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 1wt9_1_A DATA FIRST_RESID 1 DATA SEQUENCE DcSSGWSSYE GHcYKVFKQS KTWTDAESFc TKQVNGGHLV SIESSGEADF DATA SEQUENCE VGQLIAQKIK SAKIHVWIGL RAQNKEKQCS IEWSDGSSIS YENWIEEESK DATA SEQUENCE KcLGVHIETG FHKWENFYcE QQDPFVcEA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.312 176.300 0.019 0.000 2.045 1 D CA 0.000 54.010 54.000 0.017 0.000 0.868 1 D CB 0.000 40.801 40.800 0.001 0.000 0.688 2 c N 0.721 119.349 118.600 0.046 0.000 2.707 2 c HA 0.648 5.225 4.570 0.012 0.000 0.313 2 c C 0.814 174.928 174.090 0.041 0.000 1.209 2 c CA -0.514 55.843 56.329 0.048 0.000 1.635 2 c CB 1.728 44.341 42.510 0.172 0.000 2.206 2 c HN 0.601 nan 8.230 nan 0.000 0.485 3 S N 0.973 116.643 115.700 -0.050 0.000 2.580 3 S HA 0.119 4.596 4.470 0.012 0.000 0.266 3 S C 0.324 175.035 174.600 0.184 0.000 1.354 3 S CA -0.085 58.106 58.200 -0.016 0.000 1.008 3 S CB 0.466 63.543 63.200 -0.204 0.000 0.898 3 S HN 0.844 nan 8.310 nan 0.000 0.555 4 S N 0.499 116.296 115.700 0.162 0.000 2.537 4 S HA 0.402 4.879 4.470 0.012 0.000 0.286 4 S C 1.363 176.119 174.600 0.260 0.000 1.299 4 S CA 0.666 58.968 58.200 0.169 0.000 1.067 4 S CB -0.579 62.683 63.200 0.104 0.000 0.864 4 S HN 1.274 nan 8.310 nan 0.000 0.494 5 G N 4.146 113.052 108.800 0.177 0.000 2.234 5 G HA2 -0.226 3.740 3.960 0.012 0.000 0.235 5 G HA3 -0.226 3.740 3.960 0.012 0.000 0.235 5 G C -0.257 174.630 174.900 -0.023 0.000 0.997 5 G CA -0.030 45.103 45.100 0.055 0.000 0.623 5 G HN 0.630 nan 8.290 nan 0.000 0.514 6 W N 1.794 123.109 121.300 0.025 0.000 2.438 6 W HA 0.759 5.426 4.660 0.011 0.000 0.324 6 W C 0.378 176.967 176.519 0.117 0.000 1.119 6 W CA -0.450 56.937 57.345 0.070 0.000 1.221 6 W CB 1.574 31.082 29.460 0.082 0.000 1.253 6 W HN 0.111 nan 8.180 nan 0.000 0.555 7 S N 1.423 117.343 115.700 0.367 0.000 2.525 7 S HA 0.591 5.068 4.470 0.012 0.000 0.290 7 S C -0.193 174.707 174.600 0.500 0.000 1.152 7 S CA -0.892 57.536 58.200 0.381 0.000 1.072 7 S CB 1.086 64.515 63.200 0.383 0.000 1.027 7 S HN 0.374 nan 8.310 nan 0.000 0.500 8 S N 1.874 117.785 115.700 0.351 0.000 2.549 8 S HA 0.756 5.232 4.470 0.012 0.000 0.297 8 S C -1.195 173.459 174.600 0.089 0.000 1.115 8 S CA -0.712 57.657 58.200 0.281 0.000 1.059 8 S CB 1.044 64.341 63.200 0.162 0.000 1.046 8 S HN 0.740 nan 8.310 nan 0.000 0.506 9 Y N 0.781 121.023 120.300 -0.096 0.000 2.348 9 Y HA 0.301 4.858 4.550 0.012 0.000 0.321 9 Y C -0.754 175.073 175.900 -0.122 0.000 1.163 9 Y CA -0.458 57.388 58.100 -0.423 0.000 1.070 9 Y CB 0.963 38.615 38.460 -1.346 0.000 1.250 9 Y HN 0.881 nan 8.280 nan 0.000 0.425 10 E N 4.359 124.118 120.200 -0.736 0.000 2.210 10 E HA -0.232 4.125 4.350 0.012 0.000 0.201 10 E C 1.109 177.494 176.600 -0.357 0.000 1.339 10 E CA 1.634 57.694 56.400 -0.568 0.000 0.699 10 E CB -1.478 27.787 29.700 -0.724 0.000 1.126 10 E HN 1.489 nan 8.360 nan 0.000 0.355 11 G N -0.182 108.486 108.800 -0.220 0.000 2.189 11 G HA2 -0.339 3.628 3.960 0.012 0.000 0.267 11 G HA3 -0.339 3.628 3.960 0.012 0.000 0.267 11 G C 0.130 174.995 174.900 -0.058 0.000 0.975 11 G CA 0.925 45.926 45.100 -0.165 0.000 0.644 11 G HN 0.525 nan 8.290 nan 0.000 0.537 12 H N -1.124 117.978 119.070 0.052 0.000 2.710 12 H HA 0.733 5.295 4.556 0.011 0.000 0.361 12 H C -0.152 175.222 175.328 0.076 0.000 1.175 12 H CA -0.692 55.365 56.048 0.014 0.000 1.206 12 H CB 1.552 31.290 29.762 -0.041 0.000 1.750 12 H HN 0.233 nan 8.280 nan 0.000 0.553 13 c N 2.449 121.096 118.600 0.078 0.000 2.408 13 c HA 0.571 5.148 4.570 0.012 0.000 0.321 13 c C -0.767 173.478 174.090 0.259 0.000 1.245 13 c CA -0.773 55.713 56.329 0.262 0.000 1.523 13 c CB -0.796 41.819 42.510 0.176 0.000 2.178 13 c HN 0.568 nan 8.230 nan 0.000 0.488 14 Y N 1.060 121.692 120.300 0.552 0.000 2.570 14 Y HA 0.748 5.305 4.550 0.011 0.000 0.345 14 Y C 0.030 175.975 175.900 0.076 0.000 1.014 14 Y CA -1.048 57.299 58.100 0.411 0.000 1.063 14 Y CB 1.445 40.125 38.460 0.367 0.000 1.272 14 Y HN 0.543 nan 8.280 nan 0.000 0.477 15 K N 0.559 120.889 120.400 -0.117 0.000 2.589 15 K HA 0.595 4.922 4.320 0.012 0.000 0.253 15 K C -2.293 173.989 176.600 -0.531 0.000 0.974 15 K CA -0.320 55.548 56.287 -0.699 0.000 0.835 15 K CB 1.351 32.734 32.500 -1.861 0.000 1.272 15 K HN 0.467 nan 8.250 nan 0.000 0.444 16 V N 5.036 124.609 119.914 -0.568 0.000 2.546 16 V HA 0.488 4.615 4.120 0.012 0.000 0.284 16 V C -0.577 175.048 176.094 -0.781 0.000 1.050 16 V CA -0.181 61.823 62.300 -0.494 0.000 0.981 16 V CB 0.458 32.029 31.823 -0.420 0.000 0.990 16 V HN 0.586 nan 8.190 nan 0.000 0.474 17 F N 3.472 123.018 119.950 -0.674 0.000 2.427 17 F HA 0.458 4.992 4.527 0.011 0.000 0.348 17 F C 1.155 176.542 175.800 -0.688 0.000 1.125 17 F CA -0.745 56.800 58.000 -0.757 0.000 0.989 17 F CB 1.746 40.037 39.000 -1.182 0.000 1.165 17 F HN 0.397 nan 8.300 nan 0.000 0.442 18 K N 1.280 121.495 120.400 -0.307 0.000 2.283 18 K HA -0.079 4.248 4.320 0.012 0.000 0.202 18 K C 0.764 177.269 176.600 -0.159 0.000 1.048 18 K CA 0.478 56.627 56.287 -0.229 0.000 0.948 18 K CB 0.035 32.427 32.500 -0.180 0.000 0.742 18 K HN 0.620 nan 8.250 nan 0.000 0.458 19 Q N 1.126 120.853 119.800 -0.121 0.000 2.364 19 Q HA 0.082 4.429 4.340 0.012 0.000 0.267 19 Q C -0.728 175.296 176.000 0.040 0.000 0.999 19 Q CA 0.371 56.146 55.803 -0.046 0.000 0.886 19 Q CB 0.872 29.581 28.738 -0.048 0.000 1.243 19 Q HN -0.189 nan 8.270 nan 0.000 0.415 20 S N 2.282 117.993 115.700 0.019 0.000 2.452 20 S HA 0.394 4.871 4.470 0.012 0.000 0.284 20 S C -0.427 174.208 174.600 0.058 0.000 1.171 20 S CA -0.640 57.587 58.200 0.044 0.000 1.064 20 S CB 0.741 63.927 63.200 -0.022 0.000 0.967 20 S HN 0.429 nan 8.310 nan 0.000 0.484 21 K N 0.967 121.434 120.400 0.112 0.000 2.480 21 K HA 0.477 4.804 4.320 0.012 0.000 0.258 21 K C -0.127 176.544 176.600 0.119 0.000 0.990 21 K CA -0.924 55.361 56.287 -0.004 0.000 0.857 21 K CB 1.651 33.997 32.500 -0.258 0.000 1.384 21 K HN 0.650 nan 8.250 nan 0.000 0.446 22 T N -2.472 112.089 114.554 0.010 0.000 2.813 22 T HA 0.024 4.381 4.350 0.012 0.000 0.297 22 T C 0.990 175.535 174.700 -0.260 0.000 1.036 22 T CA -0.403 61.714 62.100 0.027 0.000 1.044 22 T CB 0.522 69.357 68.868 -0.055 0.000 0.993 22 T HN 0.781 nan 8.240 nan 0.000 0.535 23 W N 1.852 122.651 121.300 -0.834 0.000 2.317 23 W HA -0.207 4.463 4.660 0.017 0.000 0.318 23 W C 2.509 178.650 176.519 -0.631 0.000 1.227 23 W CA 2.437 59.048 57.345 -1.224 0.000 1.269 23 W CB -0.944 27.713 29.460 -1.339 0.000 1.155 23 W HN 0.812 nan 8.180 nan 0.000 0.484 24 T N 0.535 115.068 114.554 -0.036 0.000 2.684 24 T HA -0.242 4.115 4.350 0.012 0.000 0.267 24 T C 1.153 175.705 174.700 -0.246 0.000 1.036 24 T CA 1.883 63.955 62.100 -0.047 0.000 1.148 24 T CB -0.607 68.270 68.868 0.015 0.000 0.863 24 T HN 0.138 nan 8.240 nan 0.000 0.436 25 D N 1.121 121.372 120.400 -0.249 0.000 2.144 25 D HA 0.017 4.663 4.640 0.012 0.000 0.200 25 D C 2.356 178.410 176.300 -0.410 0.000 0.978 25 D CA 1.111 54.959 54.000 -0.252 0.000 0.833 25 D CB -0.452 40.228 40.800 -0.200 0.000 0.961 25 D HN 0.405 nan 8.370 nan 0.000 0.470 26 A N 1.079 123.506 122.820 -0.655 0.000 1.877 26 A HA -0.229 4.098 4.320 0.012 0.000 0.216 26 A C 2.164 179.295 177.584 -0.755 0.000 1.186 26 A CA 2.008 53.386 52.037 -1.097 0.000 0.620 26 A CB -0.569 17.687 19.000 -1.240 0.000 0.822 26 A HN 0.172 nan 8.150 nan 0.000 0.443 27 E N 0.286 120.043 120.200 -0.737 0.000 2.058 27 E HA -0.171 4.186 4.350 0.012 0.000 0.194 27 E C 2.207 178.613 176.600 -0.323 0.000 0.997 27 E CA 1.881 57.933 56.400 -0.579 0.000 0.801 27 E CB -0.559 28.684 29.700 -0.763 0.000 0.746 27 E HN 0.468 nan 8.360 nan 0.000 0.450 28 S N -1.259 114.281 115.700 -0.267 0.000 2.356 28 S HA -0.166 4.311 4.470 0.012 0.000 0.223 28 S C 1.861 176.378 174.600 -0.138 0.000 1.032 28 S CA 1.238 59.338 58.200 -0.167 0.000 1.005 28 S CB -0.726 62.400 63.200 -0.123 0.000 0.867 28 S HN 0.463 nan 8.310 nan 0.000 0.449 29 F N 1.756 121.519 119.950 -0.311 0.000 2.126 29 F HA -0.148 4.385 4.527 0.011 0.000 0.299 29 F C 2.523 178.177 175.800 -0.244 0.000 1.096 29 F CA 1.683 59.516 58.000 -0.279 0.000 1.255 29 F CB -0.869 37.911 39.000 -0.366 0.000 0.997 29 F HN 0.322 nan 8.300 nan 0.000 0.479 30 c N 0.188 118.718 118.600 -0.116 0.000 2.413 30 c HA -0.205 4.371 4.570 0.012 0.000 0.276 30 c C 2.954 176.922 174.090 -0.203 0.000 1.248 30 c CA 1.823 58.086 56.329 -0.110 0.000 1.742 30 c CB -1.673 40.824 42.510 -0.022 0.000 2.017 30 c HN 0.714 nan 8.230 nan 0.000 0.481 31 T N -0.714 113.682 114.554 -0.263 0.000 2.929 31 T HA -0.167 4.190 4.350 0.012 0.000 0.271 31 T C 1.410 175.956 174.700 -0.255 0.000 1.085 31 T CA 1.444 63.361 62.100 -0.305 0.000 1.125 31 T CB -0.367 68.329 68.868 -0.287 0.000 0.874 31 T HN 0.638 nan 8.240 nan 0.000 0.494 32 K N -0.045 120.186 120.400 -0.281 0.000 2.361 32 K HA 0.180 4.506 4.320 0.012 0.000 0.194 32 K C 2.423 178.853 176.600 -0.284 0.000 1.032 32 K CA 0.048 56.170 56.287 -0.274 0.000 1.048 32 K CB 0.193 32.518 32.500 -0.292 0.000 0.842 32 K HN 0.220 nan 8.250 nan 0.000 0.526 33 Q N 0.132 119.754 119.800 -0.298 0.000 2.187 33 Q HA 0.058 4.405 4.340 0.012 0.000 0.199 33 Q C 0.694 176.637 176.000 -0.094 0.000 0.957 33 Q CA 0.631 56.355 55.803 -0.130 0.000 0.857 33 Q CB 0.423 29.219 28.738 0.096 0.000 0.929 33 Q HN 0.126 nan 8.270 nan 0.000 0.453 34 V N 0.440 120.236 119.914 -0.197 0.000 3.077 34 V HA 0.298 4.425 4.120 0.012 0.000 0.299 34 V C -1.648 174.293 176.094 -0.256 0.000 1.276 34 V CA -1.067 61.042 62.300 -0.319 0.000 0.993 34 V CB 2.205 33.640 31.823 -0.646 0.000 1.076 34 V HN 0.153 nan 8.190 nan 0.000 0.434 35 N N 3.646 122.210 118.700 -0.227 0.000 2.468 35 N HA 0.506 5.253 4.740 0.012 0.000 0.265 35 N C 0.959 176.361 175.510 -0.179 0.000 1.199 35 N CA 1.160 54.102 53.050 -0.180 0.000 0.928 35 N CB 0.996 39.399 38.487 -0.140 0.000 1.059 35 N HN 1.451 nan 8.380 nan 0.000 0.467 36 G N 0.682 109.377 108.800 -0.176 0.000 2.157 36 G HA2 -0.215 3.752 3.960 0.012 0.000 0.248 36 G HA3 -0.215 3.752 3.960 0.012 0.000 0.248 36 G C 0.499 175.279 174.900 -0.201 0.000 0.979 36 G CA -0.179 44.835 45.100 -0.144 0.000 0.650 36 G HN 0.870 nan 8.290 nan 0.000 0.529 37 G N -0.513 108.119 108.800 -0.280 0.000 2.491 37 G HA2 0.533 4.500 3.960 0.012 0.000 0.242 37 G HA3 0.533 4.500 3.960 0.012 0.000 0.242 37 G C -0.228 174.395 174.900 -0.462 0.000 1.266 37 G CA 0.203 45.161 45.100 -0.237 0.000 0.844 37 G HN 0.528 nan 8.290 nan 0.000 0.571 38 H N -0.116 118.931 119.070 -0.038 0.000 2.948 38 H HA 0.233 4.797 4.556 0.012 0.000 0.315 38 H C -0.387 174.921 175.328 -0.033 0.000 1.360 38 H CA -0.699 55.308 56.048 -0.068 0.000 1.125 38 H CB 1.287 31.007 29.762 -0.070 0.000 1.844 38 H HN 0.305 nan 8.280 nan 0.000 0.529 39 L N 1.251 122.498 121.223 0.041 0.000 2.461 39 L HA 0.028 4.375 4.340 0.012 0.000 0.272 39 L C 0.969 177.902 176.870 0.104 0.000 1.197 39 L CA -0.118 54.730 54.840 0.013 0.000 0.836 39 L CB 0.591 42.519 42.059 -0.217 0.000 1.105 39 L HN 0.228 nan 8.230 nan 0.000 0.477 40 V N 3.016 123.029 119.914 0.165 0.000 2.901 40 V HA 0.016 4.143 4.120 0.012 0.000 0.307 40 V C 0.391 176.573 176.094 0.147 0.000 1.084 40 V CA 0.113 62.532 62.300 0.199 0.000 1.184 40 V CB 1.381 33.376 31.823 0.287 0.000 0.941 40 V HN 0.902 nan 8.190 nan 0.000 0.493 41 S N 6.883 122.681 115.700 0.163 0.000 2.473 41 S HA 0.661 5.138 4.470 0.012 0.000 0.307 41 S C -0.817 173.911 174.600 0.214 0.000 1.094 41 S CA -0.793 57.482 58.200 0.124 0.000 1.070 41 S CB 1.365 64.621 63.200 0.093 0.000 1.019 41 S HN 0.578 nan 8.310 nan 0.000 0.480 42 I N 2.654 123.341 120.570 0.196 0.000 2.330 42 I HA 0.303 4.480 4.170 0.012 0.000 0.286 42 I C 0.501 176.840 176.117 0.369 0.000 1.025 42 I CA -0.190 61.305 61.300 0.324 0.000 1.197 42 I CB 1.099 39.354 38.000 0.424 0.000 1.358 42 I HN 0.824 nan 8.210 nan 0.000 0.467 43 E N 4.172 124.563 120.200 0.318 0.000 2.501 43 E HA 0.139 4.496 4.350 0.012 0.000 0.200 43 E C -0.215 176.529 176.600 0.240 0.000 1.016 43 E CA -0.151 56.414 56.400 0.274 0.000 0.921 43 E CB 0.634 30.472 29.700 0.230 0.000 1.034 43 E HN 0.703 nan 8.360 nan 0.000 0.468 44 S N -2.148 113.702 115.700 0.250 0.000 2.611 44 S HA 0.186 4.663 4.470 0.012 0.000 0.270 44 S C 0.525 175.239 174.600 0.190 0.000 1.131 44 S CA -0.679 57.638 58.200 0.196 0.000 0.826 44 S CB 1.281 64.593 63.200 0.188 0.000 1.095 44 S HN -0.091 nan 8.310 nan 0.000 0.461 45 S N 1.017 116.803 115.700 0.144 0.000 2.353 45 S HA -0.012 4.465 4.470 0.012 0.000 0.222 45 S C 2.113 176.802 174.600 0.148 0.000 1.035 45 S CA 1.772 60.049 58.200 0.127 0.000 1.025 45 S CB -1.280 61.973 63.200 0.088 0.000 0.902 45 S HN 1.160 nan 8.310 nan 0.000 0.440 46 G N 1.179 110.079 108.800 0.168 0.000 2.476 46 G HA2 -0.293 3.674 3.960 0.012 0.000 0.218 46 G HA3 -0.293 3.674 3.960 0.012 0.000 0.218 46 G C 1.260 176.229 174.900 0.115 0.000 1.164 46 G CA 1.202 46.423 45.100 0.201 0.000 0.768 46 G HN 0.613 nan 8.290 nan 0.000 0.560 47 E N 0.446 120.761 120.200 0.191 0.000 2.077 47 E HA -0.029 4.328 4.350 0.012 0.000 0.193 47 E C 2.792 179.427 176.600 0.059 0.000 0.989 47 E CA 1.060 57.516 56.400 0.093 0.000 0.800 47 E CB -0.308 29.585 29.700 0.322 0.000 0.746 47 E HN 0.331 nan 8.360 nan 0.000 0.452 48 A N 1.227 124.142 122.820 0.157 0.000 1.940 48 A HA -0.242 4.085 4.320 0.012 0.000 0.219 48 A C 1.816 179.462 177.584 0.103 0.000 1.176 48 A CA 1.994 54.139 52.037 0.181 0.000 0.631 48 A CB -0.572 18.589 19.000 0.268 0.000 0.814 48 A HN 0.316 nan 8.150 nan 0.000 0.446 49 D N -1.200 119.268 120.400 0.113 0.000 2.097 49 D HA -0.112 4.535 4.640 0.012 0.000 0.197 49 D C 1.651 177.928 176.300 -0.038 0.000 0.984 49 D CA 1.313 55.382 54.000 0.114 0.000 0.826 49 D CB -0.515 40.356 40.800 0.119 0.000 0.973 49 D HN 0.472 nan 8.370 nan 0.000 0.460 50 F N 1.709 121.479 119.950 -0.301 0.000 2.075 50 F HA -0.216 4.317 4.527 0.011 0.000 0.297 50 F C 2.174 177.753 175.800 -0.367 0.000 1.113 50 F CA 1.131 58.861 58.000 -0.449 0.000 1.218 50 F CB -0.413 37.972 39.000 -1.025 0.000 0.984 50 F HN -0.219 nan 8.300 nan 0.000 0.472 51 V N 0.637 120.270 119.914 -0.468 0.000 2.343 51 V HA -0.220 3.907 4.120 0.012 0.000 0.247 51 V C 2.778 178.648 176.094 -0.373 0.000 1.051 51 V CA 1.872 63.901 62.300 -0.451 0.000 1.036 51 V CB -1.704 30.037 31.823 -0.136 0.000 0.654 51 V HN 0.572 nan 8.190 nan 0.000 0.451 52 G N -0.957 107.676 108.800 -0.279 0.000 2.446 52 G HA2 -0.286 3.681 3.960 0.012 0.000 0.217 52 G HA3 -0.286 3.681 3.960 0.012 0.000 0.217 52 G C 1.513 176.291 174.900 -0.203 0.000 1.168 52 G CA 0.869 45.811 45.100 -0.263 0.000 0.771 52 G HN 0.547 nan 8.290 nan 0.000 0.551 53 Q N -0.703 118.953 119.800 -0.241 0.000 2.119 53 Q HA 0.043 4.389 4.340 0.012 0.000 0.201 53 Q C 2.473 178.290 176.000 -0.306 0.000 0.972 53 Q CA 0.798 56.480 55.803 -0.200 0.000 0.847 53 Q CB -0.219 28.418 28.738 -0.169 0.000 0.903 53 Q HN 0.411 nan 8.270 nan 0.000 0.433 54 L N 0.847 121.760 121.223 -0.517 0.000 2.012 54 L HA -0.187 4.160 4.340 0.012 0.000 0.210 54 L C 1.953 178.582 176.870 -0.401 0.000 1.073 54 L CA 1.652 56.178 54.840 -0.524 0.000 0.748 54 L CB -0.323 41.291 42.059 -0.741 0.000 0.891 54 L HN 0.204 nan 8.230 nan 0.000 0.431 55 I N -0.385 119.921 120.570 -0.440 0.000 2.142 55 I HA -0.319 3.858 4.170 0.012 0.000 0.240 55 I C 2.572 178.379 176.117 -0.517 0.000 1.078 55 I CA 1.276 62.238 61.300 -0.564 0.000 1.343 55 I CB -0.767 36.724 38.000 -0.848 0.000 1.046 55 I HN 0.364 nan 8.210 nan 0.000 0.405 56 A N 0.221 122.860 122.820 -0.302 0.000 2.084 56 A HA -0.275 4.052 4.320 0.012 0.000 0.221 56 A C 2.194 179.730 177.584 -0.080 0.000 1.161 56 A CA 1.668 53.699 52.037 -0.010 0.000 0.653 56 A CB -0.634 18.441 19.000 0.125 0.000 0.802 56 A HN 0.567 nan 8.150 nan 0.000 0.457 57 Q N -0.996 118.709 119.800 -0.159 0.000 2.230 57 Q HA -0.087 4.259 4.340 0.012 0.000 0.202 57 Q C 1.656 177.567 176.000 -0.149 0.000 0.963 57 Q CA 1.463 57.182 55.803 -0.139 0.000 0.866 57 Q CB -0.043 28.599 28.738 -0.160 0.000 0.931 57 Q HN 0.682 nan 8.270 nan 0.000 0.452 58 K N -0.669 119.609 120.400 -0.202 0.000 2.387 58 K HA 0.163 4.490 4.320 0.012 0.000 0.197 58 K C 0.059 176.548 176.600 -0.186 0.000 1.127 58 K CA 0.023 56.189 56.287 -0.201 0.000 0.950 58 K CB 1.116 33.461 32.500 -0.258 0.000 1.017 58 K HN 0.003 nan 8.250 nan 0.000 0.519 59 I N 2.262 122.700 120.570 -0.220 0.000 2.312 59 I HA 0.162 4.339 4.170 0.012 0.000 0.290 59 I C 0.062 176.176 176.117 -0.005 0.000 1.008 59 I CA 0.050 61.251 61.300 -0.165 0.000 1.226 59 I CB 1.156 38.975 38.000 -0.302 0.000 1.371 59 I HN 0.031 nan 8.210 nan 0.000 0.468 60 K N 2.911 123.307 120.400 -0.006 0.000 2.592 60 K HA 0.174 4.501 4.320 0.012 0.000 0.203 60 K C 0.365 176.968 176.600 0.005 0.000 1.070 60 K CA -0.084 56.217 56.287 0.024 0.000 1.062 60 K CB 1.000 33.497 32.500 -0.005 0.000 0.814 60 K HN 0.516 nan 8.250 nan 0.000 0.502 61 S N -0.269 115.426 115.700 -0.008 0.000 2.578 61 S HA 0.612 5.089 4.470 0.012 0.000 0.301 61 S C 0.324 174.884 174.600 -0.067 0.000 1.091 61 S CA -0.531 57.648 58.200 -0.034 0.000 1.032 61 S CB 1.651 64.820 63.200 -0.051 0.000 1.064 61 S HN 0.241 nan 8.310 nan 0.000 0.508 62 A N 2.835 125.628 122.820 -0.046 0.000 2.390 62 A HA 0.267 4.594 4.320 0.012 0.000 0.232 62 A C 1.341 178.966 177.584 0.068 0.000 1.233 62 A CA 0.120 52.136 52.037 -0.034 0.000 0.907 62 A CB -0.218 18.840 19.000 0.098 0.000 0.967 62 A HN 0.870 nan 8.150 nan 0.000 0.512 63 K N -0.111 120.297 120.400 0.013 0.000 2.486 63 K HA 0.230 4.557 4.320 0.012 0.000 0.194 63 K C 0.308 176.899 176.600 -0.016 0.000 1.033 63 K CA 0.637 56.939 56.287 0.025 0.000 1.004 63 K CB -0.569 31.931 32.500 -0.000 0.000 0.798 63 K HN 0.512 nan 8.250 nan 0.000 0.495 64 I N -2.581 117.935 120.570 -0.090 0.000 3.343 64 I HA 0.473 4.650 4.170 0.012 0.000 0.315 64 I C -0.352 175.611 176.117 -0.257 0.000 1.153 64 I CA -1.334 59.832 61.300 -0.224 0.000 0.952 64 I CB 1.281 39.107 38.000 -0.291 0.000 1.287 64 I HN 0.153 nan 8.210 nan 0.000 0.472 65 H N -0.687 118.157 119.070 -0.377 0.000 2.906 65 H HA 0.898 5.464 4.556 0.016 0.000 0.337 65 H C -1.543 173.572 175.328 -0.355 0.000 1.257 65 H CA -1.211 54.628 56.048 -0.348 0.000 1.192 65 H CB 1.457 30.852 29.762 -0.611 0.000 1.912 65 H HN 0.468 nan 8.280 nan 0.000 0.573 66 V N 0.876 120.783 119.914 -0.013 0.000 2.487 66 V HA 0.116 4.243 4.120 0.012 0.000 0.298 66 V C -0.668 175.534 176.094 0.179 0.000 1.028 66 V CA -0.828 61.438 62.300 -0.057 0.000 0.860 66 V CB 1.211 32.970 31.823 -0.107 0.000 0.991 66 V HN 0.683 nan 8.190 nan 0.000 0.427 67 W N 5.332 126.784 121.300 0.252 0.000 2.210 67 W HA 0.519 5.183 4.660 0.006 0.000 0.330 67 W C 0.401 177.036 176.519 0.193 0.000 1.334 67 W CA -0.355 57.160 57.345 0.282 0.000 1.227 67 W CB 0.660 30.224 29.460 0.174 0.000 1.178 67 W HN 0.580 nan 8.180 nan 0.000 0.560 68 I N -0.040 120.848 120.570 0.531 0.000 2.910 68 I HA 0.721 4.898 4.170 0.012 0.000 0.310 68 I C 1.023 177.323 176.117 0.305 0.000 1.043 68 I CA -1.215 60.248 61.300 0.272 0.000 1.053 68 I CB 1.760 39.806 38.000 0.077 0.000 1.242 68 I HN 0.539 nan 8.210 nan 0.000 0.452 69 G N 2.756 111.659 108.800 0.171 0.000 3.234 69 G HA2 0.205 4.172 3.960 0.012 0.000 0.221 69 G HA3 0.205 4.172 3.960 0.012 0.000 0.221 69 G C -0.102 174.983 174.900 0.307 0.000 1.229 69 G CA 0.070 45.312 45.100 0.237 0.000 0.909 69 G HN 0.400 nan 8.290 nan 0.000 0.510 70 L N 0.478 121.807 121.223 0.177 0.000 2.295 70 L HA 0.713 5.060 4.340 0.012 0.000 0.285 70 L C -0.038 176.780 176.870 -0.086 0.000 1.035 70 L CA -0.984 53.858 54.840 0.003 0.000 0.806 70 L CB 1.295 43.240 42.059 -0.191 0.000 1.214 70 L HN 0.131 nan 8.230 nan 0.000 0.426 71 R N 4.030 124.396 120.500 -0.222 0.000 2.668 71 R HA 0.774 5.121 4.340 0.012 0.000 0.272 71 R C -1.581 174.531 176.300 -0.314 0.000 1.019 71 R CA -0.587 55.221 56.100 -0.487 0.000 0.894 71 R CB 1.723 31.343 30.300 -1.133 0.000 1.228 71 R HN 0.748 nan 8.270 nan 0.000 0.460 72 A N 2.826 125.471 122.820 -0.291 0.000 2.347 72 A HA 0.149 4.476 4.320 0.012 0.000 0.287 72 A C 0.525 177.983 177.584 -0.210 0.000 1.199 72 A CA -0.348 51.571 52.037 -0.196 0.000 0.851 72 A CB 1.107 20.009 19.000 -0.163 0.000 1.118 72 A HN 0.816 nan 8.150 nan 0.000 0.525 73 Q N 1.867 121.573 119.800 -0.157 0.000 2.135 73 Q HA -0.129 4.217 4.340 0.012 0.000 0.204 73 Q C 0.240 176.169 176.000 -0.118 0.000 0.981 73 Q CA 1.545 57.267 55.803 -0.134 0.000 0.856 73 Q CB -0.515 28.171 28.738 -0.087 0.000 0.902 73 Q HN 0.909 nan 8.270 nan 0.000 0.425 74 N N 0.542 119.179 118.700 -0.106 0.000 2.353 74 N HA -0.069 4.678 4.740 0.012 0.000 0.248 74 N C 0.496 175.942 175.510 -0.105 0.000 1.240 74 N CA 0.408 53.403 53.050 -0.092 0.000 0.862 74 N CB 0.416 38.852 38.487 -0.085 0.000 1.086 74 N HN 0.082 nan 8.380 nan 0.000 0.453 75 K N 0.791 121.140 120.400 -0.085 0.000 2.243 75 K HA -0.023 4.304 4.320 0.012 0.000 0.201 75 K C -0.102 176.444 176.600 -0.091 0.000 1.051 75 K CA 0.610 56.847 56.287 -0.084 0.000 0.970 75 K CB 0.076 32.540 32.500 -0.059 0.000 0.755 75 K HN 0.552 nan 8.250 nan 0.000 0.465 76 E N 1.246 121.396 120.200 -0.084 0.000 2.442 76 E HA -0.062 4.295 4.350 0.012 0.000 0.260 76 E C 0.921 177.431 176.600 -0.151 0.000 1.148 76 E CA 0.250 56.596 56.400 -0.089 0.000 0.976 76 E CB 0.418 30.078 29.700 -0.066 0.000 0.967 76 E HN -0.134 nan 8.360 nan 0.000 0.454 77 K N 0.753 121.038 120.400 -0.190 0.000 2.155 77 K HA -0.060 4.266 4.320 0.012 0.000 0.203 77 K C 0.580 176.941 176.600 -0.397 0.000 1.052 77 K CA 1.027 57.068 56.287 -0.409 0.000 0.948 77 K CB -0.042 32.080 32.500 -0.630 0.000 0.728 77 K HN 0.600 nan 8.250 nan 0.000 0.448 78 Q N -1.390 118.302 119.800 -0.179 0.000 2.501 78 Q HA 0.200 4.547 4.340 0.012 0.000 0.288 78 Q C -0.058 175.902 176.000 -0.067 0.000 1.051 78 Q CA -0.522 55.221 55.803 -0.101 0.000 0.788 78 Q CB 1.173 29.931 28.738 0.035 0.000 1.469 78 Q HN -0.018 nan 8.270 nan 0.000 0.416 79 C N 0.318 119.584 119.300 -0.057 0.000 2.974 79 C HA 0.368 4.835 4.460 0.012 0.000 0.282 79 C C 0.520 175.487 174.990 -0.039 0.000 1.292 79 C CA -0.116 58.874 59.018 -0.047 0.000 1.710 79 C CB -0.509 27.203 27.740 -0.047 0.000 2.036 79 C HN 0.614 nan 8.230 nan 0.000 0.629 80 S N 1.049 116.721 115.700 -0.046 0.000 2.585 80 S HA 0.225 4.701 4.470 0.012 0.000 0.273 80 S C 0.942 175.509 174.600 -0.056 0.000 1.339 80 S CA -0.182 57.985 58.200 -0.055 0.000 1.028 80 S CB 0.710 63.857 63.200 -0.090 0.000 0.906 80 S HN 0.565 nan 8.310 nan 0.000 0.528 81 I N 0.656 121.203 120.570 -0.039 0.000 3.783 81 I HA 0.207 4.384 4.170 0.012 0.000 0.310 81 I C 0.383 176.494 176.117 -0.010 0.000 1.274 81 I CA 0.360 61.649 61.300 -0.018 0.000 1.294 81 I CB -0.089 37.910 38.000 -0.000 0.000 1.051 81 I HN 0.853 nan 8.210 nan 0.000 0.435 82 E N -1.096 119.085 120.200 -0.032 0.000 2.422 82 E HA 0.147 4.504 4.350 0.012 0.000 0.280 82 E C -1.747 174.847 176.600 -0.011 0.000 1.091 82 E CA -0.953 55.458 56.400 0.019 0.000 0.849 82 E CB 0.083 29.835 29.700 0.087 0.000 1.353 82 E HN 0.105 nan 8.360 nan 0.000 0.449 83 W N 0.900 122.216 121.300 0.027 0.000 2.086 83 W HA 0.214 4.885 4.660 0.018 0.000 0.355 83 W C 2.005 178.534 176.519 0.015 0.000 1.313 83 W CA 0.508 57.865 57.345 0.021 0.000 1.358 83 W CB 0.932 30.402 29.460 0.017 0.000 1.166 83 W HN 0.735 nan 8.180 nan 0.000 0.630 84 S N -0.458 115.417 115.700 0.292 0.000 2.442 84 S HA -0.245 4.232 4.470 0.012 0.000 0.236 84 S C 0.974 175.653 174.600 0.132 0.000 1.007 84 S CA 1.506 59.803 58.200 0.161 0.000 0.965 84 S CB -0.547 62.729 63.200 0.127 0.000 0.773 84 S HN 0.613 nan 8.310 nan 0.000 0.504 85 D N 0.127 120.618 120.400 0.153 0.000 2.328 85 D HA 0.305 4.952 4.640 0.012 0.000 0.226 85 D C 1.416 177.766 176.300 0.082 0.000 1.066 85 D CA 0.505 54.553 54.000 0.079 0.000 0.861 85 D CB -0.495 40.316 40.800 0.018 0.000 0.912 85 D HN 0.509 nan 8.370 nan 0.000 0.521 86 G N 0.246 109.121 108.800 0.124 0.000 2.284 86 G HA2 -0.320 3.647 3.960 0.012 0.000 0.247 86 G HA3 -0.320 3.647 3.960 0.012 0.000 0.247 86 G C 0.529 175.506 174.900 0.127 0.000 1.012 86 G CA 0.400 45.563 45.100 0.105 0.000 0.618 86 G HN 0.871 nan 8.290 nan 0.000 0.521 87 S N 0.575 116.364 115.700 0.148 0.000 2.579 87 S HA 0.630 5.107 4.470 0.012 0.000 0.275 87 S C 0.597 175.372 174.600 0.292 0.000 1.345 87 S CA 0.578 58.872 58.200 0.158 0.000 1.031 87 S CB 1.627 64.862 63.200 0.060 0.000 0.892 87 S HN 0.870 nan 8.310 nan 0.000 0.529 88 S N 0.879 116.711 115.700 0.219 0.000 2.603 88 S HA 0.318 4.795 4.470 0.012 0.000 0.268 88 S C 0.358 175.154 174.600 0.327 0.000 1.317 88 S CA -0.680 57.649 58.200 0.215 0.000 1.012 88 S CB 0.066 63.345 63.200 0.131 0.000 0.926 88 S HN 0.649 nan 8.310 nan 0.000 0.539 89 I N 2.840 123.545 120.570 0.226 0.000 2.260 89 I HA 0.069 4.246 4.170 0.012 0.000 0.297 89 I C 0.951 177.203 176.117 0.224 0.000 1.143 89 I CA -0.076 61.377 61.300 0.254 0.000 1.271 89 I CB 0.107 38.120 38.000 0.022 0.000 1.461 89 I HN 0.664 nan 8.210 nan 0.000 0.530 90 S N 5.039 120.910 115.700 0.285 0.000 2.540 90 S HA 0.118 4.595 4.470 0.012 0.000 0.218 90 S C -0.088 174.681 174.600 0.282 0.000 0.977 90 S CA -0.243 58.087 58.200 0.217 0.000 0.918 90 S CB 0.031 63.333 63.200 0.171 0.000 0.806 90 S HN 0.586 nan 8.310 nan 0.000 0.496 91 Y N 0.564 120.967 120.300 0.171 0.000 2.552 91 Y HA 0.643 5.199 4.550 0.010 0.000 0.337 91 Y C -1.516 174.487 175.900 0.172 0.000 1.094 91 Y CA -0.721 57.465 58.100 0.144 0.000 1.028 91 Y CB 1.182 39.709 38.460 0.112 0.000 1.321 91 Y HN 0.117 nan 8.280 nan 0.000 0.456 92 E N 2.640 122.428 120.200 -0.687 0.000 2.408 92 E HA 0.291 4.648 4.350 0.012 0.000 0.275 92 E C -1.695 174.462 176.600 -0.739 0.000 0.935 92 E CA -1.075 55.014 56.400 -0.518 0.000 0.775 92 E CB 2.153 31.819 29.700 -0.056 0.000 1.277 92 E HN 0.539 nan 8.360 nan 0.000 0.455 93 N N 1.546 119.979 118.700 -0.445 0.000 2.620 93 N HA 0.152 4.899 4.740 0.012 0.000 0.277 93 N C -1.959 173.479 175.510 -0.121 0.000 1.726 93 N CA -0.300 52.601 53.050 -0.248 0.000 0.840 93 N CB 0.306 38.696 38.487 -0.163 0.000 1.379 93 N HN 0.359 nan 8.380 nan 0.000 0.506 94 W N 0.903 122.144 121.300 -0.099 0.000 2.170 94 W HA 0.395 5.047 4.660 -0.014 0.000 0.336 94 W C 0.716 177.199 176.519 -0.060 0.000 1.283 94 W CA -0.331 56.973 57.345 -0.068 0.000 1.224 94 W CB 0.673 30.091 29.460 -0.071 0.000 1.132 94 W HN 0.057 nan 8.180 nan 0.000 0.571 95 I N 3.881 124.617 120.570 0.276 0.000 2.312 95 I HA -0.038 4.139 4.170 0.012 0.000 0.291 95 I C 1.276 177.437 176.117 0.073 0.000 1.031 95 I CA -0.442 60.929 61.300 0.119 0.000 1.293 95 I CB 1.307 39.353 38.000 0.076 0.000 1.403 95 I HN 0.557 nan 8.210 nan 0.000 0.484 96 E N 4.440 124.628 120.200 -0.020 0.000 2.149 96 E HA -0.289 4.068 4.350 0.012 0.000 0.215 96 E C 1.490 177.813 176.600 -0.460 0.000 1.055 96 E CA 2.018 58.328 56.400 -0.151 0.000 0.870 96 E CB 0.033 29.662 29.700 -0.118 0.000 0.764 96 E HN 0.628 nan 8.360 nan 0.000 0.463 97 E N 0.600 120.404 120.200 -0.660 0.000 2.401 97 E HA -0.122 4.235 4.350 0.012 0.000 0.199 97 E C 1.589 178.010 176.600 -0.297 0.000 1.023 97 E CA 0.505 56.357 56.400 -0.914 0.000 0.859 97 E CB -0.047 29.353 29.700 -0.501 0.000 0.780 97 E HN 0.211 nan 8.360 nan 0.000 0.523 98 E N -0.047 120.087 120.200 -0.110 0.000 2.435 98 E HA 0.050 4.407 4.350 0.012 0.000 0.195 98 E C 0.123 176.690 176.600 -0.054 0.000 1.029 98 E CA 0.187 56.630 56.400 0.072 0.000 0.865 98 E CB 0.256 30.150 29.700 0.324 0.000 0.833 98 E HN -0.014 nan 8.360 nan 0.000 0.510 99 S N 1.145 116.700 115.700 -0.241 0.000 2.399 99 S HA 0.216 4.693 4.470 0.012 0.000 0.301 99 S C -0.320 174.230 174.600 -0.083 0.000 1.093 99 S CA -0.484 57.468 58.200 -0.415 0.000 1.077 99 S CB -0.031 62.846 63.200 -0.538 0.000 0.980 99 S HN -0.105 nan 8.310 nan 0.000 0.494 100 K N 4.351 124.709 120.400 -0.071 0.000 2.356 100 K HA 0.281 4.608 4.320 0.012 0.000 0.243 100 K C 0.194 176.771 176.600 -0.038 0.000 1.072 100 K CA -0.286 56.021 56.287 0.033 0.000 1.014 100 K CB 0.899 33.415 32.500 0.026 0.000 1.523 100 K HN 0.429 nan 8.250 nan 0.000 0.455 101 K N 0.386 120.743 120.400 -0.072 0.000 2.372 101 K HA 0.166 4.493 4.320 0.012 0.000 0.200 101 K C -0.277 176.185 176.600 -0.231 0.000 1.022 101 K CA -0.106 56.087 56.287 -0.157 0.000 1.125 101 K CB 0.485 32.860 32.500 -0.207 0.000 0.855 101 K HN 0.380 nan 8.250 nan 0.000 0.524 102 c N 1.332 119.840 118.600 -0.154 0.000 2.417 102 c HA 0.503 5.080 4.570 0.012 0.000 0.324 102 c C -0.155 174.066 174.090 0.219 0.000 1.240 102 c CA -1.194 54.996 56.329 -0.231 0.000 1.632 102 c CB 0.522 42.706 42.510 -0.543 0.000 2.241 102 c HN 0.296 nan 8.230 nan 0.000 0.499 103 L N 2.567 123.930 121.223 0.235 0.000 2.344 103 L HA 0.870 5.217 4.340 0.012 0.000 0.272 103 L C 0.611 177.833 176.870 0.587 0.000 1.035 103 L CA 0.068 55.101 54.840 0.322 0.000 0.807 103 L CB 1.343 43.466 42.059 0.106 0.000 1.237 103 L HN 0.884 nan 8.230 nan 0.000 0.442 104 G N 0.310 109.417 108.800 0.513 0.000 2.660 104 G HA2 0.599 4.566 3.960 0.012 0.000 0.290 104 G HA3 0.599 4.566 3.960 0.012 0.000 0.290 104 G C -1.455 173.736 174.900 0.484 0.000 1.432 104 G CA -0.475 44.929 45.100 0.507 0.000 0.807 104 G HN 0.497 nan 8.290 nan 0.000 0.485 105 V N -1.836 118.345 119.914 0.445 0.000 2.628 105 V HA 0.767 4.894 4.120 0.012 0.000 0.306 105 V C -0.493 175.927 176.094 0.543 0.000 1.045 105 V CA -0.990 61.598 62.300 0.480 0.000 0.905 105 V CB 1.736 33.824 31.823 0.442 0.000 0.997 105 V HN 0.958 nan 8.190 nan 0.000 0.436 106 H N 2.875 122.133 119.070 0.314 0.000 2.621 106 H HA 0.475 5.040 4.556 0.014 0.000 0.360 106 H C 0.706 175.801 175.328 -0.389 0.000 1.163 106 H CA -0.383 55.749 56.048 0.141 0.000 1.194 106 H CB 2.510 32.378 29.762 0.176 0.000 1.649 106 H HN 0.880 nan 8.280 nan 0.000 0.532 107 I N 2.256 122.282 120.570 -0.908 0.000 2.530 107 I HA -0.200 3.977 4.170 0.012 0.000 0.257 107 I C 1.354 177.235 176.117 -0.392 0.000 1.179 107 I CA 1.048 61.633 61.300 -1.193 0.000 1.440 107 I CB 0.111 37.703 38.000 -0.680 0.000 1.087 107 I HN 0.573 nan 8.210 nan 0.000 0.440 108 E N 0.193 120.473 120.200 0.134 0.000 2.265 108 E HA -0.181 4.176 4.350 0.012 0.000 0.196 108 E C 1.727 178.328 176.600 0.000 0.000 0.996 108 E CA 1.639 58.088 56.400 0.083 0.000 0.832 108 E CB -0.251 29.502 29.700 0.087 0.000 0.756 108 E HN 0.632 nan 8.360 nan 0.000 0.491 109 T N -3.708 110.840 114.554 -0.009 0.000 3.182 109 T HA 0.413 4.770 4.350 0.012 0.000 0.277 109 T C 1.153 175.923 174.700 0.115 0.000 1.013 109 T CA 0.326 62.455 62.100 0.047 0.000 0.900 109 T CB 0.509 69.440 68.868 0.105 0.000 1.098 109 T HN 0.146 nan 8.240 nan 0.000 0.543 110 G N 1.611 110.358 108.800 -0.089 0.000 2.176 110 G HA2 -0.252 3.715 3.960 0.012 0.000 0.252 110 G HA3 -0.252 3.715 3.960 0.012 0.000 0.252 110 G C 0.290 175.133 174.900 -0.095 0.000 1.024 110 G CA -0.257 44.811 45.100 -0.054 0.000 0.755 110 G HN 0.800 nan 8.290 nan 0.000 0.507 111 F N -2.510 117.458 119.950 0.030 0.000 3.071 111 F HA -0.210 4.324 4.527 0.011 0.000 0.295 111 F C 1.154 176.863 175.800 -0.151 0.000 0.919 111 F CA 1.450 59.419 58.000 -0.051 0.000 1.050 111 F CB -2.201 36.718 39.000 -0.136 0.000 1.040 111 F HN 0.529 nan 8.300 nan 0.000 0.692 112 H N -1.647 117.557 119.070 0.223 0.000 2.338 112 H HA 0.229 4.792 4.556 0.010 0.000 0.291 112 H C 0.849 176.316 175.328 0.233 0.000 0.989 112 H CA 0.276 56.446 56.048 0.204 0.000 1.281 112 H CB 0.162 29.982 29.762 0.096 0.000 1.484 112 H HN -0.147 nan 8.280 nan 0.000 0.576 113 K N 1.622 122.198 120.400 0.293 0.000 2.401 113 K HA -0.018 4.309 4.320 0.012 0.000 0.278 113 K C -0.865 175.959 176.600 0.373 0.000 1.018 113 K CA -0.053 56.345 56.287 0.184 0.000 0.981 113 K CB 0.230 32.788 32.500 0.097 0.000 0.933 113 K HN 0.270 nan 8.250 nan 0.000 0.477 114 W N 2.606 123.969 121.300 0.106 0.000 2.358 114 W HA 0.242 4.905 4.660 0.005 0.000 0.307 114 W C 0.389 176.916 176.519 0.014 0.000 1.203 114 W CA -0.563 56.843 57.345 0.102 0.000 1.279 114 W CB -0.347 29.174 29.460 0.101 0.000 1.264 114 W HN 0.447 nan 8.180 nan 0.000 0.474 115 E N 1.852 122.149 120.200 0.161 0.000 2.195 115 E HA 0.216 4.573 4.350 0.012 0.000 0.271 115 E C -0.602 175.721 176.600 -0.462 0.000 0.923 115 E CA -1.087 55.185 56.400 -0.213 0.000 0.790 115 E CB 1.419 30.875 29.700 -0.406 0.000 1.155 115 E HN 0.191 nan 8.360 nan 0.000 0.402 116 N N 1.593 120.016 118.700 -0.462 0.000 2.488 116 N HA 0.310 5.057 4.740 0.012 0.000 0.274 116 N C -1.382 173.782 175.510 -0.576 0.000 1.111 116 N CA 0.302 53.153 53.050 -0.332 0.000 0.974 116 N CB 0.373 38.763 38.487 -0.162 0.000 1.089 116 N HN 0.233 nan 8.380 nan 0.000 0.465 117 F N 0.651 120.653 119.950 0.087 0.000 2.613 117 F HA 0.264 4.806 4.527 0.026 0.000 0.314 117 F C -0.306 175.677 175.800 0.305 0.000 1.075 117 F CA -1.118 56.961 58.000 0.132 0.000 0.945 117 F CB 0.698 39.639 39.000 -0.099 0.000 1.310 117 F HN 0.315 nan 8.300 nan 0.000 0.467 118 Y N 1.494 122.046 120.300 0.420 0.000 2.569 118 Y HA 0.094 4.650 4.550 0.009 0.000 0.332 118 Y C 1.043 177.191 175.900 0.412 0.000 1.120 118 Y CA -0.781 57.488 58.100 0.283 0.000 1.416 118 Y CB 0.409 39.002 38.460 0.221 0.000 1.210 118 Y HN 0.716 nan 8.280 nan 0.000 0.528 119 c N 4.026 122.569 118.600 -0.096 0.000 2.410 119 c HA -0.149 4.428 4.570 0.012 0.000 0.281 119 c C 1.844 175.714 174.090 -0.367 0.000 1.318 119 c CA 1.113 57.269 56.329 -0.288 0.000 1.776 119 c CB -0.683 41.596 42.510 -0.386 0.000 1.942 119 c HN 0.809 nan 8.230 nan 0.000 0.508 120 E N 0.435 120.104 120.200 -0.885 0.000 2.476 120 E HA 0.054 4.411 4.350 0.012 0.000 0.191 120 E C 0.681 177.188 176.600 -0.156 0.000 1.064 120 E CA 0.105 56.179 56.400 -0.542 0.000 0.866 120 E CB -0.290 29.053 29.700 -0.595 0.000 0.952 120 E HN 0.710 nan 8.360 nan 0.000 0.492 121 Q N 0.897 120.746 119.800 0.081 0.000 2.373 121 Q HA 0.076 4.423 4.340 0.012 0.000 0.255 121 Q C -0.368 175.831 176.000 0.332 0.000 0.980 121 Q CA 0.118 56.104 55.803 0.305 0.000 0.882 121 Q CB 0.648 29.638 28.738 0.421 0.000 1.249 121 Q HN 0.032 nan 8.270 nan 0.000 0.438 122 Q N 2.677 122.573 119.800 0.160 0.000 2.314 122 Q HA 0.307 4.654 4.340 0.012 0.000 0.259 122 Q C -1.374 174.604 176.000 -0.037 0.000 0.951 122 Q CA -0.147 55.732 55.803 0.126 0.000 0.909 122 Q CB 1.389 30.162 28.738 0.059 0.000 1.236 122 Q HN 0.568 nan 8.270 nan 0.000 0.444 123 D N 2.329 122.706 120.400 -0.037 0.000 2.615 123 D HA 0.352 4.999 4.640 0.012 0.000 0.267 123 D C -2.699 173.556 176.300 -0.075 0.000 1.236 123 D CA -1.412 52.377 54.000 -0.353 0.000 0.839 123 D CB 2.004 42.103 40.800 -1.167 0.000 1.380 123 D HN 0.151 nan 8.370 nan 0.000 0.433 124 P HA 0.373 nan 4.420 nan 0.000 0.272 124 P C -1.025 176.361 177.300 0.143 0.000 1.254 124 P CA -0.176 62.890 63.100 -0.056 0.000 0.795 124 P CB 0.392 31.961 31.700 -0.218 0.000 1.022 125 F N -3.348 116.601 119.950 -0.001 0.000 2.779 125 F HA 0.700 5.233 4.527 0.011 0.000 0.316 125 F C -1.911 173.951 175.800 0.103 0.000 1.164 125 F CA -1.327 56.724 58.000 0.085 0.000 0.924 125 F CB 0.434 39.515 39.000 0.134 0.000 1.348 125 F HN -0.041 nan 8.300 nan 0.000 0.467 126 V N 0.833 120.918 119.914 0.285 0.000 2.588 126 V HA 0.557 4.684 4.120 0.012 0.000 0.304 126 V C -0.662 175.645 176.094 0.355 0.000 1.042 126 V CA -0.758 61.669 62.300 0.212 0.000 0.877 126 V CB 1.428 33.331 31.823 0.133 0.000 0.996 126 V HN 1.086 nan 8.190 nan 0.000 0.425 127 c N 3.390 122.227 118.600 0.394 0.000 2.391 127 c HA 0.765 5.342 4.570 0.012 0.000 0.339 127 c C 0.108 174.426 174.090 0.379 0.000 1.205 127 c CA -0.446 56.123 56.329 0.401 0.000 1.937 127 c CB 1.021 43.847 42.510 0.525 0.000 2.341 127 c HN 1.001 nan 8.230 nan 0.000 0.516 128 E N 0.748 121.098 120.200 0.251 0.000 2.314 128 E HA 0.725 5.082 4.350 0.012 0.000 0.272 128 E C -1.113 175.460 176.600 -0.045 0.000 0.884 128 E CA -0.282 56.124 56.400 0.010 0.000 0.753 128 E CB 1.998 31.602 29.700 -0.160 0.000 1.213 128 E HN 0.898 nan 8.360 nan 0.000 0.432 129 A N 0.000 122.715 122.820 -0.175 0.000 2.254 129 A HA 0.000 4.327 4.320 0.012 0.000 0.244 129 A CA 0.000 51.914 52.037 -0.205 0.000 0.836 129 A CB 0.000 18.861 19.000 -0.231 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486