974 121 N HN 1.467 nan 8.380 nan 0.000 0.482 122 G N 0.934 109.661 108.800 -0.121 0.000 2.141 122 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.231 122 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.231 122 G C -0.684 174.163 174.900 -0.089 0.000 0.984 122 G CA -0.389 44.647 45.100 -0.107 0.000 0.660 122 G HN 0.203 nan 8.290 nan 0.000 0.525 123 D N 0.858 121.218 120.400 -0.066 0.000 2.487 123 D HA 0.174 4.814 4.640 -0.000 0.000 0.243 123 D C 1.300 177.555 176.300 -0.074 0.000 1.154 123 D CA 0.344 54.322 54.000 -0.037 0.000 0.876 123 D CB 0.528 41.327 40.800 -0.001 0.000 1.161 123 D HN 0.418 nan 8.370 nan 0.000 0.478 124 R N 1.768 122.207 120.500 -0.102 0.000 2.734 124 R HA 0.383 4.723 4.340 -0.000 0.000 0.266 124 R C 0.111 176.298 176.300 -0.189 0.000 1.044 124 R CA 0.040 55.959 56.100 -0.302 0.000 1.128 124 R CB 0.606 30.539 30.300 -0.612 0.000 1.010 124 R HN 0.422 nan 8.270 nan 0.000 0.461 125 I N 1.260 121.620 120.570 -0.349 0.000 2.569 125 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 125 I C -0.732 175.300 176.117 -0.142 0.000 1.088 125 I CA -0.623 60.634 61.300 -0.071 0.000 1.047 125 I CB 1.993 39.936 38.000 -0.095 0.000 1.237 125 I HN 0.377 nan 8.210 nan 0.000 0.421 126 W N 6.924 128.196 121.300 -0.045 0.000 2.532 126 W HA 0.668 5.327 4.660 -0.000 0.000 0.321 126 W C -0.845 175.761 176.519 0.146 0.000 1.037 126 W CA -0.599 56.769 57.345 0.037 0.000 1.220 126 W CB 2.217 31.701 29.460 0.040 0.000 1.361 126 W HN 0.192 nan 8.180 nan 0.000 0.468 127 I N 3.189 123.949 120.570 0.317 0.000 2.582 127 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 127 I C -0.343 176.013 176.117 0.398 0.000 1.066 127 I CA -0.895 60.560 61.300 0.258 0.000 1.053 127 I CB 2.421 40.364 38.000 -0.094 0.000 1.241 127 I HN 0.229 nan 8.210 nan 0.000 0.421 128 K N 3.608 124.154 120.400 0.243 0.000 2.509 128 K HA 0.458 4.778 4.320 -0.000 0.000 0.266 128 K C -0.909 175.590 176.600 -0.170 0.000 0.987 128 K CA -1.043 55.311 56.287 0.112 0.000 0.868 128 K CB 1.660 34.149 32.500 -0.017 0.000 1.421 128 K HN 0.580 nan 8.250 nan 0.000 0.444 129 N N 1.125 119.630 118.700 -0.324 0.000 2.696 129 N HA -0.206 4.534 4.740 -0.000 0.000 0.256 129 N C -1.158 174.204 175.510 -0.247 0.000 1.031 129 N CA 0.447 53.348 53.050 -0.248 0.000 0.730 129 N CB -1.017 37.415 38.487 -0.092 0.000 0.894 129 N HN 0.390 nan 8.380 nan 0.000 0.544 130 L N 0.396 121.284 121.223 -0.559 0.000 2.265 130 L HA 0.524 4.864 4.340 -0.000 0.000 0.288 130 L C -0.377 176.439 176.870 -0.090 0.000 1.058 130 L CA -0.410 54.270 54.840 -0.267 0.000 0.809 130 L CB 1.527 43.339 42.059 -0.412 0.000 1.179 130 L HN 0.031 nan 8.230 nan 0.000 0.429 131 V N 4.696 124.664 119.914 0.090 0.000 2.841 131 V HA 0.416 4.535 4.120 -0.000 0.000 0.310 131 V C -0.751 175.487 176.094 0.240 0.000 1.090 131 V CA -0.798 61.615 62.300 0.188 0.000 0.930 131 V CB 1.749 33.760 31.823 0.313 0.000 1.014 131 V HN 0.782 nan 8.190 nan 0.000 0.425 132 H N 2.073 121.184 119.070 0.068 0.000 2.457 132 H HA 0.671 5.227 4.556 -0.000 0.000 0.335 132 H C -0.898 174.475 175.328 0.075 0.000 1.115 132 H CA -0.071 55.953 56.048 -0.040 0.000 1.219 132 H CB 2.102 31.495 29.762 -0.614 0.000 1.471 132 H HN 0.707 nan 8.280 nan 0.000 0.491 133 S N 2.089 117.450 115.700 -0.565 0.000 2.536 133 S HA 0.150 4.620 4.470 -0.000 0.000 0.298 133 S C 1.075 175.238 174.600 -0.728 0.000 1.083 133 S CA -0.130 57.712 58.200 -0.597 0.000 0.995 133 S CB 1.165 64.091 63.200 -0.456 0.000 1.058 133 S HN 0.806 nan 8.310 nan 0.000 0.488 134 T N 1.450 115.771 114.554 -0.388 0.000 3.085 134 T HA 0.253 4.603 4.350 -0.000 0.000 0.263 134 T C 0.985 175.609 174.700 -0.127 0.000 1.127 134 T CA 0.456 62.480 62.100 -0.126 0.000 1.103 134 T CB -0.398 68.450 68.868 -0.033 0.000 0.921 134 T HN 0.669 nan 8.240 nan 0.000 0.510 135 G N 1.229 109.908 108.800 -0.201 0.000 2.642 135 G HA2 0.524 4.484 3.960 -0.000 0.000 0.291 135 G HA3 0.524 4.484 3.960 -0.000 0.000 0.291 135 G C -0.189 174.693 174.900 -0.029 0.000 1.345 135 G CA -0.316 44.723 45.100 -0.102 0.000 1.043 135 G HN 0.499 nan 8.290 nan 0.000 0.528 136 S N -1.396 114.318 115.700 0.024 0.000 2.669 136 S HA 0.519 4.989 4.470 -0.000 0.000 0.270 136 S C 1.675 176.348 174.600 0.120 0.000 1.225 136 S CA 0.432 58.667 58.200 0.059 0.000 0.991 136 S CB 1.363 64.593 63.200 0.048 0.000 0.987 136 S HN 1.289 nan 8.310 nan 0.000 0.552 137 A N 0.903 123.776 122.820 0.089 0.000 1.902 137 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 137 A C 1.753 179.400 177.584 0.105 0.000 1.181 137 A CA 1.724 53.806 52.037 0.075 0.000 0.623 137 A CB -1.196 17.810 19.000 0.010 0.000 0.818 137 A HN 0.880 nan 8.150 nan 0.000 0.443 138 D N 0.246 120.694 120.400 0.081 0.000 2.178 138 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 138 D C 0.606 176.968 176.300 0.103 0.000 0.980 138 D CA 1.164 55.210 54.000 0.076 0.000 0.842 138 D CB -0.294 40.537 40.800 0.052 0.000 0.948 138 D HN 0.363 nan 8.370 nan 0.000 0.472 139 D N -0.665 119.806 120.400 0.117 0.000 2.328 139 D HA -0.008 4.632 4.640 -0.000 0.000 0.221 139 D C -0.020 176.383 176.300 0.171 0.000 1.072 139 D CA -0.240 53.826 54.000 0.111 0.000 0.850 139 D CB -0.242 40.598 40.800 0.066 0.000 0.922 139 D HN 0.112 nan 8.370 nan 0.000 0.516 140 F N 1.632 121.628 119.950 0.077 0.000 2.472 140 F HA 0.110 4.637 4.527 0.000 0.000 0.364 140 F C 0.043 175.913 175.800 0.118 0.000 1.090 140 F CA -0.341 57.749 58.000 0.151 0.000 1.188 140 F CB 0.624 39.688 39.000 0.106 0.000 1.105 140 F HN -0.352 nan 8.300 nan 0.000 0.536 141 V N 5.894 125.778 119.914 -0.050 0.000 2.294 141 V HA 0.097 4.217 4.120 -0.000 0.000 0.272 141 V C -0.342 175.486 176.094 -0.444 0.000 1.027 141 V CA -0.965 61.258 62.300 -0.128 0.000 0.823 141 V CB 0.958 32.713 31.823 -0.113 0.000 1.030 141 V HN 0.580 nan 8.190 nan 0.000 0.457 142 D N 8.406 128.758 120.400 -0.080 0.000 2.389 142 D HA 0.097 4.737 4.640 -0.000 0.000 0.263 142 D C -0.898 175.247 176.300 -0.258 0.000 1.255 142 D CA -1.604 52.398 54.000 0.002 0.000 0.914 142 D CB 1.566 42.483 40.800 0.195 0.000 1.116 142 D HN 0.272 nan 8.370 nan 0.000 0.502 143 P HA -0.075 nan 4.420 nan 0.000 0.223 143 P C 1.681 178.826 177.300 -0.258 0.000 1.151 143 P CA 0.576 63.456 63.100 -0.366 0.000 0.787 143 P CB 0.439 31.901 31.700 -0.397 0.000 0.788 144 I N 0.343 120.793 120.570 -0.201 0.000 2.133 144 I HA -0.203 3.967 4.170 -0.000 0.000 0.238 144 I C 2.124 177.937 176.117 -0.508 0.000 1.074 144 I CA 1.363 62.500 61.300 -0.271 0.000 1.342 144 I CB -0.757 37.153 38.000 -0.151 0.000 1.053 144 I HN -0.110 nan 8.210 nan 0.000 0.404 145 N N 0.526 119.034 118.700 -0.320 0.000 2.381 145 N HA -0.124 4.616 4.740 -0.000 0.000 0.182 145 N C 1.648 177.002 175.510 -0.260 0.000 1.025 145 N CA 0.900 53.796 53.050 -0.257 0.000 0.888 145 N CB -0.251 38.231 38.487 -0.008 0.000 0.965 145 N HN 0.157 nan 8.380 nan 0.000 0.438 146 L N 1.308 122.341 121.223 -0.317 0.000 2.156 146 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 146 L C 1.960 178.588 176.870 -0.402 0.000 1.095 146 L CA 1.445 56.007 54.840 -0.464 0.000 0.770 146 L CB -0.553 41.315 42.059 -0.318 0.000 0.914 146 L HN 0.226 nan 8.230 nan 0.000 0.439 147 E N -2.130 117.898 120.200 -0.287 0.000 2.481 147 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 147 E C 1.603 178.275 176.600 0.119 0.000 1.047 147 E CA 0.409 56.743 56.400 -0.111 0.000 0.867 147 E CB 0.011 29.616 29.700 -0.159 0.000 0.858 147 E HN 0.679 nan 8.360 nan 0.000 0.513 148 H N -1.168 117.915 119.070 0.023 0.000 2.415 148 H HA -0.001 4.555 4.556 -0.000 0.000 0.297 148 H C 1.714 177.122 175.328 0.134 0.000 1.048 148 H CA 1.229 57.321 56.048 0.074 0.000 1.365 148 H CB 0.094 29.887 29.762 0.052 0.000 1.421 148 H HN 0.372 nan 8.280 nan 0.000 0.533 149 H N 0.304 119.455 119.070 0.135 0.000 2.594 149 H HA 0.009 4.565 4.556 -0.000 0.000 0.279 149 H C 1.486 176.674 175.328 -0.234 0.000 1.042 149 H CA 0.044 56.043 56.048 -0.082 0.000 1.177 149 H CB -0.171 29.460 29.762 -0.218 0.000 1.524 149 H HN 0.602 nan 8.280 nan 0.000 0.537 150 H N 2.535 121.546 119.070 -0.098 0.000 2.422 150 H HA -0.209 4.347 4.556 -0.000 0.000 0.298 150 H C 1.761 177.087 175.328 -0.003 0.000 1.098 150 H CA 1.619 57.614 56.048 -0.088 0.000 1.315 150 H CB -0.690 29.032 29.762 -0.067 0.000 1.382 150 H HN 0.653 nan 8.280 nan 0.000 0.523 151 H N -0.473 118.181 119.070 -0.693 0.000 2.491 151 H HA -0.095 4.461 4.556 -0.000 0.000 0.290 151 H C 1.841 177.124 175.328 -0.074 0.000 1.050 151 H CA 1.310 57.139 56.048 -0.364 0.000 1.309 151 H CB -0.637 28.890 29.762 -0.391 0.000 1.392 151 H HN 0.561 nan 8.280 nan 0.000 0.554 152 H N 0.719 119.313 119.070 -0.793 0.000 2.355 152 H HA 0.056 4.612 4.556 0.000 0.000 0.312 152 H C 0.507 175.756 175.328 -0.132 0.000 1.051 152 H CA 1.048 56.793 56.048 -0.506 0.000 1.389 152 H CB 0.740 30.134 29.762 -0.613 0.000 1.455 152 H HN 0.611 nan 8.280 nan 0.000 0.575 153 H N 0.000 119.058 119.070 -0.019 0.000 2.539 153 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 153 H CA 0.000 56.054 56.048 0.010 0.000 1.023 153 H CB 0.000 29.763 29.762 0.002 0.000 1.292 153 H HN 0.000 nan 8.280 nan 0.000 0.496